Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-7557.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7558. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- UDP_3317 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -2.0572 -1.3211 3.1214 P -1.0146 0.848 4.1683 O -2.0567 -0.1507 3.985 O -1.8579 -0.951 1.7228 O -1.0508 -2.2648 3.555 O -1.4595 1.7886 5.1645 O -0.7563 1.5728 2.9473 O -0.6268 -0.6016 -3.9842 O -2.1317 -2.2956 -2.4843 O -0.1809 -0.0658 -0.5045 O -3.3393 -1.9619 3.2688 O 0.2152 0.2726 4.6523 O 2.6904 -0.8464 -1.3536 O 4.9178 2.8124 -1.7395 N 1.4399 1.0063 -1.8094 N 3.7468 0.9771 -1.6455 C -1.5725 -1.7409 0.6813 C 0.1678 0.3586 -1.8319 C -1.3176 -0.9324 -0.6122 C -0.0578 -0.9039 -2.7115 C -0.96 -1.8048 -1.8361 C 2.5937 0.3465 -1.6089 C 3.8179 2.2787 -1.765 C 1.5113 2.3431 -1.934 C 2.6814 3.0166 -1.907 H -1.0216 -2.5388 4.39 H -2.1954 2.2545 5.0395 H -0.0943 2.1501 2.9039 H 0.0645 -0.093 -4.4576 H -2.6119 -2.7992 -1.7927 H 4.541 0.4861 -1.5776 H -2.4034 -2.4301 0.5006 H -0.6734 -2.3294 0.8891 H -0.6248 1.0586 -2.137 H -2.2119 -0.3308 -0.8208 H 0.8667 -1.4395 -2.9351 H -0.381 -2.6787 -1.5192 H 0.6939 2.9017 -2.0386 H 2.709 4.0081 -1.9837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4545 estimate D2E/DX2 ! ! R2 R(1,4) 1.4604 estimate D2E/DX2 ! ! R3 R(1,5) 1.4462 estimate D2E/DX2 ! ! R4 R(1,11) 1.4409 estimate D2E/DX2 ! ! R5 R(2,3) 1.455 estimate D2E/DX2 ! ! R6 R(2,6) 1.4405 estimate D2E/DX2 ! ! R7 R(2,7) 1.4432 estimate D2E/DX2 ! ! R8 R(2,12) 1.4414 estimate D2E/DX2 ! ! R9 R(4,17) 1.338 estimate D2E/DX2 ! ! R10 R(5,26) 0.8793 estimate D2E/DX2 ! ! R11 R(6,27) 0.8799 estimate D2E/DX2 ! ! R12 R(7,28) 0.8794 estimate D2E/DX2 ! ! R13 R(8,20) 1.4265 estimate D2E/DX2 ! ! R14 R(8,29) 0.9801 estimate D2E/DX2 ! ! R15 R(9,21) 1.4262 estimate D2E/DX2 ! ! R16 R(9,30) 0.9811 estimate D2E/DX2 ! ! R17 R(10,18) 1.4366 estimate D2E/DX2 ! ! R18 R(10,19) 1.4334 estimate D2E/DX2 ! ! R19 R(13,22) 1.2237 estimate D2E/DX2 ! ! R20 R(14,23) 1.2228 estimate D2E/DX2 ! ! R21 R(15,18) 1.4277 estimate D2E/DX2 ! ! R22 R(15,22) 1.3442 estimate D2E/DX2 ! ! R23 R(15,24) 1.3445 estimate D2E/DX2 ! ! R24 R(16,22) 1.3148 estimate D2E/DX2 ! ! R25 R(16,23) 1.309 estimate D2E/DX2 ! ! R26 R(16,31) 0.9362 estimate D2E/DX2 ! ! R27 R(17,19) 1.5465 estimate D2E/DX2 ! ! R28 R(17,32) 1.0946 estimate D2E/DX2 ! ! R29 R(17,33) 1.0945 estimate D2E/DX2 ! ! R30 R(18,20) 1.5552 estimate D2E/DX2 ! ! R31 R(18,34) 1.1006 estimate D2E/DX2 ! ! R32 R(19,21) 1.545 estimate D2E/DX2 ! ! R33 R(19,35) 1.0978 estimate D2E/DX2 ! ! R34 R(20,21) 1.5466 estimate D2E/DX2 ! ! R35 R(20,36) 1.0916 estimate D2E/DX2 ! ! R36 R(21,37) 1.0952 estimate D2E/DX2 ! ! R37 R(23,25) 1.3625 estimate D2E/DX2 ! ! R38 R(24,25) 1.3504 estimate D2E/DX2 ! ! R39 R(24,38) 0.9955 estimate D2E/DX2 ! ! R40 R(25,39) 0.9948 estimate D2E/DX2 ! ! A1 A(3,1,4) 111.3855 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.2933 estimate D2E/DX2 ! ! A3 A(3,1,11) 107.3029 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.9491 estimate D2E/DX2 ! ! A5 A(4,1,11) 109.3966 estimate D2E/DX2 ! ! A6 A(5,1,11) 107.3579 estimate D2E/DX2 ! ! A7 A(3,2,6) 108.3071 estimate D2E/DX2 ! ! A8 A(3,2,7) 111.4889 estimate D2E/DX2 ! ! A9 A(3,2,12) 112.2946 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.2056 estimate D2E/DX2 ! ! A11 A(6,2,12) 106.9744 estimate D2E/DX2 ! ! A12 A(7,2,12) 109.3812 estimate D2E/DX2 ! ! A13 A(1,3,2) 128.856 estimate D2E/DX2 ! ! A14 A(1,4,17) 128.6807 estimate D2E/DX2 ! ! A15 A(1,5,26) 120.7422 estimate D2E/DX2 ! ! A16 A(2,6,27) 120.384 estimate D2E/DX2 ! ! A17 A(2,7,28) 120.4076 estimate D2E/DX2 ! ! A18 A(20,8,29) 105.0434 estimate D2E/DX2 ! ! A19 A(21,9,30) 104.9741 estimate D2E/DX2 ! ! A20 A(18,10,19) 107.5578 estimate D2E/DX2 ! ! A21 A(18,15,22) 122.9902 estimate D2E/DX2 ! ! A22 A(18,15,24) 119.7976 estimate D2E/DX2 ! ! A23 A(22,15,24) 117.1481 estimate D2E/DX2 ! ! A24 A(22,16,23) 121.809 estimate D2E/DX2 ! ! A25 A(22,16,31) 119.3701 estimate D2E/DX2 ! ! A26 A(23,16,31) 118.819 estimate D2E/DX2 ! ! A27 A(4,17,19) 112.1841 estimate D2E/DX2 ! ! A28 A(4,17,32) 109.7747 estimate D2E/DX2 ! ! A29 A(4,17,33) 110.1747 estimate D2E/DX2 ! ! A30 A(19,17,32) 108.4342 estimate D2E/DX2 ! ! A31 A(19,17,33) 107.7279 estimate D2E/DX2 ! ! A32 A(32,17,33) 108.4443 estimate D2E/DX2 ! ! A33 A(10,18,15) 109.618 estimate D2E/DX2 ! ! A34 A(10,18,20) 104.3343 estimate D2E/DX2 ! ! A35 A(10,18,34) 105.6192 estimate D2E/DX2 ! ! A36 A(15,18,20) 120.4292 estimate D2E/DX2 ! ! A37 A(15,18,34) 110.947 estimate D2E/DX2 ! ! A38 A(20,18,34) 104.7777 estimate D2E/DX2 ! ! A39 A(10,19,17) 112.5765 estimate D2E/DX2 ! ! A40 A(10,19,21) 102.5539 estimate D2E/DX2 ! ! A41 A(10,19,35) 109.206 estimate D2E/DX2 ! ! A42 A(17,19,21) 113.9239 estimate D2E/DX2 ! ! A43 A(17,19,35) 108.1279 estimate D2E/DX2 ! ! A44 A(21,19,35) 110.3324 estimate D2E/DX2 ! ! A45 A(8,20,18) 112.9823 estimate D2E/DX2 ! ! A46 A(8,20,21) 113.313 estimate D2E/DX2 ! ! A47 A(8,20,36) 105.0135 estimate D2E/DX2 ! ! A48 A(18,20,21) 103.7315 estimate D2E/DX2 ! ! A49 A(18,20,36) 113.0369 estimate D2E/DX2 ! ! A50 A(21,20,36) 108.9163 estimate D2E/DX2 ! ! A51 A(9,21,19) 111.3596 estimate D2E/DX2 ! ! A52 A(9,21,20) 114.9908 estimate D2E/DX2 ! ! A53 A(9,21,37) 106.9338 estimate D2E/DX2 ! ! A54 A(19,21,20) 104.7435 estimate D2E/DX2 ! ! A55 A(19,21,37) 110.1045 estimate D2E/DX2 ! ! A56 A(20,21,37) 108.675 estimate D2E/DX2 ! ! A57 A(13,22,15) 125.2705 estimate D2E/DX2 ! ! A58 A(13,22,16) 113.8312 estimate D2E/DX2 ! ! A59 A(15,22,16) 120.8799 estimate D2E/DX2 ! ! A60 A(14,23,16) 118.7466 estimate D2E/DX2 ! ! A61 A(14,23,25) 121.0711 estimate D2E/DX2 ! ! A62 A(16,23,25) 120.1812 estimate D2E/DX2 ! ! A63 A(15,24,25) 122.6882 estimate D2E/DX2 ! ! A64 A(15,24,38) 121.6024 estimate D2E/DX2 ! ! A65 A(25,24,38) 115.7028 estimate D2E/DX2 ! ! A66 A(23,25,24) 117.0497 estimate D2E/DX2 ! ! A67 A(23,25,39) 121.6458 estimate D2E/DX2 ! ! A68 A(24,25,39) 121.3039 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -58.413 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 65.2421 estimate D2E/DX2 ! ! D3 D(11,1,3,2) -178.1197 estimate D2E/DX2 ! ! D4 D(3,1,4,17) 167.3574 estimate D2E/DX2 ! ! D5 D(5,1,4,17) 44.0756 estimate D2E/DX2 ! ! D6 D(11,1,4,17) -74.1845 estimate D2E/DX2 ! ! D7 D(3,1,5,26) 52.532 estimate D2E/DX2 ! ! D8 D(4,1,5,26) 176.4397 estimate D2E/DX2 ! ! D9 D(11,1,5,26) -64.0719 estimate D2E/DX2 ! ! D10 D(6,2,3,1) -177.9695 estimate D2E/DX2 ! ! D11 D(7,2,3,1) 63.0888 estimate D2E/DX2 ! ! D12 D(12,2,3,1) -60.0642 estimate D2E/DX2 ! ! D13 D(3,2,6,27) -59.7699 estimate D2E/DX2 ! ! D14 D(7,2,6,27) 61.2274 estimate D2E/DX2 ! ! D15 D(12,2,6,27) 178.9791 estimate D2E/DX2 ! ! D16 D(3,2,7,28) -174.0005 estimate D2E/DX2 ! ! D17 D(6,2,7,28) 66.9972 estimate D2E/DX2 ! ! D18 D(12,2,7,28) -49.2018 estimate D2E/DX2 ! ! D19 D(1,4,17,19) -174.8916 estimate D2E/DX2 ! ! D20 D(1,4,17,32) 64.4781 estimate D2E/DX2 ! ! D21 D(1,4,17,33) -54.8811 estimate D2E/DX2 ! ! D22 D(29,8,20,18) 66.6957 estimate D2E/DX2 ! ! D23 D(29,8,20,21) -175.6895 estimate D2E/DX2 ! ! D24 D(29,8,20,36) -56.9347 estimate D2E/DX2 ! ! D25 D(30,9,21,19) -58.0579 estimate D2E/DX2 ! ! D26 D(30,9,21,20) -176.9903 estimate D2E/DX2 ! ! D27 D(30,9,21,37) 62.2658 estimate D2E/DX2 ! ! D28 D(19,10,18,15) -168.7338 estimate D2E/DX2 ! ! D29 D(19,10,18,20) -38.4898 estimate D2E/DX2 ! ! D30 D(19,10,18,34) 71.6798 estimate D2E/DX2 ! ! D31 D(18,10,19,17) 165.2822 estimate D2E/DX2 ! ! D32 D(18,10,19,21) 42.4267 estimate D2E/DX2 ! ! D33 D(18,10,19,35) -74.6079 estimate D2E/DX2 ! ! D34 D(22,15,18,10) 70.9941 estimate D2E/DX2 ! ! D35 D(22,15,18,20) -49.9492 estimate D2E/DX2 ! ! D36 D(22,15,18,34) -172.7419 estimate D2E/DX2 ! ! D37 D(24,15,18,10) -106.0077 estimate D2E/DX2 ! ! D38 D(24,15,18,20) 133.0489 estimate D2E/DX2 ! ! D39 D(24,15,18,34) 10.2563 estimate D2E/DX2 ! ! D40 D(18,15,22,13) -4.2003 estimate D2E/DX2 ! ! D41 D(18,15,22,16) 177.4608 estimate D2E/DX2 ! ! D42 D(24,15,22,13) 172.8758 estimate D2E/DX2 ! ! D43 D(24,15,22,16) -5.463 estimate D2E/DX2 ! ! D44 D(18,15,24,25) 179.3077 estimate D2E/DX2 ! ! D45 D(18,15,24,38) 0.282 estimate D2E/DX2 ! ! D46 D(22,15,24,25) 2.1336 estimate D2E/DX2 ! ! D47 D(22,15,24,38) -176.8921 estimate D2E/DX2 ! ! D48 D(23,16,22,13) -172.709 estimate D2E/DX2 ! ! D49 D(23,16,22,15) 5.8084 estimate D2E/DX2 ! ! D50 D(31,16,22,13) 6.7882 estimate D2E/DX2 ! ! D51 D(31,16,22,15) -174.6944 estimate D2E/DX2 ! ! D52 D(22,16,23,14) 177.1196 estimate D2E/DX2 ! ! D53 D(22,16,23,25) -2.512 estimate D2E/DX2 ! ! D54 D(31,16,23,14) -2.3802 estimate D2E/DX2 ! ! D55 D(31,16,23,25) 177.9881 estimate D2E/DX2 ! ! D56 D(4,17,19,10) 62.7705 estimate D2E/DX2 ! ! D57 D(4,17,19,21) 179.0005 estimate D2E/DX2 ! ! D58 D(4,17,19,35) -57.9597 estimate D2E/DX2 ! ! D59 D(32,17,19,10) -175.827 estimate D2E/DX2 ! ! D60 D(32,17,19,21) -59.5969 estimate D2E/DX2 ! ! D61 D(32,17,19,35) 63.4428 estimate D2E/DX2 ! ! D62 D(33,17,19,10) -58.6541 estimate D2E/DX2 ! ! D63 D(33,17,19,21) 57.5759 estimate D2E/DX2 ! ! D64 D(33,17,19,35) -179.3843 estimate D2E/DX2 ! ! D65 D(10,18,20,8) 141.0328 estimate D2E/DX2 ! ! D66 D(10,18,20,21) 17.9291 estimate D2E/DX2 ! ! D67 D(10,18,20,36) -99.8818 estimate D2E/DX2 ! ! D68 D(15,18,20,8) -95.4635 estimate D2E/DX2 ! ! D69 D(15,18,20,21) 141.4328 estimate D2E/DX2 ! ! D70 D(15,18,20,36) 23.622 estimate D2E/DX2 ! ! D71 D(34,18,20,8) 30.251 estimate D2E/DX2 ! ! D72 D(34,18,20,21) -92.8527 estimate D2E/DX2 ! ! D73 D(34,18,20,36) 149.3364 estimate D2E/DX2 ! ! D74 D(10,19,21,9) -153.6437 estimate D2E/DX2 ! ! D75 D(10,19,21,20) -28.7545 estimate D2E/DX2 ! ! D76 D(10,19,21,37) 87.9193 estimate D2E/DX2 ! ! D77 D(17,19,21,9) 84.413 estimate D2E/DX2 ! ! D78 D(17,19,21,20) -150.6977 estimate D2E/DX2 ! ! D79 D(17,19,21,37) -34.0239 estimate D2E/DX2 ! ! D80 D(35,19,21,9) -37.4165 estimate D2E/DX2 ! ! D81 D(35,19,21,20) 87.4728 estimate D2E/DX2 ! ! D82 D(35,19,21,37) -155.8535 estimate D2E/DX2 ! ! D83 D(8,20,21,9) 6.219 estimate D2E/DX2 ! ! D84 D(8,20,21,19) -116.3412 estimate D2E/DX2 ! ! D85 D(8,20,21,37) 126.0045 estimate D2E/DX2 ! ! D86 D(18,20,21,9) 129.105 estimate D2E/DX2 ! ! D87 D(18,20,21,19) 6.5449 estimate D2E/DX2 ! ! D88 D(18,20,21,37) -111.1094 estimate D2E/DX2 ! ! D89 D(36,20,21,9) -110.2594 estimate D2E/DX2 ! ! D90 D(36,20,21,19) 127.1804 estimate D2E/DX2 ! ! D91 D(36,20,21,37) 9.5261 estimate D2E/DX2 ! ! D92 D(14,23,25,24) 179.557 estimate D2E/DX2 ! ! D93 D(14,23,25,39) -0.6988 estimate D2E/DX2 ! ! D94 D(16,23,25,24) -0.8201 estimate D2E/DX2 ! ! D95 D(16,23,25,39) 178.9241 estimate D2E/DX2 ! ! D96 D(15,24,25,23) 0.9305 estimate D2E/DX2 ! ! D97 D(15,24,25,39) -178.8146 estimate D2E/DX2 ! ! D98 D(38,24,25,23) -179.9904 estimate D2E/DX2 ! ! D99 D(38,24,25,39) 0.2644 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 217 maximum allowed number of steps= 234. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.624502 0.000000 3 O 1.454524 1.454982 0.000000 4 O 1.460403 3.150877 2.407810 0.000000 5 O 1.446174 3.172849 2.380368 2.394669 0.000000 6 O 3.768519 1.440513 2.347073 4.416948 4.380363 7 O 3.177626 1.443224 2.395478 3.013717 3.896563 8 O 7.283768 8.289450 8.109012 5.848721 7.732111 9 O 5.690261 7.442259 6.816015 4.425224 6.135343 10 O 4.271233 4.833751 4.866358 2.925196 4.698071 11 O 1.440879 3.756177 2.332049 2.367822 2.326132 12 O 3.169753 1.441440 2.405411 3.791690 3.040596 13 O 6.541458 6.862171 7.177716 5.492013 6.332676 14 O 9.453296 8.599671 9.497026 8.488864 9.456949 15 N 6.477599 6.463940 6.865853 5.213727 6.758733 16 N 7.854392 7.515841 8.164256 6.817307 7.782807 17 C 2.522946 4.378678 3.698327 1.337953 2.967287 18 C 5.683942 6.135143 6.248529 4.295859 6.114401 19 C 3.825946 5.110265 4.721395 2.396768 4.383153 20 C 6.180160 7.163537 7.028942 4.785979 6.489000 21 C 5.100453 6.564537 6.150122 3.768417 5.411451 22 C 6.840139 6.829888 7.291443 5.709682 6.838650 23 C 8.447027 7.784858 8.571780 7.403406 8.523499 24 C 7.191497 6.771526 7.347396 5.964461 7.610928 25 C 8.158111 7.434549 8.197380 7.037225 8.464984 26 H 2.040737 3.394056 2.634099 3.214726 0.879292 27 H 4.059941 2.032614 2.629866 4.624893 4.892640 28 H 3.993684 2.034975 3.211459 3.757939 4.564008 29 H 7.965619 8.743917 8.705189 6.529099 8.376298 30 H 5.161478 7.168470 6.380017 4.042660 5.596473 31 H 8.299567 8.000689 8.653189 7.341922 8.073367 32 H 2.866763 5.111431 4.178147 1.994763 3.344579 33 H 2.813314 4.578803 4.030490 1.999521 2.693256 34 H 5.946891 6.320847 6.402470 4.522951 6.604947 35 H 4.067624 5.264429 4.811677 2.641943 4.923021 36 H 6.726396 7.696118 7.622011 5.418312 6.817575 37 H 5.117411 6.722107 6.284503 3.959387 5.134925 38 H 7.212918 6.757386 7.291550 5.958449 7.811854 39 H 8.785163 7.854841 8.696717 7.693334 9.174016 6 7 8 9 10 6 O 0.000000 7 O 2.336030 0.000000 8 O 9.492374 7.265706 0.000000 9 O 8.696935 6.808709 2.717363 0.000000 10 O 6.100097 3.864068 3.548834 3.563318 0.000000 11 O 4.603648 4.389687 7.862193 5.887938 5.273375 12 O 2.316296 2.354009 8.721372 7.939436 5.183049 13 O 8.163977 6.019137 4.240731 5.160553 3.094297 14 O 9.454276 7.463117 6.887428 8.737382 5.983812 15 N 7.593010 5.269764 3.403872 4.910637 2.340760 16 N 8.610470 6.459611 5.204824 6.780185 4.220942 17 C 5.706945 4.096529 4.894818 3.262119 2.479644 18 C 7.324112 5.016871 2.487121 3.571849 1.436558 19 C 6.387037 4.388750 3.457892 2.454757 1.433416 20 C 8.440717 6.216427 1.426503 2.507890 2.363983 21 C 7.884822 5.859231 2.484562 1.426159 2.324710 22 C 8.024153 5.786646 4.112489 5.484198 3.014647 23 C 8.724054 6.605102 5.742502 7.539188 4.803742 24 C 7.715039 5.437137 4.176847 5.923835 3.272585 25 C 8.286202 6.120994 5.324502 7.191570 4.434068 26 H 4.417918 4.365435 8.604408 6.967601 5.547850 27 H 0.879907 2.629263 9.594007 8.792897 6.338607 28 H 2.665477 0.879433 7.436486 7.276534 4.066313 29 H 9.922087 7.634209 0.980141 3.683565 3.960803 30 H 8.413000 6.710085 3.684120 0.981079 3.878234 31 H 9.119124 7.051030 5.803531 7.285937 4.873651 32 H 6.359272 4.972171 5.158794 3.000257 3.397006 33 H 5.987898 4.412508 5.170737 3.675270 2.703435 34 H 7.385224 5.111927 2.483630 3.693511 2.031349 35 H 6.393886 4.465539 3.548658 2.575675 2.072494 36 H 9.024154 6.805197 2.008290 3.150640 2.982002 37 H 8.111213 6.177841 3.232799 2.035469 2.810143 38 H 7.600051 5.359874 4.219327 5.932503 3.453230 39 H 8.567341 6.500289 6.031492 7.963643 5.209243 11 12 13 14 15 11 O 0.000000 12 O 4.420581 0.000000 13 O 7.679076 6.591632 0.000000 14 O 10.772962 8.331875 4.300819 0.000000 15 N 7.578857 6.617535 2.281228 3.919524 0.000000 16 N 9.110482 7.254709 2.127519 2.179083 2.312899 17 C 3.140952 4.797801 4.807626 8.289560 4.777578 18 C 6.610719 6.484944 2.836249 5.347165 1.427676 19 C 4.495476 5.613952 4.076902 7.360336 3.577101 20 C 6.903013 7.462187 3.065910 6.285878 2.589547 21 C 5.634337 6.913467 3.804833 7.475052 3.696284 22 C 8.020047 6.698160 1.223740 3.391041 1.344169 23 C 9.723546 7.627950 3.347649 1.222811 2.697380 24 C 8.314474 7.024685 3.449645 3.444171 1.344491 25 C 9.371403 7.525696 3.902448 2.251941 2.364774 26 H 2.638491 3.082604 7.045006 10.073856 7.553759 27 H 4.714013 3.144653 8.623129 9.841936 7.853715 28 H 5.250878 2.584124 5.904225 6.864470 5.086968 29 H 8.647306 9.118479 4.134946 6.275662 3.180118 30 H 5.181599 7.678963 5.667506 9.390914 5.558704 31 H 9.569714 7.587475 2.291387 2.362173 3.152961 32 H 2.959400 5.603416 5.647385 9.279107 5.649416 33 H 3.592360 4.660653 4.306291 8.037982 4.782764 34 H 6.761258 6.886072 3.902985 5.827026 2.091182 35 H 4.544925 6.017452 4.958050 7.845785 4.012581 36 H 7.513435 7.805407 2.485718 5.993290 2.752762 37 H 5.673648 6.866807 3.580258 7.634002 4.120573 38 H 8.251654 7.204822 4.301568 4.235418 2.049778 39 H 9.990575 8.013083 4.895257 2.523515 3.263709 16 17 18 19 20 16 N 0.000000 17 C 6.410653 0.000000 18 C 3.636829 3.708466 0.000000 19 C 5.510177 1.546541 2.315332 0.000000 20 C 4.376014 3.808671 1.555152 2.448463 0.000000 21 C 5.470764 2.591629 2.439723 1.544957 1.546580 22 C 1.314776 5.192252 2.436158 4.234060 3.132041 23 C 1.309007 7.155276 4.124862 6.165507 5.103514 24 C 2.635650 5.747058 2.398678 4.525343 3.689118 25 C 2.315819 6.886855 3.659069 5.767418 4.849820 26 H 8.457331 3.833352 6.965748 5.262142 7.350722 27 H 9.034972 5.945177 7.509680 6.547410 8.638450 28 H 6.068527 4.718570 5.070106 4.833345 6.392258 29 H 4.755245 5.639471 2.666255 4.171558 1.929088 30 H 7.396971 2.884619 4.207133 2.560026 3.310556 31 H 0.936186 6.887455 4.382443 6.104698 4.936273 32 H 7.351171 1.094552 4.452917 2.158794 4.260131 33 H 6.074151 1.094483 3.916223 2.149536 3.921139 34 H 4.399898 4.083889 1.100591 2.601743 2.122014 35 H 6.156041 2.157202 2.675924 1.097820 2.922899 36 H 3.974670 4.372515 2.222313 3.228650 1.091588 37 H 5.515393 2.672329 3.102282 2.179319 2.162395 38 H 3.630263 5.838507 2.605161 4.558626 3.937060 39 H 3.221548 7.647514 4.449673 6.519437 5.684419 21 22 23 24 25 21 C 0.000000 22 C 4.160348 0.000000 23 C 6.285567 2.292690 0.000000 24 C 4.829284 2.294274 2.313679 0.000000 25 C 6.042410 2.688120 1.362458 1.350357 0.000000 26 H 6.269519 7.575101 9.193100 8.381021 9.177521 27 H 8.079480 8.412917 9.080836 7.897922 8.521610 28 H 6.233640 5.553709 6.092657 5.101027 5.621396 29 H 3.294256 3.834724 5.192597 3.794255 4.798264 30 H 1.928598 6.085021 8.193178 6.592723 7.864834 31 H 5.964566 1.952548 1.942011 3.571352 3.157538 32 H 2.816837 6.093481 8.124673 6.635932 7.830598 33 H 2.789993 4.906566 6.960647 5.880056 6.903084 34 H 2.898613 3.338371 4.622187 2.500814 3.849366 35 H 2.184208 4.916668 6.637732 4.717115 6.027379 36 H 2.162886 2.816226 4.889144 3.965573 4.920056 37 H 1.095157 4.243668 6.501307 5.382503 6.478049 38 H 4.992748 3.212932 3.197243 0.995549 1.995163 39 H 6.875547 3.682538 2.065990 2.051629 0.994845 26 27 28 29 30 26 H 0.000000 27 H 4.977487 0.000000 28 H 5.005413 2.997717 0.000000 29 H 9.243461 10.040558 7.697298 0.000000 30 H 6.389260 8.508367 7.272684 4.646324 0.000000 31 H 8.700850 9.606890 6.658734 5.354326 7.874226 32 H 4.128997 6.526129 5.664453 6.011349 2.332152 33 H 3.524400 6.368237 4.945776 5.842361 3.342237 34 H 7.463274 7.443058 5.184928 2.680765 4.353129 35 H 5.783123 6.405245 4.951008 4.297076 2.682832 36 H 7.644032 9.306790 6.921175 2.185084 3.905703 37 H 5.945468 8.405061 6.554641 3.939354 2.250830 38 H 8.594701 7.672446 5.061074 3.900761 6.594622 39 H 9.869312 8.743774 5.932899 5.471068 8.642210 31 32 33 34 35 31 H 0.000000 32 H 7.813311 0.000000 33 H 6.418849 1.775943 0.000000 34 H 5.227444 4.721375 4.542927 0.000000 35 H 6.844102 2.487937 3.047153 2.486303 0.000000 36 H 4.364771 4.845501 4.217622 3.016959 3.895800 37 H 5.851962 2.869058 2.451003 3.795857 3.058201 38 H 4.565942 6.668500 6.148605 2.268407 4.513952 39 H 3.990692 8.588294 7.736764 4.453905 6.662856 36 37 38 39 36 H 0.000000 37 H 2.257686 0.000000 38 H 4.436168 5.706667 0.000000 39 H 5.828857 7.380864 2.299514 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.401460 0.668751 0.336086 2 15 0 3.297250 -1.865579 -0.337947 3 8 0 3.891417 -0.537698 -0.312037 4 8 0 2.072301 1.031246 -0.148383 5 8 0 3.400342 0.501320 1.772535 6 8 0 4.177716 -2.741088 -1.068250 7 8 0 2.015835 -1.858534 -1.001890 8 8 0 -3.354624 3.035198 -1.008733 9 8 0 -0.994534 4.214504 -0.358139 10 8 0 -0.826060 0.656182 -0.273292 11 8 0 4.328533 1.727721 0.027458 12 8 0 3.148719 -2.424064 0.982576 13 8 0 -2.910591 -0.002863 1.916471 14 8 0 -5.110069 -3.438668 0.554640 15 7 0 -2.969563 -0.281438 -0.346916 16 7 0 -4.060186 -1.634298 1.179457 17 6 0 1.211099 1.920567 0.359118 18 6 0 -2.186553 0.863370 -0.685397 19 6 0 -0.144100 1.911936 -0.385965 20 6 0 -2.552122 2.263842 -0.116593 21 6 0 -1.178554 2.908134 0.183584 22 6 0 -3.295215 -0.597337 0.918371 23 6 0 -4.443019 -2.462927 0.241208 24 6 0 -3.363423 -1.130614 -1.312023 25 6 0 -4.093168 -2.237622 -1.056148 26 1 0 4.124835 0.236800 2.194783 27 1 0 4.379260 -2.570518 -1.907608 28 1 0 1.517459 -2.582996 -1.015280 29 1 0 -4.210039 2.559219 -1.057574 30 1 0 -0.072892 4.457722 -0.125896 31 1 0 -4.335156 -1.791817 2.060380 32 1 0 1.636099 2.927061 0.292859 33 1 0 1.013905 1.696584 1.412132 34 1 0 -2.147502 1.004845 -1.776158 35 1 0 0.047393 2.125093 -1.445730 36 1 0 -3.128448 2.211819 0.808991 37 1 0 -1.060958 2.993461 1.269060 38 1 0 -3.119116 -0.985515 -2.266160 39 1 0 -4.358807 -2.861334 -1.784253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2622601 0.1147135 0.0881771 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2908.5076073455 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.14013546 A.U. after 15 cycles Convg = 0.7678D-08 -V/T = 2.0045 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23186 -77.23044 -19.24080 -19.21139 -19.20733 Alpha occ. eigenvalues -- -19.20706 -19.19251 -19.18054 -19.17027 -19.16536 Alpha occ. eigenvalues -- -19.12853 -19.10966 -19.06878 -19.05473 -14.43865 Alpha occ. eigenvalues -- -14.39367 -10.34427 -10.31518 -10.28899 -10.28108 Alpha occ. eigenvalues -- -10.27194 -10.26644 -10.26623 -10.26457 -10.20187 Alpha occ. eigenvalues -- -6.69434 -6.69073 -4.85819 -4.85731 -4.85512 Alpha occ. eigenvalues -- -4.85357 -4.85346 -4.84979 -1.23673 -1.17971 Alpha occ. eigenvalues -- -1.14182 -1.12376 -1.12190 -1.11781 -1.08087 Alpha occ. eigenvalues -- -1.04931 -1.04376 -1.03166 -1.01594 -0.96405 Alpha occ. eigenvalues -- -0.95808 -0.94111 -0.83907 -0.81395 -0.78450 Alpha occ. eigenvalues -- -0.76768 -0.75085 -0.73121 -0.69257 -0.67581 Alpha occ. eigenvalues -- -0.67470 -0.66762 -0.65082 -0.63073 -0.61701 Alpha occ. eigenvalues -- -0.59656 -0.58874 -0.56853 -0.55738 -0.54478 Alpha occ. eigenvalues -- -0.53929 -0.52312 -0.51580 -0.50090 -0.49765 Alpha occ. eigenvalues -- -0.49387 -0.49209 -0.48224 -0.47974 -0.47623 Alpha occ. eigenvalues -- -0.46940 -0.44843 -0.44547 -0.43941 -0.43504 Alpha occ. eigenvalues -- -0.42070 -0.41343 -0.40836 -0.40410 -0.39559 Alpha occ. eigenvalues -- -0.39027 -0.38915 -0.38582 -0.36943 -0.36473 Alpha occ. eigenvalues -- -0.35309 -0.34089 -0.32935 -0.30559 -0.29483 Alpha occ. eigenvalues -- -0.28711 -0.28007 -0.27950 -0.27914 -0.27155 Alpha occ. eigenvalues -- -0.26342 -0.25913 -0.25360 -0.25305 Alpha virt. eigenvalues -- -0.05468 -0.00189 0.02272 0.03412 0.05555 Alpha virt. eigenvalues -- 0.06439 0.06762 0.07606 0.07879 0.09547 Alpha virt. eigenvalues -- 0.09964 0.11439 0.11817 0.12216 0.12967 Alpha virt. eigenvalues -- 0.13624 0.14521 0.14748 0.16448 0.16523 Alpha virt. eigenvalues -- 0.16884 0.17951 0.18318 0.19025 0.19978 Alpha virt. eigenvalues -- 0.20483 0.21193 0.22174 0.22970 0.23957 Alpha virt. eigenvalues -- 0.24371 0.25684 0.25888 0.26747 0.27419 Alpha virt. eigenvalues -- 0.28132 0.28642 0.29516 0.32670 0.33023 Alpha virt. eigenvalues -- 0.35037 0.36085 0.36803 0.37557 0.37639 Alpha virt. eigenvalues -- 0.40103 0.40590 0.42365 0.44131 0.44939 Alpha virt. eigenvalues -- 0.45890 0.48056 0.49394 0.50712 0.51166 Alpha virt. eigenvalues -- 0.52998 0.53590 0.55441 0.56116 0.56398 Alpha virt. eigenvalues -- 0.57141 0.58134 0.58556 0.59533 0.60771 Alpha virt. eigenvalues -- 0.61340 0.61737 0.63615 0.63771 0.64722 Alpha virt. eigenvalues -- 0.66470 0.66591 0.67379 0.67608 0.69596 Alpha virt. eigenvalues -- 0.70701 0.71870 0.73372 0.75814 0.76235 Alpha virt. eigenvalues -- 0.77585 0.77725 0.78162 0.78871 0.79666 Alpha virt. eigenvalues -- 0.80538 0.81390 0.82482 0.82808 0.83209 Alpha virt. eigenvalues -- 0.83631 0.84694 0.85256 0.85976 0.86816 Alpha virt. eigenvalues -- 0.87172 0.88005 0.88638 0.89460 0.90262 Alpha virt. eigenvalues -- 0.91118 0.92644 0.93164 0.93741 0.94580 Alpha virt. eigenvalues -- 0.95279 0.95844 0.97020 0.97401 0.98151 Alpha virt. eigenvalues -- 0.98712 1.00454 1.01286 1.01462 1.02800 Alpha virt. eigenvalues -- 1.03151 1.03780 1.04883 1.05247 1.05994 Alpha virt. eigenvalues -- 1.06585 1.07124 1.07949 1.08846 1.09897 Alpha virt. eigenvalues -- 1.10046 1.12483 1.13221 1.13913 1.15460 Alpha virt. eigenvalues -- 1.15971 1.17060 1.17616 1.17832 1.19314 Alpha virt. eigenvalues -- 1.20233 1.21077 1.22972 1.24583 1.24907 Alpha virt. eigenvalues -- 1.25655 1.26719 1.27940 1.29210 1.29919 Alpha virt. eigenvalues -- 1.31470 1.32134 1.32683 1.33567 1.34060 Alpha virt. eigenvalues -- 1.35152 1.35800 1.36002 1.39265 1.39832 Alpha virt. eigenvalues -- 1.40527 1.41399 1.41851 1.42745 1.43506 Alpha virt. eigenvalues -- 1.44032 1.45215 1.48769 1.51683 1.52438 Alpha virt. eigenvalues -- 1.52947 1.55666 1.57301 1.58584 1.61895 Alpha virt. eigenvalues -- 1.62018 1.64181 1.65142 1.65631 1.66233 Alpha virt. eigenvalues -- 1.67454 1.69010 1.70351 1.72086 1.73202 Alpha virt. eigenvalues -- 1.74405 1.74792 1.75302 1.76982 1.78338 Alpha virt. eigenvalues -- 1.78539 1.79626 1.80310 1.81090 1.81596 Alpha virt. eigenvalues -- 1.81677 1.82801 1.83754 1.85463 1.86690 Alpha virt. eigenvalues -- 1.86898 1.87724 1.88785 1.89362 1.90054 Alpha virt. eigenvalues -- 1.91163 1.91562 1.92834 1.93055 1.93989 Alpha virt. eigenvalues -- 1.97072 1.98002 1.98147 1.99528 2.00517 Alpha virt. eigenvalues -- 2.01252 2.02125 2.04012 2.05383 2.06674 Alpha virt. eigenvalues -- 2.08698 2.09326 2.10227 2.12192 2.13628 Alpha virt. eigenvalues -- 2.16133 2.17057 2.17944 2.21196 2.21668 Alpha virt. eigenvalues -- 2.22449 2.22958 2.25160 2.25227 2.26774 Alpha virt. eigenvalues -- 2.27016 2.28907 2.30156 2.31168 2.32576 Alpha virt. eigenvalues -- 2.33235 2.34097 2.36309 2.38203 2.39924 Alpha virt. eigenvalues -- 2.42816 2.44691 2.45279 2.48097 2.48781 Alpha virt. eigenvalues -- 2.51145 2.53134 2.53866 2.55698 2.56760 Alpha virt. eigenvalues -- 2.59691 2.60191 2.61533 2.62809 2.64679 Alpha virt. eigenvalues -- 2.67228 2.68895 2.70456 2.70849 2.72547 Alpha virt. eigenvalues -- 2.73903 2.74724 2.76223 2.79375 2.80929 Alpha virt. eigenvalues -- 2.81825 2.82868 2.84030 2.88913 2.90478 Alpha virt. eigenvalues -- 2.90901 2.91806 2.92344 2.97878 2.98289 Alpha virt. eigenvalues -- 3.01599 3.02227 3.06174 3.09420 3.20836 Alpha virt. eigenvalues -- 3.31336 3.39198 3.45895 3.60146 3.64856 Alpha virt. eigenvalues -- 3.67631 3.80395 3.81906 3.89537 3.94979 Alpha virt. eigenvalues -- 3.97785 3.99130 4.00727 4.04748 4.07322 Alpha virt. eigenvalues -- 4.13548 4.17137 4.18395 4.25138 4.27650 Alpha virt. eigenvalues -- 4.34167 4.40485 4.46160 4.56891 4.66160 Alpha virt. eigenvalues -- 4.72968 4.79408 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.869415 2 P 0.810782 3 O -0.301095 4 O -0.380080 5 O -0.519274 6 O -0.472976 7 O -0.517812 8 O -0.608801 9 O -0.613354 10 O -0.503292 11 O -0.544523 12 O -0.575258 13 O -0.532867 14 O -0.537577 15 N -0.502723 16 N -0.608440 17 C -0.060729 18 C 0.251585 19 C 0.100349 20 C 0.071813 21 C 0.102803 22 C 0.779017 23 C 0.609122 24 C 0.103438 25 C -0.227595 26 H 0.454227 27 H 0.432052 28 H 0.456203 29 H 0.393609 30 H 0.398013 31 H 0.352893 32 H 0.161391 33 H 0.181212 34 H 0.161630 35 H 0.151128 36 H 0.177952 37 H 0.153092 38 H 0.177948 39 H 0.156721 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.869415 2 P 0.810782 3 O -0.301095 4 O -0.380080 5 O -0.065047 6 O -0.040924 7 O -0.061609 8 O -0.215192 9 O -0.215340 10 O -0.503292 11 O -0.544523 12 O -0.575258 13 O -0.532867 14 O -0.537577 15 N -0.502723 16 N -0.255548 17 C 0.281875 18 C 0.413215 19 C 0.251476 20 C 0.249764 21 C 0.255895 22 C 0.779017 23 C 0.609122 24 C 0.281386 25 C -0.070874 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 11512.5683 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2189 Y= -0.3090 Z= -5.0172 Tot= 5.1724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.196900799 RMS 0.039325502 Step number 1 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00288 0.01001 0.01326 0.01341 Eigenvalues --- 0.01346 0.01990 0.02476 0.02513 0.02562 Eigenvalues --- 0.02610 0.02662 0.02664 0.02744 0.02807 Eigenvalues --- 0.02859 0.02986 0.03466 0.04168 0.04436 Eigenvalues --- 0.04898 0.04959 0.05023 0.05259 0.05265 Eigenvalues --- 0.05331 0.05337 0.05448 0.05487 0.05523 Eigenvalues --- 0.05633 0.06034 0.06147 0.06390 0.07904 Eigenvalues --- 0.09069 0.10748 0.11759 0.12541 0.13239 Eigenvalues --- 0.13527 0.14041 0.14719 0.15242 0.15301 Eigenvalues --- 0.15750 0.15947 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17008 0.19636 0.20122 0.22104 0.22377 Eigenvalues --- 0.22426 0.22618 0.22729 0.22763 0.23451 Eigenvalues --- 0.24577 0.24964 0.24992 0.24999 0.25000 Eigenvalues --- 0.25000 0.25756 0.26879 0.27736 0.27947 Eigenvalues --- 0.33617 0.33924 0.34223 0.34292 0.34300 Eigenvalues --- 0.34630 0.37840 0.38063 0.41325 0.41496 Eigenvalues --- 0.41546 0.48480 0.48606 0.48914 0.50871 Eigenvalues --- 0.51176 0.51357 0.54424 0.55856 0.57666 Eigenvalues --- 0.60928 0.61185 0.63473 0.76994 0.77152 Eigenvalues --- 0.77199 0.91440 0.93745 0.93749 0.93947 Eigenvalues --- 0.94149 0.97668 0.99030 0.99865 1.00130 Eigenvalues --- 1.003031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=1.514D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.121D+00. Angle between NR and scaled steps= 49.43 degrees. Angle between quadratic step and forces= 8.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04731468 RMS(Int)= 0.00033886 Iteration 2 RMS(Cart)= 0.00087227 RMS(Int)= 0.00006038 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00006038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74865 0.19690 0.00000 0.09557 0.09557 2.84423 R2 2.75976 0.13711 0.00000 0.06737 0.06737 2.82713 R3 2.73287 0.17152 0.00000 0.08178 0.08178 2.81465 R4 2.72287 0.07278 0.00000 0.03430 0.03430 2.75717 R5 2.74952 0.18564 0.00000 0.09019 0.09019 2.83971 R6 2.72218 0.19470 0.00000 0.09168 0.09168 2.81385 R7 2.72730 0.18194 0.00000 0.08618 0.08618 2.81348 R8 2.72393 0.06359 0.00000 0.03001 0.03001 2.75393 R9 2.52836 0.06940 0.00000 0.04088 0.04088 2.56925 R10 1.66162 0.11766 0.00000 0.06217 0.06217 1.72379 R11 1.66278 0.12166 0.00000 0.06435 0.06435 1.72713 R12 1.66189 0.11607 0.00000 0.06134 0.06134 1.72323 R13 2.69570 -0.00000 0.00000 -0.00000 -0.00000 2.69570 R14 1.85220 -0.00931 0.00000 -0.00570 -0.00570 1.84650 R15 2.69505 -0.00077 0.00000 -0.00050 -0.00050 2.69455 R16 1.85397 -0.01056 0.00000 -0.00647 -0.00647 1.84750 R17 2.71470 -0.00345 0.00000 -0.00241 -0.00241 2.71229 R18 2.70876 -0.00579 0.00000 -0.00388 -0.00388 2.70488 R19 2.31253 0.02220 0.00000 0.01079 0.01079 2.32332 R20 2.31078 0.03310 0.00000 0.01605 0.01605 2.32683 R21 2.69792 0.00808 0.00000 0.00526 0.00526 2.70318 R22 2.54011 0.05040 0.00000 0.02988 0.02988 2.56999 R23 2.54072 0.04712 0.00000 0.02715 0.02709 2.56781 R24 2.48457 0.07963 0.00000 0.04616 0.04620 2.53077 R25 2.47366 0.09256 0.00000 0.05316 0.05321 2.52688 R26 1.76914 0.08566 0.00000 0.04952 0.04952 1.81865 R27 2.92254 -0.01482 0.00000 -0.01059 -0.01059 2.91195 R28 2.06840 0.00368 0.00000 0.00251 0.00251 2.07092 R29 2.06827 0.00280 0.00000 0.00192 0.00192 2.07019 R30 2.93881 -0.00199 0.00000 -0.00134 -0.00134 2.93747 R31 2.07982 -0.00085 0.00000 -0.00058 -0.00058 2.07923 R32 2.91954 0.00071 0.00000 0.00049 0.00049 2.92003 R33 2.07458 0.00285 0.00000 0.00196 0.00196 2.07653 R34 2.92261 -0.00627 0.00000 -0.00431 -0.00432 2.91830 R35 2.06280 0.00092 0.00000 0.00063 0.00063 2.06343 R36 2.06955 0.00239 0.00000 0.00164 0.00164 2.07118 R37 2.57467 0.08258 0.00000 0.05030 0.05030 2.62498 R38 2.55181 0.01342 0.00000 0.00725 0.00720 2.55901 R39 1.88132 0.08094 0.00000 0.05041 0.05041 1.93173 R40 1.87998 0.07762 0.00000 0.04831 0.04831 1.92829 A1 1.94404 -0.02543 0.00000 -0.02014 -0.02039 1.92366 A2 1.92498 -0.00181 0.00000 -0.00229 -0.00268 1.92230 A3 1.87279 0.00713 0.00000 0.00614 0.00615 1.87894 A4 1.93643 -0.02405 0.00000 -0.01872 -0.01897 1.91746 A5 1.90933 0.01954 0.00000 0.01537 0.01548 1.92481 A6 1.87375 0.02808 0.00000 0.02239 0.02240 1.89615 A7 1.89032 -0.01380 0.00000 -0.01108 -0.01120 1.87912 A8 1.94585 -0.03573 0.00000 -0.02755 -0.02763 1.91822 A9 1.95991 0.00501 0.00000 0.00384 0.00394 1.96385 A10 1.88854 0.00725 0.00000 0.00499 0.00469 1.89323 A11 1.86706 0.01736 0.00000 0.01415 0.01404 1.88109 A12 1.90906 0.02182 0.00000 0.01713 0.01703 1.92610 A13 2.24896 0.04369 0.00000 0.03188 0.03188 2.28084 A14 2.24590 0.00239 0.00000 0.00174 0.00174 2.24764 A15 2.10735 0.00436 0.00000 0.00340 0.00340 2.11075 A16 2.10110 0.01294 0.00000 0.01011 0.01011 2.11121 A17 2.10151 -0.00226 0.00000 -0.00176 -0.00176 2.09975 A18 1.83335 0.00579 0.00000 0.00452 0.00452 1.83787 A19 1.83214 0.00654 0.00000 0.00511 0.00511 1.83725 A20 1.87724 -0.01291 0.00000 -0.00989 -0.00989 1.86735 A21 2.14658 -0.02098 0.00000 -0.01469 -0.01466 2.13192 A22 2.09086 -0.00262 0.00000 -0.00130 -0.00128 2.08959 A23 2.04462 0.02357 0.00000 0.01597 0.01592 2.06054 A24 2.12597 0.02059 0.00000 0.01718 0.01727 2.14324 A25 2.08340 -0.01407 0.00000 -0.01153 -0.01158 2.07182 A26 2.07378 -0.00652 0.00000 -0.00565 -0.00569 2.06809 A27 1.95798 -0.00488 0.00000 -0.00364 -0.00364 1.95434 A28 1.91593 0.00097 0.00000 0.00061 0.00061 1.91654 A29 1.92291 0.00275 0.00000 0.00220 0.00220 1.92511 A30 1.89253 -0.00056 0.00000 -0.00057 -0.00057 1.89196 A31 1.88021 0.00256 0.00000 0.00201 0.00201 1.88222 A32 1.89271 -0.00077 0.00000 -0.00056 -0.00056 1.89215 A33 1.91320 -0.00307 0.00000 -0.00227 -0.00226 1.91094 A34 1.82098 0.00831 0.00000 0.00635 0.00634 1.82732 A35 1.84340 0.00341 0.00000 0.00300 0.00298 1.84638 A36 2.10189 -0.00729 0.00000 -0.00568 -0.00569 2.09620 A37 1.93639 -0.00334 0.00000 -0.00305 -0.00305 1.93334 A38 1.82872 0.00397 0.00000 0.00328 0.00326 1.83197 A39 1.96483 -0.00904 0.00000 -0.00704 -0.00704 1.95779 A40 1.78990 0.00904 0.00000 0.00690 0.00690 1.79680 A41 1.90600 0.00049 0.00000 0.00048 0.00048 1.90649 A42 1.98835 -0.00159 0.00000 -0.00109 -0.00109 1.98726 A43 1.88719 0.00492 0.00000 0.00380 0.00380 1.89099 A44 1.92566 -0.00396 0.00000 -0.00315 -0.00315 1.92252 A45 1.97191 0.00074 0.00000 0.00034 0.00034 1.97225 A46 1.97768 -0.00386 0.00000 -0.00312 -0.00312 1.97457 A47 1.83283 0.00687 0.00000 0.00592 0.00592 1.83875 A48 1.81046 -0.00269 0.00000 -0.00209 -0.00209 1.80836 A49 1.97287 -0.00304 0.00000 -0.00251 -0.00251 1.97036 A50 1.90095 0.00164 0.00000 0.00116 0.00116 1.90211 A51 1.94359 0.00959 0.00000 0.00745 0.00744 1.95103 A52 2.00697 -0.00787 0.00000 -0.00634 -0.00633 2.00064 A53 1.86635 0.00366 0.00000 0.00328 0.00327 1.86961 A54 1.82812 -0.00481 0.00000 -0.00361 -0.00361 1.82451 A55 1.92169 -0.00183 0.00000 -0.00148 -0.00149 1.92020 A56 1.89674 0.00104 0.00000 0.00052 0.00052 1.89725 A57 2.18638 -0.01822 0.00000 -0.01364 -0.01366 2.17273 A58 1.98673 0.05136 0.00000 0.03712 0.03710 2.02383 A59 2.10975 -0.03309 0.00000 -0.02345 -0.02341 2.08634 A60 2.07252 0.01524 0.00000 0.01061 0.01058 2.08310 A61 2.11309 0.01768 0.00000 0.01239 0.01236 2.12544 A62 2.09756 -0.03292 0.00000 -0.02299 -0.02293 2.07463 A63 2.14131 0.00787 0.00000 0.00381 0.00372 2.14503 A64 2.12236 -0.01940 0.00000 -0.01398 -0.01393 2.10843 A65 2.01939 0.01154 0.00000 0.01018 0.01022 2.02962 A66 2.04290 0.01395 0.00000 0.00946 0.00942 2.05232 A67 2.12312 -0.00970 0.00000 -0.00686 -0.00684 2.11628 A68 2.11715 -0.00425 0.00000 -0.00260 -0.00258 2.11458 D1 -1.01950 0.01979 0.00000 0.01571 0.01562 -1.00388 D2 1.13869 -0.03033 0.00000 -0.02417 -0.02410 1.11459 D3 -3.10878 0.00625 0.00000 0.00480 0.00483 -3.10395 D4 2.92094 -0.01389 0.00000 -0.01143 -0.01117 2.90977 D5 0.76926 0.02395 0.00000 0.01940 0.01916 0.78842 D6 -1.29476 -0.00823 0.00000 -0.00640 -0.00642 -1.30119 D7 0.91686 0.02451 0.00000 0.01960 0.01956 0.93642 D8 3.07945 -0.02625 0.00000 -0.02098 -0.02087 3.05858 D9 -1.11827 0.00097 0.00000 0.00074 0.00066 -1.11761 D10 -3.10615 -0.01142 0.00000 -0.00930 -0.00912 -3.11527 D11 1.10111 0.00969 0.00000 0.00800 0.00783 1.10894 D12 -1.04832 0.00411 0.00000 0.00332 0.00331 -1.04501 D13 -1.04318 0.01861 0.00000 0.01463 0.01462 -1.02857 D14 1.06862 -0.02820 0.00000 -0.02208 -0.02215 1.04647 D15 3.12378 0.01040 0.00000 0.00813 0.00822 3.13199 D16 -3.03688 -0.00789 0.00000 -0.00626 -0.00617 -3.04305 D17 1.16932 0.02570 0.00000 0.02056 0.02060 1.18993 D18 -0.85873 -0.01074 0.00000 -0.00828 -0.00842 -0.86715 D19 -3.05243 -0.00247 0.00000 -0.00210 -0.00210 -3.05453 D20 1.12536 0.00079 0.00000 0.00060 0.00060 1.12595 D21 -0.95786 -0.00057 0.00000 -0.00046 -0.00046 -0.95831 D22 1.16406 0.00370 0.00000 0.00313 0.00313 1.16719 D23 -3.06636 -0.00198 0.00000 -0.00153 -0.00153 -3.06789 D24 -0.99370 0.00231 0.00000 0.00197 0.00196 -0.99173 D25 -1.01330 -0.00458 0.00000 -0.00375 -0.00377 -1.01707 D26 -3.08906 0.00008 0.00000 -0.00012 -0.00012 -3.08918 D27 1.08674 0.00108 0.00000 0.00085 0.00087 1.08761 D28 -2.94496 0.00306 0.00000 0.00239 0.00239 -2.94257 D29 -0.67177 -0.00224 0.00000 -0.00175 -0.00176 -0.67354 D30 1.25105 0.00668 0.00000 0.00548 0.00549 1.25654 D31 2.88472 0.00073 0.00000 0.00062 0.00061 2.88533 D32 0.74049 0.00170 0.00000 0.00130 0.00131 0.74179 D33 -1.30215 0.00145 0.00000 0.00121 0.00120 -1.30095 D34 1.23908 0.00177 0.00000 0.00133 0.00133 1.24041 D35 -0.87178 -0.00144 0.00000 -0.00110 -0.00110 -0.87288 D36 -3.01491 0.00212 0.00000 0.00184 0.00183 -3.01308 D37 -1.85018 0.00170 0.00000 0.00134 0.00134 -1.84884 D38 2.32214 -0.00150 0.00000 -0.00109 -0.00109 2.32105 D39 0.17901 0.00206 0.00000 0.00185 0.00184 0.18084 D40 -0.07331 0.00370 0.00000 0.00319 0.00318 -0.07013 D41 3.09727 0.00089 0.00000 0.00070 0.00070 3.09798 D42 3.01725 0.00307 0.00000 0.00272 0.00271 3.01996 D43 -0.09535 0.00026 0.00000 0.00023 0.00023 -0.09512 D44 3.12951 0.00049 0.00000 0.00038 0.00037 3.12988 D45 0.00492 -0.00056 0.00000 -0.00049 -0.00049 0.00443 D46 0.03724 0.00170 0.00000 0.00126 0.00126 0.03850 D47 -3.08735 0.00065 0.00000 0.00040 0.00040 -3.08695 D48 -3.01434 -0.00230 0.00000 -0.00201 -0.00202 -3.01636 D49 0.10138 -0.00072 0.00000 -0.00046 -0.00045 0.10092 D50 0.11848 -0.00294 0.00000 -0.00257 -0.00258 0.11589 D51 -3.04899 -0.00136 0.00000 -0.00103 -0.00101 -3.05001 D52 3.09132 -0.00000 0.00000 0.00004 0.00004 3.09136 D53 -0.04384 -0.00067 0.00000 -0.00049 -0.00049 -0.04433 D54 -0.04154 0.00067 0.00000 0.00063 0.00063 -0.04092 D55 3.10648 0.00000 0.00000 0.00010 0.00010 3.10658 D56 1.09555 0.00005 0.00000 0.00028 0.00027 1.09583 D57 3.12415 0.00430 0.00000 0.00350 0.00350 3.12765 D58 -1.01159 0.00177 0.00000 0.00153 0.00153 -1.01006 D59 -3.06876 -0.00224 0.00000 -0.00167 -0.00167 -3.07043 D60 -1.04016 0.00201 0.00000 0.00155 0.00156 -1.03861 D61 1.10729 -0.00051 0.00000 -0.00042 -0.00042 1.10687 D62 -1.02371 -0.00206 0.00000 -0.00155 -0.00155 -1.02526 D63 1.00489 0.00219 0.00000 0.00167 0.00168 1.00657 D64 -3.13085 -0.00034 0.00000 -0.00030 -0.00030 -3.13114 D65 2.46149 -0.00123 0.00000 -0.00118 -0.00117 2.46032 D66 0.31292 0.00487 0.00000 0.00384 0.00385 0.31677 D67 -1.74327 0.00607 0.00000 0.00498 0.00499 -1.73828 D68 -1.66615 -0.00319 0.00000 -0.00265 -0.00266 -1.66881 D69 2.46847 0.00292 0.00000 0.00236 0.00236 2.47083 D70 0.41228 0.00411 0.00000 0.00350 0.00350 0.41578 D71 0.52798 -0.00961 0.00000 -0.00811 -0.00812 0.51986 D72 -1.62059 -0.00351 0.00000 -0.00309 -0.00310 -1.62369 D73 2.60641 -0.00231 0.00000 -0.00195 -0.00196 2.60445 D74 -2.68159 0.00338 0.00000 0.00295 0.00296 -2.67863 D75 -0.50186 -0.00376 0.00000 -0.00279 -0.00280 -0.50466 D76 1.53448 -0.00603 0.00000 -0.00485 -0.00485 1.52963 D77 1.47329 0.00928 0.00000 0.00757 0.00757 1.48086 D78 -2.63017 0.00214 0.00000 0.00182 0.00182 -2.62835 D79 -0.59383 -0.00013 0.00000 -0.00024 -0.00024 -0.59407 D80 -0.65304 0.00696 0.00000 0.00575 0.00575 -0.64729 D81 1.52669 -0.00017 0.00000 0.00000 -0.00000 1.52669 D82 -2.72016 -0.00244 0.00000 -0.00205 -0.00206 -2.72221 D83 0.10854 0.00510 0.00000 0.00421 0.00421 0.11275 D84 -2.03054 0.00127 0.00000 0.00129 0.00128 -2.02925 D85 2.19919 0.00539 0.00000 0.00463 0.00463 2.20383 D86 2.25331 0.00201 0.00000 0.00145 0.00146 2.25477 D87 0.11423 -0.00182 0.00000 -0.00147 -0.00147 0.11276 D88 -1.93923 0.00230 0.00000 0.00188 0.00188 -1.93734 D89 -1.92439 -0.00220 0.00000 -0.00204 -0.00203 -1.92642 D90 2.21972 -0.00602 0.00000 -0.00495 -0.00496 2.21476 D91 0.16626 -0.00190 0.00000 -0.00161 -0.00161 0.16465 D92 3.13386 -0.00085 0.00000 -0.00065 -0.00065 3.13321 D93 -0.01220 -0.00007 0.00000 -0.00008 -0.00008 -0.01227 D94 -0.01431 -0.00017 0.00000 -0.00012 -0.00012 -0.01443 D95 3.12282 0.00060 0.00000 0.00045 0.00045 3.12327 D96 0.01624 0.00004 0.00000 -0.00010 -0.00010 0.01614 D97 -3.12090 -0.00072 0.00000 -0.00066 -0.00066 -3.12156 D98 -3.14143 0.00075 0.00000 0.00051 0.00051 -3.14092 D99 0.00462 -0.00000 0.00000 -0.00005 -0.00005 0.00456 Item Value Threshold Converged? Maximum Force 0.196901 0.002500 NO RMS Force 0.039326 0.001667 NO Maximum Displacement 0.216812 0.010000 NO RMS Displacement 0.047467 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.733522 0.000000 3 O 1.505099 1.502709 0.000000 4 O 1.496053 3.249802 2.461666 0.000000 5 O 1.489449 3.291651 2.455095 2.443526 0.000000 6 O 3.895082 1.489026 2.415233 4.543491 4.534637 7 O 3.283743 1.488831 2.449131 3.092500 4.021364 8 O 7.320922 8.347753 8.150218 5.850058 7.766448 9 O 5.747409 7.548800 6.894074 4.448868 6.199220 10 O 4.300055 4.889232 4.895857 2.919888 4.715393 11 O 1.459029 3.868630 2.392934 2.424942 2.395101 12 O 3.290351 1.457318 2.461595 3.900946 3.170070 13 O 6.549522 6.910094 7.194997 5.468935 6.308752 14 O 9.515011 8.616601 9.530350 8.527301 9.483829 15 N 6.503327 6.486033 6.880219 5.206976 6.764751 16 N 7.892081 7.542611 8.188550 6.828415 7.784709 17 C 2.575776 4.496695 3.775693 1.359588 3.022550 18 C 5.711089 6.175293 6.272043 4.287922 6.130797 19 C 3.870168 5.198992 4.778438 2.406436 4.426565 20 C 6.220103 7.231023 7.074687 4.790782 6.520056 21 C 5.147789 6.658729 6.213730 3.782080 5.456077 22 C 6.861978 6.862680 7.309642 5.702164 6.827856 23 C 8.500825 7.801310 8.600130 7.432178 8.545434 24 C 7.219109 6.768885 7.351442 5.961764 7.622494 25 C 8.188588 7.421716 8.198862 7.039818 8.474583 26 H 2.108912 3.519933 2.726178 3.297094 0.912188 27 H 4.188629 2.110179 2.709183 4.755605 5.057423 28 H 4.134655 2.101995 3.299212 3.864372 4.722939 29 H 8.001915 8.792678 8.740792 6.529252 8.407052 30 H 5.229444 7.296395 6.475382 4.078666 5.677105 31 H 8.351804 8.049371 8.696259 7.370851 8.081797 32 H 2.916607 5.235924 4.263088 2.014771 3.409082 33 H 2.864049 4.702154 4.108372 2.020421 2.737232 34 H 5.973208 6.349293 6.420680 4.514314 6.627710 35 H 4.109762 5.343305 4.864303 2.649071 4.973354 36 H 6.765700 7.763721 7.667749 5.423600 6.841581 37 H 5.164800 6.826389 6.353446 3.975321 5.174651 38 H 7.230089 6.741344 7.282214 5.944237 7.824285 39 H 8.827357 7.836918 8.701723 7.709546 9.199949 6 7 8 9 10 6 O 0.000000 7 O 2.416360 0.000000 8 O 9.585949 7.281383 0.000000 9 O 8.831201 6.872013 2.703009 0.000000 10 O 6.203688 3.899939 3.551673 3.569452 0.000000 11 O 4.718625 4.496420 7.927152 5.974918 5.326936 12 O 2.380366 2.418666 8.789135 8.061871 5.242508 13 O 8.276203 6.066680 4.217209 5.115373 3.075462 14 O 9.531286 7.478085 6.929892 8.777581 6.031043 15 N 7.670287 5.269379 3.402756 4.904253 2.340122 16 N 8.702288 6.483641 5.217942 6.787112 4.237447 17 C 5.856195 4.189686 4.882673 3.268304 2.467418 18 C 7.410957 5.027022 2.486794 3.564963 1.435282 19 C 6.511086 4.447435 3.450772 2.460958 1.431363 20 C 8.549277 6.250854 1.426503 2.500661 2.368222 21 C 8.014485 5.920842 2.480078 1.425893 2.329748 22 C 8.120807 5.813682 4.109751 5.468249 3.013040 23 C 8.800202 6.613549 5.776537 7.571122 4.841854 24 C 7.763934 5.404660 4.184493 5.928388 3.282049 25 C 8.327346 6.086319 5.335783 7.200075 4.448437 26 H 4.577726 4.508561 8.670256 7.067331 5.593627 27 H 0.913958 2.722140 9.692828 8.925405 6.456800 28 H 2.765538 0.911892 7.451028 7.350278 4.117403 29 H 10.008572 7.641249 0.977126 3.667021 3.965316 30 H 8.565284 6.794591 3.667489 0.977657 3.889025 31 H 9.235721 7.105797 5.833998 7.306722 4.909570 32 H 6.508979 5.064089 5.146654 3.006381 3.388022 33 H 6.148808 4.521014 5.161623 3.682565 2.692771 34 H 7.453806 5.098595 2.484358 3.690569 2.032265 35 H 6.502084 4.502912 3.537516 2.579775 2.071846 36 H 9.137148 6.845442 2.012959 3.145900 2.982665 37 H 8.254035 6.256663 3.231547 2.038280 2.812649 38 H 7.627372 5.303421 4.220914 5.927104 3.459757 39 H 8.595514 6.457272 6.059713 7.989706 5.242445 11 12 13 14 15 11 O 0.000000 12 O 4.550925 0.000000 13 O 7.706818 6.643872 0.000000 14 O 10.859370 8.324918 4.391441 0.000000 15 N 7.629759 6.635902 2.292292 3.967774 0.000000 16 N 9.173008 7.267064 2.178627 2.217714 2.332152 17 C 3.219556 4.929609 4.762879 8.326103 4.763817 18 C 6.663313 6.528454 2.825340 5.398180 1.430462 19 C 4.565874 5.712286 4.040712 7.403278 3.569866 20 C 6.970419 7.538250 3.034575 6.329831 2.587089 21 C 5.709119 7.021205 3.762969 7.520205 3.693139 22 C 8.065841 6.723445 1.229449 3.455550 1.359979 23 C 9.802834 7.624775 3.423387 1.231304 2.737153 24 C 8.366763 7.014591 3.484515 3.485551 1.358829 25 C 9.425819 7.499546 3.958082 2.290670 2.383113 26 H 2.730529 3.210241 7.040704 10.108372 7.582358 27 H 4.821585 3.239651 8.754846 9.953861 7.952143 28 H 5.392526 2.669531 5.971724 6.859515 5.083421 29 H 8.710484 9.175007 4.126667 6.320967 3.183786 30 H 5.278472 7.826118 5.626159 9.437491 5.556435 31 H 9.646226 7.618452 2.356816 2.410902 3.195665 32 H 3.042027 5.745333 5.599257 9.317479 5.637523 33 H 3.666183 4.803904 4.258420 8.073063 4.769488 34 H 6.813377 6.917760 3.894125 5.872535 2.091230 35 H 4.613537 6.104806 4.926590 7.888122 4.005331 36 H 7.581057 7.881366 2.445804 6.029971 2.745510 37 H 5.748114 6.987838 3.530781 7.677338 4.116625 38 H 8.289732 7.188995 4.346430 4.305363 2.077022 39 H 10.055197 7.982104 4.976809 2.572903 3.304802 16 17 18 19 20 16 N 0.000000 17 C 6.413250 0.000000 18 C 3.657918 3.691377 0.000000 19 C 5.520614 1.540939 2.304246 0.000000 20 C 4.387467 3.798020 1.554444 2.443447 0.000000 21 C 5.481597 2.586233 2.435367 1.545214 1.544297 22 C 1.339226 5.170851 2.442583 4.222487 3.122715 23 C 1.337165 7.181816 4.167374 6.199222 5.138939 24 C 2.662011 5.744334 2.412505 4.529003 3.698855 25 C 2.347557 6.890272 3.677094 5.776395 4.863585 26 H 8.471934 3.923068 7.009933 5.338718 7.411437 27 H 9.156263 6.097448 7.610687 6.677553 8.755642 28 H 6.089563 4.835349 5.083518 4.907910 6.432018 29 H 4.773698 5.627325 2.669955 4.164268 1.930132 30 H 7.409533 2.903393 4.202526 2.572594 3.304388 31 H 0.962389 6.904998 4.424506 6.132618 4.964399 32 H 7.354852 1.095881 4.437546 2.154437 4.250054 33 H 6.073549 1.095497 3.901615 2.146886 3.912369 34 H 4.419099 4.070801 1.100282 2.595011 2.123722 35 H 6.168290 2.155896 2.664141 1.098855 2.916392 36 H 3.976442 4.361520 2.220168 3.223303 1.091920 37 H 5.522101 2.666836 3.098263 2.179105 2.161412 38 H 3.683805 5.828307 2.617057 4.553609 3.945352 39 H 3.278608 7.669095 4.486941 6.546190 5.718250 21 22 23 24 25 21 C 0.000000 22 C 4.146681 0.000000 23 C 6.321995 2.349811 0.000000 24 C 4.838563 2.331206 2.346412 0.000000 25 C 6.056398 2.735231 1.389078 1.354169 0.000000 26 H 6.346624 7.582430 9.226460 8.413384 9.203387 27 H 8.213061 8.534440 9.188930 7.970251 8.590832 28 H 6.308440 5.586862 6.083356 5.049566 5.561848 29 H 3.289956 3.841279 5.229037 3.804309 4.812483 30 H 1.929538 6.073209 8.230997 6.601079 7.878172 31 H 5.989797 1.989436 1.985449 3.623902 3.215177 32 H 2.810149 6.072286 8.153373 6.635255 7.835790 33 H 2.786897 4.880335 6.985538 5.879183 6.908371 34 H 2.898295 3.347776 4.659161 2.506926 3.859231 35 H 2.182913 4.910107 6.670996 4.717946 6.033261 36 H 2.161980 2.794374 4.916689 3.971916 4.930593 37 H 1.096022 4.222943 6.535562 5.392264 6.493017 38 H 4.996363 3.267446 3.258208 1.022226 2.026050 39 H 6.909041 3.755187 2.107507 2.074807 1.020408 26 27 28 29 30 26 H 0.000000 27 H 5.151822 0.000000 28 H 5.182016 3.109979 0.000000 29 H 9.303960 10.134414 7.699145 0.000000 30 H 6.507080 8.655679 7.371666 4.628298 0.000000 31 H 8.717746 9.754959 6.715095 5.391123 7.900166 32 H 4.231226 6.673660 5.779971 5.998730 2.350179 33 H 3.599853 6.533742 5.082119 5.834027 3.362514 34 H 7.515546 7.523517 5.167510 2.681551 4.350674 35 H 5.868662 6.516899 4.999829 4.284411 2.691190 36 H 7.694903 9.430447 6.967816 2.192136 3.902367 37 H 6.015715 8.552213 6.651482 3.939068 2.256697 38 H 8.630649 7.717456 4.983088 3.907250 6.591170 39 H 9.910451 8.799044 5.855529 5.501598 8.672767 31 32 33 34 35 31 H 0.000000 32 H 7.830658 0.000000 33 H 6.429988 1.777485 0.000000 34 H 5.269374 4.710179 4.532559 0.000000 35 H 6.875846 2.486701 3.047932 2.476663 0.000000 36 H 4.380117 4.836061 4.207245 3.016911 3.889895 37 H 5.869215 2.862162 2.446347 3.795640 3.057865 38 H 4.645704 6.657936 6.145507 2.263008 4.499487 39 H 4.072412 8.611157 7.762463 4.478996 6.683315 36 37 38 39 36 H 0.000000 37 H 2.257400 0.000000 38 H 4.447976 5.714889 0.000000 39 H 5.861925 7.417322 2.335241 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.420294 0.730967 0.363924 2 15 0 3.320847 -1.907811 -0.342549 3 8 0 3.914108 -0.527922 -0.296886 4 8 0 2.055626 1.078789 -0.140928 5 8 0 3.382912 0.553415 1.842280 6 8 0 4.256022 -2.776576 -1.109291 7 8 0 2.014883 -1.874734 -1.056677 8 8 0 -3.392715 3.001373 -1.058770 9 8 0 -1.074920 4.228777 -0.404889 10 8 0 -0.832784 0.670217 -0.267030 11 8 0 4.364164 1.797165 0.045968 12 8 0 3.158878 -2.489912 0.983611 13 8 0 -2.905750 0.056433 1.920331 14 8 0 -5.093785 -3.511066 0.589837 15 7 0 -2.962089 -0.297430 -0.343783 16 7 0 -4.056129 -1.651245 1.208375 17 6 0 1.164980 1.975221 0.360709 18 6 0 -2.190639 0.855244 -0.693682 19 6 0 -0.178389 1.936964 -0.393206 20 6 0 -2.588523 2.254982 -0.147130 21 6 0 -1.231065 2.926599 0.154682 22 6 0 -3.289130 -0.585609 0.944449 23 6 0 -4.432126 -2.523914 0.267585 24 6 0 -3.338302 -1.175191 -1.310434 25 6 0 -4.057052 -2.292884 -1.049792 26 1 0 4.121301 0.275310 2.300022 27 1 0 4.479168 -2.579645 -1.973435 28 1 0 1.494795 -2.622541 -1.099567 29 1 0 -4.238850 2.515742 -1.113482 30 1 0 -0.164275 4.500249 -0.175015 31 1 0 -4.343584 -1.800847 2.114566 32 1 0 1.575372 2.988542 0.285106 33 1 0 0.963820 1.761225 1.416102 34 1 0 -2.147025 0.978697 -1.786146 35 1 0 0.015326 2.140094 -1.455607 36 1 0 -3.170946 2.201112 0.774916 37 1 0 -1.122293 3.026914 1.240670 38 1 0 -3.073501 -1.024498 -2.286199 39 1 0 -4.310540 -2.943106 -1.794230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2544846 0.1137346 0.0871284 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2873.2047210235 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.27523976 A.U. after 13 cycles Convg = 0.8021D-08 -V/T = 2.0056 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.118511026 RMS 0.024346809 Step number 2 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00288 0.01001 0.01326 0.01341 Eigenvalues --- 0.01346 0.01996 0.02475 0.02513 0.02564 Eigenvalues --- 0.02615 0.02662 0.02664 0.02744 0.02809 Eigenvalues --- 0.02859 0.02984 0.03493 0.04176 0.04469 Eigenvalues --- 0.04921 0.04975 0.05043 0.05260 0.05286 Eigenvalues --- 0.05331 0.05337 0.05448 0.05487 0.05523 Eigenvalues --- 0.05657 0.06034 0.06116 0.06356 0.07897 Eigenvalues --- 0.09032 0.10704 0.11737 0.12935 0.13523 Eigenvalues --- 0.13541 0.14028 0.14779 0.15186 0.15338 Eigenvalues --- 0.15552 0.15697 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16064 Eigenvalues --- 0.17036 0.19599 0.20104 0.22094 0.22369 Eigenvalues --- 0.22376 0.22501 0.22602 0.22652 0.23477 Eigenvalues --- 0.24584 0.24946 0.24968 0.24998 0.25000 Eigenvalues --- 0.25439 0.25733 0.26890 0.27736 0.27939 Eigenvalues --- 0.33617 0.33924 0.34223 0.34293 0.34301 Eigenvalues --- 0.34630 0.37823 0.38060 0.41316 0.41495 Eigenvalues --- 0.41544 0.48539 0.48906 0.49379 0.50927 Eigenvalues --- 0.51174 0.51356 0.54494 0.55888 0.57463 Eigenvalues --- 0.61008 0.62306 0.63480 0.77054 0.77177 Eigenvalues --- 0.79711 0.81252 0.91970 0.93840 0.93917 Eigenvalues --- 0.95645 0.96184 0.98401 0.99918 0.99960 Eigenvalues --- 1.008281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.64772 -1.64772 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.10787613 RMS(Int)= 0.00268142 Iteration 2 RMS(Cart)= 0.00680379 RMS(Int)= 0.00038363 Iteration 3 RMS(Cart)= 0.00002001 RMS(Int)= 0.00038350 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00038350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84423 0.11851 0.04773 -0.00256 0.04517 2.88940 R2 2.82713 0.08620 0.03364 0.00139 0.03503 2.86216 R3 2.81465 0.10589 0.04084 0.00005 0.04089 2.85554 R4 2.75717 0.03738 0.01713 -0.00603 0.01110 2.76827 R5 2.83971 0.11289 0.04504 -0.00143 0.04361 2.88332 R6 2.81385 0.11571 0.04578 -0.00352 0.04226 2.85611 R7 2.81348 0.11126 0.04304 -0.00080 0.04224 2.85572 R8 2.75393 0.03308 0.01498 -0.00494 0.01004 2.76398 R9 2.56925 0.04835 0.02042 0.00756 0.02798 2.59723 R10 1.72379 0.06519 0.03105 -0.00778 0.02327 1.74705 R11 1.72713 0.06706 0.03213 -0.00842 0.02371 1.75084 R12 1.72323 0.06436 0.03063 -0.00762 0.02301 1.74624 R13 2.69570 -0.00061 -0.00000 -0.00119 -0.00119 2.69451 R14 1.84650 -0.00665 -0.00285 -0.00138 -0.00423 1.84227 R15 2.69455 -0.00153 -0.00025 -0.00202 -0.00227 2.69227 R16 1.84750 -0.00751 -0.00323 -0.00153 -0.00476 1.84274 R17 2.71229 -0.00282 -0.00120 -0.00324 -0.00446 2.70783 R18 2.70488 -0.00457 -0.00194 -0.00309 -0.00502 2.69986 R19 2.32332 0.00356 0.00539 -0.00868 -0.00330 2.32003 R20 2.32683 0.00946 0.00802 -0.00935 -0.00133 2.32549 R21 2.70318 0.00693 0.00263 0.00374 0.00637 2.70955 R22 2.56999 0.03427 0.01492 0.00451 0.01943 2.58942 R23 2.56781 0.02886 0.01353 -0.00021 0.01326 2.58107 R24 2.53077 0.04788 0.02307 -0.00179 0.02135 2.55212 R25 2.52688 0.05868 0.02657 0.00164 0.02828 2.55516 R26 1.81865 0.05162 0.02473 -0.00177 0.02296 1.84161 R27 2.91195 -0.01283 -0.00529 -0.01045 -0.01574 2.89621 R28 2.07092 0.00240 0.00125 0.00028 0.00153 2.07245 R29 2.07019 0.00162 0.00096 -0.00029 0.00067 2.07086 R30 2.93747 -0.00156 -0.00067 -0.00008 -0.00072 2.93675 R31 2.07923 -0.00060 -0.00029 -0.00017 -0.00046 2.07877 R32 2.92003 0.00060 0.00024 0.00078 0.00099 2.92103 R33 2.07653 0.00227 0.00098 0.00120 0.00217 2.07871 R34 2.91830 -0.00439 -0.00216 0.00138 -0.00077 2.91753 R35 2.06343 0.00044 0.00031 -0.00029 0.00002 2.06345 R36 2.07118 0.00191 0.00082 0.00100 0.00182 2.07300 R37 2.62498 0.05408 0.02512 0.00446 0.02958 2.65456 R38 2.55901 0.00481 0.00360 -0.00499 -0.00146 2.55755 R39 1.93173 0.05233 0.02518 0.00371 0.02888 1.96061 R40 1.92829 0.05037 0.02412 0.00386 0.02799 1.95628 A1 1.92366 -0.02126 -0.01018 -0.03191 -0.04396 1.87969 A2 1.92230 -0.00486 -0.00134 -0.02398 -0.02762 1.89467 A3 1.87894 0.00644 0.00307 0.01720 0.02068 1.89962 A4 1.91746 -0.02128 -0.00947 -0.03199 -0.04341 1.87405 A5 1.92481 0.01827 0.00773 0.03432 0.04256 1.96738 A6 1.89615 0.02402 0.01119 0.03847 0.04992 1.94608 A7 1.87912 -0.01321 -0.00559 -0.02681 -0.03346 1.84565 A8 1.91822 -0.02971 -0.01380 -0.03652 -0.05110 1.86712 A9 1.96385 0.00648 0.00197 0.01747 0.01999 1.98384 A10 1.89323 0.00342 0.00234 -0.00982 -0.00922 1.88402 A11 1.88109 0.01404 0.00701 0.02292 0.02972 1.91081 A12 1.92610 0.01907 0.00851 0.03154 0.03999 1.96609 A13 2.28084 0.02603 0.01592 -0.00344 0.01248 2.29331 A14 2.24764 -0.00440 0.00087 -0.01887 -0.01801 2.22964 A15 2.11075 -0.00236 0.00170 -0.02541 -0.02371 2.08704 A16 2.11121 0.00432 0.00505 -0.01862 -0.01358 2.09763 A17 2.09975 -0.00798 -0.00088 -0.03300 -0.03388 2.06586 A18 1.83787 0.00493 0.00226 0.00669 0.00895 1.84682 A19 1.83725 0.00582 0.00255 0.00883 0.01138 1.84863 A20 1.86735 -0.01039 -0.00494 -0.00516 -0.01020 1.85715 A21 2.13192 -0.01529 -0.00732 -0.00751 -0.01481 2.11711 A22 2.08959 -0.00115 -0.00064 0.00132 0.00070 2.09028 A23 2.06054 0.01641 0.00795 0.00579 0.01367 2.07420 A24 2.14324 0.01831 0.00863 0.01891 0.02769 2.17093 A25 2.07182 -0.01228 -0.00578 -0.01341 -0.01928 2.05254 A26 2.06809 -0.00603 -0.00284 -0.00554 -0.00846 2.05963 A27 1.95434 -0.00518 -0.00182 -0.00903 -0.01087 1.94347 A28 1.91654 0.00048 0.00030 -0.00818 -0.00792 1.90861 A29 1.92511 0.00199 0.00110 0.00175 0.00290 1.92801 A30 1.89196 0.00031 -0.00028 0.00105 0.00068 1.89264 A31 1.88222 0.00324 0.00101 0.01163 0.01264 1.89486 A32 1.89215 -0.00071 -0.00028 0.00345 0.00313 1.89529 A33 1.91094 -0.00218 -0.00113 -0.00125 -0.00220 1.90874 A34 1.82732 0.00676 0.00317 0.01428 0.01742 1.84474 A35 1.84638 0.00326 0.00149 0.02380 0.02508 1.87146 A36 2.09620 -0.00614 -0.00284 -0.01156 -0.01453 2.08167 A37 1.93334 -0.00348 -0.00152 -0.02256 -0.02416 1.90919 A38 1.83197 0.00345 0.00163 0.00391 0.00499 1.83697 A39 1.95779 -0.00732 -0.00351 -0.01258 -0.01604 1.94175 A40 1.79680 0.00741 0.00344 0.00977 0.01314 1.80994 A41 1.90649 0.00048 0.00024 0.00893 0.00923 1.91572 A42 1.98726 -0.00155 -0.00054 -0.00404 -0.00459 1.98267 A43 1.89099 0.00438 0.00190 0.00708 0.00896 1.89995 A44 1.92252 -0.00351 -0.00157 -0.00897 -0.01052 1.91199 A45 1.97225 0.00026 0.00017 -0.01032 -0.01041 1.96184 A46 1.97457 -0.00344 -0.00156 -0.01411 -0.01577 1.95880 A47 1.83875 0.00656 0.00296 0.03368 0.03675 1.87550 A48 1.80836 -0.00224 -0.00105 -0.00396 -0.00516 1.80321 A49 1.97036 -0.00280 -0.00125 -0.00851 -0.00970 1.96065 A50 1.90211 0.00130 0.00058 0.00164 0.00216 1.90427 A51 1.95103 0.00811 0.00371 0.00795 0.01155 1.96257 A52 2.00064 -0.00690 -0.00316 -0.01949 -0.02258 1.97806 A53 1.86961 0.00360 0.00163 0.02148 0.02303 1.89264 A54 1.82451 -0.00404 -0.00180 -0.00232 -0.00410 1.82040 A55 1.92020 -0.00165 -0.00074 -0.00309 -0.00405 1.91615 A56 1.89725 0.00063 0.00026 -0.00551 -0.00521 1.89204 A57 2.17273 -0.01131 -0.00682 0.00038 -0.00657 2.16616 A58 2.02383 0.03626 0.01853 0.01456 0.03296 2.05680 A59 2.08634 -0.02490 -0.01169 -0.01443 -0.02611 2.06023 A60 2.08310 0.00997 0.00528 0.00223 0.00747 2.09057 A61 2.12544 0.01504 0.00617 0.01367 0.01980 2.14524 A62 2.07463 -0.02500 -0.01145 -0.01588 -0.02726 2.04737 A63 2.14503 0.00428 0.00186 -0.00199 -0.00025 2.14478 A64 2.10843 -0.01618 -0.00696 -0.02123 -0.02813 2.08030 A65 2.02962 0.01191 0.00511 0.02328 0.02844 2.05806 A66 2.05232 0.01090 0.00470 0.00764 0.01229 2.06461 A67 2.11628 -0.00833 -0.00341 -0.00978 -0.01317 2.10311 A68 2.11458 -0.00257 -0.00129 0.00214 0.00088 2.11546 D1 -1.00388 0.01758 0.00780 0.02655 0.03338 -0.97050 D2 1.11459 -0.02612 -0.01203 -0.05003 -0.06117 1.05343 D3 -3.10395 0.00385 0.00241 -0.00706 -0.00457 -3.10852 D4 2.90977 -0.01292 -0.00558 -0.03164 -0.03574 2.87403 D5 0.78842 0.02087 0.00957 0.03996 0.04819 0.83661 D6 -1.30119 -0.00684 -0.00321 -0.00892 -0.01227 -1.31346 D7 0.93642 0.02063 0.00977 0.03340 0.04230 0.97871 D8 3.05858 -0.02293 -0.01042 -0.04287 -0.05230 3.00628 D9 -1.11761 0.00142 0.00033 0.00360 0.00382 -1.11379 D10 -3.11527 -0.01029 -0.00455 -0.02182 -0.02531 -3.14058 D11 1.10894 0.00968 0.00391 0.02566 0.02851 1.13745 D12 -1.04501 0.00229 0.00165 -0.00062 0.00103 -1.04398 D13 -1.02857 0.01668 0.00730 0.03005 0.03694 -0.99162 D14 1.04647 -0.02411 -0.01106 -0.03367 -0.04458 1.00189 D15 3.13199 0.00847 0.00410 0.01143 0.01580 -3.13539 D16 -3.04305 -0.00843 -0.00308 -0.01739 -0.01972 -3.06277 D17 1.18993 0.02226 0.01029 0.04123 0.05125 1.24118 D18 -0.86715 -0.00772 -0.00420 0.00122 -0.00346 -0.87061 D19 -3.05453 -0.00230 -0.00105 -0.01522 -0.01623 -3.07077 D20 1.12595 0.00038 0.00030 -0.00508 -0.00483 1.12113 D21 -0.95831 -0.00028 -0.00023 -0.00529 -0.00551 -0.96382 D22 1.16719 0.00343 0.00156 0.03843 0.03993 1.20712 D23 -3.06789 -0.00168 -0.00077 0.01623 0.01559 -3.05230 D24 -0.99173 0.00221 0.00098 0.03202 0.03294 -0.95879 D25 -1.01707 -0.00421 -0.00188 -0.03315 -0.03518 -1.05225 D26 -3.08918 -0.00007 -0.00006 -0.02223 -0.02236 -3.11154 D27 1.08761 0.00091 0.00043 -0.01834 -0.01768 1.06993 D28 -2.94257 0.00246 0.00119 0.02739 0.02853 -2.91404 D29 -0.67354 -0.00192 -0.00088 0.02201 0.02099 -0.65255 D30 1.25654 0.00588 0.00274 0.04127 0.04416 1.30070 D31 2.88533 0.00035 0.00031 -0.01894 -0.01861 2.86673 D32 0.74179 0.00145 0.00065 -0.01350 -0.01269 0.72910 D33 -1.30095 0.00149 0.00060 -0.01209 -0.01151 -1.31246 D34 1.24041 0.00120 0.00067 -0.00152 -0.00076 1.23965 D35 -0.87288 -0.00154 -0.00055 -0.01136 -0.01180 -0.88468 D36 -3.01308 0.00185 0.00091 0.01359 0.01435 -2.99873 D37 -1.84884 0.00133 0.00067 0.00740 0.00813 -1.84072 D38 2.32105 -0.00141 -0.00054 -0.00244 -0.00291 2.31814 D39 0.18084 0.00197 0.00092 0.02251 0.02324 0.20409 D40 -0.07013 0.00332 0.00159 0.03233 0.03374 -0.03639 D41 3.09798 0.00084 0.00035 0.00779 0.00820 3.10618 D42 3.01996 0.00271 0.00135 0.02343 0.02457 3.04453 D43 -0.09512 0.00024 0.00011 -0.00111 -0.00097 -0.09609 D44 3.12988 0.00032 0.00018 -0.00315 -0.00313 3.12675 D45 0.00443 -0.00060 -0.00024 -0.00867 -0.00894 -0.00451 D46 0.03850 0.00136 0.00063 0.00580 0.00638 0.04488 D47 -3.08695 0.00044 0.00020 0.00028 0.00057 -3.08638 D48 -3.01636 -0.00216 -0.00101 -0.02358 -0.02483 -3.04119 D49 0.10092 -0.00051 -0.00023 -0.00125 -0.00144 0.09949 D50 0.11589 -0.00280 -0.00129 -0.02855 -0.03003 0.08586 D51 -3.05001 -0.00115 -0.00051 -0.00622 -0.00663 -3.05664 D52 3.09136 0.00006 0.00002 0.00460 0.00461 3.09597 D53 -0.04433 -0.00051 -0.00024 0.00011 -0.00017 -0.04450 D54 -0.04092 0.00073 0.00031 0.00960 0.00988 -0.03104 D55 3.10658 0.00016 0.00005 0.00511 0.00510 3.11168 D56 1.09583 0.00043 0.00014 0.09634 0.09645 1.19228 D57 3.12765 0.00381 0.00175 0.09740 0.09914 -3.05639 D58 -1.01006 0.00148 0.00076 0.08834 0.08908 -0.92098 D59 -3.07043 -0.00206 -0.00083 0.08109 0.08025 -2.99018 D60 -1.03861 0.00133 0.00078 0.08215 0.08294 -0.95567 D61 1.10687 -0.00101 -0.00021 0.07309 0.07288 1.17974 D62 -1.02526 -0.00098 -0.00077 0.09200 0.09124 -0.93401 D63 1.00657 0.00240 0.00084 0.09306 0.09393 1.10050 D64 -3.13114 0.00007 -0.00015 0.08400 0.08387 -3.04727 D65 2.46032 -0.00147 -0.00058 -0.04528 -0.04581 2.41451 D66 0.31677 0.00407 0.00192 -0.01961 -0.01771 0.29907 D67 -1.73828 0.00526 0.00249 -0.01495 -0.01247 -1.75075 D68 -1.66881 -0.00282 -0.00133 -0.04264 -0.04395 -1.71276 D69 2.47083 0.00273 0.00118 -0.01696 -0.01585 2.45499 D70 0.41578 0.00391 0.00175 -0.01231 -0.01061 0.40517 D71 0.51986 -0.00903 -0.00405 -0.07862 -0.08272 0.43714 D72 -1.62369 -0.00348 -0.00155 -0.05295 -0.05462 -1.67831 D73 2.60445 -0.00230 -0.00098 -0.04829 -0.04939 2.55506 D74 -2.67863 0.00342 0.00148 0.01664 0.01814 -2.66049 D75 -0.50466 -0.00295 -0.00140 -0.00414 -0.00556 -0.51021 D76 1.52963 -0.00516 -0.00242 -0.01326 -0.01567 1.51396 D77 1.48086 0.00829 0.00378 0.02773 0.03156 1.51242 D78 -2.62835 0.00192 0.00091 0.00695 0.00787 -2.62049 D79 -0.59407 -0.00029 -0.00012 -0.00216 -0.00224 -0.59631 D80 -0.64729 0.00631 0.00287 0.02810 0.03096 -0.61632 D81 1.52669 -0.00005 -0.00000 0.00732 0.00727 1.53396 D82 -2.72221 -0.00226 -0.00103 -0.00179 -0.00284 -2.72505 D83 0.11275 0.00465 0.00210 0.03340 0.03548 0.14823 D84 -2.02925 0.00151 0.00064 0.03683 0.03731 -1.99195 D85 2.20383 0.00521 0.00231 0.04418 0.04646 2.25029 D86 2.25477 0.00155 0.00073 0.01021 0.01096 2.26573 D87 0.11276 -0.00159 -0.00073 0.01363 0.01279 0.12555 D88 -1.93734 0.00210 0.00094 0.02098 0.02195 -1.91540 D89 -1.92642 -0.00228 -0.00102 -0.00104 -0.00203 -1.92846 D90 2.21476 -0.00543 -0.00248 0.00239 -0.00021 2.21455 D91 0.16465 -0.00173 -0.00081 0.00974 0.00895 0.17360 D92 3.13321 -0.00069 -0.00032 -0.00193 -0.00227 3.13094 D93 -0.01227 -0.00010 -0.00004 -0.00085 -0.00092 -0.01319 D94 -0.01443 -0.00013 -0.00006 0.00263 0.00262 -0.01182 D95 3.12327 0.00046 0.00023 0.00370 0.00397 3.12724 D96 0.01614 -0.00015 -0.00005 -0.00590 -0.00596 0.01019 D97 -3.12156 -0.00073 -0.00033 -0.00695 -0.00729 -3.12885 D98 -3.14092 0.00049 0.00025 -0.00099 -0.00070 3.14157 D99 0.00456 -0.00009 -0.00003 -0.00204 -0.00203 0.00253 Item Value Threshold Converged? Maximum Force 0.118511 0.002500 NO RMS Force 0.024347 0.001667 NO Maximum Displacement 0.517725 0.010000 NO RMS Displacement 0.111098 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.784116 0.000000 3 O 1.529003 1.525788 0.000000 4 O 1.514591 3.242941 2.457616 0.000000 5 O 1.511088 3.294507 2.468159 2.438097 0.000000 6 O 3.931131 1.511391 2.421591 4.532528 4.559610 7 O 3.298739 1.511183 2.440958 3.029701 4.006929 8 O 7.296079 8.274304 8.096175 5.806566 7.723925 9 O 5.743776 7.509935 6.867058 4.434489 6.224315 10 O 4.337936 4.882765 4.916620 2.942640 4.655425 11 O 1.464905 3.933244 2.435243 2.480721 2.460091 12 O 3.365164 1.462634 2.501780 3.910940 3.189910 13 O 6.606034 7.046168 7.290660 5.499418 6.260432 14 O 9.616916 8.755832 9.663301 8.600875 9.410329 15 N 6.558228 6.522694 6.934533 5.239231 6.695855 16 N 7.962685 7.662409 8.289982 6.872951 7.706983 17 C 2.594556 4.489287 3.783270 1.374394 3.006893 18 C 5.739854 6.159587 6.283747 4.296892 6.071045 19 C 3.880683 5.163245 4.766358 2.402449 4.394233 20 C 6.246778 7.230547 7.086663 4.799683 6.503561 21 C 5.157844 6.649749 6.211142 3.780255 5.452823 22 C 6.916611 6.958360 7.389575 5.733835 6.750994 23 C 8.595702 7.915255 8.716221 7.500935 8.475345 24 C 7.280418 6.780988 7.402931 5.999090 7.542636 25 C 8.261328 7.469651 8.275125 7.085682 8.387386 26 H 2.125382 3.513036 2.732938 3.300626 0.924500 27 H 4.186198 2.133276 2.688691 4.712283 5.059279 28 H 4.163735 2.112925 3.300917 3.809036 4.716759 29 H 8.007953 8.756962 8.722417 6.513992 8.380470 30 H 5.244502 7.289503 6.472927 4.088860 5.742076 31 H 8.423948 8.199760 8.811579 7.418073 8.005665 32 H 2.920681 5.239598 4.276313 2.022574 3.409951 33 H 2.879907 4.684882 4.107542 2.035468 2.704337 34 H 6.019675 6.300500 6.428654 4.541460 6.589850 35 H 4.090838 5.249831 4.807858 2.610585 4.928215 36 H 6.811949 7.806517 7.710205 5.450669 6.842672 37 H 5.190531 6.858890 6.379025 3.991295 5.192820 38 H 7.264837 6.694822 7.293180 5.953565 7.728703 39 H 8.913926 7.877904 8.784995 7.768649 9.120859 6 7 8 9 10 6 O 0.000000 7 O 2.444480 0.000000 8 O 9.500700 7.150068 0.000000 9 O 8.770682 6.749485 2.654836 0.000000 10 O 6.217906 3.879546 3.540365 3.577269 0.000000 11 O 4.759100 4.511700 7.925343 5.994621 5.400357 12 O 2.428595 2.474923 8.731883 8.060042 5.202404 13 O 8.459005 6.251608 4.203710 5.037231 3.067303 14 O 9.756645 7.721067 6.971220 8.772184 6.049650 15 N 7.745606 5.335566 3.405999 4.884814 2.339126 16 N 8.889288 6.685188 5.240153 6.753642 4.233455 17 C 5.853755 4.127892 4.845156 3.286057 2.444917 18 C 7.413488 4.994099 2.477381 3.551577 1.432924 19 C 6.477588 4.352841 3.417482 2.469978 1.428704 20 C 8.552716 6.212626 1.425874 2.481091 2.381860 21 C 8.001442 5.857588 2.466264 1.424689 2.340239 22 C 8.268936 5.969493 4.122740 5.424757 3.006302 23 C 8.986198 6.816936 5.817073 7.570260 4.861103 24 C 7.819795 5.452183 4.189807 5.924084 3.283374 25 C 8.436640 6.201928 5.346590 7.189597 4.448354 26 H 4.596253 4.499428 8.640946 7.113486 5.537370 27 H 0.926506 2.726783 9.572768 8.812752 6.467689 28 H 2.794332 0.924071 7.299723 7.218321 4.073593 29 H 9.967300 7.560565 0.974888 3.615571 3.976646 30 H 8.532888 6.698978 3.620195 0.975138 3.920116 31 H 9.460157 7.346037 5.867735 7.269876 4.909873 32 H 6.513368 4.999887 5.092330 3.004285 3.367776 33 H 6.144857 4.475063 5.167874 3.769086 2.639050 34 H 7.411519 5.000150 2.454869 3.711971 2.048657 35 H 6.399549 4.320924 3.485875 2.573245 2.077014 36 H 9.190922 6.866681 2.039523 3.130526 2.995987 37 H 8.287978 6.247925 3.233524 2.054711 2.813670 38 H 7.614049 5.263637 4.193917 5.906731 3.442124 39 H 8.697771 6.565504 6.078484 7.996774 5.256258 11 12 13 14 15 11 O 0.000000 12 O 4.636134 0.000000 13 O 7.742691 6.768025 0.000000 14 O 10.976193 8.363598 4.440527 0.000000 15 N 7.710709 6.614668 2.296029 3.991950 0.000000 16 N 9.245779 7.323425 2.209095 2.235067 2.332715 17 C 3.285800 4.927748 4.685797 8.303087 4.730586 18 C 6.726248 6.481291 2.811752 5.425733 1.433833 19 C 4.620086 5.676487 3.991332 7.412182 3.558824 20 C 7.015449 7.540946 2.992650 6.340696 2.578752 21 C 5.736618 7.031780 3.694140 7.520893 3.680215 22 C 8.122958 6.770619 1.227705 3.491808 1.370263 23 C 9.916125 7.645620 3.472343 1.230598 2.762345 24 C 8.470602 6.941136 3.503014 3.510014 1.365844 25 C 9.535229 7.445214 3.986946 2.316516 2.388441 26 H 2.794435 3.213926 6.994067 10.013980 7.509903 27 H 4.818840 3.290549 8.927066 10.228898 8.041895 28 H 5.421507 2.717732 6.186320 7.119679 5.131221 29 H 8.734784 9.147577 4.150617 6.392306 3.214883 30 H 5.309920 7.864624 5.557790 9.447677 5.554787 31 H 9.708233 7.715468 2.387297 2.430063 3.205313 32 H 3.101959 5.758429 5.466571 9.277186 5.595167 33 H 3.721426 4.790669 4.155650 7.979545 4.695124 34 H 6.916961 6.831631 3.875442 5.879151 2.076818 35 H 4.659214 6.015565 4.892597 7.925873 4.014831 36 H 7.630752 7.932025 2.389240 6.013977 2.718830 37 H 5.773908 7.048010 3.430343 7.644153 4.081894 38 H 8.380526 7.059971 4.359025 4.358866 2.079495 39 H 10.188074 7.906958 5.021039 2.602667 3.324861 16 17 18 19 20 16 N 0.000000 17 C 6.360336 0.000000 18 C 3.661108 3.662856 0.000000 19 C 5.499687 1.532611 2.291500 0.000000 20 C 4.377134 3.782858 1.554063 2.439657 0.000000 21 C 5.455019 2.575842 2.429801 1.545740 1.543889 22 C 1.350526 5.109278 2.444384 4.192628 3.104812 23 C 1.352132 7.161896 4.195919 6.209749 5.152976 24 C 2.666557 5.725679 2.421949 4.531158 3.698014 25 C 2.354607 6.865347 3.685102 5.775030 4.859267 26 H 8.382943 3.922661 6.953728 5.318545 7.405586 27 H 9.364996 6.066272 7.610206 6.619353 8.732810 28 H 6.312916 4.771342 5.023319 4.799616 6.379728 29 H 4.831174 5.603910 2.683560 4.147547 1.934219 30 H 7.388551 2.956969 4.206466 2.607972 3.294450 31 H 0.974540 6.845488 4.434282 6.110647 4.958567 32 H 7.272542 1.096692 4.405722 2.148249 4.207751 33 H 5.966739 1.095853 3.856114 2.149270 3.923726 34 H 4.404650 4.089039 1.100038 2.624723 2.127098 35 H 6.170348 2.156110 2.664164 1.100004 2.909702 36 H 3.945156 4.346927 2.212982 3.221176 1.091932 37 H 5.464558 2.653885 3.080309 2.177325 2.157889 38 H 3.704053 5.800546 2.605831 4.539520 3.926420 39 H 3.299530 7.664196 4.508568 6.562501 5.727543 21 22 23 24 25 21 C 0.000000 22 C 4.108741 0.000000 23 C 6.327042 2.390554 0.000000 24 C 4.839467 2.355608 2.367954 0.000000 25 C 6.051095 2.762983 1.404732 1.353397 0.000000 26 H 6.358511 7.500552 9.139359 8.324124 9.101236 27 H 8.162105 8.692126 9.416301 8.061514 8.748688 28 H 6.239011 5.756844 6.293491 5.057960 5.654929 29 H 3.281958 3.891699 5.299323 3.831566 4.847916 30 H 1.934607 6.041550 8.246274 6.617211 7.887626 31 H 5.960423 1.998312 2.003888 3.640711 3.235468 32 H 2.762168 5.979628 8.119113 6.623729 7.813053 33 H 2.829080 4.773586 6.900462 5.805771 6.818913 34 H 2.925977 3.340256 4.665422 2.491751 3.842789 35 H 2.176518 4.903374 6.708216 4.744974 6.059168 36 H 2.163225 2.754334 4.905230 3.949926 4.902566 37 H 1.096985 4.153112 6.509300 5.370709 6.461468 38 H 4.982809 3.293571 3.303528 1.037509 2.054991 39 H 6.921185 3.797837 2.126278 2.086916 1.035218 26 27 28 29 30 26 H 0.000000 27 H 5.153802 0.000000 28 H 5.181070 3.125500 0.000000 29 H 9.288338 10.064423 7.597551 0.000000 30 H 6.594993 8.564486 7.272337 4.580184 0.000000 31 H 8.629016 9.996962 6.991600 5.462552 7.871517 32 H 4.252693 6.643544 5.715256 5.953335 2.380224 33 H 3.579249 6.504805 5.035625 5.844716 3.491136 34 H 7.480379 7.482323 5.015097 2.653560 4.394995 35 H 5.836183 6.387745 4.797554 4.251618 2.709045 36 H 7.706301 9.456457 6.984991 2.217924 3.892608 37 H 6.049626 8.544743 6.646174 3.941711 2.276666 38 H 8.527420 7.741419 4.881446 3.898804 6.593042 39 H 9.813137 8.962581 5.927657 5.540138 8.701762 31 32 33 34 35 31 H 0.000000 32 H 7.730256 0.000000 33 H 6.317417 1.780438 0.000000 34 H 5.264663 4.747463 4.527532 0.000000 35 H 6.877146 2.517141 3.052952 2.523933 0.000000 36 H 4.353846 4.778399 4.222417 3.005395 3.884865 37 H 5.804529 2.786358 2.500699 3.809944 3.052710 38 H 4.678217 6.649950 6.067528 2.221348 4.507571 39 H 4.105713 8.616836 7.688545 4.474205 6.727509 36 37 38 39 36 H 0.000000 37 H 2.254869 0.000000 38 H 4.415316 5.685296 0.000000 39 H 5.847189 7.404131 2.375750 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.449428 0.736414 0.467548 2 15 0 3.345500 -1.908834 -0.394523 3 8 0 3.955041 -0.518041 -0.245579 4 8 0 2.077834 1.060224 -0.087305 5 8 0 3.279224 0.419619 1.935218 6 8 0 4.335831 -2.705277 -1.212583 7 8 0 2.084593 -1.752699 -1.212697 8 8 0 -3.282075 2.971864 -1.241952 9 8 0 -1.043137 4.184586 -0.490540 10 8 0 -0.827563 0.622067 -0.247965 11 8 0 4.413780 1.819482 0.260341 12 8 0 3.109495 -2.586002 0.880249 13 8 0 -2.977008 0.193412 1.897842 14 8 0 -5.207154 -3.447428 0.677593 15 7 0 -2.975338 -0.299467 -0.344660 16 7 0 -4.134115 -1.567318 1.233740 17 6 0 1.134227 1.907291 0.442831 18 6 0 -2.165636 0.822862 -0.719679 19 6 0 -0.162114 1.880010 -0.374269 20 6 0 -2.570665 2.245281 -0.242408 21 6 0 -1.217576 2.902355 0.105442 22 6 0 -3.335521 -0.513158 0.960034 23 6 0 -4.515347 -2.492836 0.324708 24 6 0 -3.340716 -1.217281 -1.287870 25 6 0 -4.088791 -2.308014 -1.000872 26 1 0 3.996981 0.093093 2.417822 27 1 0 4.596250 -2.405624 -2.049723 28 1 0 1.552484 -2.496434 -1.345456 29 1 0 -4.145993 2.528488 -1.328381 30 1 0 -0.153555 4.483743 -0.225882 31 1 0 -4.445433 -1.671708 2.151297 32 1 0 1.523975 2.932389 0.440945 33 1 0 0.901800 1.623774 1.475540 34 1 0 -2.117931 0.888409 -1.816726 35 1 0 0.079438 2.068584 -1.430726 36 1 0 -3.196356 2.220372 0.652135 37 1 0 -1.157151 3.014993 1.194954 38 1 0 -3.028814 -1.086531 -2.268710 39 1 0 -4.341487 -2.993284 -1.734511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2559897 0.1115575 0.0868292 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2861.5791580923 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.33715931 A.U. after 13 cycles Convg = 0.6412D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.089409657 RMS 0.018105795 Step number 3 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00287 0.00977 0.01326 0.01336 Eigenvalues --- 0.01345 0.02001 0.02472 0.02512 0.02570 Eigenvalues --- 0.02627 0.02660 0.02664 0.02743 0.02809 Eigenvalues --- 0.02856 0.02993 0.03568 0.04218 0.04616 Eigenvalues --- 0.04994 0.05073 0.05113 0.05260 0.05325 Eigenvalues --- 0.05331 0.05384 0.05448 0.05479 0.05522 Eigenvalues --- 0.05808 0.05992 0.06036 0.06255 0.07849 Eigenvalues --- 0.08872 0.10534 0.11710 0.13455 0.13989 Eigenvalues --- 0.14046 0.14260 0.14757 0.14945 0.15239 Eigenvalues --- 0.15424 0.15447 0.15784 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16197 Eigenvalues --- 0.17170 0.19609 0.20011 0.22071 0.22106 Eigenvalues --- 0.22240 0.22320 0.22361 0.22384 0.23407 Eigenvalues --- 0.24582 0.24815 0.24958 0.25000 0.25087 Eigenvalues --- 0.25468 0.25713 0.26972 0.27731 0.27927 Eigenvalues --- 0.33617 0.33927 0.34223 0.34292 0.34302 Eigenvalues --- 0.34630 0.37834 0.38096 0.41151 0.41473 Eigenvalues --- 0.41524 0.48541 0.48895 0.49366 0.50760 Eigenvalues --- 0.51186 0.51359 0.53723 0.55812 0.56599 Eigenvalues --- 0.60978 0.61904 0.63141 0.71831 0.77090 Eigenvalues --- 0.77177 0.80689 0.91935 0.93841 0.93904 Eigenvalues --- 0.95603 0.96115 0.98379 0.99905 0.99970 Eigenvalues --- 1.023921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.718 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.63319 -2.63319 Cosine: 0.718 > 0.500 Length: 1.390 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.10905954 RMS(Int)= 0.00318643 Iteration 2 RMS(Cart)= 0.00581746 RMS(Int)= 0.00082708 Iteration 3 RMS(Cart)= 0.00002079 RMS(Int)= 0.00082701 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00082701 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88940 0.08941 0.05509 0.01198 0.06706 2.95646 R2 2.86216 0.06594 0.04272 0.01076 0.05348 2.91565 R3 2.85554 0.08107 0.04987 0.01267 0.06254 2.91808 R4 2.76827 0.02177 0.01354 -0.00755 0.00599 2.77426 R5 2.88332 0.08595 0.05319 0.01291 0.06610 2.94942 R6 2.85611 0.08643 0.05154 0.00973 0.06127 2.91739 R7 2.85572 0.08533 0.05151 0.01338 0.06489 2.92061 R8 2.76398 0.01990 0.01225 -0.00560 0.00665 2.77063 R9 2.59723 0.03797 0.03412 0.01163 0.04575 2.64298 R10 1.74705 0.04931 0.02837 0.00711 0.03548 1.78253 R11 1.75084 0.04949 0.02892 0.00460 0.03352 1.78436 R12 1.74624 0.04896 0.02807 0.00763 0.03569 1.78193 R13 2.69451 -0.00237 -0.00145 -0.00796 -0.00941 2.68510 R14 1.84227 -0.00457 -0.00516 0.00037 -0.00479 1.83748 R15 2.69227 -0.00358 -0.00277 -0.01032 -0.01310 2.67917 R16 1.84274 -0.00494 -0.00580 0.00113 -0.00467 1.83807 R17 2.70783 -0.00372 -0.00544 -0.00578 -0.01134 2.69649 R18 2.69986 -0.00251 -0.00613 0.00332 -0.00247 2.69739 R19 2.32003 0.00052 -0.00402 -0.00417 -0.00819 2.31183 R20 2.32549 0.00348 -0.00163 -0.00626 -0.00789 2.31761 R21 2.70955 0.00756 0.00777 0.01105 0.01882 2.72837 R22 2.58942 0.02594 0.02370 0.00548 0.02918 2.61860 R23 2.58107 0.02082 0.01617 0.00111 0.01717 2.59824 R24 2.55212 0.03396 0.02604 0.00024 0.02640 2.57852 R25 2.55516 0.04398 0.03449 0.00682 0.04142 2.59658 R26 1.84161 0.03800 0.02800 0.00399 0.03199 1.87360 R27 2.89621 -0.00937 -0.01919 -0.00200 -0.02120 2.87502 R28 2.07245 0.00190 0.00187 0.00093 0.00280 2.07524 R29 2.07086 0.00076 0.00082 -0.00202 -0.00120 2.06966 R30 2.93675 -0.00022 -0.00088 0.00637 0.00522 2.94197 R31 2.07877 -0.00047 -0.00056 -0.00022 -0.00078 2.07799 R32 2.92103 0.00038 0.00121 -0.00190 -0.00053 2.92050 R33 2.07871 0.00130 0.00265 -0.00150 0.00115 2.07986 R34 2.91753 -0.00154 -0.00094 0.00781 0.00678 2.92431 R35 2.06345 -0.00003 0.00003 -0.00175 -0.00172 2.06173 R36 2.07300 0.00142 0.00222 0.00036 0.00258 2.07558 R37 2.65456 0.03979 0.03608 0.00484 0.04090 2.69546 R38 2.55755 0.00259 -0.00178 -0.00306 -0.00495 2.55260 R39 1.96061 0.03770 0.03522 0.00198 0.03720 1.99781 R40 1.95628 0.03655 0.03413 0.00283 0.03696 1.99324 A1 1.87969 -0.01509 -0.05361 0.01287 -0.04453 1.83516 A2 1.89467 -0.00378 -0.03369 0.01052 -0.02775 1.86692 A3 1.89962 0.00442 0.02522 -0.00381 0.02216 1.92178 A4 1.87405 -0.01607 -0.05293 0.00247 -0.05423 1.81983 A5 1.96738 0.01283 0.05191 -0.00592 0.04698 2.01435 A6 1.94608 0.01597 0.06088 -0.01449 0.04697 1.99305 A7 1.84565 -0.00927 -0.04081 0.00770 -0.03535 1.81030 A8 1.86712 -0.02056 -0.06232 0.01073 -0.05330 1.81381 A9 1.98384 0.00543 0.02437 0.00615 0.03154 2.01538 A10 1.88402 0.00131 -0.01124 -0.00136 -0.01603 1.86799 A11 1.91081 0.00874 0.03624 -0.01236 0.02367 1.93448 A12 1.96609 0.01252 0.04877 -0.00977 0.03910 2.00518 A13 2.29331 0.02127 0.01521 0.01604 0.03125 2.32456 A14 2.22964 -0.00492 -0.02196 -0.01413 -0.03608 2.19355 A15 2.08704 -0.00188 -0.02892 -0.00527 -0.03418 2.05286 A16 2.09763 0.00115 -0.01656 -0.02368 -0.04024 2.05739 A17 2.06586 -0.00650 -0.04132 -0.01192 -0.05324 2.01263 A18 1.84682 0.00353 0.01091 0.00030 0.01121 1.85803 A19 1.84863 0.00417 0.01387 0.00050 0.01438 1.86300 A20 1.85715 -0.00592 -0.01244 0.02015 0.00648 1.86363 A21 2.11711 -0.01091 -0.01806 -0.00059 -0.01869 2.09842 A22 2.09028 -0.00055 0.00085 0.00149 0.00224 2.09253 A23 2.07420 0.01142 0.01667 -0.00180 0.01462 2.08882 A24 2.17093 0.01308 0.03376 0.00117 0.03515 2.20607 A25 2.05254 -0.00873 -0.02351 -0.00022 -0.02386 2.02868 A26 2.05963 -0.00435 -0.01032 -0.00101 -0.01146 2.04817 A27 1.94347 -0.00378 -0.01326 -0.00125 -0.01454 1.92892 A28 1.90861 0.00081 -0.00966 0.01427 0.00459 1.91321 A29 1.92801 0.00120 0.00353 -0.01125 -0.00768 1.92033 A30 1.89264 0.00039 0.00083 0.00784 0.00855 1.90119 A31 1.89486 0.00194 0.01541 -0.00935 0.00596 1.90082 A32 1.89529 -0.00051 0.00382 -0.00004 0.00368 1.89897 A33 1.90874 -0.00132 -0.00268 -0.00198 -0.00372 1.90501 A34 1.84474 0.00452 0.02124 0.00191 0.02199 1.86673 A35 1.87146 0.00194 0.03058 -0.00755 0.02276 1.89422 A36 2.08167 -0.00427 -0.01772 0.00161 -0.01580 2.06587 A37 1.90919 -0.00208 -0.02946 0.00983 -0.02005 1.88914 A38 1.83697 0.00205 0.00609 -0.00530 -0.00044 1.83653 A39 1.94175 -0.00447 -0.01956 0.00540 -0.01395 1.92780 A40 1.80994 0.00464 0.01602 -0.00688 0.00854 1.81848 A41 1.91572 0.00022 0.01126 -0.00077 0.01077 1.92649 A42 1.98267 -0.00104 -0.00560 0.00019 -0.00515 1.97751 A43 1.89995 0.00282 0.01093 -0.00240 0.00841 1.90836 A44 1.91199 -0.00220 -0.01283 0.00443 -0.00837 1.90363 A45 1.96184 0.00007 -0.01270 -0.00167 -0.01464 1.94720 A46 1.95880 -0.00197 -0.01923 0.00433 -0.01465 1.94414 A47 1.87550 0.00420 0.04482 -0.01478 0.02998 1.90548 A48 1.80321 -0.00176 -0.00629 0.00381 -0.00407 1.79913 A49 1.96065 -0.00183 -0.01183 0.00324 -0.00793 1.95273 A50 1.90427 0.00096 0.00264 0.00646 0.00930 1.91357 A51 1.96257 0.00516 0.01408 -0.00462 0.00967 1.97224 A52 1.97806 -0.00416 -0.02754 0.00803 -0.01918 1.95888 A53 1.89264 0.00227 0.02808 -0.00722 0.02057 1.91321 A54 1.82040 -0.00279 -0.00500 -0.00087 -0.00670 1.81371 A55 1.91615 -0.00109 -0.00494 0.00043 -0.00487 1.91128 A56 1.89204 0.00032 -0.00635 0.00485 -0.00116 1.89089 A57 2.16616 -0.00748 -0.00801 0.00458 -0.00363 2.16253 A58 2.05680 0.02522 0.04020 -0.00501 0.03500 2.09180 A59 2.06023 -0.01775 -0.03184 0.00039 -0.03149 2.02874 A60 2.09057 0.00694 0.00911 -0.00149 0.00756 2.09813 A61 2.14524 0.01107 0.02414 0.00310 0.02718 2.17242 A62 2.04737 -0.01802 -0.03324 -0.00161 -0.03474 2.01263 A63 2.14478 0.00363 -0.00030 0.00433 0.00382 2.14860 A64 2.08030 -0.01205 -0.03430 -0.00541 -0.03962 2.04068 A65 2.05806 0.00842 0.03468 0.00106 0.03583 2.09389 A66 2.06461 0.00765 0.01499 -0.00070 0.01418 2.07879 A67 2.10311 -0.00605 -0.01606 -0.00185 -0.01786 2.08526 A68 2.11546 -0.00160 0.00107 0.00253 0.00365 2.11911 D1 -0.97050 0.01097 0.04071 -0.02257 0.01603 -0.95447 D2 1.05343 -0.01785 -0.07459 -0.00740 -0.08002 0.97341 D3 -3.10852 0.00196 -0.00558 -0.02094 -0.02640 -3.13492 D4 2.87403 -0.00752 -0.04359 0.00934 -0.03104 2.84300 D5 0.83661 0.01287 0.05876 -0.01081 0.04495 0.88155 D6 -1.31346 -0.00428 -0.01496 0.00958 -0.00560 -1.31905 D7 0.97871 0.01358 0.05158 -0.00551 0.04394 1.02266 D8 3.00628 -0.01455 -0.06378 0.01630 -0.04513 2.96116 D9 -1.11379 0.00075 0.00465 0.00128 0.00570 -1.10810 D10 -3.14058 -0.00619 -0.03087 0.00529 -0.02330 3.11930 D11 1.13745 0.00595 0.03477 -0.00163 0.03085 1.16830 D12 -1.04398 0.00155 0.00125 -0.00127 0.00000 -1.04398 D13 -0.99162 0.01146 0.04505 0.00047 0.04449 -0.94713 D14 1.00189 -0.01596 -0.05437 0.01586 -0.03784 0.96405 D15 -3.13539 0.00561 0.01927 -0.00459 0.01504 -3.12035 D16 -3.06277 -0.00484 -0.02405 0.01660 -0.00577 -3.06855 D17 1.24118 0.01520 0.06250 0.00315 0.06473 1.30591 D18 -0.87061 -0.00451 -0.00422 0.02570 0.02072 -0.84989 D19 -3.07077 -0.00136 -0.01980 0.00399 -0.01581 -3.08657 D20 1.12113 0.00001 -0.00589 -0.01428 -0.02024 1.10089 D21 -0.96382 -0.00061 -0.00672 -0.01627 -0.02292 -0.98674 D22 1.20712 0.00265 0.04869 0.03445 0.08346 1.29057 D23 -3.05230 -0.00082 0.01901 0.04102 0.05978 -2.99252 D24 -0.95879 0.00193 0.04017 0.04194 0.08205 -0.87674 D25 -1.05225 -0.00316 -0.04290 -0.02654 -0.07001 -1.12225 D26 -3.11154 -0.00031 -0.02727 -0.02773 -0.05482 3.11682 D27 1.06993 0.00037 -0.02156 -0.03396 -0.05514 1.01478 D28 -2.91404 0.00195 0.03479 0.04686 0.08172 -2.83232 D29 -0.65255 -0.00113 0.02560 0.04889 0.07469 -0.57785 D30 1.30070 0.00404 0.05385 0.04052 0.09479 1.39548 D31 2.86673 0.00018 -0.02269 -0.01157 -0.03430 2.83243 D32 0.72910 0.00097 -0.01548 -0.01045 -0.02588 0.70323 D33 -1.31246 0.00098 -0.01404 -0.01160 -0.02574 -1.33820 D34 1.23965 0.00058 -0.00093 -0.02841 -0.02940 1.21025 D35 -0.88468 -0.00123 -0.01439 -0.03053 -0.04431 -0.92899 D36 -2.99873 0.00097 0.01751 -0.03300 -0.01563 -3.01436 D37 -1.84072 0.00084 0.00991 -0.01123 -0.00165 -1.84237 D38 2.31814 -0.00096 -0.00355 -0.01335 -0.01656 2.30158 D39 0.20409 0.00123 0.02834 -0.01582 0.01211 0.21620 D40 -0.03639 0.00195 0.04114 -0.01276 0.02822 -0.00818 D41 3.10618 0.00114 0.01000 0.03411 0.04389 -3.13312 D42 3.04453 0.00129 0.02996 -0.02967 0.00011 3.04463 D43 -0.09609 0.00048 -0.00119 0.01719 0.01578 -0.08031 D44 3.12675 -0.00014 -0.00381 -0.01879 -0.02319 3.10356 D45 -0.00451 -0.00069 -0.01090 -0.01722 -0.02833 -0.03283 D46 0.04488 0.00089 0.00778 -0.00207 0.00556 0.05044 D47 -3.08638 0.00033 0.00070 -0.00050 0.00043 -3.08595 D48 -3.04119 -0.00147 -0.03028 0.01994 -0.01063 -3.05182 D49 0.09949 -0.00072 -0.00175 -0.02394 -0.02564 0.07384 D50 0.08586 -0.00196 -0.03662 0.01495 -0.02174 0.06412 D51 -3.05664 -0.00122 -0.00809 -0.02893 -0.03676 -3.09340 D52 3.09597 0.00014 0.00562 0.00597 0.01181 3.10778 D53 -0.04450 -0.00017 -0.00021 0.01421 0.01420 -0.03030 D54 -0.03104 0.00066 0.01205 0.01098 0.02312 -0.00791 D55 3.11168 0.00035 0.00622 0.01921 0.02551 3.13719 D56 1.19228 -0.00015 0.11762 -0.09456 0.02319 1.21547 D57 -3.05639 0.00202 0.12090 -0.09950 0.02128 -3.03512 D58 -0.92098 0.00054 0.10863 -0.09543 0.01315 -0.90783 D59 -2.99018 -0.00122 0.09786 -0.07258 0.02539 -2.96479 D60 -0.95567 0.00095 0.10114 -0.07752 0.02347 -0.93220 D61 1.17974 -0.00053 0.08887 -0.07345 0.01535 1.19509 D62 -0.93401 -0.00053 0.11127 -0.07346 0.03801 -0.89600 D63 1.10050 0.00163 0.11455 -0.07840 0.03609 1.13659 D64 -3.04727 0.00016 0.10228 -0.07433 0.02797 -3.01931 D65 2.41451 -0.00105 -0.05586 -0.06110 -0.11713 2.29738 D66 0.29907 0.00237 -0.02159 -0.06782 -0.08973 0.20933 D67 -1.75075 0.00315 -0.01521 -0.07924 -0.09456 -1.84531 D68 -1.71276 -0.00198 -0.05360 -0.06099 -0.11468 -1.82744 D69 2.45499 0.00145 -0.01932 -0.06771 -0.08728 2.36770 D70 0.40517 0.00222 -0.01294 -0.07913 -0.09211 0.31305 D71 0.43714 -0.00598 -0.10088 -0.05120 -0.15208 0.28505 D72 -1.67831 -0.00255 -0.06661 -0.05792 -0.12468 -1.80299 D73 2.55506 -0.00178 -0.06023 -0.06935 -0.12951 2.42555 D74 -2.66049 0.00243 0.02212 -0.03323 -0.01109 -2.67158 D75 -0.51021 -0.00154 -0.00678 -0.02664 -0.03348 -0.54369 D76 1.51396 -0.00313 -0.01911 -0.02128 -0.04048 1.47349 D77 1.51242 0.00541 0.03848 -0.03542 0.00316 1.51558 D78 -2.62049 0.00144 0.00959 -0.02882 -0.01923 -2.63972 D79 -0.59631 -0.00015 -0.00274 -0.02347 -0.02623 -0.62254 D80 -0.61632 0.00411 0.03776 -0.03571 0.00197 -0.61435 D81 1.53396 0.00014 0.00887 -0.02911 -0.02042 1.51354 D82 -2.72505 -0.00146 -0.00346 -0.02376 -0.02742 -2.75247 D83 0.14823 0.00320 0.04327 0.05325 0.09649 0.24473 D84 -1.99195 0.00113 0.04549 0.05490 0.09993 -1.89201 D85 2.25029 0.00364 0.05666 0.05264 0.10936 2.35965 D86 2.26573 0.00116 0.01337 0.05590 0.06914 2.33488 D87 0.12555 -0.00091 0.01560 0.05755 0.07258 0.19814 D88 -1.91540 0.00160 0.02676 0.05528 0.08201 -1.83339 D89 -1.92846 -0.00144 -0.00248 0.06472 0.06213 -1.86633 D90 2.21455 -0.00352 -0.00025 0.06637 0.06557 2.28012 D91 0.17360 -0.00101 0.01092 0.06410 0.07499 0.24859 D92 3.13094 -0.00036 -0.00277 0.01039 0.00783 3.13877 D93 -0.01319 -0.00005 -0.00112 0.00289 0.00186 -0.01133 D94 -0.01182 -0.00004 0.00319 0.00187 0.00532 -0.00650 D95 3.12724 0.00027 0.00484 -0.00562 -0.00066 3.12658 D96 0.01019 -0.00022 -0.00727 -0.00764 -0.01503 -0.00485 D97 -3.12885 -0.00052 -0.00889 -0.00009 -0.00890 -3.13775 D98 3.14157 0.00021 -0.00085 -0.00923 -0.01017 3.13139 D99 0.00253 -0.00009 -0.00248 -0.00168 -0.00404 -0.00151 Item Value Threshold Converged? Maximum Force 0.089410 0.002500 NO RMS Force 0.018106 0.001667 NO Maximum Displacement 0.473616 0.010000 NO RMS Displacement 0.111293 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.868086 0.000000 3 O 1.564492 1.560765 0.000000 4 O 1.542893 3.281746 2.467713 0.000000 5 O 1.544182 3.330507 2.498422 2.437096 0.000000 6 O 3.994668 1.543814 2.441830 4.561869 4.623619 7 O 3.351312 1.545523 2.446534 3.020102 4.024075 8 O 7.235045 8.204740 8.013252 5.719823 7.624274 9 O 5.748782 7.547781 6.883426 4.436523 6.191800 10 O 4.352770 4.892734 4.912823 2.930520 4.575889 11 O 1.468075 4.021986 2.486413 2.545566 2.529390 12 O 3.489399 1.466152 2.560062 3.985192 3.267842 13 O 6.498110 7.028794 7.211679 5.390064 6.022571 14 O 9.574390 8.729301 9.626268 8.563093 9.165249 15 N 6.566234 6.535775 6.937860 5.227531 6.561333 16 N 7.881745 7.622556 8.220523 6.794460 7.449817 17 C 2.617999 4.538788 3.809112 1.398604 2.978483 18 C 5.753796 6.163125 6.281947 4.285857 5.980138 19 C 3.896938 5.194571 4.777659 2.400506 4.346725 20 C 6.269167 7.257718 7.098356 4.800627 6.457682 21 C 5.168384 6.682928 6.223237 3.782592 5.404982 22 C 6.853924 6.949720 7.342919 5.665085 6.533858 23 C 8.576014 7.903980 8.697504 7.479535 8.265499 24 C 7.321377 6.796070 7.430794 6.017162 7.422687 25 C 8.276870 7.468432 8.283334 7.083860 8.223140 26 H 2.150543 3.529212 2.752874 3.312291 0.943277 27 H 4.180788 2.153667 2.658245 4.674486 5.074692 28 H 4.233519 2.127001 3.316568 3.817698 4.739455 29 H 7.994102 8.743449 8.691239 6.472006 8.317778 30 H 5.289219 7.384568 6.543112 4.143744 5.751733 31 H 8.297608 8.134516 8.704491 7.308978 7.695721 32 H 2.929321 5.298736 4.309729 2.047796 3.393040 33 H 2.890577 4.704415 4.109130 2.050545 2.644976 34 H 6.088713 6.313353 6.465259 4.582289 6.552284 35 H 4.107323 5.283680 4.822707 2.601139 4.895566 36 H 6.885597 7.889384 7.774524 5.501236 6.850648 37 H 5.204943 6.890230 6.393478 4.004540 5.144201 38 H 7.322375 6.710944 7.332841 5.977484 7.637452 39 H 8.965710 7.893607 8.824125 7.799816 8.987720 6 7 8 9 10 6 O 0.000000 7 O 2.483832 0.000000 8 O 9.426728 7.033506 0.000000 9 O 8.804699 6.737934 2.622052 0.000000 10 O 6.252384 3.882338 3.497384 3.583004 0.000000 11 O 4.813611 4.564775 7.898994 6.042656 5.447673 12 O 2.478561 2.538806 8.693479 8.119306 5.217612 13 O 8.501291 6.297492 4.266797 4.891665 3.033279 14 O 9.834834 7.816108 7.108616 8.768742 6.056324 15 N 7.815599 5.386804 3.443537 4.877505 2.339281 16 N 8.935288 6.742170 5.351258 6.695500 4.209986 17 C 5.905315 4.141537 4.775976 3.278919 2.422797 18 C 7.447030 4.991240 2.463507 3.565299 1.426922 19 C 6.514653 4.348186 3.345896 2.472006 1.427398 20 C 8.592469 6.212229 1.420896 2.462754 2.399065 21 C 8.041231 5.858192 2.453079 1.417758 2.346819 22 C 8.330636 6.031805 4.200039 5.347012 2.986881 23 C 9.067823 6.908179 5.945657 7.579350 4.876131 24 C 7.902367 5.512562 4.227736 5.964902 3.293154 25 C 8.521609 6.276404 5.411405 7.212913 4.449241 26 H 4.646670 4.515555 8.560160 7.103138 5.469188 27 H 0.944242 2.723496 9.435819 8.780604 6.460760 28 H 2.830309 0.942958 7.194106 7.220648 4.087972 29 H 9.956140 7.509237 0.972354 3.565993 3.984728 30 H 8.623328 6.744161 3.587234 0.972666 3.957523 31 H 9.484734 7.395234 6.012021 7.192972 4.883869 32 H 6.567964 5.014634 5.029941 2.998205 3.354193 33 H 6.178419 4.480628 5.140988 3.783814 2.602323 34 H 7.445620 4.979772 2.405798 3.812747 2.059764 35 H 6.429559 4.298579 3.366401 2.571666 2.083986 36 H 9.290398 6.927278 2.056134 3.093435 3.049521 37 H 8.331665 6.255422 3.257171 2.064489 2.797494 38 H 7.689542 5.298135 4.160891 5.949968 3.433357 39 H 8.802245 6.656512 6.149046 8.057227 5.278718 11 12 13 14 15 11 O 0.000000 12 O 4.755687 0.000000 13 O 7.629481 6.757140 0.000000 14 O 10.954386 8.236238 4.493241 0.000000 15 N 7.750599 6.589403 2.303913 4.022068 0.000000 16 N 9.178048 7.227883 2.240589 2.255702 2.335351 17 C 3.351234 5.004348 4.510452 8.218253 4.682795 18 C 6.779336 6.474229 2.804662 5.465241 1.443791 19 C 4.677005 5.724982 3.883121 7.406821 3.553439 20 C 7.069113 7.585771 2.986170 6.378424 2.577597 21 C 5.783648 7.085781 3.557725 7.492901 3.653631 22 C 8.072634 6.731933 1.223370 3.535710 1.385705 23 C 9.921729 7.546959 3.530432 1.226424 2.797178 24 C 8.556074 6.884289 3.525457 3.537881 1.374930 25 C 9.589924 7.352907 4.021215 2.349226 2.396628 26 H 2.857478 3.262046 6.758277 9.735499 7.375161 27 H 4.803585 3.338500 8.935455 10.346989 8.101485 28 H 5.492436 2.753541 6.282687 7.242454 5.194848 29 H 8.745750 9.161586 4.301769 6.616347 3.314892 30 H 5.396508 7.977962 5.380269 9.429454 5.557525 31 H 9.584704 7.596330 2.418608 2.453315 3.221508 32 H 3.162622 5.843383 5.257768 9.187734 5.552153 33 H 3.769896 4.841795 3.943388 7.808879 4.598553 34 H 7.046044 6.818091 3.865939 5.904569 2.070638 35 H 4.722762 6.062361 4.818806 7.990614 4.056222 36 H 7.724200 8.040786 2.426063 6.010520 2.685316 37 H 5.825132 7.102160 3.199167 7.507775 3.983808 38 H 8.491829 7.005129 4.371907 4.424514 2.079515 39 H 10.286174 7.814581 5.075141 2.641186 3.352744 16 17 18 19 20 16 N 0.000000 17 C 6.231934 0.000000 18 C 3.671978 3.637330 0.000000 19 C 5.447393 1.521394 2.291172 0.000000 20 C 4.393551 3.773135 1.556826 2.435904 0.000000 21 C 5.384410 2.561911 2.430854 1.545461 1.547478 22 C 1.364494 4.984927 2.453430 4.132877 3.105984 23 C 1.374052 7.096788 4.240151 6.216014 5.194838 24 C 2.671697 5.713401 2.440009 4.560842 3.702240 25 C 2.366153 6.826207 3.701262 5.788268 4.865516 26 H 8.107719 3.914405 6.872031 5.289319 7.375646 27 H 9.416949 6.054846 7.611737 6.599229 8.718586 28 H 6.407341 4.799488 5.025540 4.808726 6.389823 29 H 5.036191 5.567559 2.713967 4.113811 1.935779 30 H 7.309004 2.993205 4.240896 2.653407 3.286555 31 H 0.991467 6.683740 4.455296 6.042087 4.991107 32 H 7.131948 1.098172 4.391979 2.145849 4.195029 33 H 5.769985 1.095219 3.810063 2.143381 3.933609 34 H 4.403422 4.134195 1.099624 2.692015 2.128857 35 H 6.173680 2.152936 2.687183 1.100615 2.888827 36 H 3.944453 4.377194 2.209109 3.246443 1.091021 37 H 5.293180 2.644720 3.041281 2.174521 2.161173 38 H 3.728282 5.801276 2.591906 4.565931 3.894866 39 H 3.329053 7.661331 4.542635 6.607609 5.749023 21 22 23 24 25 21 C 0.000000 22 C 4.022398 0.000000 23 C 6.311885 2.444378 0.000000 24 C 4.846176 2.386931 2.394485 0.000000 25 C 6.040128 2.800421 1.426377 1.350779 0.000000 26 H 6.329492 7.278675 8.904983 8.196898 8.920538 27 H 8.141634 8.740725 9.525683 8.158719 8.865160 28 H 6.253789 5.857076 6.407172 5.113232 5.733249 29 H 3.273275 4.056693 5.510439 3.919640 4.975947 30 H 1.936648 5.948265 8.246885 6.678301 7.922350 31 H 5.877625 2.010199 2.030481 3.663092 3.264984 32 H 2.744324 5.840919 8.053217 6.628425 7.786253 33 H 2.835391 4.593617 6.756193 5.727737 6.703555 34 H 2.992612 3.344118 4.692551 2.489277 3.838496 35 H 2.170548 4.893005 6.779707 4.836715 6.140258 36 H 2.172538 2.744827 4.906261 3.902272 4.856216 37 H 1.098350 3.972308 6.392869 5.300972 6.361957 38 H 4.985912 3.324816 3.360573 1.057193 2.090227 39 H 6.940760 3.854950 2.151218 2.102964 1.054775 26 27 28 29 30 26 H 0.000000 27 H 5.167864 0.000000 28 H 5.199251 3.142213 0.000000 29 H 9.243010 9.994435 7.557823 0.000000 30 H 6.626389 8.587660 7.331672 4.533307 0.000000 31 H 8.293290 10.027103 7.088670 5.709626 7.756366 32 H 4.257575 6.631070 5.745756 5.911549 2.412718 33 H 3.538446 6.481185 5.054095 5.844838 3.535064 34 H 7.450481 7.492780 4.974489 2.612391 4.532978 35 H 5.822675 6.359143 4.788239 4.176307 2.766637 36 H 7.729841 9.498891 7.056571 2.219024 3.861927 37 H 6.018299 8.529322 6.665884 3.955654 2.278621 38 H 8.433630 7.833071 4.895750 3.896271 6.671906 39 H 9.660214 9.113947 6.010039 5.662556 8.781141 31 32 33 34 35 31 H 0.000000 32 H 7.546106 0.000000 33 H 6.084134 1.783481 0.000000 34 H 5.278365 4.824371 4.538899 0.000000 35 H 6.863940 2.528483 3.051109 2.629988 0.000000 36 H 4.382987 4.790974 4.283471 2.973903 3.883037 37 H 5.611915 2.773674 2.511307 3.834992 3.050901 38 H 4.719533 6.676487 6.007381 2.178172 4.595882 39 H 4.151790 8.632657 7.604273 4.485290 6.844819 36 37 38 39 36 H 0.000000 37 H 2.274347 0.000000 38 H 4.335514 5.626395 0.000000 39 H 5.809816 7.336032 2.428761 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.429509 0.773012 0.560082 2 15 0 3.355550 -1.912448 -0.444282 3 8 0 3.953143 -0.491974 -0.197053 4 8 0 2.051392 1.074993 -0.064514 5 8 0 3.104600 0.331739 2.003762 6 8 0 4.428161 -2.616680 -1.302726 7 8 0 2.140902 -1.650138 -1.363229 8 8 0 -3.172978 2.957210 -1.435493 9 8 0 -1.091200 4.186309 -0.420273 10 8 0 -0.832124 0.614335 -0.311646 11 8 0 4.413642 1.858642 0.469880 12 8 0 3.059631 -2.690822 0.762436 13 8 0 -2.915992 0.264859 1.864622 14 8 0 -5.137066 -3.495588 0.808649 15 7 0 -2.980290 -0.310177 -0.365448 16 7 0 -4.062021 -1.568789 1.277603 17 6 0 1.062657 1.890072 0.495972 18 6 0 -2.165251 0.806038 -0.782950 19 6 0 -0.186901 1.886153 -0.371915 20 6 0 -2.597079 2.238745 -0.353322 21 6 0 -1.267158 2.882131 0.107170 22 6 0 -3.295965 -0.481519 0.972897 23 6 0 -4.477371 -2.544335 0.403638 24 6 0 -3.357489 -1.263686 -1.281403 25 6 0 -4.082296 -2.355461 -0.953858 26 1 0 3.803948 -0.041944 2.514686 27 1 0 4.707204 -2.190487 -2.097765 28 1 0 1.617896 -2.408006 -1.566385 29 1 0 -4.058862 2.581486 -1.575189 30 1 0 -0.249816 4.521013 -0.065131 31 1 0 -4.323320 -1.668127 2.228845 32 1 0 1.436214 2.919492 0.578019 33 1 0 0.801187 1.528651 1.496228 34 1 0 -2.147640 0.827193 -1.882230 35 1 0 0.089342 2.126993 -1.409719 36 1 0 -3.302165 2.218501 0.479006 37 1 0 -1.265735 2.924897 1.204686 38 1 0 -3.049480 -1.114848 -2.281721 39 1 0 -4.354259 -3.072423 -1.678117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2509470 0.1120172 0.0874945 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2847.8572564475 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.39167007 A.U. after 13 cycles Convg = 0.5563D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.051736409 RMS 0.010485083 Step number 4 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00284 0.00934 0.01323 0.01330 Eigenvalues --- 0.01344 0.02012 0.02466 0.02509 0.02576 Eigenvalues --- 0.02633 0.02663 0.02665 0.02741 0.02810 Eigenvalues --- 0.02856 0.03000 0.03620 0.04258 0.04771 Eigenvalues --- 0.05020 0.05161 0.05203 0.05257 0.05295 Eigenvalues --- 0.05332 0.05441 0.05456 0.05486 0.05522 Eigenvalues --- 0.05927 0.05940 0.05995 0.06173 0.07801 Eigenvalues --- 0.08680 0.10339 0.11659 0.13366 0.13935 Eigenvalues --- 0.14293 0.14405 0.14846 0.14926 0.15112 Eigenvalues --- 0.15254 0.15541 0.15897 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16473 Eigenvalues --- 0.17313 0.19577 0.19852 0.21777 0.21871 Eigenvalues --- 0.22064 0.22176 0.22208 0.22355 0.23409 Eigenvalues --- 0.24479 0.24695 0.24927 0.25005 0.25085 Eigenvalues --- 0.25463 0.25683 0.27014 0.27694 0.27975 Eigenvalues --- 0.33617 0.33927 0.34224 0.34295 0.34302 Eigenvalues --- 0.34634 0.37888 0.38147 0.41237 0.41471 Eigenvalues --- 0.41525 0.48542 0.49001 0.49307 0.50642 Eigenvalues --- 0.51187 0.51361 0.53643 0.55710 0.56247 Eigenvalues --- 0.60997 0.61668 0.63090 0.69578 0.77077 Eigenvalues --- 0.77178 0.80671 0.91945 0.93841 0.93897 Eigenvalues --- 0.95544 0.96084 0.98370 0.99896 0.99972 Eigenvalues --- 1.027391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.750 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.37622 -1.37622 Cosine: 0.750 > 0.500 Length: 1.331 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.18240612 RMS(Int)= 0.00680900 Iteration 2 RMS(Cart)= 0.01478070 RMS(Int)= 0.00087547 Iteration 3 RMS(Cart)= 0.00007014 RMS(Int)= 0.00087490 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00087490 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95646 0.05159 0.05137 0.00332 0.05469 3.01115 R2 2.91565 0.03930 0.04097 0.00440 0.04537 2.96102 R3 2.91808 0.04962 0.04791 0.00688 0.05479 2.97287 R4 2.77426 0.01084 0.00459 -0.00175 0.00284 2.77710 R5 2.94942 0.04946 0.05063 0.00304 0.05367 3.00309 R6 2.91739 0.05174 0.04694 0.00551 0.05245 2.96983 R7 2.92061 0.05162 0.04971 0.00634 0.05605 2.97666 R8 2.77063 0.00984 0.00509 -0.00168 0.00342 2.77404 R9 2.64298 0.02219 0.03505 0.00277 0.03782 2.68080 R10 1.78253 0.02748 0.02718 0.00016 0.02734 1.80987 R11 1.78436 0.02803 0.02567 0.00087 0.02655 1.81091 R12 1.78193 0.02756 0.02734 0.00063 0.02798 1.80991 R13 2.68510 -0.00104 -0.00721 0.00070 -0.00650 2.67860 R14 1.83748 -0.00246 -0.00367 0.00021 -0.00346 1.83402 R15 2.67917 -0.00149 -0.01003 0.00137 -0.00867 2.67050 R16 1.83807 -0.00271 -0.00358 0.00010 -0.00348 1.83459 R17 2.69649 -0.00352 -0.00869 -0.00287 -0.01147 2.68503 R18 2.69739 -0.00170 -0.00189 -0.00109 -0.00163 2.69576 R19 2.31183 0.00093 -0.00628 0.00063 -0.00564 2.30619 R20 2.31761 0.00078 -0.00604 -0.00193 -0.00797 2.30963 R21 2.72837 0.00312 0.01441 -0.00324 0.01117 2.73954 R22 2.61860 0.01338 0.02235 -0.00256 0.01985 2.63845 R23 2.59824 0.01067 0.01315 -0.00228 0.01080 2.60904 R24 2.57852 0.01868 0.02022 -0.00067 0.01970 2.59822 R25 2.59658 0.02556 0.03173 0.00242 0.03423 2.63081 R26 1.87360 0.02061 0.02450 -0.00122 0.02328 1.89689 R27 2.87502 -0.00413 -0.01624 0.00506 -0.01117 2.86384 R28 2.07524 0.00048 0.00214 -0.00227 -0.00012 2.07512 R29 2.06966 0.00056 -0.00092 0.00046 -0.00045 2.06921 R30 2.94197 0.00053 0.00400 0.00570 0.00862 2.95060 R31 2.07799 -0.00032 -0.00060 -0.00023 -0.00083 2.07716 R32 2.92050 0.00073 -0.00040 -0.00066 -0.00060 2.91990 R33 2.07986 0.00058 0.00088 -0.00061 0.00028 2.08014 R34 2.92431 -0.00191 0.00520 -0.00657 -0.00208 2.92223 R35 2.06173 0.00087 -0.00132 0.00336 0.00204 2.06377 R36 2.07558 0.00055 0.00198 -0.00093 0.00105 2.07663 R37 2.69546 0.02234 0.03133 0.00074 0.03201 2.72747 R38 2.55260 0.00161 -0.00379 0.00035 -0.00358 2.54903 R39 1.99781 0.02072 0.02849 -0.00089 0.02761 2.02541 R40 1.99324 0.01999 0.02831 -0.00111 0.02720 2.02044 A1 1.83516 -0.00866 -0.03411 0.00343 -0.03256 1.80260 A2 1.86692 -0.00247 -0.02126 0.00343 -0.02013 1.84679 A3 1.92178 0.00164 0.01698 -0.00913 0.00828 1.93005 A4 1.81983 -0.00785 -0.04154 0.01298 -0.03043 1.78939 A5 2.01435 0.00672 0.03598 -0.00459 0.03184 2.04620 A6 1.99305 0.00848 0.03598 -0.00422 0.03203 2.02507 A7 1.81030 -0.00560 -0.02708 0.00008 -0.02820 1.78210 A8 1.81381 -0.01117 -0.04083 0.00353 -0.03825 1.77557 A9 2.01538 0.00227 0.02416 -0.00764 0.01707 2.03245 A10 1.86799 0.00105 -0.01228 0.00706 -0.00713 1.86086 A11 1.93448 0.00507 0.01813 0.00145 0.01948 1.95395 A12 2.00518 0.00654 0.02995 -0.00320 0.02681 2.03199 A13 2.32456 0.01115 0.02394 -0.00447 0.01947 2.34403 A14 2.19355 -0.00480 -0.02764 -0.01182 -0.03946 2.15409 A15 2.05286 -0.00161 -0.02618 -0.00576 -0.03194 2.02091 A16 2.05739 -0.00044 -0.03082 -0.01051 -0.04134 2.01605 A17 2.01263 -0.00418 -0.04078 -0.00573 -0.04651 1.96612 A18 1.85803 0.00236 0.00859 0.00325 0.01183 1.86986 A19 1.86300 0.00253 0.01101 0.00168 0.01270 1.87570 A20 1.86363 -0.00329 0.00496 0.00605 0.00772 1.87135 A21 2.09842 -0.00828 -0.01431 -0.01113 -0.02556 2.07287 A22 2.09253 0.00113 0.00172 0.00815 0.00963 2.10216 A23 2.08882 0.00712 0.01120 0.00303 0.01411 2.10293 A24 2.20607 0.00691 0.02692 -0.00271 0.02450 2.23058 A25 2.02868 -0.00448 -0.01828 0.00299 -0.01546 2.01321 A26 2.04817 -0.00243 -0.00878 -0.00027 -0.00922 2.03895 A27 1.92892 -0.00211 -0.01114 -0.00113 -0.01229 1.91664 A28 1.91321 -0.00017 0.00352 -0.01282 -0.00928 1.90393 A29 1.92033 0.00078 -0.00588 0.00429 -0.00155 1.91878 A30 1.90119 0.00026 0.00655 -0.00174 0.00469 1.90588 A31 1.90082 0.00145 0.00456 0.00773 0.01218 1.91300 A32 1.89897 -0.00019 0.00282 0.00383 0.00651 1.90548 A33 1.90501 -0.00044 -0.00285 -0.00661 -0.00746 1.89755 A34 1.86673 0.00285 0.01684 0.00512 0.01801 1.88474 A35 1.89422 0.00079 0.01743 0.00098 0.01857 1.91279 A36 2.06587 -0.00390 -0.01210 -0.01521 -0.02564 2.04023 A37 1.88914 -0.00083 -0.01536 0.00454 -0.01150 1.87764 A38 1.83653 0.00192 -0.00034 0.01275 0.01173 1.84826 A39 1.92780 -0.00279 -0.01069 -0.00319 -0.01336 1.91444 A40 1.81848 0.00248 0.00654 -0.00618 -0.00132 1.81716 A41 1.92649 0.00024 0.00825 0.00024 0.00899 1.93548 A42 1.97751 -0.00032 -0.00395 0.00244 -0.00054 1.97697 A43 1.90836 0.00162 0.00644 0.00340 0.00952 1.91788 A44 1.90363 -0.00123 -0.00641 0.00293 -0.00352 1.90011 A45 1.94720 0.00027 -0.01122 0.00354 -0.00702 1.94017 A46 1.94414 -0.00111 -0.01123 -0.00087 -0.01054 1.93361 A47 1.90548 0.00233 0.02296 0.00049 0.02257 1.92806 A48 1.79913 -0.00122 -0.00312 -0.00019 -0.00819 1.79094 A49 1.95273 -0.00087 -0.00607 0.00174 -0.00249 1.95024 A50 1.91357 0.00036 0.00713 -0.00494 0.00332 1.91689 A51 1.97224 0.00327 0.00740 0.00860 0.01757 1.98981 A52 1.95888 -0.00238 -0.01469 0.00299 -0.01044 1.94843 A53 1.91321 0.00148 0.01576 0.00646 0.02142 1.93463 A54 1.81371 -0.00150 -0.00513 -0.00593 -0.01459 1.79912 A55 1.91128 -0.00084 -0.00373 -0.00222 -0.00617 1.90511 A56 1.89089 -0.00030 -0.00089 -0.01145 -0.01142 1.87946 A57 2.16253 -0.00560 -0.00278 -0.00632 -0.00972 2.15282 A58 2.09180 0.01549 0.02681 0.00768 0.03381 2.12561 A59 2.02874 -0.00986 -0.02413 -0.00036 -0.02473 2.00401 A60 2.09813 0.00384 0.00579 -0.00070 0.00504 2.10317 A61 2.17242 0.00606 0.02082 -0.00075 0.02002 2.19244 A62 2.01263 -0.00989 -0.02661 0.00147 -0.02506 1.98757 A63 2.14860 0.00175 0.00293 -0.00149 0.00132 2.14993 A64 2.04068 -0.00614 -0.03035 0.00434 -0.02596 2.01472 A65 2.09389 0.00438 0.02745 -0.00284 0.02465 2.11854 A66 2.07879 0.00396 0.01086 -0.00097 0.00976 2.08855 A67 2.08526 -0.00315 -0.01368 0.00101 -0.01261 2.07265 A68 2.11911 -0.00081 0.00279 0.00002 0.00287 2.12198 D1 -0.95447 0.00423 0.01228 -0.02303 -0.01184 -0.96631 D2 0.97341 -0.00926 -0.06129 -0.00563 -0.06587 0.90754 D3 -3.13492 0.00061 -0.02022 -0.01428 -0.03447 3.11379 D4 2.84300 -0.00259 -0.02377 0.01354 -0.00845 2.83454 D5 0.88155 0.00661 0.03443 0.00325 0.03607 0.91762 D6 -1.31905 -0.00269 -0.00429 0.00168 -0.00277 -1.32183 D7 1.02266 0.00680 0.03366 -0.00079 0.03171 1.05437 D8 2.96116 -0.00716 -0.03457 0.00990 -0.02342 2.93774 D9 -1.10810 0.00106 0.00436 0.01104 0.01532 -1.09277 D10 3.11930 -0.00241 -0.01785 0.00934 -0.00716 3.11214 D11 1.16830 0.00253 0.02363 0.00032 0.02260 1.19090 D12 -1.04398 0.00128 0.00000 0.00679 0.00679 -1.03719 D13 -0.94713 0.00582 0.03408 -0.00084 0.03263 -0.91450 D14 0.96405 -0.00848 -0.02899 0.00570 -0.02285 0.94120 D15 -3.12035 0.00378 0.01152 0.00752 0.01922 -3.10113 D16 -3.06855 -0.00123 -0.00442 0.02163 0.01815 -3.05040 D17 1.30591 0.00919 0.04959 0.01746 0.06651 1.37242 D18 -0.84989 -0.00258 0.01587 0.01240 0.02787 -0.82202 D19 -3.08657 -0.00131 -0.01211 -0.02134 -0.03345 -3.12002 D20 1.10089 -0.00021 -0.01550 -0.01028 -0.02585 1.07504 D21 -0.98674 -0.00035 -0.01755 -0.00967 -0.02715 -1.01389 D22 1.29057 0.00193 0.06393 0.03200 0.09789 1.38846 D23 -2.99252 -0.00011 0.04579 0.03340 0.07732 -2.91521 D24 -0.87674 0.00119 0.06285 0.02699 0.08976 -0.78699 D25 -1.12225 -0.00212 -0.05363 -0.03653 -0.09163 -1.21388 D26 3.11682 -0.00078 -0.04199 -0.03681 -0.07753 3.03929 D27 1.01478 0.00015 -0.04224 -0.02872 -0.07076 0.94402 D28 -2.83232 0.00242 0.06260 0.06998 0.13302 -2.69930 D29 -0.57785 -0.00079 0.05722 0.04997 0.10823 -0.46962 D30 1.39548 0.00321 0.07261 0.06770 0.14054 1.53603 D31 2.83243 0.00024 -0.02628 0.00002 -0.02662 2.80581 D32 0.70323 0.00062 -0.01982 0.00250 -0.01822 0.68501 D33 -1.33820 0.00059 -0.01972 0.00235 -0.01763 -1.35583 D34 1.21025 0.00056 -0.02252 0.02665 0.00324 1.21349 D35 -0.92899 -0.00000 -0.03394 0.03689 0.00418 -0.92481 D36 -3.01436 0.00079 -0.01197 0.02671 0.01478 -2.99958 D37 -1.84237 0.00054 -0.00127 0.02589 0.02347 -1.81890 D38 2.30158 -0.00002 -0.01269 0.03613 0.02442 2.32599 D39 0.21620 0.00077 0.00928 0.02595 0.03502 0.25122 D40 -0.00818 0.00220 0.02161 0.05528 0.07627 0.06810 D41 -3.13312 0.00017 0.03362 -0.01476 0.01869 -3.11444 D42 3.04463 0.00192 0.00008 0.05630 0.05580 3.10043 D43 -0.08031 -0.00011 0.01209 -0.01374 -0.00179 -0.08210 D44 3.10356 -0.00020 -0.01777 0.00284 -0.01570 3.08786 D45 -0.03283 -0.00052 -0.02170 0.00003 -0.02204 -0.05487 D46 0.05044 0.00057 0.00426 0.00282 0.00692 0.05737 D47 -3.08595 0.00025 0.00033 0.00000 0.00058 -3.08537 D48 -3.05182 -0.00178 -0.00814 -0.04923 -0.05810 -3.10992 D49 0.07384 -0.00004 -0.01964 0.01765 -0.00194 0.07190 D50 0.06412 -0.00201 -0.01665 -0.04861 -0.06574 -0.00162 D51 -3.09340 -0.00027 -0.02816 0.01827 -0.00958 -3.10297 D52 3.10778 0.00008 0.00905 -0.00264 0.00657 3.11435 D53 -0.03030 -0.00020 0.01088 -0.00962 0.00131 -0.02899 D54 -0.00791 0.00034 0.01771 -0.00331 0.01437 0.00646 D55 3.13719 0.00006 0.01954 -0.01029 0.00912 -3.13687 D56 1.21547 0.00037 0.01777 0.03954 0.05782 1.27329 D57 -3.03512 0.00143 0.01630 0.03118 0.04702 -2.98809 D58 -0.90783 0.00081 0.01007 0.03907 0.04906 -0.85878 D59 -2.96479 -0.00097 0.01945 0.02192 0.04183 -2.92296 D60 -0.93220 0.00009 0.01798 0.01355 0.03104 -0.90116 D61 1.19509 -0.00054 0.01175 0.02144 0.03307 1.22816 D62 -0.89600 -0.00021 0.02912 0.02998 0.05967 -0.83633 D63 1.13659 0.00085 0.02765 0.02161 0.04888 1.18548 D64 -3.01931 0.00022 0.02142 0.02950 0.05091 -2.96839 D65 2.29738 -0.00059 -0.08973 -0.08001 -0.17040 2.12698 D66 0.20933 0.00132 -0.06874 -0.08062 -0.14995 0.05939 D67 -1.84531 0.00200 -0.07244 -0.07552 -0.14800 -1.99332 D68 -1.82744 -0.00158 -0.08785 -0.09561 -0.18385 -2.01129 D69 2.36770 0.00033 -0.06686 -0.09622 -0.16340 2.20430 D70 0.31305 0.00101 -0.07056 -0.09113 -0.16145 0.15160 D71 0.28505 -0.00364 -0.11650 -0.08934 -0.20584 0.07921 D72 -1.80299 -0.00174 -0.09551 -0.08994 -0.18539 -1.98838 D73 2.42555 -0.00105 -0.09921 -0.08485 -0.18344 2.24210 D74 -2.67158 0.00122 -0.00849 -0.05738 -0.06561 -2.73719 D75 -0.54369 -0.00085 -0.02565 -0.05282 -0.07831 -0.62200 D76 1.47349 -0.00234 -0.03101 -0.07001 -0.10128 1.37221 D77 1.51558 0.00318 0.00242 -0.05084 -0.04827 1.46730 D78 -2.63972 0.00111 -0.01473 -0.04628 -0.06097 -2.70069 D79 -0.62254 -0.00038 -0.02009 -0.06347 -0.08394 -0.70648 D80 -0.61435 0.00221 0.00151 -0.05897 -0.05756 -0.67191 D81 1.51354 0.00015 -0.01564 -0.05442 -0.07026 1.44328 D82 -2.75247 -0.00134 -0.02100 -0.07160 -0.09322 -2.84569 D83 0.24473 0.00200 0.07392 0.08323 0.15721 0.40193 D84 -1.89201 0.00031 0.07655 0.07494 0.15088 -1.74114 D85 2.35965 0.00214 0.08377 0.08546 0.16969 2.52933 D86 2.33488 0.00105 0.05297 0.08688 0.13927 2.47414 D87 0.19814 -0.00064 0.05560 0.07859 0.13294 0.33108 D88 -1.83339 0.00119 0.06282 0.08911 0.15175 -1.68164 D89 -1.86633 -0.00044 0.04759 0.08650 0.13351 -1.73281 D90 2.28012 -0.00213 0.05023 0.07821 0.12719 2.40730 D91 0.24859 -0.00030 0.05745 0.08873 0.14600 0.39459 D92 3.13877 -0.00031 0.00600 -0.00981 -0.00369 3.13509 D93 -0.01133 -0.00005 0.00142 -0.00222 -0.00081 -0.01214 D94 -0.00650 -0.00002 0.00407 -0.00250 0.00184 -0.00466 D95 3.12658 0.00024 -0.00051 0.00510 0.00472 3.13130 D96 -0.00485 -0.00007 -0.01151 0.00566 -0.00593 -0.01077 D97 -3.13775 -0.00033 -0.00682 -0.00209 -0.00882 3.13662 D98 3.13139 0.00023 -0.00779 0.00857 0.00063 3.13203 D99 -0.00151 -0.00003 -0.00310 0.00082 -0.00225 -0.00377 Item Value Threshold Converged? Maximum Force 0.051736 0.002500 NO RMS Force 0.010485 0.001667 NO Maximum Displacement 0.762587 0.010000 NO RMS Displacement 0.187196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.932877 0.000000 3 O 1.593434 1.589165 0.000000 4 O 1.566903 3.321420 2.478185 0.000000 5 O 1.573175 3.357795 2.525889 2.449325 0.000000 6 O 4.044247 1.571568 2.458230 4.591323 4.672964 7 O 3.392578 1.575180 2.454519 3.020244 4.033422 8 O 7.111084 8.124232 7.876483 5.574316 7.532593 9 O 5.712644 7.597597 6.874862 4.419946 6.150694 10 O 4.391991 4.987069 4.966488 2.944459 4.552528 11 O 1.469576 4.084487 2.518980 2.592814 2.581377 12 O 3.572905 1.467961 2.599723 4.049600 3.313345 13 O 6.482506 7.278200 7.312078 5.346330 5.966580 14 O 9.577103 8.979211 9.760531 8.558741 8.974945 15 N 6.598858 6.697604 7.030373 5.238238 6.483812 16 N 7.855753 7.848330 8.316682 6.755931 7.285979 17 C 2.629875 4.591847 3.830827 1.418618 2.963657 18 C 5.786510 6.256427 6.332835 4.294282 5.948286 19 C 3.909679 5.257156 4.800055 2.401403 4.329838 20 C 6.291395 7.344827 7.130675 4.800864 6.475126 21 C 5.173056 6.753048 6.244554 3.786287 5.395102 22 C 6.832695 7.153512 7.425234 5.625606 6.410932 23 C 8.591895 8.135985 8.826624 7.485059 8.104464 24 C 7.374535 6.944745 7.538397 6.051094 7.321020 25 C 8.312902 7.647490 8.401417 7.103636 8.077537 26 H 2.168682 3.538646 2.768509 3.330792 0.957743 27 H 4.168585 2.164579 2.625572 4.638293 5.078306 28 H 4.281024 2.135526 3.328889 3.827945 4.738908 29 H 7.935601 8.749370 8.629969 6.387217 8.290439 30 H 5.294373 7.483570 6.588677 4.189063 5.732631 31 H 8.245323 8.378259 8.794263 7.250708 7.512039 32 H 2.910233 5.339431 4.314775 2.058426 3.368960 33 H 2.897583 4.736598 4.118410 2.066602 2.611704 34 H 6.168360 6.380484 6.532861 4.638593 6.550965 35 H 4.107657 5.321645 4.824886 2.582286 4.875765 36 H 7.002115 8.085905 7.908062 5.586701 6.978896 37 H 5.240639 6.963237 6.437016 4.037598 5.156107 38 H 7.387484 6.807283 7.424638 6.019747 7.549264 39 H 9.028222 8.070370 8.961722 7.846393 8.848791 6 7 8 9 10 6 O 0.000000 7 O 2.523306 0.000000 8 O 9.318938 6.910663 0.000000 9 O 8.841654 6.772225 2.623945 0.000000 10 O 6.365865 3.967291 3.430674 3.599342 0.000000 11 O 4.848978 4.608447 7.765729 6.003158 5.495412 12 O 2.519857 2.587302 8.686889 8.198249 5.327772 13 O 8.797448 6.560630 4.234800 4.551751 3.025995 14 O 10.237958 8.159693 7.262528 8.664371 6.051540 15 N 8.040562 5.582178 3.510470 4.846847 2.332972 16 N 9.265215 7.032919 5.450640 6.513427 4.187263 17 C 5.956689 4.168196 4.676387 3.259688 2.405920 18 C 7.565569 5.077741 2.458697 3.604399 1.420854 19 C 6.576203 4.385400 3.233186 2.482201 1.426534 20 C 8.675742 6.267377 1.417455 2.449465 2.413911 21 C 8.107205 5.904712 2.440553 1.413170 2.344694 22 C 8.606308 6.279478 4.259698 5.155124 2.966663 23 C 9.429647 7.224015 6.094630 7.503157 4.877135 24 C 8.143370 5.715531 4.336090 6.022974 3.286648 25 C 8.825283 6.533352 5.541553 7.224003 4.435659 26 H 4.681745 4.523043 8.487400 7.073012 5.462218 27 H 0.958290 2.723463 9.238677 8.744584 6.521316 28 H 2.872851 0.957762 7.108502 7.284589 4.185702 29 H 9.938762 7.473530 0.970524 3.530755 3.983517 30 H 8.715093 6.835591 3.587116 0.970826 4.001017 31 H 9.836207 7.704828 6.115279 6.947158 4.864490 32 H 6.599640 5.032484 4.930998 2.962984 3.339963 33 H 6.219558 4.494652 5.117197 3.790437 2.568520 34 H 7.535439 5.024788 2.390765 3.997953 2.067503 35 H 6.458546 4.301399 3.168165 2.603399 2.089679 36 H 9.483401 7.081119 2.069919 3.026517 3.124447 37 H 8.408604 6.299112 3.286797 2.076029 2.739291 38 H 7.870540 5.431433 4.235180 6.080753 3.414612 39 H 9.119265 6.917740 6.299820 8.126579 5.280297 11 12 13 14 15 11 O 0.000000 12 O 4.827961 0.000000 13 O 7.539972 7.090623 0.000000 14 O 10.934913 8.434004 4.538617 0.000000 15 N 7.780281 6.743541 2.304787 4.040740 0.000000 16 N 9.112596 7.460158 2.268819 2.271392 2.334848 17 C 3.387094 5.078065 4.325591 8.079067 4.615019 18 C 6.821169 6.580727 2.777204 5.489152 1.449702 19 C 4.704271 5.811263 3.726250 7.359347 3.528812 20 C 7.081883 7.726106 2.886498 6.376490 2.566620 21 C 5.790033 7.191064 3.264135 7.356406 3.575777 22 C 8.011993 6.963219 1.220383 3.567757 1.396207 23 C 9.922126 7.734496 3.579143 1.222206 2.820598 24 C 8.631330 6.973182 3.540890 3.557752 1.380644 25 C 9.639647 7.457002 4.049142 2.373096 2.400869 26 H 2.895083 3.283491 6.739639 9.546324 7.313562 27 H 4.780023 3.372146 9.149446 10.756499 8.294078 28 H 5.545659 2.770075 6.621790 7.666221 5.429981 29 H 8.663159 9.248736 4.387439 6.901845 3.473606 30 H 5.403310 8.086994 4.979930 9.263563 5.512376 31 H 9.472356 7.867317 2.451002 2.470502 3.231408 32 H 3.171361 5.901774 4.981327 9.008590 5.472553 33 H 3.799650 4.898934 3.763891 7.558122 4.476559 34 H 7.165596 6.872072 3.834864 5.928244 2.066997 35 H 4.748189 6.119717 4.685654 8.038004 4.087168 36 H 7.813676 8.309971 2.383591 5.955125 2.642170 37 H 5.875801 7.205537 2.735819 7.158276 3.760599 38 H 8.601998 7.026133 4.378434 4.471421 2.079908 39 H 10.377738 7.884766 5.118059 2.670032 3.371784 16 17 18 19 20 16 N 0.000000 17 C 6.061172 0.000000 18 C 3.671119 3.618516 0.000000 19 C 5.351477 1.515481 2.292149 0.000000 20 C 4.362457 3.770869 1.561390 2.420828 0.000000 21 C 5.196186 2.556267 2.425642 1.545143 1.546378 22 C 1.374917 4.823928 2.449320 4.027267 3.063066 23 C 1.392166 6.979879 4.268979 6.181683 5.201198 24 C 2.676391 5.674552 2.456865 4.580603 3.712480 25 C 2.376572 6.749481 3.714379 5.783609 4.867423 26 H 7.960822 3.913338 6.856129 5.287092 7.413418 27 H 9.713354 6.042803 7.681355 6.596343 8.724532 28 H 6.778444 4.833963 5.131402 4.862019 6.471389 29 H 5.270313 5.512788 2.762312 4.047886 1.939513 30 H 7.063871 3.019183 4.290640 2.716731 3.278227 31 H 1.003789 6.479424 4.460256 5.922592 4.959805 32 H 6.908267 1.098106 4.377311 2.144071 4.178666 33 H 5.523660 1.094978 3.775956 2.146936 3.980013 34 H 4.399775 4.193991 1.099187 2.779019 2.141580 35 H 6.146520 2.154821 2.705654 1.100761 2.832366 36 H 3.895104 4.445061 2.212205 3.279255 1.092102 37 H 4.909393 2.662637 2.950316 2.170102 2.152056 38 H 3.746398 5.797156 2.591621 4.611623 3.898716 39 H 3.352894 7.617270 4.571384 6.637727 5.770334 21 22 23 24 25 21 C 0.000000 22 C 3.825101 0.000000 23 C 6.196945 2.484959 0.000000 24 C 4.821801 2.410739 2.414490 0.000000 25 C 5.975870 2.829048 1.443313 1.348886 0.000000 26 H 6.335446 7.179424 8.749193 8.100916 8.777027 27 H 8.135864 8.966311 9.885410 8.403128 9.185214 28 H 6.321365 6.174880 6.794335 5.344165 6.037022 29 H 3.261273 4.240988 5.785456 4.110426 5.208691 30 H 1.939915 5.706519 8.120336 6.729572 7.910415 31 H 5.654192 2.019832 2.051068 3.680109 3.287941 32 H 2.729182 5.628929 7.905164 6.599342 7.707676 33 H 2.862722 4.383978 6.536629 5.597962 6.518938 34 H 3.086983 3.339950 4.718281 2.501080 3.848210 35 H 2.167765 4.841277 6.833749 4.941794 6.231911 36 H 2.174798 2.705646 4.861050 3.843852 4.787095 37 H 1.098903 3.598105 6.075604 5.113184 6.110552 38 H 5.006952 3.347999 3.402455 1.071803 2.115191 39 H 6.916164 3.898057 2.170467 2.114982 1.069169 26 27 28 29 30 26 H 0.000000 27 H 5.167277 0.000000 28 H 5.194356 3.170730 0.000000 29 H 9.237741 9.884635 7.563676 0.000000 30 H 6.613133 8.614928 7.446540 4.498561 0.000000 31 H 8.127860 10.335416 7.489879 5.956112 7.425465 32 H 4.243807 6.597608 5.775726 5.839333 2.422900 33 H 3.522067 6.463339 5.068982 5.866092 3.553843 34 H 7.458043 7.551063 5.011630 2.594469 4.749981 35 H 5.814856 6.324538 4.811534 4.025781 2.889204 36 H 7.884711 9.604189 7.235720 2.217133 3.795553 37 H 6.047455 8.539221 6.715963 3.971458 2.277815 38 H 8.347662 8.030841 5.029487 4.019635 6.817825 39 H 9.516391 9.471402 6.305189 5.903215 8.835551 31 32 33 34 35 31 H 0.000000 32 H 7.266621 0.000000 33 H 5.809861 1.787377 0.000000 34 H 5.282512 4.919526 4.558433 0.000000 35 H 6.808097 2.548085 3.055249 2.758542 0.000000 36 H 4.350940 4.822533 4.423330 2.935973 3.857005 37 H 5.186270 2.801846 2.556361 3.838055 3.057176 38 H 4.749744 6.704516 5.910979 2.170263 4.732121 39 H 4.187133 8.598624 7.438786 4.510917 6.982308 36 37 38 39 36 H 0.000000 37 H 2.287197 0.000000 38 H 4.264031 5.501808 0.000000 39 H 5.747646 7.121064 2.466967 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.376581 0.815840 0.704896 2 15 0 3.513620 -1.854082 -0.501133 3 8 0 4.007409 -0.392285 -0.120647 4 8 0 2.005597 1.064533 -0.011861 5 8 0 2.933890 0.206367 2.085999 6 8 0 4.707994 -2.389456 -1.371001 7 8 0 2.333802 -1.544343 -1.497770 8 8 0 -2.967425 2.881463 -1.755655 9 8 0 -1.179874 4.116482 -0.284440 10 8 0 -0.863948 0.532994 -0.403027 11 8 0 4.316246 1.943904 0.769351 12 8 0 3.204418 -2.751865 0.618370 13 8 0 -3.015936 0.467336 1.723305 14 8 0 -5.191038 -3.452703 1.015302 15 7 0 -3.016315 -0.366774 -0.425254 16 7 0 -4.112935 -1.475666 1.312359 17 6 0 0.938179 1.792247 0.574250 18 6 0 -2.178065 0.710627 -0.913292 19 6 0 -0.245942 1.818316 -0.371192 20 6 0 -2.632633 2.166376 -0.578479 21 6 0 -1.374451 2.767736 0.089825 22 6 0 -3.342858 -0.402106 0.931770 23 6 0 -4.526907 -2.549353 0.528808 24 6 0 -3.375100 -1.406802 -1.259397 25 6 0 -4.101435 -2.466318 -0.847866 26 1 0 3.633114 -0.180075 2.614222 27 1 0 4.975763 -1.824113 -2.096954 28 1 0 1.863408 -2.333292 -1.769056 29 1 0 -3.860933 2.604426 -2.014133 30 1 0 -0.436164 4.459251 0.237007 31 1 0 -4.381404 -1.490621 2.279464 32 1 0 1.268714 2.821441 0.767492 33 1 0 0.643122 1.325703 1.519900 34 1 0 -2.159383 0.645859 -2.010409 35 1 0 0.084476 2.120075 -1.376897 36 1 0 -3.467361 2.177658 0.125644 37 1 0 -1.499190 2.677935 1.177926 38 1 0 -3.037395 -1.321416 -2.273017 39 1 0 -4.368838 -3.255881 -1.517349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2524830 0.1086112 0.0869457 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2833.1969781295 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.41701149 A.U. after 13 cycles Convg = 0.6063D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027404798 RMS 0.005203652 Step number 5 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00276 0.00888 0.01301 0.01336 Eigenvalues --- 0.01344 0.02021 0.02462 0.02507 0.02584 Eigenvalues --- 0.02656 0.02666 0.02723 0.02746 0.02809 Eigenvalues --- 0.02855 0.03020 0.03675 0.04252 0.04957 Eigenvalues --- 0.05084 0.05168 0.05206 0.05273 0.05283 Eigenvalues --- 0.05332 0.05428 0.05455 0.05521 0.05578 Eigenvalues --- 0.05850 0.05876 0.06050 0.06211 0.07828 Eigenvalues --- 0.08505 0.10138 0.11648 0.13210 0.13888 Eigenvalues --- 0.14009 0.14139 0.14747 0.14838 0.15253 Eigenvalues --- 0.15522 0.15816 0.15986 0.15995 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16848 Eigenvalues --- 0.17465 0.19624 0.19701 0.21539 0.21652 Eigenvalues --- 0.22030 0.22070 0.22164 0.22346 0.23433 Eigenvalues --- 0.24529 0.24673 0.24969 0.25010 0.25139 Eigenvalues --- 0.25554 0.26019 0.27047 0.27583 0.27997 Eigenvalues --- 0.33616 0.33928 0.34228 0.34295 0.34300 Eigenvalues --- 0.34639 0.37981 0.38209 0.40912 0.41505 Eigenvalues --- 0.41542 0.48542 0.49032 0.49461 0.50497 Eigenvalues --- 0.51188 0.51357 0.52953 0.55302 0.56101 Eigenvalues --- 0.60989 0.61760 0.63080 0.68059 0.77075 Eigenvalues --- 0.77179 0.80753 0.91934 0.93841 0.93893 Eigenvalues --- 0.95415 0.96085 0.98361 0.99896 0.99975 Eigenvalues --- 1.027531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.523 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.98275 -0.98275 Cosine: 0.523 > 0.500 Length: 1.912 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.17292415 RMS(Int)= 0.00890279 Iteration 2 RMS(Cart)= 0.01606455 RMS(Int)= 0.00141386 Iteration 3 RMS(Cart)= 0.00018037 RMS(Int)= 0.00140913 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00140913 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01115 0.02642 0.03433 0.00879 0.04312 3.05427 R2 2.96102 0.02000 0.02848 0.00682 0.03530 2.99632 R3 2.97287 0.02632 0.03439 0.00956 0.04395 3.01682 R4 2.77710 0.00533 0.00178 0.00122 0.00300 2.78010 R5 3.00309 0.02517 0.03369 0.00828 0.04197 3.04506 R6 2.96983 0.02682 0.03292 0.00882 0.04174 3.01157 R7 2.97666 0.02740 0.03518 0.00984 0.04502 3.02168 R8 2.77404 0.00461 0.00214 0.00086 0.00300 2.77705 R9 2.68080 0.01255 0.02374 0.00827 0.03201 2.71281 R10 1.80987 0.01268 0.01716 0.00253 0.01969 1.82956 R11 1.81091 0.01318 0.01666 0.00294 0.01960 1.83051 R12 1.80991 0.01304 0.01756 0.00308 0.02064 1.83055 R13 2.67860 -0.00008 -0.00408 0.00090 -0.00318 2.67542 R14 1.83402 -0.00126 -0.00217 -0.00067 -0.00284 1.83118 R15 2.67050 -0.00058 -0.00544 -0.00013 -0.00557 2.66493 R16 1.83459 -0.00123 -0.00218 -0.00034 -0.00252 1.83208 R17 2.68503 -0.00123 -0.00720 0.00215 -0.00487 2.68015 R18 2.69576 0.00065 -0.00102 0.00524 0.00659 2.70235 R19 2.30619 0.00197 -0.00354 0.00166 -0.00188 2.30431 R20 2.30963 0.00041 -0.00500 -0.00039 -0.00539 2.30424 R21 2.73954 0.00423 0.00701 0.00928 0.01629 2.75583 R22 2.63845 0.00689 0.01246 0.00343 0.01597 2.65442 R23 2.60904 0.00393 0.00678 -0.00113 0.00564 2.61468 R24 2.59822 0.00734 0.01236 -0.00063 0.01183 2.61004 R25 2.63081 0.01252 0.02149 0.00446 0.02597 2.65679 R26 1.89689 0.00921 0.01462 0.00155 0.01616 1.91305 R27 2.86384 -0.00165 -0.00701 0.00006 -0.00696 2.85689 R28 2.07512 0.00019 -0.00008 -0.00011 -0.00019 2.07493 R29 2.06921 -0.00003 -0.00029 -0.00106 -0.00135 2.06786 R30 2.95060 0.00119 0.00541 0.00435 0.00756 2.95816 R31 2.07716 -0.00041 -0.00052 -0.00105 -0.00157 2.07559 R32 2.91990 -0.00012 -0.00038 -0.00248 -0.00172 2.91818 R33 2.08014 -0.00003 0.00017 -0.00102 -0.00084 2.07929 R34 2.92223 -0.00146 -0.00130 -0.00560 -0.00817 2.91406 R35 2.06377 -0.00014 0.00128 -0.00183 -0.00055 2.06323 R36 2.07663 -0.00047 0.00066 -0.00258 -0.00192 2.07470 R37 2.72747 0.00944 0.02009 0.00077 0.02077 2.74823 R38 2.54903 0.00141 -0.00224 0.00129 -0.00105 2.54797 R39 2.02541 0.00935 0.01733 0.00198 0.01930 2.04472 R40 2.02044 0.00890 0.01707 0.00165 0.01872 2.03916 A1 1.80260 -0.00334 -0.02044 0.00283 -0.01815 1.78445 A2 1.84679 -0.00079 -0.01264 0.00213 -0.01118 1.83561 A3 1.93005 0.00029 0.00519 -0.00297 0.00242 1.93247 A4 1.78939 -0.00327 -0.01910 0.00112 -0.01861 1.77078 A5 2.04620 0.00250 0.01999 -0.00178 0.01828 2.06448 A6 2.02507 0.00352 0.02010 -0.00043 0.01970 2.04478 A7 1.78210 -0.00274 -0.01770 -0.00215 -0.02024 1.76186 A8 1.77557 -0.00425 -0.02401 0.00271 -0.02164 1.75393 A9 2.03245 0.00097 0.01071 0.00097 0.01190 2.04435 A10 1.86086 0.00032 -0.00447 -0.00078 -0.00602 1.85484 A11 1.95395 0.00247 0.01223 0.00206 0.01421 1.96817 A12 2.03199 0.00220 0.01683 -0.00286 0.01393 2.04592 A13 2.34403 0.00477 0.01222 -0.00121 0.01101 2.35504 A14 2.15409 -0.00311 -0.02477 -0.00766 -0.03243 2.12166 A15 2.02091 -0.00120 -0.02005 -0.00671 -0.02677 1.99414 A16 2.01605 -0.00054 -0.02595 -0.00600 -0.03194 1.98411 A17 1.96612 -0.00120 -0.02919 0.00159 -0.02760 1.93851 A18 1.86986 0.00130 0.00743 0.00260 0.01003 1.87989 A19 1.87570 0.00090 0.00797 -0.00107 0.00689 1.88259 A20 1.87135 -0.00024 0.00485 0.01658 0.01486 1.88621 A21 2.07287 -0.00016 -0.01604 0.01608 -0.00016 2.07271 A22 2.10216 -0.00197 0.00605 -0.01255 -0.00675 2.09540 A23 2.10293 0.00210 0.00886 -0.00498 0.00383 2.10677 A24 2.23058 0.00279 0.01538 -0.00012 0.01544 2.24602 A25 2.01321 -0.00150 -0.00971 0.00273 -0.00708 2.00613 A26 2.03895 -0.00129 -0.00579 -0.00259 -0.00847 2.03048 A27 1.91664 -0.00076 -0.00771 0.00010 -0.00762 1.90902 A28 1.90393 0.00009 -0.00583 0.00314 -0.00269 1.90123 A29 1.91878 0.00027 -0.00097 -0.00235 -0.00328 1.91549 A30 1.90588 -0.00001 0.00294 0.00039 0.00324 1.90913 A31 1.91300 0.00037 0.00765 -0.00279 0.00481 1.91781 A32 1.90548 0.00005 0.00409 0.00156 0.00556 1.91104 A33 1.89755 -0.00001 -0.00468 0.00357 0.00186 1.89941 A34 1.88474 -0.00011 0.01131 0.00036 0.00441 1.88915 A35 1.91279 0.00042 0.01166 -0.00443 0.00864 1.92143 A36 2.04023 0.00062 -0.01609 0.02006 0.00695 2.04718 A37 1.87764 -0.00148 -0.00722 -0.01291 -0.02139 1.85625 A38 1.84826 0.00059 0.00736 -0.00817 -0.00022 1.84804 A39 1.91444 -0.00070 -0.00839 0.00179 -0.00561 1.90883 A40 1.81716 0.00057 -0.00083 -0.00409 -0.00749 1.80967 A41 1.93548 -0.00006 0.00564 0.00024 0.00637 1.94185 A42 1.97697 0.00034 -0.00034 0.00320 0.00477 1.98174 A43 1.91788 0.00027 0.00598 -0.00427 0.00121 1.91910 A44 1.90011 -0.00043 -0.00221 0.00325 0.00062 1.90073 A45 1.94017 -0.00041 -0.00441 -0.00948 -0.01217 1.92800 A46 1.93361 -0.00117 -0.00662 -0.01279 -0.01699 1.91661 A47 1.92806 0.00148 0.01417 0.00414 0.01663 1.94468 A48 1.79094 0.00043 -0.00514 0.00045 -0.01377 1.77717 A49 1.95024 -0.00053 -0.00156 0.00678 0.00823 1.95847 A50 1.91689 0.00007 0.00208 0.01055 0.01531 1.93221 A51 1.98981 0.00095 0.01103 0.00053 0.01421 2.00402 A52 1.94843 -0.00070 -0.00656 0.00187 -0.00213 1.94631 A53 1.93463 0.00096 0.01344 0.00692 0.01899 1.95362 A54 1.79912 -0.00028 -0.00916 -0.00567 -0.02131 1.77782 A55 1.90511 -0.00034 -0.00387 -0.00023 -0.00396 1.90115 A56 1.87946 -0.00079 -0.00717 -0.00463 -0.01052 1.86895 A57 2.15282 -0.00103 -0.00610 0.00817 0.00118 2.15400 A58 2.12561 0.00457 0.02122 -0.00924 0.01111 2.13672 A59 2.00401 -0.00350 -0.01552 0.00439 -0.01163 1.99239 A60 2.10317 0.00145 0.00316 -0.00127 0.00189 2.10506 A61 2.19244 0.00305 0.01257 0.00299 0.01556 2.20800 A62 1.98757 -0.00449 -0.01573 -0.00171 -0.01745 1.97013 A63 2.14993 0.00152 0.00083 0.00445 0.00524 2.15517 A64 2.01472 -0.00278 -0.01630 -0.00119 -0.01747 1.99724 A65 2.11854 0.00126 0.01547 -0.00326 0.01222 2.13076 A66 2.08855 0.00161 0.00613 -0.00004 0.00595 2.09450 A67 2.07265 -0.00127 -0.00792 -0.00008 -0.00796 2.06469 A68 2.12198 -0.00034 0.00180 0.00006 0.00190 2.12388 D1 -0.96631 0.00081 -0.00743 -0.01718 -0.02495 -0.99126 D2 0.90754 -0.00426 -0.04134 -0.01419 -0.05518 0.85237 D3 3.11379 -0.00024 -0.02164 -0.01515 -0.03681 3.07698 D4 2.83454 0.00007 -0.00531 0.01805 0.01334 2.84788 D5 0.91762 0.00307 0.02264 0.01447 0.03664 0.95426 D6 -1.32183 -0.00058 -0.00174 0.01533 0.01347 -1.30835 D7 1.05437 0.00282 0.01990 0.00553 0.02506 1.07943 D8 2.93774 -0.00228 -0.01470 0.00972 -0.00462 2.93312 D9 -1.09277 0.00074 0.00962 0.00802 0.01765 -1.07512 D10 3.11214 -0.00063 -0.00450 0.00685 0.00290 3.11504 D11 1.19090 0.00115 0.01418 0.00750 0.02115 1.21205 D12 -1.03719 0.00103 0.00426 0.00843 0.01268 -1.02451 D13 -0.91450 0.00246 0.02048 0.00453 0.02476 -0.88974 D14 0.94120 -0.00310 -0.01434 0.00643 -0.00777 0.93342 D15 -3.10113 0.00171 0.01207 0.00362 0.01579 -3.08533 D16 -3.05040 0.00029 0.01139 0.01793 0.02964 -3.02076 D17 1.37242 0.00476 0.04175 0.01949 0.06109 1.43350 D18 -0.82202 -0.00040 0.01749 0.01946 0.03679 -0.78523 D19 -3.12002 -0.00055 -0.02099 -0.00346 -0.02443 3.13873 D20 1.07504 -0.00014 -0.01623 -0.00592 -0.02220 1.05284 D21 -1.01389 -0.00041 -0.01704 -0.00834 -0.02536 -1.03925 D22 1.38846 0.00088 0.06144 0.03528 0.10056 1.48902 D23 -2.91521 0.00048 0.04853 0.02283 0.06756 -2.84764 D24 -0.78699 0.00079 0.05634 0.03034 0.08664 -0.70035 D25 -1.21388 -0.00123 -0.05752 -0.04637 -0.10641 -1.32029 D26 3.03929 -0.00102 -0.04866 -0.04076 -0.08701 2.95229 D27 0.94402 -0.00021 -0.04441 -0.04083 -0.08514 0.85889 D28 -2.69930 -0.00018 0.08350 0.06144 0.14543 -2.55387 D29 -0.46962 0.00051 0.06794 0.08921 0.15847 -0.31115 D30 1.53603 0.00137 0.08822 0.07741 0.16522 1.70125 D31 2.80581 -0.00003 -0.01671 -0.03010 -0.04778 2.75803 D32 0.68501 -0.00040 -0.01143 -0.03245 -0.04629 0.63872 D33 -1.35583 -0.00019 -0.01107 -0.03410 -0.04586 -1.40169 D34 1.21349 -0.00007 0.00203 -0.03101 -0.03139 1.18210 D35 -0.92481 -0.00036 0.00262 -0.04896 -0.04396 -0.96877 D36 -2.99958 -0.00041 0.00928 -0.04155 -0.03202 -3.03159 D37 -1.81890 0.00018 0.01473 -0.01564 -0.00346 -1.82236 D38 2.32599 -0.00011 0.01533 -0.03359 -0.01603 2.30996 D39 0.25122 -0.00016 0.02198 -0.02617 -0.00409 0.24714 D40 0.06810 -0.00013 0.04788 -0.04759 0.00002 0.06812 D41 -3.11444 0.00107 0.01173 0.04288 0.05456 -3.05987 D42 3.10043 -0.00065 0.03502 -0.06346 -0.02878 3.07165 D43 -0.08210 0.00056 -0.00112 0.02701 0.02576 -0.05634 D44 3.08786 -0.00035 -0.00985 -0.01969 -0.02989 3.05797 D45 -0.05487 -0.00046 -0.01384 -0.01890 -0.03288 -0.08775 D46 0.05737 0.00005 0.00434 -0.00536 -0.00114 0.05623 D47 -3.08537 -0.00005 0.00036 -0.00457 -0.00413 -3.08950 D48 -3.10992 0.00032 -0.03647 0.05435 0.01751 -3.09242 D49 0.07190 -0.00072 -0.00122 -0.03501 -0.03618 0.03573 D50 -0.00162 0.00024 -0.04126 0.05491 0.01339 0.01178 D51 -3.10297 -0.00080 -0.00601 -0.03445 -0.04029 3.13992 D52 3.11435 0.00025 0.00412 0.01043 0.01466 3.12900 D53 -0.02899 0.00028 0.00082 0.01866 0.01952 -0.00947 D54 0.00646 0.00034 0.00902 0.00978 0.01879 0.02525 D55 -3.13687 0.00037 0.00572 0.01801 0.02365 -3.11322 D56 1.27329 -0.00005 0.03629 -0.01510 0.02191 1.29520 D57 -2.98809 0.00041 0.02952 -0.01709 0.01181 -2.97628 D58 -0.85878 0.00029 0.03079 -0.01380 0.01685 -0.84192 D59 -2.92296 -0.00041 0.02626 -0.01096 0.01600 -2.90696 D60 -0.90116 0.00006 0.01948 -0.01295 0.00590 -0.89526 D61 1.22816 -0.00006 0.02076 -0.00965 0.01094 1.23910 D62 -0.83633 -0.00014 0.03746 -0.01049 0.02774 -0.80859 D63 1.18548 0.00033 0.03068 -0.01248 0.01764 1.20312 D64 -2.96839 0.00021 0.03196 -0.00919 0.02268 -2.94572 D65 2.12698 -0.00136 -0.10696 -0.12673 -0.23456 1.89243 D66 0.05939 -0.00004 -0.09412 -0.10764 -0.20204 -0.14265 D67 -1.99332 -0.00013 -0.09290 -0.12338 -0.21589 -2.20921 D68 -2.01129 -0.00103 -0.11540 -0.10736 -0.22339 -2.23467 D69 2.20430 0.00029 -0.10256 -0.08826 -0.19087 2.01344 D70 0.15160 0.00021 -0.10134 -0.10400 -0.20472 -0.05312 D71 0.07921 -0.00209 -0.12920 -0.11758 -0.24666 -0.16744 D72 -1.98838 -0.00078 -0.11637 -0.09849 -0.21414 -2.20252 D73 2.24210 -0.00086 -0.11515 -0.11423 -0.22799 2.01411 D74 -2.73719 0.00091 -0.04118 -0.03341 -0.07372 -2.81091 D75 -0.62200 0.00039 -0.04916 -0.03459 -0.08288 -0.70489 D76 1.37221 -0.00078 -0.06357 -0.04271 -0.10638 1.26583 D77 1.46730 0.00121 -0.03030 -0.03468 -0.06471 1.40260 D78 -2.70069 0.00069 -0.03827 -0.03586 -0.07387 -2.77456 D79 -0.70648 -0.00047 -0.05269 -0.04398 -0.09737 -0.80384 D80 -0.67191 0.00095 -0.03613 -0.03375 -0.06999 -0.74190 D81 1.44328 0.00042 -0.04410 -0.03493 -0.07915 1.36413 D82 -2.84569 -0.00074 -0.05852 -0.04305 -0.10265 -2.94834 D83 0.40193 0.00117 0.09868 0.09906 0.19791 0.59984 D84 -1.74114 0.00057 0.09470 0.10095 0.19512 -1.54602 D85 2.52933 0.00140 0.10651 0.10573 0.21316 2.74249 D86 2.47414 0.00039 0.08742 0.08234 0.16902 2.64317 D87 0.33108 -0.00021 0.08344 0.08423 0.16623 0.49731 D88 -1.68164 0.00062 0.09525 0.08901 0.18427 -1.49736 D89 -1.73281 0.00003 0.08380 0.09523 0.17802 -1.55479 D90 2.40730 -0.00057 0.07983 0.09712 0.17523 2.58254 D91 0.39459 0.00026 0.09164 0.10190 0.19328 0.58786 D92 3.13509 0.00015 -0.00231 0.01520 0.01297 -3.13513 D93 -0.01214 0.00003 -0.00051 0.00293 0.00244 -0.00970 D94 -0.00466 0.00012 0.00116 0.00649 0.00779 0.00313 D95 3.13130 -0.00000 0.00296 -0.00579 -0.00274 3.12856 D96 -0.01077 -0.00026 -0.00372 -0.01256 -0.01631 -0.02709 D97 3.13662 -0.00013 -0.00553 0.00007 -0.00539 3.13123 D98 3.13203 -0.00015 0.00040 -0.01340 -0.01309 3.11894 D99 -0.00377 -0.00002 -0.00141 -0.00077 -0.00216 -0.00593 Item Value Threshold Converged? Maximum Force 0.027405 0.002500 NO RMS Force 0.005204 0.001667 NO Maximum Displacement 0.909400 0.010000 NO RMS Displacement 0.178964 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.981225 0.000000 3 O 1.616253 1.611375 0.000000 4 O 1.585584 3.364195 2.492613 0.000000 5 O 1.596433 3.379985 2.551770 2.463408 0.000000 6 O 4.083255 1.593655 2.472166 4.625457 4.713386 7 O 3.432869 1.599003 2.468158 3.043233 4.046343 8 O 6.917787 7.976342 7.668824 5.364077 7.389722 9 O 5.684744 7.664450 6.881786 4.415737 6.114795 10 O 4.420453 5.087424 5.019201 2.953466 4.544630 11 O 1.471165 4.129449 2.541517 2.624718 2.618565 12 O 3.630756 1.469549 2.629819 4.109184 3.344315 13 O 6.338262 7.367262 7.270479 5.215229 5.789618 14 O 9.490425 9.146385 9.806572 8.497697 8.733022 15 N 6.609310 6.867624 7.118080 5.242512 6.406502 16 N 7.743906 7.983182 8.324984 6.664164 7.064817 17 C 2.637753 4.653907 3.856217 1.435557 2.962337 18 C 5.816359 6.369908 6.395752 4.310221 5.927451 19 C 3.920420 5.334605 4.830549 2.405535 4.325782 20 C 6.294705 7.422743 7.149292 4.787019 6.491859 21 C 5.180169 6.832100 6.273871 3.795544 5.395074 22 C 6.757450 7.301683 7.454550 5.557231 6.260456 23 C 8.538028 8.314361 8.893147 7.447570 7.908588 24 C 7.423254 7.145782 7.670433 6.091814 7.241561 25 C 8.327462 7.852633 8.520707 7.117543 7.944335 26 H 2.180791 3.547859 2.784949 3.348158 0.968161 27 H 4.160947 2.172118 2.600160 4.620218 5.082974 28 H 4.320467 2.146811 3.345400 3.852856 4.735116 29 H 7.800147 8.677897 8.486371 6.232185 8.215686 30 H 5.326673 7.608602 6.665832 4.261882 5.724608 31 H 8.070002 8.475116 8.749072 7.111945 7.230854 32 H 2.896221 5.385794 4.322645 2.071060 3.363593 33 H 2.901730 4.787070 4.138530 2.078433 2.597552 34 H 6.260449 6.492199 6.634373 4.716776 6.564587 35 H 4.111572 5.386220 4.843056 2.573877 4.870383 36 H 7.113471 8.284108 8.038060 5.669106 7.131785 37 H 5.285695 7.040955 6.490286 4.077335 5.183867 38 H 7.485216 7.014822 7.589387 6.099404 7.514853 39 H 9.076072 8.296901 9.114548 7.890041 8.731119 6 7 8 9 10 6 O 0.000000 7 O 2.554367 0.000000 8 O 9.137475 6.736160 0.000000 9 O 8.900081 6.849672 2.656651 0.000000 10 O 6.477660 4.062034 3.312875 3.613369 0.000000 11 O 4.875953 4.653485 7.560020 5.962431 5.522899 12 O 2.551855 2.620345 8.611078 8.281380 5.448862 13 O 8.915242 6.682988 4.353324 4.283531 3.009832 14 O 10.523932 8.407776 7.482435 8.536570 6.046836 15 N 8.264062 5.786771 3.606318 4.796045 2.339494 16 N 9.477369 7.229810 5.634508 6.334466 4.170754 17 C 6.013644 4.221696 4.528381 3.236306 2.400920 18 C 7.701389 5.194533 2.450450 3.642035 1.418276 19 C 6.650120 4.455916 3.070977 2.490341 1.430022 20 C 8.743679 6.324533 1.415774 2.441668 2.419045 21 C 8.181275 5.977319 2.421240 1.410220 2.339795 22 C 8.806346 6.470314 4.392922 4.974257 2.963616 23 C 9.711315 7.473617 6.297915 7.400877 4.880867 24 C 8.428940 5.965567 4.444999 6.033976 3.292976 25 C 9.138504 6.801271 5.692629 7.193127 4.435724 26 H 4.711661 4.534166 8.357446 7.039970 5.470681 27 H 0.968663 2.726033 8.978747 8.748163 6.584335 28 H 2.917072 0.968683 6.972089 7.384307 4.289734 29 H 9.829395 7.369697 0.969020 3.509713 3.935504 30 H 8.842458 6.979460 3.615337 0.969492 4.036335 31 H 10.007942 7.871860 6.323970 6.718666 4.842790 32 H 6.634062 5.076382 4.795064 2.927878 3.337024 33 H 6.273433 4.536927 5.039125 3.767842 2.553971 34 H 7.676717 5.132535 2.384665 4.182660 2.070763 35 H 6.514654 4.357153 2.907641 2.640285 2.096837 36 H 9.664554 7.239094 2.079809 2.949725 3.213291 37 H 8.488993 6.358075 3.308759 2.085844 2.674767 38 H 8.164481 5.677648 4.279521 6.157003 3.416002 39 H 9.473122 7.209309 6.452907 8.136884 5.289724 11 12 13 14 15 11 O 0.000000 12 O 4.874557 0.000000 13 O 7.334108 7.239109 0.000000 14 O 10.814082 8.571667 4.561007 0.000000 15 N 7.776867 6.912628 2.312245 4.057926 0.000000 16 N 8.956962 7.606266 2.280493 2.282382 2.338484 17 C 3.399741 5.158335 4.109130 7.920544 4.550813 18 C 6.851848 6.704949 2.791061 5.512531 1.458322 19 C 4.715384 5.909588 3.580190 7.302661 3.509601 20 C 7.068607 7.855175 2.948511 6.437832 2.582791 21 C 5.791037 7.297057 3.045482 7.219196 3.483713 22 C 7.893962 7.139690 1.219388 3.588753 1.404657 23 C 9.840961 7.889362 3.606977 1.219352 2.841069 24 C 8.683357 7.134635 3.551138 3.571843 1.383627 25 C 9.649508 7.616163 4.065446 2.389952 2.406413 26 H 2.915335 3.298019 6.587160 9.306097 7.253763 27 H 4.764880 3.396050 9.201216 11.033574 8.484738 28 H 5.593935 2.777694 6.804105 7.983848 5.672698 29 H 8.497182 9.264367 4.650061 7.297929 3.678195 30 H 5.433534 8.203530 4.593283 9.021772 5.417173 31 H 9.236840 7.986971 2.464467 2.480154 3.242895 32 H 3.161441 5.964012 4.703020 8.809670 5.394018 33 H 3.807397 4.972740 3.534806 7.304963 4.359430 34 H 7.288797 6.962647 3.845317 5.929281 2.057952 35 H 4.758905 6.200674 4.570502 8.069717 4.130174 36 H 7.888310 8.585229 2.626012 6.048798 2.662877 37 H 5.932673 7.304354 2.328858 6.799440 3.494490 38 H 8.721608 7.176204 4.385775 4.502066 2.079354 39 H 10.431985 8.042026 5.144227 2.691481 3.386494 16 17 18 19 20 16 N 0.000000 17 C 5.877209 0.000000 18 C 3.683870 3.611369 0.000000 19 C 5.258268 1.511800 2.305382 0.000000 20 C 4.418542 3.765581 1.565390 2.396147 0.000000 21 C 5.027061 2.556444 2.411979 1.544235 1.542055 22 C 1.381176 4.667217 2.463897 3.936857 3.105621 23 C 1.405911 6.849459 4.295744 6.140645 5.261140 24 C 2.678253 5.640897 2.462199 4.599088 3.721028 25 C 2.383586 6.676218 3.722161 5.778511 4.890122 26 H 7.753277 3.919670 6.850548 5.293716 7.446760 27 H 9.889821 6.046548 7.775563 6.615911 8.724056 28 H 7.041752 4.889159 5.264461 4.943863 6.551699 29 H 5.626050 5.412946 2.807114 3.934096 1.943727 30 H 6.771368 3.046987 4.323790 2.779380 3.267590 31 H 1.012343 6.248167 4.480434 5.801242 5.036042 32 H 6.678922 1.098005 4.374615 2.143147 4.167067 33 H 5.270614 1.094266 3.746355 2.146666 4.016308 34 H 4.395733 4.265417 1.098355 2.879393 2.144297 35 H 6.120391 2.152140 2.748131 1.100315 2.763051 36 H 4.029268 4.530102 2.221420 3.314543 1.091813 37 H 4.531468 2.696885 2.826411 2.165621 2.139611 38 H 3.757428 5.812039 2.578426 4.662944 3.873518 39 H 3.369595 7.572846 4.585271 6.659497 5.794255 21 22 23 24 25 21 C 0.000000 22 C 3.651857 0.000000 23 C 6.076001 2.512324 0.000000 24 C 4.764189 2.423324 2.427800 0.000000 25 C 5.889497 2.846763 1.454303 1.348329 0.000000 26 H 6.345632 7.049809 8.560870 8.034252 8.653752 27 H 8.151916 9.118201 10.152668 8.681356 9.497369 28 H 6.407387 6.423253 7.107161 5.630936 6.355741 29 H 3.241563 4.521610 6.153004 4.319586 5.489552 30 H 1.940997 5.433628 7.920562 6.704923 7.819742 31 H 5.464325 2.027755 2.065025 3.690271 3.302634 32 H 2.731076 5.429441 7.742094 6.563161 7.621937 33 H 2.875743 4.181703 6.317417 5.482148 6.352369 34 H 3.168341 3.343229 4.721280 2.480329 3.828099 35 H 2.167100 4.804500 6.877245 5.048551 6.321019 36 H 2.181887 2.839059 4.947128 3.811677 4.785765 37 H 1.097886 3.227944 5.738064 4.866398 5.816168 38 H 4.986976 3.361559 3.429185 1.082018 2.130395 39 H 6.855684 3.925747 2.183410 2.123914 1.079076 26 27 28 29 30 26 H 0.000000 27 H 5.168449 0.000000 28 H 5.188278 3.207259 0.000000 29 H 9.179805 9.687338 7.503521 0.000000 30 H 6.601875 8.700148 7.601642 4.476373 0.000000 31 H 7.855979 10.465685 7.730528 6.350789 7.053809 32 H 4.239638 6.578191 5.825207 5.730690 2.449116 33 H 3.520482 6.466290 5.106192 5.845673 3.538701 34 H 7.480698 7.672229 5.110878 2.574314 4.952002 35 H 5.817460 6.327839 4.885507 3.806553 3.021777 36 H 8.061727 9.701151 7.415834 2.213501 3.714657 37 H 6.087505 8.566822 6.769619 3.991592 2.268392 38 H 8.325093 8.330381 5.295848 4.116567 6.888909 39 H 9.405345 9.841101 6.642541 6.172419 8.795088 31 32 33 34 35 31 H 0.000000 32 H 6.974161 0.000000 33 H 5.513073 1.790238 0.000000 34 H 5.289659 5.022540 4.576988 0.000000 35 H 6.747245 2.552504 3.053148 2.923433 0.000000 36 H 4.541026 4.878527 4.582970 2.871667 3.815513 37 H 4.791522 2.869089 2.594461 3.794980 3.062248 38 H 4.768818 6.732613 5.840959 2.123766 4.879092 39 H 4.210608 8.548812 7.290946 4.493707 7.107918 36 37 38 39 36 H 0.000000 37 H 2.329362 0.000000 38 H 4.168032 5.309600 0.000000 39 H 5.727979 6.850072 2.489913 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.292698 0.821874 -0.840019 2 15 0 -3.651928 -1.783159 0.564423 3 8 0 -4.033835 -0.303991 0.051842 4 8 0 -1.944353 1.052140 -0.038134 5 8 0 -2.764503 0.049419 -2.133434 6 8 0 -4.946460 -2.151338 1.417868 7 8 0 -2.502251 -1.437534 1.620642 8 8 0 2.674925 2.854628 2.007991 9 8 0 1.293736 4.052058 0.080228 10 8 0 0.900731 0.486861 0.517673 11 8 0 -4.177653 1.975981 -1.061869 12 8 0 -3.342124 -2.788751 -0.461433 13 8 0 2.985967 0.519001 -1.652545 14 8 0 5.176109 -3.450209 -1.151113 15 7 0 3.071257 -0.384996 0.473952 16 7 0 4.093655 -1.449717 -1.339769 17 6 0 -0.815327 1.704851 -0.638211 18 6 0 2.213753 0.657427 1.025989 19 6 0 0.312099 1.781271 0.366085 20 6 0 2.643536 2.143145 0.784382 21 6 0 1.490211 2.666657 -0.095226 22 6 0 3.359351 -0.365435 -0.900705 23 6 0 4.542646 -2.562022 -0.606441 24 6 0 3.452406 -1.457552 1.260572 25 6 0 4.164052 -2.504562 0.796543 26 1 0 -3.463807 -0.345915 -2.673824 27 1 0 -5.191587 -1.473493 2.064974 28 1 0 -2.080270 -2.243906 1.952372 29 1 0 3.541672 2.704144 2.414322 30 1 0 0.685975 4.356170 -0.611190 31 1 0 4.306793 -1.448448 -2.329420 32 1 0 -1.107712 2.720492 -0.935867 33 1 0 -0.490458 1.145012 -1.520513 34 1 0 2.217863 0.516635 2.115276 35 1 0 -0.065735 2.162697 1.326527 36 1 0 3.596091 2.216524 0.255884 37 1 0 1.738224 2.416056 -1.134958 38 1 0 3.135262 -1.390512 2.292894 39 1 0 4.454029 -3.321981 1.438526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2522344 0.1064438 0.0871078 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2822.4199046956 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.42582213 A.U. after 16 cycles Convg = 0.7805D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010242001 RMS 0.001882529 Step number 6 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 9.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00388 0.00836 0.01254 0.01343 Eigenvalues --- 0.01358 0.02041 0.02452 0.02506 0.02588 Eigenvalues --- 0.02653 0.02666 0.02737 0.02796 0.02851 Eigenvalues --- 0.02968 0.02995 0.03683 0.04237 0.04810 Eigenvalues --- 0.05043 0.05120 0.05201 0.05286 0.05324 Eigenvalues --- 0.05333 0.05417 0.05455 0.05521 0.05601 Eigenvalues --- 0.05807 0.05841 0.05977 0.06570 0.07865 Eigenvalues --- 0.08440 0.09815 0.11633 0.12938 0.13795 Eigenvalues --- 0.13857 0.13961 0.14683 0.14778 0.15200 Eigenvalues --- 0.15489 0.15994 0.15998 0.16000 0.16001 Eigenvalues --- 0.16004 0.16008 0.16030 0.16189 0.17050 Eigenvalues --- 0.17525 0.19548 0.19700 0.21386 0.21522 Eigenvalues --- 0.21973 0.22056 0.22125 0.22325 0.23364 Eigenvalues --- 0.24448 0.24619 0.25002 0.25017 0.25141 Eigenvalues --- 0.25487 0.26113 0.27069 0.27392 0.28011 Eigenvalues --- 0.33613 0.33925 0.34198 0.34293 0.34301 Eigenvalues --- 0.34650 0.38011 0.38208 0.40592 0.41506 Eigenvalues --- 0.41585 0.48542 0.49143 0.49784 0.50586 Eigenvalues --- 0.51188 0.51363 0.52941 0.55115 0.56033 Eigenvalues --- 0.61001 0.61909 0.63195 0.67325 0.77073 Eigenvalues --- 0.77179 0.80911 0.91918 0.93843 0.93894 Eigenvalues --- 0.95360 0.96095 0.98359 0.99894 0.99978 Eigenvalues --- 1.029131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.552 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.29669 -0.29669 Cosine: 0.552 > 0.500 Length: 1.803 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05313369 RMS(Int)= 0.00112183 Iteration 2 RMS(Cart)= 0.00151896 RMS(Int)= 0.00042451 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00042451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05427 0.00932 0.01279 0.01654 0.02933 3.08361 R2 2.99632 0.00640 0.01047 0.01247 0.02294 3.01926 R3 3.01682 0.01009 0.01304 0.01776 0.03080 3.04762 R4 2.78010 0.00149 0.00089 0.00100 0.00190 2.78199 R5 3.04506 0.00850 0.01245 0.01552 0.02798 3.07303 R6 3.01157 0.00967 0.01238 0.01624 0.02862 3.04019 R7 3.02168 0.01024 0.01336 0.01787 0.03123 3.05291 R8 2.77705 0.00104 0.00089 0.00067 0.00156 2.77860 R9 2.71281 0.00471 0.00950 0.01297 0.02247 2.73528 R10 1.82956 0.00303 0.00584 0.00539 0.01123 1.84079 R11 1.83051 0.00324 0.00582 0.00548 0.01130 1.84180 R12 1.83055 0.00309 0.00612 0.00564 0.01177 1.84231 R13 2.67542 0.00023 -0.00094 -0.00021 -0.00115 2.67427 R14 1.83118 -0.00015 -0.00084 -0.00040 -0.00124 1.82994 R15 2.66493 0.00075 -0.00165 0.00106 -0.00060 2.66433 R16 1.83208 -0.00037 -0.00075 -0.00086 -0.00161 1.83046 R17 2.68015 -0.00029 -0.00145 -0.00556 -0.00695 2.67320 R18 2.70235 0.00159 0.00196 0.00752 0.00976 2.71211 R19 2.30431 0.00052 -0.00056 -0.00058 -0.00113 2.30317 R20 2.30424 0.00026 -0.00160 -0.00149 -0.00309 2.30115 R21 2.75583 0.00354 0.00483 0.01291 0.01775 2.77358 R22 2.65442 0.00054 0.00474 0.00177 0.00663 2.66105 R23 2.61468 0.00099 0.00167 0.00147 0.00313 2.61781 R24 2.61004 0.00078 0.00351 0.00088 0.00451 2.61455 R25 2.65679 0.00360 0.00771 0.00842 0.01615 2.67294 R26 1.91305 0.00171 0.00480 0.00324 0.00803 1.92108 R27 2.85689 -0.00045 -0.00206 -0.00210 -0.00416 2.85273 R28 2.07493 -0.00025 -0.00006 -0.00119 -0.00124 2.07369 R29 2.06786 -0.00002 -0.00040 -0.00051 -0.00091 2.06695 R30 2.95816 0.00047 0.00224 -0.00125 0.00082 2.95897 R31 2.07559 -0.00038 -0.00047 -0.00154 -0.00201 2.07358 R32 2.91818 -0.00071 -0.00051 0.00092 0.00037 2.91856 R33 2.07929 -0.00046 -0.00025 -0.00203 -0.00228 2.07702 R34 2.91406 -0.00143 -0.00242 -0.00300 -0.00552 2.90854 R35 2.06323 0.00149 -0.00016 0.00545 0.00529 2.06852 R36 2.07470 -0.00197 -0.00057 -0.00768 -0.00825 2.06646 R37 2.74823 0.00115 0.00616 0.00292 0.00895 2.75719 R38 2.54797 0.00052 -0.00031 0.00016 -0.00028 2.54769 R39 2.04472 0.00190 0.00573 0.00407 0.00980 2.05452 R40 2.03916 0.00180 0.00555 0.00396 0.00951 2.04867 A1 1.78445 -0.00079 -0.00538 -0.00348 -0.00895 1.77551 A2 1.83561 -0.00001 -0.00332 -0.00139 -0.00481 1.83080 A3 1.93247 -0.00005 0.00072 -0.00091 -0.00015 1.93232 A4 1.77078 -0.00041 -0.00552 -0.00175 -0.00738 1.76340 A5 2.06448 0.00046 0.00542 0.00362 0.00905 2.07352 A6 2.04478 0.00058 0.00585 0.00272 0.00857 2.05334 A7 1.76186 -0.00081 -0.00601 -0.00564 -0.01171 1.75015 A8 1.75393 -0.00082 -0.00642 -0.00380 -0.01029 1.74365 A9 2.04435 0.00014 0.00353 0.00259 0.00616 2.05051 A10 1.85484 0.00040 -0.00179 0.00045 -0.00149 1.85335 A11 1.96817 0.00079 0.00422 0.00475 0.00896 1.97713 A12 2.04592 0.00007 0.00413 0.00009 0.00421 2.05013 A13 2.35504 -0.00067 0.00327 -0.00721 -0.00394 2.35110 A14 2.12166 -0.00171 -0.00962 -0.01472 -0.02434 2.09732 A15 1.99414 -0.00053 -0.00794 -0.01027 -0.01821 1.97594 A16 1.98411 -0.00031 -0.00948 -0.01165 -0.02112 1.96299 A17 1.93851 0.00035 -0.00819 -0.00298 -0.01117 1.92735 A18 1.87989 0.00123 0.00298 0.01014 0.01312 1.89301 A19 1.88259 0.00004 0.00205 0.00029 0.00233 1.88493 A20 1.88621 0.00115 0.00441 0.01967 0.02178 1.90799 A21 2.07271 0.00351 -0.00005 0.02032 0.02011 2.09281 A22 2.09540 -0.00302 -0.00200 -0.01480 -0.01696 2.07845 A23 2.10677 -0.00047 0.00114 -0.00479 -0.00343 2.10334 A24 2.24602 0.00072 0.00458 0.00362 0.00847 2.25449 A25 2.00613 -0.00034 -0.00210 -0.00103 -0.00327 2.00287 A26 2.03048 -0.00037 -0.00251 -0.00243 -0.00508 2.02540 A27 1.90902 -0.00036 -0.00226 -0.00395 -0.00622 1.90280 A28 1.90123 0.00003 -0.00080 -0.00198 -0.00278 1.89845 A29 1.91549 0.00004 -0.00097 -0.00214 -0.00311 1.91239 A30 1.90913 -0.00010 0.00096 0.00005 0.00098 1.91011 A31 1.91781 0.00021 0.00143 0.00271 0.00411 1.92192 A32 1.91104 0.00017 0.00165 0.00526 0.00689 1.91792 A33 1.89941 0.00196 0.00055 0.01942 0.02056 1.91997 A34 1.88915 -0.00238 0.00131 -0.00968 -0.01032 1.87883 A35 1.92143 -0.00011 0.00256 -0.00965 -0.00652 1.91491 A36 2.04718 0.00110 0.00206 0.01249 0.01522 2.06239 A37 1.85625 -0.00215 -0.00635 -0.02638 -0.03296 1.82329 A38 1.84804 0.00153 -0.00007 0.01183 0.01206 1.86010 A39 1.90883 0.00065 -0.00166 -0.00301 -0.00433 1.90450 A40 1.80967 0.00025 -0.00222 0.01815 0.01464 1.82431 A41 1.94185 -0.00098 0.00189 -0.01223 -0.01002 1.93183 A42 1.98174 -0.00051 0.00141 -0.00343 -0.00103 1.98071 A43 1.91910 0.00027 0.00036 -0.00167 -0.00163 1.91747 A44 1.90073 0.00027 0.00018 0.00261 0.00264 1.90337 A45 1.92800 -0.00115 -0.00361 -0.02067 -0.02391 1.90409 A46 1.91661 -0.00209 -0.00504 -0.02353 -0.02799 1.88862 A47 1.94468 0.00110 0.00493 -0.00100 0.00373 1.94841 A48 1.77717 0.00264 -0.00409 0.02851 0.02207 1.79923 A49 1.95847 -0.00081 0.00244 0.00208 0.00474 1.96321 A50 1.93221 0.00033 0.00454 0.01607 0.02104 1.95325 A51 2.00402 0.00038 0.00422 0.00123 0.00636 2.01038 A52 1.94631 0.00047 -0.00063 -0.00525 -0.00521 1.94109 A53 1.95362 0.00027 0.00563 0.00494 0.01013 1.96374 A54 1.77782 -0.00080 -0.00632 0.01285 0.00442 1.78224 A55 1.90115 0.00006 -0.00118 -0.00686 -0.00794 1.89321 A56 1.86895 -0.00053 -0.00312 -0.00717 -0.00973 1.85922 A57 2.15400 -0.00030 0.00035 0.00162 0.00076 2.15477 A58 2.13672 0.00049 0.00330 -0.00065 0.00144 2.13816 A59 1.99239 -0.00016 -0.00345 0.00016 -0.00389 1.98850 A60 2.10506 0.00036 0.00056 0.00021 0.00075 2.10581 A61 2.20800 0.00093 0.00462 0.00526 0.00986 2.21786 A62 1.97013 -0.00129 -0.00518 -0.00544 -0.01061 1.95952 A63 2.15517 0.00115 0.00156 0.00618 0.00774 2.16291 A64 1.99724 -0.00044 -0.00518 -0.00190 -0.00710 1.99015 A65 2.13076 -0.00071 0.00363 -0.00428 -0.00066 2.13010 A66 2.09450 0.00003 0.00177 -0.00018 0.00146 2.09595 A67 2.06469 0.00006 -0.00236 0.00033 -0.00199 2.06270 A68 2.12388 -0.00009 0.00056 0.00002 0.00062 2.12450 D1 -0.99126 -0.00082 -0.00740 -0.02833 -0.03579 -1.02705 D2 0.85237 -0.00153 -0.01637 -0.03184 -0.04815 0.80422 D3 3.07698 -0.00084 -0.01092 -0.02998 -0.04091 3.03607 D4 2.84788 0.00109 0.00396 0.02738 0.03144 2.87932 D5 0.95426 0.00145 0.01087 0.03037 0.04117 0.99543 D6 -1.30835 0.00069 0.00400 0.02568 0.02965 -1.27871 D7 1.07943 0.00092 0.00744 0.01439 0.02176 1.10119 D8 2.93312 -0.00007 -0.00137 0.00964 0.00832 2.94144 D9 -1.07512 0.00061 0.00524 0.01487 0.02011 -1.05501 D10 3.11504 0.00034 0.00086 0.01099 0.01197 3.12700 D11 1.21205 0.00035 0.00628 0.01302 0.01917 1.23123 D12 -1.02451 0.00082 0.00376 0.01427 0.01803 -1.00647 D13 -0.88974 0.00070 0.00735 0.01151 0.01880 -0.87094 D14 0.93342 -0.00036 -0.00231 0.00557 0.00329 0.93671 D15 -3.08533 0.00063 0.00469 0.00951 0.01423 -3.07110 D16 -3.02076 0.00112 0.00879 0.03245 0.04129 -2.97947 D17 1.43350 0.00217 0.01812 0.03973 0.05782 1.49133 D18 -0.78523 0.00070 0.01091 0.03282 0.04372 -0.74152 D19 3.13873 -0.00026 -0.00725 -0.00996 -0.01721 3.12152 D20 1.05284 0.00006 -0.00659 -0.00650 -0.01310 1.03974 D21 -1.03925 -0.00019 -0.00752 -0.01043 -0.01794 -1.05719 D22 1.48902 -0.00046 0.02984 0.03609 0.06653 1.55555 D23 -2.84764 0.00094 0.02005 0.04629 0.06569 -2.78195 D24 -0.70035 0.00064 0.02571 0.04956 0.07532 -0.62503 D25 -1.32029 -0.00112 -0.03157 -0.07559 -0.10801 -1.42830 D26 2.95229 -0.00067 -0.02581 -0.08920 -0.11418 2.83811 D27 0.85889 -0.00050 -0.02526 -0.07980 -0.10505 0.75384 D28 -2.55387 -0.00105 0.04315 -0.02617 0.01713 -2.53674 D29 -0.31115 0.00004 0.04702 -0.00371 0.04362 -0.26753 D30 1.70125 0.00047 0.04902 -0.00021 0.04876 1.75001 D31 2.75803 -0.00039 -0.01418 -0.04503 -0.05975 2.69828 D32 0.63872 -0.00026 -0.01373 -0.04969 -0.06460 0.57413 D33 -1.40169 -0.00025 -0.01360 -0.05715 -0.07108 -1.47277 D34 1.18210 0.00043 -0.00931 0.05875 0.04900 1.23109 D35 -0.96877 0.00118 -0.01304 0.04619 0.03353 -0.93524 D36 -3.03159 0.00015 -0.00950 0.04302 0.03362 -2.99798 D37 -1.82236 0.00030 -0.00103 0.05306 0.05157 -1.77079 D38 2.30996 0.00105 -0.00476 0.04050 0.03610 2.34607 D39 0.24714 0.00002 -0.00121 0.03734 0.03619 0.28332 D40 0.06812 0.00169 0.00001 0.07301 0.07307 0.14118 D41 -3.05987 -0.00028 0.01619 -0.01927 -0.00304 -3.06292 D42 3.07165 0.00162 -0.00854 0.07794 0.06940 3.14105 D43 -0.05634 -0.00036 0.00764 -0.01434 -0.00671 -0.06305 D44 3.05797 0.00044 -0.00887 0.00676 -0.00208 3.05589 D45 -0.08775 0.00033 -0.00975 0.00469 -0.00502 -0.09278 D46 0.05623 -0.00001 -0.00034 -0.00101 -0.00135 0.05487 D47 -3.08950 -0.00011 -0.00122 -0.00308 -0.00430 -3.09380 D48 -3.09242 -0.00138 0.00519 -0.06943 -0.06418 3.12659 D49 0.03573 0.00057 -0.01073 0.02185 0.01111 0.04684 D50 0.01178 -0.00130 0.00397 -0.06388 -0.05985 -0.04808 D51 3.13992 0.00064 -0.01195 0.02739 0.01544 -3.12783 D52 3.12900 -0.00016 0.00435 -0.00484 -0.00047 3.12853 D53 -0.00947 -0.00029 0.00579 -0.01176 -0.00594 -0.01541 D54 0.02525 -0.00023 0.00558 -0.01048 -0.00489 0.02037 D55 -3.11322 -0.00037 0.00702 -0.01740 -0.01035 -3.12357 D56 1.29520 -0.00026 0.00650 -0.00490 0.00204 1.29724 D57 -2.97628 0.00017 0.00351 0.01366 0.01680 -2.95948 D58 -0.84192 0.00036 0.00500 0.01338 0.01830 -0.82363 D59 -2.90696 -0.00050 0.00475 -0.00965 -0.00447 -2.91143 D60 -0.89526 -0.00007 0.00175 0.00891 0.01030 -0.88496 D61 1.23910 0.00012 0.00325 0.00864 0.01179 1.25089 D62 -0.80859 -0.00021 0.00823 -0.00147 0.00722 -0.80137 D63 1.20312 0.00021 0.00523 0.01709 0.02198 1.22509 D64 -2.94572 0.00041 0.00673 0.01682 0.02347 -2.92224 D65 1.89243 -0.00099 -0.06959 0.03524 -0.03453 1.85789 D66 -0.14265 0.00052 -0.05994 0.05606 -0.00371 -0.14636 D67 -2.20921 -0.00102 -0.06405 0.01977 -0.04417 -2.25338 D68 -2.23467 0.00047 -0.06628 0.06247 -0.00404 -2.23871 D69 2.01344 0.00197 -0.05663 0.08328 0.02679 2.04023 D70 -0.05312 0.00044 -0.06074 0.04700 -0.01367 -0.06680 D71 -0.16744 -0.00048 -0.07318 0.04510 -0.02806 -0.19550 D72 -2.20252 0.00103 -0.06353 0.06591 0.00277 -2.19975 D73 2.01411 -0.00051 -0.06764 0.02963 -0.03770 1.97641 D74 -2.81091 0.00134 -0.02187 0.08913 0.06746 -2.74345 D75 -0.70489 0.00157 -0.02459 0.09190 0.06738 -0.63751 D76 1.26583 0.00063 -0.03156 0.08723 0.05556 1.32139 D77 1.40260 0.00067 -0.01920 0.08312 0.06397 1.46657 D78 -2.77456 0.00090 -0.02192 0.08588 0.06389 -2.71067 D79 -0.80384 -0.00004 -0.02889 0.08121 0.05207 -0.75177 D80 -0.74190 0.00047 -0.02076 0.08571 0.06482 -0.67707 D81 1.36413 0.00070 -0.02348 0.08847 0.06474 1.42887 D82 -2.94834 -0.00024 -0.03046 0.08380 0.05292 -2.89542 D83 0.59984 0.00032 0.05872 -0.05740 0.00130 0.60114 D84 -1.54602 0.00012 0.05789 -0.06400 -0.00628 -1.55230 D85 2.74249 0.00059 0.06324 -0.05929 0.00420 2.74669 D86 2.64317 -0.00052 0.05015 -0.07629 -0.02666 2.61651 D87 0.49731 -0.00073 0.04932 -0.08289 -0.03424 0.46308 D88 -1.49736 -0.00025 0.05467 -0.07819 -0.02376 -1.52112 D89 -1.55479 0.00014 0.05282 -0.05082 0.00193 -1.55286 D90 2.58254 -0.00006 0.05199 -0.05742 -0.00565 2.57689 D91 0.58786 0.00042 0.05734 -0.05272 0.00482 0.59269 D92 -3.13513 -0.00032 0.00385 -0.01337 -0.00951 3.13855 D93 -0.00970 -0.00002 0.00072 -0.00191 -0.00118 -0.01088 D94 0.00313 -0.00017 0.00231 -0.00597 -0.00364 -0.00051 D95 3.12856 0.00013 -0.00081 0.00549 0.00469 3.13325 D96 -0.02709 0.00030 -0.00484 0.01180 0.00696 -0.02013 D97 3.13123 -0.00002 -0.00160 -0.00007 -0.00166 3.12957 D98 3.11894 0.00041 -0.00388 0.01401 0.01014 3.12908 D99 -0.00593 0.00009 -0.00064 0.00215 0.00153 -0.00440 Item Value Threshold Converged? Maximum Force 0.010242 0.002500 NO RMS Force 0.001883 0.001667 NO Maximum Displacement 0.220756 0.010000 NO RMS Displacement 0.053341 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.006771 0.000000 3 O 1.631775 1.626180 0.000000 4 O 1.597725 3.394966 2.505074 0.000000 5 O 1.612732 3.382948 2.572290 2.477918 0.000000 6 O 4.110043 1.608801 2.483165 4.652940 4.734428 7 O 3.458718 1.615529 2.481547 3.064160 4.043743 8 O 6.919055 8.030752 7.688827 5.358990 7.373943 9 O 5.713004 7.730033 6.911271 4.442539 6.179583 10 O 4.432509 5.166854 5.058874 2.952692 4.542781 11 O 1.472168 4.154979 2.555250 2.643213 2.640384 12 O 3.653714 1.470373 2.648310 4.147134 3.340574 13 O 6.454385 7.567839 7.431466 5.342649 5.879585 14 O 9.489448 9.210675 9.844296 8.506846 8.676142 15 N 6.610207 6.952378 7.161810 5.245678 6.359678 16 N 7.764134 8.080925 8.388107 6.695627 7.037481 17 C 2.640486 4.704891 3.878066 1.447446 2.975378 18 C 5.829572 6.460987 6.445693 4.319637 5.905148 19 C 3.925242 5.399590 4.856012 2.407984 4.333709 20 C 6.292795 7.496420 7.179521 4.787879 6.471124 21 C 5.178834 6.901055 6.296311 3.799381 5.409639 22 C 6.783268 7.411135 7.524789 5.595250 6.241835 23 C 8.537603 8.381775 8.931419 7.455921 7.852449 24 C 7.396071 7.192701 7.681679 6.062030 7.160006 25 C 8.296036 7.886196 8.524910 7.087998 7.855615 26 H 2.188188 3.545884 2.801490 3.363621 0.974104 27 H 4.160468 2.176415 2.583470 4.614098 5.083830 28 H 4.336304 2.158673 3.359618 3.864143 4.705435 29 H 7.822132 8.777116 8.540266 6.249804 8.215076 30 H 5.427446 7.747107 6.769849 4.365555 5.865162 31 H 8.114813 8.597828 8.837959 7.170133 7.233856 32 H 2.883079 5.417645 4.323870 2.078850 3.379291 33 H 2.901504 4.837023 4.163761 2.086183 2.602810 34 H 6.310547 6.607977 6.717501 4.756223 6.567081 35 H 4.107000 5.428028 4.847348 2.561982 4.870156 36 H 7.110413 8.366574 8.072644 5.674194 7.110515 37 H 5.257567 7.109046 6.500387 4.063752 5.179597 38 H 7.442980 7.042894 7.581880 6.046486 7.421524 39 H 9.031275 8.306156 9.100130 7.845124 8.627965 6 7 8 9 10 6 O 0.000000 7 O 2.578263 0.000000 8 O 9.197130 6.789002 0.000000 9 O 8.945205 6.903640 2.613133 0.000000 10 O 6.561155 4.133072 3.265982 3.619095 0.000000 11 O 4.900318 4.689830 7.566597 5.975253 5.527859 12 O 2.572968 2.638742 8.672509 8.376428 5.548365 13 O 9.128473 6.880710 4.356937 4.401506 3.145793 14 O 10.623686 8.472370 7.506418 8.632067 6.096659 15 N 8.373503 5.877373 3.607361 4.833134 2.361335 16 N 9.601630 7.329562 5.653812 6.434716 4.236504 17 C 6.060208 4.269688 4.514154 3.273842 2.399569 18 C 7.808522 5.289514 2.429892 3.647132 1.414596 19 C 6.710158 4.519150 3.054106 2.495282 1.435187 20 C 8.824835 6.403558 1.415165 2.434623 2.407490 21 C 8.241740 6.045650 2.394355 1.409904 2.357305 22 C 8.937167 6.585512 4.411872 5.065085 3.036171 23 C 9.811702 7.542483 6.322491 7.489580 4.928056 24 C 8.509060 6.014110 4.442389 6.052717 3.280682 25 C 9.207926 6.834486 5.698891 7.235813 4.439197 26 H 4.728820 4.533887 8.347966 7.105833 5.482455 27 H 0.974640 2.734210 9.008954 8.744319 6.630976 28 H 2.962858 0.974910 7.027978 7.438724 4.355678 29 H 9.939534 7.472347 0.968364 3.441612 3.926726 30 H 8.960075 7.105189 3.576732 0.968640 4.090597 31 H 10.155568 7.994538 6.349000 6.843319 4.930340 32 H 6.655982 5.112205 4.799811 2.980062 3.337750 33 H 6.324622 4.579386 5.009699 3.827300 2.550685 34 H 7.814884 5.250137 2.370518 4.183388 2.062150 35 H 6.548529 4.398806 2.930785 2.628168 2.093374 36 H 9.755712 7.328618 2.084025 2.958384 3.222455 37 H 8.548939 6.430469 3.280694 2.089100 2.713126 38 H 8.227247 5.702742 4.257416 6.136094 3.366976 39 H 9.520881 7.214809 6.456134 8.168977 5.280709 11 12 13 14 15 11 O 0.000000 12 O 4.888650 0.000000 13 O 7.422383 7.455193 0.000000 14 O 10.803016 8.644187 4.570341 0.000000 15 N 7.771589 7.003848 2.315352 4.069945 0.000000 16 N 8.962257 7.715884 2.283005 2.289074 2.340483 17 C 3.392374 5.221090 4.219577 7.936602 4.543910 18 C 6.861675 6.802405 2.828111 5.533920 1.467713 19 C 4.710657 5.991018 3.707250 7.357189 3.539608 20 C 7.058344 7.938963 2.960969 6.485264 2.603000 21 C 5.767704 7.390622 3.165731 7.314041 3.531855 22 C 7.904215 7.258956 1.218787 3.599808 1.408166 23 C 9.832434 7.964272 3.620689 1.217715 2.855164 24 C 8.657222 7.186089 3.554289 3.578092 1.385283 25 C 9.617547 7.654979 4.073434 2.398701 2.412739 26 H 2.920928 3.286576 6.684084 9.258302 7.219266 27 H 4.768132 3.410065 9.379343 11.114714 8.569104 28 H 5.625189 2.777845 6.986076 8.032766 5.760198 29 H 8.515905 9.370471 4.636202 7.354613 3.717242 30 H 5.509717 8.368362 4.709626 9.121926 5.462632 31 H 9.261015 8.124666 2.466912 2.485413 3.248357 32 H 3.133340 6.006906 4.802546 8.831021 5.393261 33 H 3.793198 5.038594 3.634968 7.300848 4.323322 34 H 7.346743 7.073427 3.860242 5.904793 2.040318 35 H 4.755662 6.255714 4.698526 8.130563 4.182285 36 H 7.869184 8.681030 2.597664 6.119255 2.693180 37 H 5.865007 7.405130 2.481755 6.934677 3.559265 38 H 8.685944 7.208805 4.391228 4.514217 2.080260 39 H 10.390272 8.055221 5.157520 2.705229 3.396314 16 17 18 19 20 16 N 0.000000 17 C 5.906519 0.000000 18 C 3.704387 3.606269 0.000000 19 C 5.323986 1.509598 2.324692 0.000000 20 C 4.456932 3.750196 1.565822 2.398327 0.000000 21 C 5.124660 2.553918 2.431509 1.544434 1.539132 22 C 1.383563 4.696440 2.489626 4.005488 3.139611 23 C 1.414457 6.862941 4.318564 6.193586 5.309598 24 C 2.674831 5.610958 2.459668 4.604703 3.742470 25 C 2.386176 6.653898 3.726273 5.795007 4.922826 26 H 7.735700 3.933918 6.839958 5.307245 7.433056 27 H 9.988185 6.056220 7.854715 6.637077 8.772723 28 H 7.127876 4.926426 5.358602 5.004947 6.632553 29 H 5.664102 5.410751 2.825376 3.938102 1.951496 30 H 6.871839 3.151718 4.349218 2.834854 3.250514 31 H 1.016593 6.302500 4.508196 5.886684 5.077205 32 H 6.711026 1.097348 4.376853 2.141445 4.160123 33 H 5.278899 1.093784 3.716657 2.147347 3.983973 34 H 4.378031 4.287976 1.097291 2.916485 2.153175 35 H 6.194253 2.148123 2.796671 1.099109 2.803200 36 H 4.080195 4.517846 2.227304 3.326148 1.094611 37 H 4.665134 2.665994 2.850840 2.156694 2.126543 38 H 3.759034 5.760784 2.560038 4.639309 3.878870 39 H 3.378420 7.541148 4.587009 6.665634 5.827034 21 22 23 24 25 21 C 0.000000 22 C 3.744094 0.000000 23 C 6.167373 2.527298 0.000000 24 C 4.798075 2.425445 2.432849 0.000000 25 C 5.943950 2.854970 1.459042 1.348182 0.000000 26 H 6.364279 7.040455 8.514592 7.966127 8.576988 27 H 8.168477 9.220986 10.233147 8.742379 9.549852 28 H 6.477501 6.527943 7.162615 5.678196 6.381340 29 H 3.216768 4.555423 6.212332 4.374138 5.548602 30 H 1.941665 5.522391 8.014583 6.738275 7.874260 31 H 5.578712 2.031174 2.072911 3.691271 3.309044 32 H 2.724414 5.459817 7.761700 6.542788 7.608705 33 H 2.886502 4.185141 6.308041 5.424895 6.305305 34 H 3.189027 3.340512 4.699232 2.440892 3.787924 35 H 2.168339 4.885349 6.938885 5.073564 6.349836 36 H 2.196493 2.875831 5.018402 3.855834 4.846819 37 H 1.093522 3.346241 5.866749 4.925019 5.904295 38 H 4.988661 3.366130 3.439000 1.087203 2.134255 39 H 6.903288 3.938997 2.190489 2.128381 1.084108 26 27 28 29 30 26 H 0.000000 27 H 5.169205 0.000000 28 H 5.162708 3.252234 0.000000 29 H 9.186713 9.768365 7.615739 0.000000 30 H 6.740005 8.767753 7.723681 4.402123 0.000000 31 H 7.867613 10.585287 7.836304 6.382691 7.175936 32 H 4.248770 6.562699 5.854792 5.735172 2.568621 33 H 3.532077 6.481155 5.130940 5.826234 3.659836 34 H 7.494936 7.790619 5.226575 2.601853 4.983737 35 H 5.820290 6.325103 4.932898 3.851416 3.062999 36 H 8.046964 9.758028 7.507755 2.209188 3.686585 37 H 6.088122 8.578953 6.846185 3.965892 2.245051 38 H 8.246485 8.376064 5.326036 4.165470 6.890729 39 H 9.313796 9.876039 6.639512 6.235821 8.842645 31 32 33 34 35 31 H 0.000000 32 H 7.028733 0.000000 33 H 5.551817 1.793652 0.000000 34 H 5.280800 5.056620 4.567441 0.000000 35 H 6.837612 2.553694 3.049610 3.002467 0.000000 36 H 4.587306 4.869905 4.554983 2.871717 3.858249 37 H 4.944133 2.814770 2.587999 3.816767 3.050648 38 H 4.774905 6.692377 5.765852 2.069174 4.875054 39 H 4.223277 8.527212 7.236644 4.448929 7.123551 36 37 38 39 36 H 0.000000 37 H 2.337920 0.000000 38 H 4.198597 5.335696 0.000000 39 H 5.793377 6.934456 2.495122 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.268145 0.823714 0.882479 2 15 0 3.724157 -1.766782 -0.574250 3 8 0 4.058484 -0.269074 -0.036145 4 8 0 1.929466 1.048840 0.039876 5 8 0 2.705213 -0.018941 2.137049 6 8 0 5.056315 -2.070633 -1.423525 7 8 0 2.571067 -1.423675 -1.652488 8 8 0 -2.693290 2.850186 -1.985974 9 8 0 -1.304596 4.088654 -0.151255 10 8 0 -0.911976 0.514099 -0.558998 11 8 0 4.129161 1.982894 1.169238 12 8 0 3.427621 -2.798442 0.430609 13 8 0 -3.130810 0.522463 1.670961 14 8 0 -5.159287 -3.532995 1.099503 15 7 0 -3.089968 -0.392304 -0.455629 16 7 0 -4.125944 -1.502933 1.325135 17 6 0 0.789069 1.701678 0.646836 18 6 0 -2.243487 0.670733 -1.010248 19 6 0 -0.318129 1.807478 -0.373852 20 6 0 -2.660371 2.157814 -0.752188 21 6 0 -1.487528 2.709566 0.077833 22 6 0 -3.404641 -0.395082 0.916925 23 6 0 -4.533578 -2.630077 0.574092 24 6 0 -3.429870 -1.469691 -1.257325 25 6 0 -4.119805 -2.543179 -0.822348 26 1 0 3.409989 -0.407686 2.685727 27 1 0 5.276423 -1.350031 -2.041755 28 1 0 2.149835 -2.242597 -1.972457 29 1 0 -3.579687 2.759190 -2.365117 30 1 0 -0.764401 4.442888 0.570529 31 1 0 -4.370810 -1.511605 2.311759 32 1 0 1.087499 2.707773 0.967590 33 1 0 0.450923 1.120985 1.509864 34 1 0 -2.286889 0.517353 -2.095899 35 1 0 0.083965 2.189508 -1.322754 36 1 0 -3.612493 2.239018 -0.218293 37 1 0 -1.714111 2.485303 1.123853 38 1 0 -3.095980 -1.377378 -2.287861 39 1 0 -4.376318 -3.362496 -1.484323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2487228 0.1051481 0.0859769 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2807.3504793038 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.42754185 A.U. after 16 cycles Convg = 0.7711D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005600407 RMS 0.001186620 Step number 7 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.10D-01 RLast= 4.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00378 0.00729 0.01155 0.01343 Eigenvalues --- 0.01349 0.02042 0.02442 0.02504 0.02588 Eigenvalues --- 0.02654 0.02666 0.02736 0.02800 0.02858 Eigenvalues --- 0.02972 0.03319 0.03602 0.04189 0.04432 Eigenvalues --- 0.04956 0.05140 0.05285 0.05332 0.05367 Eigenvalues --- 0.05403 0.05422 0.05455 0.05521 0.05594 Eigenvalues --- 0.05818 0.05909 0.06153 0.06798 0.07913 Eigenvalues --- 0.08663 0.09913 0.11619 0.13273 0.13705 Eigenvalues --- 0.13827 0.13892 0.14657 0.14769 0.15518 Eigenvalues --- 0.15702 0.15996 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16013 0.16034 0.16351 0.17453 Eigenvalues --- 0.17625 0.19673 0.20364 0.21303 0.21464 Eigenvalues --- 0.21951 0.22044 0.22120 0.22395 0.23609 Eigenvalues --- 0.24308 0.24572 0.25001 0.25019 0.25421 Eigenvalues --- 0.25560 0.27106 0.27381 0.28010 0.28834 Eigenvalues --- 0.33608 0.33922 0.34290 0.34301 0.34470 Eigenvalues --- 0.34863 0.38037 0.38678 0.41102 0.41564 Eigenvalues --- 0.42508 0.48542 0.49227 0.49764 0.50631 Eigenvalues --- 0.51194 0.51362 0.53266 0.55009 0.56099 Eigenvalues --- 0.61004 0.62088 0.63304 0.67283 0.77070 Eigenvalues --- 0.77179 0.81029 0.91889 0.93842 0.93937 Eigenvalues --- 0.95248 0.96084 0.98362 0.99892 0.99980 Eigenvalues --- 1.030471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.945 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.79090 0.20910 Cosine: 0.945 > 0.500 Length: 1.058 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07188155 RMS(Int)= 0.00103021 Iteration 2 RMS(Cart)= 0.00223977 RMS(Int)= 0.00005281 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00005280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08361 -0.00087 -0.00613 0.01191 0.00578 3.08939 R2 3.01926 -0.00170 -0.00480 0.00820 0.00341 3.02267 R3 3.04762 -0.00037 -0.00644 0.01283 0.00639 3.05401 R4 2.78199 -0.00057 -0.00040 0.00070 0.00030 2.78230 R5 3.07303 -0.00112 -0.00585 0.01103 0.00518 3.07822 R6 3.04019 -0.00099 -0.00598 0.01149 0.00551 3.04570 R7 3.05291 -0.00083 -0.00653 0.01263 0.00610 3.05901 R8 2.77860 -0.00077 -0.00033 0.00030 -0.00002 2.77858 R9 2.73528 -0.00048 -0.00470 0.00900 0.00430 2.73958 R10 1.84079 -0.00206 -0.00235 0.00284 0.00049 1.84128 R11 1.84180 -0.00201 -0.00236 0.00295 0.00059 1.84240 R12 1.84231 -0.00236 -0.00246 0.00270 0.00024 1.84255 R13 2.67427 0.00320 0.00024 0.00581 0.00605 2.68032 R14 1.82994 0.00008 0.00026 -0.00040 -0.00014 1.82980 R15 2.66433 -0.00090 0.00012 -0.00150 -0.00138 2.66296 R16 1.83046 0.00038 0.00034 -0.00018 0.00016 1.83062 R17 2.67320 -0.00025 0.00145 -0.00125 0.00023 2.67343 R18 2.71211 -0.00183 -0.00204 0.00052 -0.00147 2.71064 R19 2.30317 0.00219 0.00024 0.00150 0.00174 2.30491 R20 2.30115 0.00038 0.00065 -0.00064 0.00001 2.30115 R21 2.77358 -0.00329 -0.00371 0.00170 -0.00201 2.77156 R22 2.66105 -0.00398 -0.00139 -0.00317 -0.00457 2.65648 R23 2.61781 -0.00066 -0.00065 0.00073 0.00008 2.61789 R24 2.61455 -0.00177 -0.00094 -0.00027 -0.00123 2.61333 R25 2.67294 -0.00092 -0.00338 0.00588 0.00250 2.67544 R26 1.92108 -0.00191 -0.00168 0.00114 -0.00054 1.92054 R27 2.85273 0.00078 0.00087 0.00017 0.00104 2.85377 R28 2.07369 -0.00012 0.00026 -0.00083 -0.00057 2.07312 R29 2.06695 -0.00000 0.00019 -0.00030 -0.00011 2.06684 R30 2.95897 -0.00287 -0.00017 -0.00638 -0.00661 2.95237 R31 2.07358 -0.00023 0.00042 -0.00148 -0.00106 2.07252 R32 2.91856 0.00000 -0.00008 -0.00210 -0.00211 2.91644 R33 2.07702 -0.00014 0.00048 -0.00137 -0.00089 2.07612 R34 2.90854 0.00086 0.00116 -0.00252 -0.00145 2.90709 R35 2.06852 -0.00089 -0.00111 0.00085 -0.00025 2.06826 R36 2.06646 0.00225 0.00172 0.00106 0.00278 2.06924 R37 2.75719 -0.00151 -0.00187 0.00175 -0.00011 2.75708 R38 2.54769 0.00014 0.00006 0.00043 0.00050 2.54819 R39 2.05452 -0.00174 -0.00205 0.00166 -0.00039 2.05413 R40 2.04867 -0.00168 -0.00199 0.00163 -0.00036 2.04831 A1 1.77551 0.00035 0.00187 -0.00279 -0.00091 1.77460 A2 1.83080 0.00035 0.00101 -0.00037 0.00064 1.83144 A3 1.93232 0.00011 0.00003 0.00074 0.00077 1.93308 A4 1.76340 0.00049 0.00154 -0.00180 -0.00025 1.76315 A5 2.07352 -0.00047 -0.00189 0.00193 0.00004 2.07356 A6 2.05334 -0.00061 -0.00179 0.00144 -0.00035 2.05300 A7 1.75015 0.00002 0.00245 -0.00481 -0.00235 1.74779 A8 1.74365 0.00062 0.00215 -0.00276 -0.00060 1.74304 A9 2.05051 -0.00010 -0.00129 0.00200 0.00071 2.05122 A10 1.85335 0.00023 0.00031 0.00070 0.00102 1.85437 A11 1.97713 -0.00002 -0.00187 0.00405 0.00218 1.97931 A12 2.05013 -0.00059 -0.00088 -0.00044 -0.00132 2.04881 A13 2.35110 -0.00330 0.00082 -0.01240 -0.01158 2.33952 A14 2.09732 -0.00072 0.00509 -0.01206 -0.00697 2.09036 A15 1.97594 0.00000 0.00381 -0.00705 -0.00324 1.97270 A16 1.96299 0.00021 0.00442 -0.00654 -0.00212 1.96086 A17 1.92735 0.00039 0.00234 -0.00170 0.00064 1.92798 A18 1.89301 -0.00014 -0.00274 0.00562 0.00287 1.89588 A19 1.88493 -0.00046 -0.00049 -0.00130 -0.00179 1.88314 A20 1.90799 -0.00108 -0.00455 0.00941 0.00487 1.91286 A21 2.09281 -0.00560 -0.00420 -0.00777 -0.01196 2.08085 A22 2.07845 0.00422 0.00355 0.00509 0.00866 2.08711 A23 2.10334 0.00137 0.00072 0.00258 0.00325 2.10659 A24 2.25449 -0.00100 -0.00177 0.00029 -0.00153 2.25296 A25 2.00287 0.00045 0.00068 -0.00014 0.00056 2.00343 A26 2.02540 0.00056 0.00106 0.00003 0.00111 2.02651 A27 1.90280 0.00001 0.00130 -0.00285 -0.00155 1.90126 A28 1.89845 0.00004 0.00058 -0.00106 -0.00048 1.89797 A29 1.91239 -0.00018 0.00065 -0.00261 -0.00196 1.91043 A30 1.91011 -0.00003 -0.00021 0.00024 0.00003 1.91014 A31 1.92192 0.00018 -0.00086 0.00297 0.00211 1.92403 A32 1.91792 -0.00002 -0.00144 0.00321 0.00177 1.91970 A33 1.91997 -0.00169 -0.00430 -0.01124 -0.01576 1.90421 A34 1.87883 0.00229 0.00216 -0.00202 -0.00026 1.87857 A35 1.91491 0.00017 0.00136 0.00941 0.01081 1.92572 A36 2.06239 -0.00317 -0.00318 -0.01565 -0.01894 2.04345 A37 1.82329 0.00303 0.00689 0.01053 0.01755 1.84084 A38 1.86010 -0.00046 -0.00252 0.01202 0.00955 1.86965 A39 1.90450 0.00006 0.00091 -0.00102 -0.00009 1.90441 A40 1.82431 -0.00047 -0.00306 0.00054 -0.00247 1.82184 A41 1.93183 0.00040 0.00210 -0.00384 -0.00178 1.93005 A42 1.98071 -0.00059 0.00021 -0.00423 -0.00410 1.97661 A43 1.91747 0.00001 0.00034 0.00254 0.00291 1.92038 A44 1.90337 0.00059 -0.00055 0.00571 0.00518 1.90855 A45 1.90409 0.00031 0.00500 -0.00277 0.00230 1.90639 A46 1.88862 0.00220 0.00585 0.00140 0.00726 1.89588 A47 1.94841 -0.00053 -0.00078 0.00550 0.00467 1.95308 A48 1.79923 -0.00199 -0.00461 0.00063 -0.00410 1.79514 A49 1.96321 0.00068 -0.00099 -0.00461 -0.00550 1.95771 A50 1.95325 -0.00067 -0.00440 -0.00048 -0.00481 1.94844 A51 2.01038 -0.00083 -0.00133 -0.00498 -0.00633 2.00405 A52 1.94109 0.00014 0.00109 0.00211 0.00326 1.94435 A53 1.96374 -0.00045 -0.00212 -0.00250 -0.00464 1.95911 A54 1.78224 0.00058 -0.00093 -0.00104 -0.00201 1.78024 A55 1.89321 0.00013 0.00166 0.00255 0.00425 1.89746 A56 1.85922 0.00064 0.00203 0.00479 0.00678 1.86600 A57 2.15477 -0.00279 -0.00016 -0.00844 -0.00851 2.14626 A58 2.13816 0.00235 -0.00030 0.00943 0.00924 2.14739 A59 1.98850 0.00055 0.00081 -0.00036 0.00047 1.98896 A60 2.10581 -0.00043 -0.00016 -0.00105 -0.00120 2.10461 A61 2.21786 -0.00049 -0.00206 0.00244 0.00039 2.21825 A62 1.95952 0.00093 0.00222 -0.00140 0.00081 1.96032 A63 2.16291 -0.00133 -0.00162 -0.00047 -0.00211 2.16081 A64 1.99015 0.00156 0.00148 0.00343 0.00493 1.99507 A65 2.13010 -0.00022 0.00014 -0.00296 -0.00281 2.12729 A66 2.09595 -0.00048 -0.00030 0.00006 -0.00025 2.09571 A67 2.06270 0.00058 0.00042 0.00125 0.00167 2.06437 A68 2.12450 -0.00010 -0.00013 -0.00132 -0.00145 2.12306 D1 -1.02705 -0.00139 0.00748 -0.03264 -0.02516 -1.05220 D2 0.80422 -0.00065 0.01007 -0.03560 -0.02554 0.77868 D3 3.03607 -0.00110 0.00855 -0.03360 -0.02505 3.01103 D4 2.87932 0.00114 -0.00657 0.03034 0.02376 2.90308 D5 0.99543 0.00054 -0.00861 0.03200 0.02340 1.01883 D6 -1.27871 0.00127 -0.00620 0.03026 0.02406 -1.25465 D7 1.10119 0.00027 -0.00455 0.01614 0.01159 1.11278 D8 2.94144 0.00089 -0.00174 0.01246 0.01071 2.95215 D9 -1.05501 0.00025 -0.00421 0.01451 0.01030 -1.04470 D10 3.12700 0.00056 -0.00250 0.01233 0.00982 3.13682 D11 1.23123 0.00016 -0.00401 0.01347 0.00947 1.24070 D12 -1.00647 0.00049 -0.00377 0.01498 0.01121 -0.99526 D13 -0.87094 -0.00000 -0.00393 0.01136 0.00743 -0.86351 D14 0.93671 0.00073 -0.00069 0.00693 0.00624 0.94295 D15 -3.07110 0.00012 -0.00298 0.00994 0.00696 -3.06414 D16 -2.97947 0.00126 -0.00863 0.03614 0.02750 -2.95197 D17 1.49133 0.00097 -0.01209 0.04206 0.02997 1.52129 D18 -0.74152 0.00125 -0.00914 0.03624 0.02710 -0.71441 D19 3.12152 -0.00018 0.00360 -0.01178 -0.00818 3.11334 D20 1.03974 -0.00018 0.00274 -0.00978 -0.00704 1.03270 D21 -1.05719 -0.00007 0.00375 -0.01149 -0.00774 -1.06492 D22 1.55555 0.00084 -0.01391 0.04202 0.02823 1.58378 D23 -2.78195 -0.00023 -0.01374 0.04210 0.02824 -2.75371 D24 -0.62503 0.00011 -0.01575 0.04610 0.03036 -0.59467 D25 -1.42830 -0.00007 0.02258 -0.07720 -0.05464 -1.48293 D26 2.83811 -0.00037 0.02388 -0.07409 -0.05022 2.78789 D27 0.75384 -0.00097 0.02197 -0.07998 -0.05799 0.69584 D28 -2.53674 0.00330 -0.00358 0.07865 0.07507 -2.46167 D29 -0.26753 -0.00030 -0.00912 0.04892 0.03985 -0.22768 D30 1.75001 0.00051 -0.01020 0.06698 0.05683 1.80684 D31 2.69828 -0.00056 0.01249 -0.03910 -0.02653 2.67175 D32 0.57413 0.00036 0.01351 -0.03388 -0.02026 0.55386 D33 -1.47277 -0.00026 0.01486 -0.03902 -0.02411 -1.49688 D34 1.23109 -0.00041 -0.01024 0.02414 0.01400 1.24509 D35 -0.93524 0.00046 -0.00701 0.04956 0.04246 -0.89277 D36 -2.99798 0.00062 -0.00703 0.03547 0.02845 -2.96952 D37 -1.77079 -0.00043 -0.01078 0.02481 0.01411 -1.75668 D38 2.34607 0.00044 -0.00755 0.05023 0.04258 2.38864 D39 0.28332 0.00061 -0.00757 0.03614 0.02856 0.31189 D40 0.14118 -0.00156 -0.01528 0.00277 -0.01239 0.12880 D41 -3.06292 0.00040 0.00064 0.01418 0.01478 -3.04814 D42 3.14105 -0.00132 -0.01451 0.00228 -0.01208 3.12897 D43 -0.06305 0.00063 0.00140 0.01369 0.01508 -0.04797 D44 3.05589 -0.00074 0.00043 -0.00884 -0.00836 3.04753 D45 -0.09278 -0.00059 0.00105 -0.00829 -0.00722 -0.10000 D46 0.05487 -0.00019 0.00028 -0.00732 -0.00701 0.04786 D47 -3.09380 -0.00004 0.00090 -0.00677 -0.00587 -3.09967 D48 3.12659 0.00091 0.01342 -0.00262 0.01095 3.13754 D49 0.04684 -0.00082 -0.00232 -0.01319 -0.01552 0.03131 D50 -0.04808 0.00115 0.01251 0.00417 0.01681 -0.03127 D51 -3.12783 -0.00058 -0.00323 -0.00640 -0.00966 -3.13749 D52 3.12853 0.00032 0.00010 0.00610 0.00621 3.13474 D53 -0.01541 0.00036 0.00124 0.00479 0.00606 -0.00935 D54 0.02037 0.00008 0.00102 -0.00076 0.00029 0.02066 D55 -3.12357 0.00012 0.00216 -0.00208 0.00015 -3.12343 D56 1.29724 0.00036 -0.00043 -0.01368 -0.01414 1.28310 D57 -2.95948 -0.00053 -0.00351 -0.01622 -0.01971 -2.97919 D58 -0.82363 -0.00017 -0.00383 -0.00989 -0.01371 -0.83734 D59 -2.91143 0.00041 0.00093 -0.01652 -0.01562 -2.92704 D60 -0.88496 -0.00048 -0.00215 -0.01905 -0.02119 -0.90615 D61 1.25089 -0.00013 -0.00247 -0.01273 -0.01519 1.23570 D62 -0.80137 0.00047 -0.00151 -0.01052 -0.01206 -0.81343 D63 1.22509 -0.00042 -0.00460 -0.01305 -0.01763 1.20747 D64 -2.92224 -0.00006 -0.00491 -0.00673 -0.01163 -2.93387 D65 1.85789 0.00147 0.00722 -0.04362 -0.03640 1.82149 D66 -0.14636 -0.00019 0.00078 -0.04437 -0.04361 -0.18997 D67 -2.25338 0.00150 0.00924 -0.04181 -0.03256 -2.28594 D68 -2.23871 -0.00126 0.00084 -0.07284 -0.07195 -2.31066 D69 2.04023 -0.00293 -0.00560 -0.07359 -0.07915 1.96107 D70 -0.06680 -0.00124 0.00286 -0.07103 -0.06811 -0.13491 D71 -0.19550 0.00036 0.00587 -0.05975 -0.05389 -0.24939 D72 -2.19975 -0.00130 -0.00058 -0.06050 -0.06110 -2.26085 D73 1.97641 0.00039 0.00788 -0.05793 -0.05005 1.92636 D74 -2.74345 -0.00126 -0.01411 0.00647 -0.00759 -2.75104 D75 -0.63751 -0.00113 -0.01409 0.00573 -0.00827 -0.64578 D76 1.32139 -0.00011 -0.01162 0.01156 -0.00002 1.32137 D77 1.46657 -0.00072 -0.01338 0.00963 -0.00374 1.46283 D78 -2.71067 -0.00059 -0.01336 0.00888 -0.00442 -2.71510 D79 -0.75177 0.00043 -0.01089 0.01471 0.00383 -0.74795 D80 -0.67707 -0.00076 -0.01355 0.00505 -0.00849 -0.68556 D81 1.42887 -0.00063 -0.01354 0.00431 -0.00917 1.41970 D82 -2.89542 0.00039 -0.01107 0.01013 -0.00092 -2.89633 D83 0.60114 -0.00037 -0.00027 0.02063 0.02037 0.62151 D84 -1.55230 0.00020 0.00131 0.02610 0.02744 -1.52485 D85 2.74669 -0.00043 -0.00088 0.02196 0.02111 2.76780 D86 2.61651 -0.00005 0.00557 0.01838 0.02402 2.64053 D87 0.46308 0.00052 0.00716 0.02384 0.03109 0.49417 D88 -1.52112 -0.00011 0.00497 0.01971 0.02476 -1.49636 D89 -1.55286 -0.00080 -0.00040 0.01301 0.01257 -1.54029 D90 2.57689 -0.00023 0.00118 0.01848 0.01964 2.59653 D91 0.59269 -0.00086 -0.00101 0.01435 0.01331 0.60600 D92 3.13855 0.00031 0.00199 0.00188 0.00388 -3.14076 D93 -0.01088 0.00000 0.00025 0.00051 0.00077 -0.01011 D94 -0.00051 0.00026 0.00076 0.00330 0.00404 0.00353 D95 3.13325 -0.00004 -0.00098 0.00193 0.00092 3.13418 D96 -0.02013 -0.00028 -0.00145 -0.00183 -0.00330 -0.02343 D97 3.12957 0.00003 0.00035 -0.00042 -0.00009 3.12948 D98 3.12908 -0.00045 -0.00212 -0.00244 -0.00455 3.12453 D99 -0.00440 -0.00014 -0.00032 -0.00103 -0.00134 -0.00574 Item Value Threshold Converged? Maximum Force 0.005600 0.002500 NO RMS Force 0.001187 0.001667 YES Maximum Displacement 0.282848 0.010000 NO RMS Displacement 0.072583 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.004801 0.000000 3 O 1.634834 1.628922 0.000000 4 O 1.599527 3.400132 2.507922 0.000000 5 O 1.616112 3.367888 2.578028 2.481668 0.000000 6 O 4.113967 1.611717 2.485061 4.658141 4.729479 7 O 3.459607 1.618757 2.485489 3.067972 4.025026 8 O 6.905201 8.037223 7.678393 5.344791 7.368387 9 O 5.703420 7.743689 6.909541 4.441363 6.176072 10 O 4.429083 5.188476 5.066613 2.943877 4.545823 11 O 1.472328 4.157060 2.558630 2.644952 2.643181 12 O 3.644352 1.470361 2.651255 4.152184 3.313860 13 O 6.341896 7.560369 7.370138 5.232021 5.792357 14 O 9.332761 9.177179 9.760121 8.387019 8.459153 15 N 6.561200 6.969273 7.150242 5.203365 6.291540 16 N 7.628212 8.064195 8.318078 6.582138 6.872536 17 C 2.638715 4.718416 3.884030 1.449722 2.985678 18 C 5.827023 6.490241 6.459220 4.316605 5.898775 19 C 3.925234 5.421736 4.864126 2.408941 4.342337 20 C 6.288138 7.516799 7.184511 4.783643 6.472798 21 C 5.174740 6.917776 6.300982 3.799451 5.411317 22 C 6.689765 7.418356 7.484812 5.510369 6.142139 23 C 8.406154 8.361534 8.865486 7.352929 7.669137 24 C 7.346813 7.206148 7.673156 6.026798 7.065611 25 C 8.209614 7.883884 8.492222 7.024407 7.710984 26 H 2.189323 3.533534 2.809991 3.367266 0.974365 27 H 4.163376 2.177885 2.579678 4.614653 5.079677 28 H 4.325905 2.162124 3.361823 3.856126 4.665290 29 H 7.816466 8.800929 8.542568 6.244271 8.217790 30 H 5.449437 7.787712 6.801476 4.398799 5.881822 31 H 7.950941 8.570068 8.747340 7.033835 7.046789 32 H 2.875775 5.421279 4.318848 2.080248 3.391913 33 H 2.899410 4.853188 4.175605 2.086715 2.612646 34 H 6.341608 6.660698 6.761436 4.787376 6.581515 35 H 4.112892 5.458001 4.858866 2.570101 4.883049 36 H 7.109092 8.391414 8.082460 5.673316 7.117342 37 H 5.250681 7.119374 6.503252 4.062104 5.177861 38 H 7.433728 7.069898 7.601837 6.049708 7.360321 39 H 8.949764 8.302553 9.071994 7.789667 8.475557 6 7 8 9 10 6 O 0.000000 7 O 2.584167 0.000000 8 O 9.196304 6.795155 0.000000 9 O 8.956844 6.926773 2.634137 0.000000 10 O 6.577065 4.144273 3.247914 3.613745 0.000000 11 O 4.911360 4.701190 7.545527 5.952477 5.516339 12 O 2.577283 2.640482 8.691903 8.391355 5.585754 13 O 9.118700 6.872230 4.280821 4.200890 3.112257 14 O 10.623436 8.474378 7.537183 8.517236 6.062578 15 N 8.399653 5.900926 3.623727 4.786356 2.347465 16 N 9.602966 7.332864 5.649928 6.295672 4.204846 17 C 6.071441 4.282406 4.503627 3.261482 2.399323 18 C 7.836476 5.314621 2.431493 3.647972 1.414718 19 C 6.727230 4.540953 3.040641 2.488708 1.434410 20 C 8.840624 6.421128 1.418365 2.436093 2.404457 21 C 8.255937 6.063942 2.402519 1.409175 2.353549 22 C 8.952058 6.599973 4.385679 4.932406 3.014282 23 C 9.819768 7.550748 6.351676 7.389734 4.896946 24 C 8.543662 6.044244 4.499379 6.040809 3.265640 25 C 9.235694 6.858522 5.755692 7.194560 4.416832 26 H 4.727484 4.519675 8.342720 7.097251 5.490136 27 H 0.974954 2.740977 8.997278 8.750345 6.635048 28 H 2.983271 0.975037 7.032378 7.455270 4.356379 29 H 9.956100 7.495967 0.968288 3.447712 3.924734 30 H 9.004485 7.156787 3.597111 0.968725 4.097001 31 H 10.144366 7.988339 6.328519 6.666203 4.895710 32 H 6.656316 5.120422 4.794969 2.970433 3.338575 33 H 6.340465 4.589295 5.000723 3.806191 2.557374 34 H 7.869313 5.300297 2.388531 4.224788 2.069457 35 H 6.571996 4.434635 2.910339 2.627302 2.091080 36 H 9.776103 7.348148 2.089937 2.950891 3.227360 37 H 8.558425 6.439802 3.295700 2.086446 2.713252 38 H 8.275853 5.744955 4.343782 6.181049 3.364935 39 H 9.554449 7.242586 6.530008 8.148503 5.259527 11 12 13 14 15 11 O 0.000000 12 O 4.876744 0.000000 13 O 7.266347 7.485569 0.000000 14 O 10.619712 8.598191 4.576990 0.000000 15 N 7.709780 7.027126 2.308693 4.067389 0.000000 16 N 8.794292 7.709554 2.288945 2.289480 2.338260 17 C 3.378144 5.237970 4.078531 7.790553 4.486877 18 C 6.851738 6.842077 2.801277 5.529630 1.466648 19 C 4.699881 6.021377 3.585294 7.279220 3.507698 20 C 7.043087 7.971035 2.872398 6.454315 2.584227 21 C 5.752373 7.412414 2.986086 7.197283 3.472949 22 C 7.780146 7.286804 1.219706 3.599155 1.405750 23 C 9.679180 7.936291 3.625870 1.217718 2.852668 24 C 8.605284 7.187288 3.551636 3.578296 1.385326 25 C 9.523810 7.634097 4.074784 2.398883 2.411654 26 H 2.917773 3.259234 6.607612 9.034902 7.156332 27 H 4.782110 3.412803 9.345747 11.117098 8.589139 28 H 5.628056 2.772317 6.988641 8.050546 5.782677 29 H 8.499160 9.409700 4.597726 7.440755 3.766722 30 H 5.521157 8.400237 4.463236 8.943259 5.390988 31 H 9.053616 8.114289 2.476162 2.486452 3.245901 32 H 3.109104 6.012424 4.636092 8.668971 5.335522 33 H 3.775756 5.059207 3.502951 7.108848 4.246727 34 H 7.378979 7.127774 3.837606 5.928392 2.052335 35 H 4.752162 6.292593 4.584095 8.099850 4.179175 36 H 7.854635 8.719239 2.531122 6.073403 2.663629 37 H 5.846151 7.419083 2.263000 6.749952 3.467040 38 H 8.685470 7.213680 4.388155 4.512946 2.083384 39 H 10.307548 8.020652 5.158667 2.707056 3.394904 16 17 18 19 20 16 N 0.000000 17 C 5.764377 0.000000 18 C 3.695534 3.602792 0.000000 19 C 5.234179 1.510148 2.328157 0.000000 20 C 4.409521 3.746900 1.562325 2.394917 0.000000 21 C 4.991880 2.549999 2.424206 1.543315 1.538365 22 C 1.382912 4.584350 2.477979 3.923818 3.082688 23 C 1.415781 6.734860 4.314684 6.124644 5.280829 24 C 2.676201 5.560792 2.465010 4.592654 3.744587 25 C 2.387866 6.570150 3.728973 5.762364 4.915735 26 H 7.574032 3.941288 6.837475 5.315621 7.435674 27 H 9.980432 6.060343 7.873941 6.644695 8.778280 28 H 7.144821 4.925728 5.375200 5.017806 6.642479 29 H 5.708277 5.405892 2.842609 3.932484 1.956179 30 H 6.675799 3.163997 4.346984 2.851348 3.243978 31 H 1.016305 6.134612 4.496562 5.777231 5.018995 32 H 6.551402 1.097046 4.376863 2.141726 4.161921 33 H 5.105794 1.093725 3.707741 2.149311 3.979820 34 H 4.388819 4.316110 1.096730 2.952671 2.156996 35 H 6.137883 2.150359 2.810607 1.098637 2.798153 36 H 4.027107 4.518157 2.220170 3.325758 1.094478 37 H 4.474672 2.663685 2.835501 2.159946 2.132076 38 H 3.760341 5.754016 2.575120 4.666442 3.906588 39 H 3.380497 7.466153 4.591496 6.644811 5.828889 21 22 23 24 25 21 C 0.000000 22 C 3.616301 0.000000 23 C 6.061465 2.526990 0.000000 24 C 4.762076 2.425626 2.432854 0.000000 25 C 5.881557 2.855136 1.458985 1.348446 0.000000 26 H 6.363955 6.948543 8.329725 7.873765 8.431373 27 H 8.175376 9.221498 10.241853 8.781721 9.585148 28 H 6.485036 6.550807 7.182926 5.705913 6.409706 29 H 3.219844 4.567910 6.293176 4.469584 5.652496 30 H 1.939887 5.347962 7.859789 6.698582 7.792355 31 H 5.421769 2.030723 2.074563 3.692328 3.310578 32 H 2.728448 5.333129 7.622396 6.496661 7.524070 33 H 2.875457 4.058625 6.137654 5.338360 6.176973 34 H 3.211064 3.340385 4.721564 2.472561 3.819749 35 H 2.170836 4.826868 6.914977 5.107062 6.368456 36 H 2.192287 2.817997 4.974271 3.833846 4.815670 37 H 1.094996 3.175452 5.697636 4.840300 5.781844 38 H 4.998484 3.367495 3.437834 1.086997 2.132680 39 H 6.854531 3.938994 2.191343 2.127614 1.083918 26 27 28 29 30 26 H 0.000000 27 H 5.169190 0.000000 28 H 5.128552 3.277956 0.000000 29 H 9.190597 9.772468 7.640476 0.000000 30 H 6.749082 8.811679 7.763161 4.402681 0.000000 31 H 7.682609 10.560875 7.848212 6.411574 6.930267 32 H 4.254155 6.556447 5.852177 5.731121 2.590214 33 H 3.540631 6.489683 5.122680 5.823785 3.647181 34 H 7.512749 7.841497 5.265544 2.624209 5.027913 35 H 5.832471 6.339023 4.966052 3.839446 3.097418 36 H 8.054955 9.767309 7.517724 2.211701 3.658845 37 H 6.083978 8.582145 6.839790 3.976138 2.223362 38 H 8.185791 8.436145 5.357081 4.281860 6.918310 39 H 9.157297 9.924443 6.670158 6.357427 8.782415 31 32 33 34 35 31 H 0.000000 32 H 6.833616 0.000000 33 H 5.356122 1.794472 0.000000 34 H 5.287038 5.091583 4.580181 0.000000 35 H 6.756432 2.550101 3.052981 3.062330 0.000000 36 H 4.529661 4.875255 4.555452 2.854344 3.853528 37 H 4.728332 2.825251 2.574838 3.820665 3.055747 38 H 4.775900 6.696699 5.719418 2.114255 4.953583 39 H 4.225561 8.454044 7.111077 4.485043 7.161066 36 37 38 39 36 H 0.000000 37 H 2.343156 0.000000 38 H 4.194803 5.297660 0.000000 39 H 5.766628 6.821279 2.491254 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.202595 0.827265 -0.933613 2 15 0 -3.777899 -1.690080 0.602885 3 8 0 -4.054436 -0.196525 0.014491 4 8 0 -1.880959 1.052450 -0.061227 5 8 0 -2.629051 -0.093958 -2.131199 6 8 0 -5.137075 -1.922515 1.437298 7 8 0 -2.629894 -1.350841 1.692553 8 8 0 2.706733 2.843228 2.015543 9 8 0 1.406840 4.035991 0.059456 10 8 0 0.924636 0.501962 0.640207 11 8 0 -4.017222 1.997003 -1.302185 12 8 0 -3.496510 -2.760458 -0.365141 13 8 0 3.100169 0.560762 -1.584594 14 8 0 5.023449 -3.573604 -1.188549 15 7 0 3.075444 -0.428275 0.501373 16 7 0 4.048895 -1.506785 -1.330749 17 6 0 -0.715947 1.668381 -0.665436 18 6 0 2.259892 0.641109 1.086479 19 6 0 0.367173 1.797533 0.378938 20 6 0 2.703694 2.111520 0.800491 21 6 0 1.568830 2.644270 -0.091039 22 6 0 3.375240 -0.389770 -0.871496 23 6 0 4.435097 -2.670194 -0.622397 24 6 0 3.396229 -1.539106 1.264445 25 6 0 4.049286 -2.616434 0.783625 26 1 0 -3.331551 -0.478395 -2.686257 27 1 0 -5.344884 -1.172041 2.023931 28 1 0 -2.223120 -2.171827 2.026037 29 1 0 3.586174 2.775662 2.415044 30 1 0 0.935343 4.366751 -0.719463 31 1 0 4.275359 -1.490450 -2.321367 32 1 0 -0.993123 2.665513 -1.029322 33 1 0 -0.367328 1.050216 -1.497644 34 1 0 2.316607 0.491942 2.171536 35 1 0 -0.047063 2.232451 1.298862 36 1 0 3.672074 2.159274 0.292709 37 1 0 1.814550 2.364429 -1.120760 38 1 0 3.081211 -1.474837 2.302807 39 1 0 4.292366 -3.462864 1.415564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2498781 0.1057905 0.0870430 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2813.7855465048 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.42823414 A.U. after 16 cycles Convg = 0.7678D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006059872 RMS 0.001099153 Step number 8 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.40D-01 RLast= 2.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00454 0.00558 0.01014 0.01342 Eigenvalues --- 0.01393 0.02046 0.02425 0.02499 0.02589 Eigenvalues --- 0.02655 0.02666 0.02736 0.02796 0.02857 Eigenvalues --- 0.03117 0.03215 0.03593 0.03661 0.04298 Eigenvalues --- 0.05085 0.05150 0.05284 0.05333 0.05378 Eigenvalues --- 0.05412 0.05455 0.05521 0.05591 0.05755 Eigenvalues --- 0.05809 0.06092 0.06244 0.06796 0.07903 Eigenvalues --- 0.08625 0.10008 0.11620 0.13132 0.13699 Eigenvalues --- 0.13820 0.13883 0.14654 0.14764 0.15613 Eigenvalues --- 0.15695 0.15985 0.15998 0.16001 0.16001 Eigenvalues --- 0.16005 0.16013 0.16048 0.16361 0.17406 Eigenvalues --- 0.18123 0.19663 0.20304 0.21282 0.21457 Eigenvalues --- 0.21957 0.22047 0.22111 0.22399 0.23617 Eigenvalues --- 0.24049 0.24585 0.24924 0.25007 0.25359 Eigenvalues --- 0.25454 0.27144 0.27395 0.28006 0.33389 Eigenvalues --- 0.33608 0.33924 0.34291 0.34302 0.34766 Eigenvalues --- 0.35877 0.38510 0.38754 0.41045 0.41508 Eigenvalues --- 0.44222 0.48543 0.49246 0.50231 0.51193 Eigenvalues --- 0.51354 0.51445 0.54713 0.55690 0.56975 Eigenvalues --- 0.61022 0.62693 0.64044 0.74601 0.77074 Eigenvalues --- 0.77180 0.81106 0.91839 0.93834 0.93893 Eigenvalues --- 0.95451 0.96078 0.98416 0.99902 0.99982 Eigenvalues --- 1.036531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.587 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.76981 0.24162 0.03294 -0.04438 Cosine: 0.792 > 0.710 Length: 1.153 GDIIS step was calculated using 4 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03675864 RMS(Int)= 0.00038525 Iteration 2 RMS(Cart)= 0.00063965 RMS(Int)= 0.00007240 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00007240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08939 -0.00234 0.00092 0.00351 0.00443 3.09381 R2 3.02267 -0.00310 0.00104 0.00062 0.00166 3.02433 R3 3.05401 -0.00245 0.00083 0.00379 0.00462 3.05863 R4 2.78230 -0.00075 0.00009 0.00025 0.00034 2.78263 R5 3.07822 -0.00247 0.00099 0.00281 0.00380 3.08201 R6 3.04570 -0.00309 0.00091 0.00283 0.00374 3.04944 R7 3.05901 -0.00311 0.00095 0.00310 0.00405 3.06306 R8 2.77858 -0.00073 0.00016 -0.00011 0.00004 2.77862 R9 2.73958 -0.00098 0.00069 0.00258 0.00327 2.74284 R10 1.84128 -0.00220 0.00089 -0.00099 -0.00010 1.84119 R11 1.84240 -0.00224 0.00086 -0.00085 0.00001 1.84241 R12 1.84255 -0.00251 0.00100 -0.00153 -0.00053 1.84202 R13 2.68032 0.00052 -0.00155 0.00625 0.00471 2.68503 R14 1.82980 -0.00007 -0.00011 -0.00029 -0.00040 1.82940 R15 2.66296 0.00134 0.00006 0.00146 0.00153 2.66448 R16 1.83062 -0.00006 -0.00017 -0.00007 -0.00023 1.83039 R17 2.67343 0.00104 -0.00035 0.00059 0.00021 2.67364 R18 2.71064 0.00039 0.00074 -0.00114 -0.00033 2.71032 R19 2.30491 0.00034 -0.00050 0.00207 0.00158 2.30649 R20 2.30115 0.00013 -0.00028 0.00060 0.00032 2.30148 R21 2.77156 0.00243 0.00139 0.00214 0.00353 2.77510 R22 2.65648 -0.00006 0.00184 -0.00377 -0.00192 2.65456 R23 2.61789 -0.00118 0.00027 -0.00083 -0.00056 2.61733 R24 2.61333 -0.00211 0.00086 -0.00273 -0.00186 2.61147 R25 2.67544 -0.00182 0.00076 0.00055 0.00131 2.67675 R26 1.92054 -0.00162 0.00093 -0.00168 -0.00075 1.91979 R27 2.85377 0.00028 -0.00060 0.00141 0.00082 2.85458 R28 2.07312 -0.00009 0.00011 -0.00064 -0.00053 2.07259 R29 2.06684 -0.00001 -0.00004 0.00003 -0.00002 2.06683 R30 2.95237 0.00041 0.00187 -0.00595 -0.00418 2.94819 R31 2.07252 -0.00015 0.00015 -0.00124 -0.00109 2.07143 R32 2.91644 -0.00015 0.00041 -0.00019 0.00030 2.91674 R33 2.07612 -0.00004 0.00014 -0.00079 -0.00065 2.07548 R34 2.90709 0.00079 -0.00009 0.00191 0.00180 2.90889 R35 2.06826 -0.00094 0.00009 -0.00186 -0.00176 2.06650 R36 2.06924 -0.00081 -0.00082 0.00061 -0.00021 2.06904 R37 2.75708 -0.00267 0.00105 -0.00307 -0.00204 2.75505 R38 2.54819 0.00011 -0.00016 0.00088 0.00070 2.54890 R39 2.05413 -0.00154 0.00106 -0.00167 -0.00061 2.05351 R40 2.04831 -0.00156 0.00102 -0.00174 -0.00071 2.04759 A1 1.77460 0.00039 -0.00070 -0.00027 -0.00098 1.77362 A2 1.83144 0.00023 -0.00070 0.00148 0.00076 1.83220 A3 1.93308 0.00006 -0.00007 0.00103 0.00097 1.93405 A4 1.76315 0.00047 -0.00085 0.00081 -0.00006 1.76309 A5 2.07356 -0.00031 0.00091 -0.00084 0.00007 2.07363 A6 2.05300 -0.00064 0.00105 -0.00182 -0.00077 2.05223 A7 1.74779 0.00009 -0.00049 -0.00186 -0.00236 1.74543 A8 1.74304 0.00073 -0.00094 0.00080 -0.00015 1.74289 A9 2.05122 -0.00000 0.00044 0.00024 0.00069 2.05190 A10 1.85437 0.00003 -0.00052 0.00158 0.00103 1.85540 A11 1.97931 -0.00020 0.00023 0.00164 0.00187 1.98118 A12 2.04881 -0.00049 0.00097 -0.00232 -0.00136 2.04745 A13 2.33952 -0.00277 0.00311 -0.01663 -0.01352 2.32600 A14 2.09036 -0.00048 -0.00011 -0.00635 -0.00647 2.08389 A15 1.97270 0.00009 -0.00065 -0.00124 -0.00189 1.97081 A16 1.96086 0.00014 -0.00117 0.00079 -0.00039 1.96048 A17 1.92798 0.00004 -0.00150 0.00172 0.00022 1.92820 A18 1.89588 -0.00097 -0.00007 -0.00146 -0.00153 1.89435 A19 1.88314 -0.00013 0.00074 -0.00191 -0.00117 1.88197 A20 1.91286 0.00016 -0.00021 0.00170 0.00103 1.91388 A21 2.08085 0.00606 0.00298 0.00611 0.00906 2.08991 A22 2.08711 -0.00438 -0.00249 -0.00553 -0.00804 2.07907 A23 2.10659 -0.00170 -0.00062 -0.00125 -0.00186 2.10473 A24 2.25296 -0.00008 0.00113 -0.00126 -0.00011 2.25284 A25 2.00343 0.00024 -0.00048 0.00112 0.00062 2.00405 A26 2.02651 -0.00016 -0.00069 0.00030 -0.00040 2.02611 A27 1.90126 0.00044 -0.00005 0.00018 0.00012 1.90138 A28 1.89797 -0.00009 -0.00004 -0.00089 -0.00093 1.89705 A29 1.91043 -0.00012 0.00027 -0.00114 -0.00087 1.90956 A30 1.91014 -0.00016 0.00015 -0.00113 -0.00099 1.90915 A31 1.92403 -0.00013 -0.00023 0.00167 0.00144 1.92548 A32 1.91970 0.00006 -0.00008 0.00127 0.00118 1.92088 A33 1.90421 -0.00063 0.00394 -0.00614 -0.00202 1.90219 A34 1.87857 -0.00052 0.00014 0.00370 0.00355 1.88212 A35 1.92572 0.00012 -0.00218 0.00191 -0.00019 1.92553 A36 2.04345 0.00370 0.00484 0.00302 0.00803 2.05148 A37 1.84084 -0.00169 -0.00536 -0.00023 -0.00569 1.83514 A38 1.86965 -0.00108 -0.00207 -0.00218 -0.00418 1.86546 A39 1.90441 0.00035 -0.00028 0.00136 0.00115 1.90556 A40 1.82184 0.00043 0.00040 0.00537 0.00564 1.82748 A41 1.93005 -0.00030 0.00058 -0.00312 -0.00253 1.92751 A42 1.97661 -0.00047 0.00114 -0.00691 -0.00566 1.97096 A43 1.92038 0.00010 -0.00063 0.00057 -0.00010 1.92028 A44 1.90855 -0.00010 -0.00114 0.00283 0.00166 1.91021 A45 1.90639 -0.00028 -0.00134 -0.00044 -0.00170 1.90468 A46 1.89588 -0.00017 -0.00275 0.00373 0.00107 1.89695 A47 1.95308 -0.00014 -0.00029 0.00070 0.00034 1.95342 A48 1.79514 0.00045 0.00058 0.00245 0.00261 1.79775 A49 1.95771 0.00027 0.00169 -0.00173 0.00009 1.95779 A50 1.94844 -0.00010 0.00203 -0.00440 -0.00224 1.94621 A51 2.00405 -0.00074 0.00216 -0.01075 -0.00850 1.99555 A52 1.94435 0.00071 -0.00090 0.00316 0.00239 1.94674 A53 1.95911 -0.00022 0.00203 -0.00684 -0.00488 1.95423 A54 1.78024 -0.00025 -0.00043 0.00490 0.00419 1.78443 A55 1.89746 0.00052 -0.00124 0.00506 0.00380 1.90126 A56 1.86600 0.00002 -0.00214 0.00680 0.00469 1.87069 A57 2.14626 0.00268 0.00202 -0.00076 0.00114 2.14740 A58 2.14739 -0.00364 -0.00162 -0.00053 -0.00228 2.14512 A59 1.98896 0.00099 -0.00067 0.00244 0.00170 1.99066 A60 2.10461 -0.00025 0.00037 -0.00098 -0.00061 2.10400 A61 2.21825 -0.00013 0.00071 0.00033 0.00104 2.21929 A62 1.96032 0.00039 -0.00108 0.00066 -0.00043 1.95990 A63 2.16081 0.00070 0.00081 0.00079 0.00160 2.16241 A64 1.99507 -0.00019 -0.00199 0.00327 0.00128 1.99636 A65 2.12729 -0.00050 0.00118 -0.00407 -0.00289 2.12440 A66 2.09571 -0.00029 0.00034 -0.00098 -0.00066 2.09505 A67 2.06437 0.00025 -0.00076 0.00234 0.00159 2.06596 A68 2.12306 0.00003 0.00042 -0.00138 -0.00095 2.12211 D1 -1.05220 -0.00136 0.00427 -0.03626 -0.03199 -1.08419 D2 0.77868 -0.00066 0.00288 -0.03506 -0.03217 0.74651 D3 3.01103 -0.00126 0.00366 -0.03565 -0.03199 2.97904 D4 2.90308 0.00108 -0.00452 0.03393 0.02943 2.93250 D5 1.01883 0.00060 -0.00329 0.03221 0.02891 1.04774 D6 -1.25465 0.00127 -0.00460 0.03456 0.02995 -1.22469 D7 1.11278 0.00017 -0.00131 0.01510 0.01378 1.12656 D8 2.95215 0.00080 -0.00258 0.01548 0.01292 2.96507 D9 -1.04470 0.00033 -0.00136 0.01377 0.01241 -1.03229 D10 3.13682 0.00045 -0.00199 0.01318 0.01121 -3.13516 D11 1.24070 0.00022 -0.00102 0.01179 0.01074 1.25145 D12 -0.99526 0.00027 -0.00181 0.01400 0.01219 -0.98308 D13 -0.86351 -0.00004 -0.00040 0.00872 0.00831 -0.85520 D14 0.94295 0.00078 -0.00174 0.00934 0.00760 0.95055 D15 -3.06414 0.00000 -0.00074 0.00878 0.00805 -3.05608 D16 -2.95197 0.00112 -0.00454 0.03777 0.03324 -2.91873 D17 1.52129 0.00076 -0.00353 0.03910 0.03556 1.55686 D18 -0.71441 0.00139 -0.00411 0.03726 0.03315 -0.68127 D19 3.11334 -0.00019 0.00060 -0.01253 -0.01193 3.10142 D20 1.03270 -0.00020 0.00049 -0.01075 -0.01026 1.02244 D21 -1.06492 -0.00015 0.00045 -0.01107 -0.01062 -1.07554 D22 1.58378 0.00014 -0.00128 0.03390 0.03279 1.61657 D23 -2.75371 0.00045 -0.00275 0.03845 0.03554 -2.71817 D24 -0.59467 0.00010 -0.00228 0.03596 0.03368 -0.56099 D25 -1.48293 -0.00054 0.00662 -0.06775 -0.06125 -1.54418 D26 2.78789 -0.00024 0.00639 -0.06921 -0.06272 2.72517 D27 0.69584 -0.00062 0.00837 -0.07542 -0.06702 0.62882 D28 -2.46167 -0.00317 -0.01063 0.00383 -0.00679 -2.46846 D29 -0.22768 0.00069 -0.00164 0.00602 0.00440 -0.22329 D30 1.80684 -0.00083 -0.00519 0.00657 0.00132 1.80816 D31 2.67175 -0.00063 0.00330 -0.02341 -0.02016 2.65158 D32 0.55386 -0.00049 0.00187 -0.01900 -0.01728 0.53658 D33 -1.49688 -0.00047 0.00270 -0.02380 -0.02114 -1.51802 D34 1.24509 0.00039 -0.00405 0.00849 0.00425 1.24934 D35 -0.89277 -0.00112 -0.01134 0.00638 -0.00481 -0.89758 D36 -2.96952 -0.00071 -0.00759 0.00752 -0.00006 -2.96958 D37 -1.75668 0.00068 -0.00281 0.01397 0.01098 -1.74570 D38 2.38864 -0.00082 -0.01010 0.01186 0.00192 2.39056 D39 0.31189 -0.00042 -0.00634 0.01299 0.00667 0.31856 D40 0.12880 -0.00017 0.00369 -0.01761 -0.01395 0.11485 D41 -3.04814 0.00059 -0.00102 0.01806 0.01709 -3.03105 D42 3.12897 -0.00068 0.00230 -0.02350 -0.02127 3.10770 D43 -0.04797 0.00008 -0.00241 0.01218 0.00977 -0.03820 D44 3.04753 0.00032 0.00057 -0.00831 -0.00772 3.03981 D45 -0.10000 0.00021 0.00015 -0.00908 -0.00891 -0.10891 D46 0.04786 -0.00002 0.00155 -0.00334 -0.00182 0.04604 D47 -3.09967 -0.00013 0.00112 -0.00412 -0.00301 -3.10268 D48 3.13754 0.00075 -0.00248 0.01963 0.01710 -3.12854 D49 0.03131 -0.00016 0.00209 -0.01606 -0.01397 0.01735 D50 -0.03127 0.00077 -0.00396 0.02695 0.02295 -0.00832 D51 -3.13749 -0.00014 0.00061 -0.00875 -0.00812 3.13757 D52 3.13474 0.00003 -0.00078 0.00616 0.00538 3.14011 D53 -0.00935 0.00020 -0.00060 0.00940 0.00878 -0.00057 D54 0.02066 0.00001 0.00071 -0.00124 -0.00054 0.02012 D55 -3.12343 0.00017 0.00090 0.00199 0.00287 -3.12056 D56 1.28310 -0.00021 0.00425 -0.01662 -0.01233 1.27077 D57 -2.97919 0.00027 0.00525 -0.01319 -0.00796 -2.98715 D58 -0.83734 -0.00012 0.00411 -0.01398 -0.00987 -0.84721 D59 -2.92704 -0.00015 0.00425 -0.01825 -0.01397 -2.94101 D60 -0.90615 0.00033 0.00526 -0.01482 -0.00960 -0.91574 D61 1.23570 -0.00006 0.00412 -0.01562 -0.01151 1.22420 D62 -0.81343 -0.00026 0.00409 -0.01635 -0.01222 -0.82566 D63 1.20747 0.00022 0.00509 -0.01292 -0.00785 1.19961 D64 -2.93387 -0.00017 0.00395 -0.01371 -0.00977 -2.94364 D65 1.82149 -0.00048 -0.00242 0.01467 0.01221 1.83369 D66 -0.18997 -0.00039 0.00103 0.00940 0.01041 -0.17955 D67 -2.28594 -0.00068 -0.00259 0.01402 0.01145 -2.27449 D68 -2.31066 0.00090 0.00660 0.01168 0.01826 -2.29240 D69 1.96107 0.00099 0.01006 0.00641 0.01646 1.97754 D70 -0.13491 0.00070 0.00644 0.01103 0.01750 -0.11740 D71 -0.24939 0.00023 0.00114 0.01164 0.01280 -0.23660 D72 -2.26085 0.00031 0.00459 0.00637 0.01100 -2.24984 D73 1.92636 0.00003 0.00097 0.01099 0.01204 1.93840 D74 -2.75104 0.00005 -0.00075 0.02236 0.02166 -2.72938 D75 -0.64578 0.00038 -0.00100 0.02386 0.02290 -0.62288 D76 1.32137 0.00048 -0.00408 0.03559 0.03153 1.35290 D77 1.46283 -0.00039 -0.00128 0.02098 0.01972 1.48254 D78 -2.71510 -0.00007 -0.00153 0.02248 0.02096 -2.69414 D79 -0.74795 0.00004 -0.00461 0.03421 0.02959 -0.71836 D80 -0.68556 -0.00012 -0.00041 0.02297 0.02256 -0.66300 D81 1.41970 0.00021 -0.00066 0.02447 0.02380 1.44350 D82 -2.89633 0.00031 -0.00374 0.03620 0.03243 -2.86391 D83 0.62151 -0.00045 0.00411 -0.03013 -0.02602 0.59549 D84 -1.52485 0.00021 0.00227 -0.02193 -0.01967 -1.54452 D85 2.76780 -0.00026 0.00465 -0.03214 -0.02746 2.74034 D86 2.64053 -0.00062 0.00167 -0.02790 -0.02624 2.61430 D87 0.49417 0.00004 -0.00017 -0.01970 -0.01989 0.47428 D88 -1.49636 -0.00043 0.00221 -0.02991 -0.02768 -1.52404 D89 -1.54029 -0.00008 0.00503 -0.03068 -0.02570 -1.56599 D90 2.59653 0.00058 0.00319 -0.02248 -0.01935 2.57718 D91 0.60600 0.00011 0.00557 -0.03269 -0.02714 0.57886 D92 -3.14076 0.00008 -0.00043 0.00491 0.00448 -3.13628 D93 -0.01011 0.00011 -0.00008 0.00257 0.00249 -0.00762 D94 0.00353 -0.00010 -0.00063 0.00142 0.00080 0.00433 D95 3.13418 -0.00007 -0.00028 -0.00092 -0.00119 3.13298 D96 -0.02343 -0.00001 0.00012 -0.00399 -0.00386 -0.02730 D97 3.12948 -0.00005 -0.00024 -0.00159 -0.00182 3.12766 D98 3.12453 0.00010 0.00058 -0.00319 -0.00260 3.12193 D99 -0.00574 0.00006 0.00023 -0.00079 -0.00056 -0.00630 Item Value Threshold Converged? Maximum Force 0.006060 0.002500 NO RMS Force 0.001099 0.001667 YES Maximum Displacement 0.179702 0.010000 NO RMS Displacement 0.036791 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.000116 0.000000 3 O 1.637176 1.630932 0.000000 4 O 1.600408 3.405482 2.509428 0.000000 5 O 1.618559 3.346535 2.582581 2.484178 0.000000 6 O 4.115482 1.613694 2.485655 4.661518 4.719599 7 O 3.458478 1.620900 2.488507 3.072941 3.997553 8 O 6.934621 8.106170 7.721929 5.377947 7.396427 9 O 5.697253 7.758509 6.903846 4.441916 6.191546 10 O 4.430012 5.222726 5.080962 2.938933 4.555627 11 O 1.472505 4.156670 2.561598 2.645926 2.644843 12 O 3.631289 1.470384 2.653574 4.159063 3.279747 13 O 6.312762 7.546271 7.353956 5.214210 5.754786 14 O 9.284366 9.124732 9.716913 8.341445 8.406079 15 N 6.549342 6.991958 7.156177 5.189285 6.279810 16 N 7.590484 8.033085 8.290027 6.548884 6.829134 17 C 2.636006 4.733112 3.888670 1.451451 2.998665 18 C 5.827134 6.532988 6.477786 4.314887 5.901413 19 C 3.924959 5.448989 4.872109 2.410792 4.354239 20 C 6.287444 7.555605 7.199902 4.787740 6.474946 21 C 5.168301 6.942398 6.304752 3.799217 5.419589 22 C 6.672017 7.419246 7.480812 5.495937 6.120929 23 C 8.367255 8.328785 8.835190 7.314499 7.627164 24 C 7.328734 7.223394 7.672042 6.002028 7.049520 25 C 8.181008 7.876441 8.476084 6.990621 7.683210 26 H 2.190266 3.515438 2.819291 3.369928 0.974313 27 H 4.165834 2.179433 2.575588 4.613991 5.072447 28 H 4.309914 2.164015 3.361669 3.846719 4.610704 29 H 7.849506 8.888198 8.598402 6.282284 8.244721 30 H 5.479369 7.834222 6.832360 4.437134 5.929627 31 H 7.905189 8.521655 8.708594 6.997140 6.992019 32 H 2.865980 5.423333 4.309841 2.080863 3.406544 33 H 2.898927 4.873478 4.190137 2.087589 2.628779 34 H 6.354857 6.724604 6.795100 4.796298 6.595062 35 H 4.114016 5.487319 4.863920 2.575428 4.894418 36 H 7.091035 8.415473 8.083704 5.663302 7.099030 37 H 5.231973 7.140944 6.501770 4.053587 5.178668 38 H 7.424862 7.108426 7.612702 6.030691 7.355320 39 H 8.919125 8.293396 9.053031 7.751545 8.447590 6 7 8 9 10 6 O 0.000000 7 O 2.588466 0.000000 8 O 9.260271 6.871338 0.000000 9 O 8.959974 6.949201 2.630627 0.000000 10 O 6.601318 4.166506 3.256227 3.610262 0.000000 11 O 4.921111 4.713116 7.563488 5.927139 5.506221 12 O 2.580562 2.641277 8.771051 8.418837 5.642512 13 O 9.104814 6.852107 4.315580 4.276284 3.122806 14 O 10.566174 8.391913 7.544120 8.564892 6.054713 15 N 8.417365 5.906366 3.622517 4.802003 2.347401 16 N 9.569795 7.280201 5.664101 6.350445 4.203742 17 C 6.081075 4.296680 4.522678 3.260558 2.400523 18 C 7.872350 5.350566 2.430161 3.643502 1.414832 19 C 6.745183 4.569286 3.061180 2.482744 1.434238 20 C 8.873988 6.462738 1.420856 2.439527 2.405820 21 C 8.272152 6.092137 2.406210 1.409983 2.358672 22 C 8.950635 6.584189 4.399768 4.982851 3.023396 23 C 9.782619 7.488497 6.356273 7.430639 4.890393 24 C 8.554327 6.035077 4.486776 6.043443 3.254570 25 C 9.221799 6.818190 5.747975 7.211442 4.406228 26 H 4.722916 4.497359 8.370348 7.106817 5.504709 27 H 0.974961 2.748131 9.052239 8.742201 6.644954 28 H 3.004230 0.974754 7.107630 7.472253 4.368349 29 H 10.042427 7.593538 0.968078 3.434090 3.943859 30 H 9.042830 7.210792 3.591164 0.968601 4.114199 31 H 10.095212 7.922175 6.349828 6.736352 4.896016 32 H 6.652357 5.129546 4.815278 2.973012 3.339927 33 H 6.358425 4.600728 5.006832 3.805535 2.565166 34 H 7.926035 5.359754 2.378947 4.206555 2.068979 35 H 6.589934 4.473861 2.951438 2.612809 2.088879 36 H 9.797350 7.376064 2.091624 2.963751 3.224019 37 H 8.572325 6.464449 3.297124 2.083722 2.737950 38 H 8.306403 5.758850 4.320525 6.163632 3.351293 39 H 9.537232 7.195735 6.514803 8.155975 5.244495 11 12 13 14 15 11 O 0.000000 12 O 4.858932 0.000000 13 O 7.228853 7.476936 0.000000 14 O 10.569429 8.567010 4.575678 0.000000 15 N 7.688285 7.073984 2.309208 4.068243 0.000000 16 N 8.751978 7.694540 2.287377 2.289843 2.337872 17 C 3.360411 5.259206 4.076738 7.777572 4.481512 18 C 6.839649 6.905696 2.813062 5.531261 1.468517 19 C 4.685741 6.061930 3.608753 7.280549 3.510906 20 C 7.027546 8.023212 2.906948 6.474557 2.590213 21 C 5.726553 7.450259 3.042749 7.233254 3.489277 22 C 7.754349 7.303667 1.220541 3.598593 1.404731 23 C 9.636890 7.927704 3.625450 1.217890 2.853431 24 C 8.579622 7.237936 3.550714 3.577938 1.385030 25 C 9.490288 7.660470 4.074519 2.398663 2.412746 26 H 2.913557 3.222353 6.567459 8.986636 7.150563 27 H 4.797915 3.415092 9.328263 11.051716 8.593957 28 H 5.627926 2.763814 6.942329 7.933494 5.774225 29 H 8.517783 9.506299 4.621053 7.453818 3.774630 30 H 5.529770 8.452748 4.522949 8.987327 5.405918 31 H 9.004188 8.074620 2.473659 2.486084 3.245061 32 H 3.078954 6.018394 4.652636 8.671677 5.336582 33 H 3.756323 5.087562 3.480356 7.097571 4.238967 34 H 7.381127 7.214105 3.846454 5.920012 2.049213 35 H 4.742168 6.333631 4.614596 8.098807 4.187005 36 H 7.820301 8.754918 2.558318 6.106297 2.671000 37 H 5.799083 7.455726 2.343201 6.821841 3.509867 38 H 8.667910 7.289704 4.388495 4.511109 2.083710 39 H 10.272612 8.050930 5.157992 2.708427 3.394894 16 17 18 19 20 16 N 0.000000 17 C 5.756801 0.000000 18 C 3.699755 3.599501 0.000000 19 C 5.243252 1.510579 2.328953 0.000000 20 C 4.432542 3.743719 1.560113 2.399839 0.000000 21 C 5.033031 2.545729 2.425733 1.543472 1.539318 22 C 1.381929 4.586505 2.485288 3.941076 3.103360 23 C 1.416473 6.724118 4.316162 6.126506 5.298572 24 C 2.674254 5.548736 2.460600 4.584780 3.745218 25 C 2.387194 6.557695 3.726995 5.756827 4.923627 26 H 7.533403 3.950234 6.844517 5.326524 7.437375 27 H 9.940263 6.062608 7.896497 6.651614 8.801580 28 H 7.061237 4.924292 5.405323 5.037227 6.677973 29 H 5.721976 5.423052 2.855879 3.955424 1.957207 30 H 6.723418 3.194988 4.348412 2.871715 3.236640 31 H 1.015911 6.127354 4.501839 5.789880 5.046813 32 H 6.560219 1.096767 4.375056 2.141173 4.161884 33 H 5.093024 1.093717 3.701733 2.150724 3.965985 34 H 4.385177 4.318382 1.096155 2.953517 2.151470 35 H 6.148287 2.150412 2.819714 1.098295 2.817332 36 H 4.056396 4.501179 2.217557 3.323413 1.093546 37 H 4.547997 2.650433 2.856081 2.162819 2.136365 38 H 3.758190 5.741709 2.568055 4.652718 3.898687 39 H 3.380278 7.450342 4.586274 6.633449 5.832164 21 22 23 24 25 21 C 0.000000 22 C 3.657377 0.000000 23 C 6.094080 2.526664 0.000000 24 C 4.769722 2.423201 2.431765 0.000000 25 C 5.899282 2.854076 1.457907 1.348818 0.000000 26 H 6.368905 6.929835 8.293836 7.867283 8.413285 27 H 8.180774 9.211857 10.194718 8.775899 9.556171 28 H 6.504581 6.510032 7.090655 5.686233 6.349760 29 H 3.216463 4.577777 6.304574 4.475498 5.659999 30 H 1.939725 5.390856 7.897876 6.705337 7.811429 31 H 5.470973 2.029930 2.074622 3.689946 3.309309 32 H 2.725694 5.348571 7.625425 6.489445 7.519893 33 H 2.867682 4.052605 6.128271 5.330860 6.170138 34 H 3.205571 3.340882 4.713239 2.460035 3.807732 35 H 2.171944 4.847469 6.915451 5.099541 6.360780 36 H 2.190829 2.835723 5.003191 3.844588 4.836230 37 H 1.094886 3.245391 5.765603 4.879883 5.835082 38 H 4.993372 3.365811 3.435446 1.086673 2.131055 39 H 6.866066 3.937560 2.191076 2.127074 1.083540 26 27 28 29 30 26 H 0.000000 27 H 5.168268 0.000000 28 H 5.080202 3.306453 0.000000 29 H 9.217625 9.850456 7.741088 0.000000 30 H 6.788508 8.841578 7.806617 4.376539 0.000000 31 H 7.627207 10.508133 7.746563 6.427698 6.990696 32 H 4.259881 6.546174 5.848424 5.745530 2.628257 33 H 3.554036 6.499913 5.112208 5.824919 3.669524 34 H 7.532469 7.883320 5.328181 2.642615 5.020820 35 H 5.842411 6.345854 5.004350 3.887948 3.114484 36 H 8.034991 9.780068 7.537723 2.204819 3.642267 37 H 6.080463 8.584299 6.853964 3.967420 2.201127 38 H 8.192187 8.446798 5.372683 4.285522 6.910443 39 H 9.141034 9.889726 6.606471 6.361427 8.794722 31 32 33 34 35 31 H 0.000000 32 H 6.846438 0.000000 33 H 5.340303 1.794977 0.000000 34 H 5.284934 5.091604 4.581290 0.000000 35 H 6.770708 2.544708 3.054360 3.072328 0.000000 36 H 4.562622 4.863616 4.522920 2.852837 3.868167 37 H 4.807956 2.806146 2.560243 3.834078 3.055417 38 H 4.773309 6.684490 5.714763 2.098490 4.938978 39 H 4.225015 8.444891 7.104431 4.468757 7.145181 36 37 38 39 36 H 0.000000 37 H 2.339227 0.000000 38 H 4.198685 5.323836 0.000000 39 H 5.785240 6.870336 2.487712 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.185695 0.833319 0.922445 2 15 0 3.793035 -1.676506 -0.604844 3 8 0 4.052577 -0.169148 -0.038763 4 8 0 1.861205 1.050324 0.050700 5 8 0 2.622620 -0.110094 2.110995 6 8 0 5.146727 -1.893284 -1.456040 7 8 0 2.621780 -1.370384 -1.682697 8 8 0 -2.779206 2.867742 -1.970658 9 8 0 -1.407598 4.055641 -0.065984 10 8 0 -0.943401 0.523673 -0.652259 11 8 0 3.983539 2.010036 1.305921 12 8 0 3.542690 -2.739410 0.379835 13 8 0 -3.078962 0.501759 1.626077 14 8 0 -4.940661 -3.651026 1.151444 15 7 0 -3.084847 -0.423951 -0.489453 16 7 0 -4.002835 -1.569681 1.329956 17 6 0 0.702683 1.678232 0.659196 18 6 0 -2.288157 0.665285 -1.068585 19 6 0 -0.383519 1.816056 -0.381487 20 6 0 -2.732946 2.128117 -0.758369 21 6 0 -1.576846 2.666193 0.103843 22 6 0 -3.366315 -0.425927 0.886789 23 6 0 -4.382003 -2.721305 0.597570 24 6 0 -3.397581 -1.521344 -1.274457 25 6 0 -4.023576 -2.623038 -0.812170 26 1 0 3.330322 -0.481027 2.668538 27 1 0 5.335897 -1.142503 -2.048570 28 1 0 2.204043 -2.200353 -1.977306 29 1 0 -3.678269 2.819705 -2.326402 30 1 0 -0.969262 4.400009 0.726140 31 1 0 -4.208728 -1.585007 2.324666 32 1 0 0.990655 2.673521 1.018878 33 1 0 0.353095 1.064294 1.494112 34 1 0 -2.366816 0.531977 -2.153756 35 1 0 0.028960 2.255361 -1.299705 36 1 0 -3.684672 2.164952 -0.221056 37 1 0 -1.799813 2.404758 1.143417 38 1 0 -3.101880 -1.426866 -2.315847 39 1 0 -4.261631 -3.455830 -1.463206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2478450 0.1062782 0.0869943 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2812.0667896446 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.42880619 A.U. after 16 cycles Convg = 0.7945D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004629462 RMS 0.000877100 Step number 9 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00329 0.00467 0.00902 0.01342 Eigenvalues --- 0.01388 0.02044 0.02383 0.02471 0.02586 Eigenvalues --- 0.02650 0.02666 0.02735 0.02752 0.02818 Eigenvalues --- 0.02913 0.03193 0.03649 0.04059 0.04445 Eigenvalues --- 0.05153 0.05202 0.05284 0.05361 0.05381 Eigenvalues --- 0.05430 0.05455 0.05522 0.05729 0.05746 Eigenvalues --- 0.05817 0.06090 0.06214 0.06706 0.07886 Eigenvalues --- 0.08644 0.10008 0.11634 0.13125 0.13688 Eigenvalues --- 0.13821 0.13900 0.14651 0.14758 0.15327 Eigenvalues --- 0.15792 0.15990 0.15999 0.16001 0.16005 Eigenvalues --- 0.16008 0.16011 0.16161 0.16386 0.17228 Eigenvalues --- 0.18412 0.19656 0.20230 0.21289 0.21459 Eigenvalues --- 0.21951 0.22055 0.22091 0.22406 0.23620 Eigenvalues --- 0.24302 0.24570 0.24721 0.25006 0.25333 Eigenvalues --- 0.25620 0.27142 0.27438 0.27992 0.33607 Eigenvalues --- 0.33911 0.34016 0.34296 0.34302 0.34699 Eigenvalues --- 0.37087 0.38306 0.39033 0.41249 0.42601 Eigenvalues --- 0.46895 0.48544 0.49136 0.50658 0.51196 Eigenvalues --- 0.51366 0.52473 0.53928 0.55614 0.56930 Eigenvalues --- 0.61014 0.62756 0.63083 0.70803 0.77094 Eigenvalues --- 0.77178 0.80274 0.91778 0.93857 0.93900 Eigenvalues --- 0.95607 0.96444 0.98407 0.99933 0.99973 Eigenvalues --- 1.029591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.362 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.88920 -0.45270 -0.39373 -0.13853 0.09575 Cosine: 0.712 > 0.670 Length: 1.389 GDIIS step was calculated using 5 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.07866480 RMS(Int)= 0.00284716 Iteration 2 RMS(Cart)= 0.00427221 RMS(Int)= 0.00009848 Iteration 3 RMS(Cart)= 0.00002320 RMS(Int)= 0.00009770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009770 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09381 -0.00334 0.00358 0.00226 0.00584 3.09966 R2 3.02433 -0.00368 0.00057 -0.00213 -0.00156 3.02277 R3 3.05863 -0.00410 0.00401 0.00086 0.00487 3.06350 R4 2.78263 -0.00090 0.00022 -0.00001 0.00022 2.78285 R5 3.08201 -0.00307 0.00282 0.00195 0.00477 3.08678 R6 3.04944 -0.00461 0.00296 -0.00045 0.00251 3.05195 R7 3.06306 -0.00463 0.00329 -0.00032 0.00297 3.06603 R8 2.77862 -0.00076 -0.00019 -0.00022 -0.00041 2.77821 R9 2.74284 -0.00159 0.00268 0.00149 0.00417 2.74702 R10 1.84119 -0.00206 -0.00128 -0.00160 -0.00287 1.83831 R11 1.84241 -0.00224 -0.00112 -0.00176 -0.00288 1.83952 R12 1.84202 -0.00225 -0.00184 -0.00238 -0.00423 1.83779 R13 2.68503 -0.00103 0.00708 0.00026 0.00734 2.69236 R14 1.82940 0.00003 -0.00020 -0.00061 -0.00081 1.82859 R15 2.66448 0.00122 0.00126 0.00591 0.00717 2.67166 R16 1.83039 -0.00011 0.00003 -0.00097 -0.00093 1.82946 R17 2.67364 0.00044 0.00046 0.00243 0.00304 2.67669 R18 2.71032 -0.00006 -0.00114 -0.00065 -0.00201 2.70830 R19 2.30649 0.00022 0.00229 0.00255 0.00485 2.31133 R20 2.30148 -0.00009 0.00068 0.00070 0.00137 2.30285 R21 2.77510 -0.00014 0.00146 0.00231 0.00377 2.77886 R22 2.65456 -0.00097 -0.00495 -0.00347 -0.00838 2.64617 R23 2.61733 -0.00106 -0.00087 -0.00199 -0.00286 2.61447 R24 2.61147 -0.00154 -0.00313 -0.00339 -0.00648 2.60499 R25 2.67675 -0.00187 0.00046 -0.00042 0.00004 2.67679 R26 1.91979 -0.00132 -0.00210 -0.00146 -0.00357 1.91623 R27 2.85458 0.00007 0.00167 0.00004 0.00171 2.85629 R28 2.07259 -0.00000 -0.00075 -0.00028 -0.00103 2.07155 R29 2.06683 0.00000 0.00003 0.00013 0.00015 2.06698 R30 2.94819 -0.00004 -0.00729 -0.00429 -0.01126 2.93693 R31 2.07143 0.00011 -0.00136 -0.00053 -0.00190 2.06953 R32 2.91674 0.00010 -0.00048 -0.00012 -0.00086 2.91588 R33 2.07548 0.00008 -0.00098 -0.00011 -0.00109 2.07439 R34 2.90889 0.00069 0.00151 0.00353 0.00505 2.91394 R35 2.06650 -0.00039 -0.00140 -0.00312 -0.00452 2.06198 R36 2.06904 -0.00022 0.00086 -0.00069 0.00017 2.06921 R37 2.75505 -0.00164 -0.00346 -0.00346 -0.00696 2.74809 R38 2.54890 -0.00001 0.00093 0.00132 0.00222 2.55111 R39 2.05351 -0.00136 -0.00214 -0.00161 -0.00376 2.04976 R40 2.04759 -0.00130 -0.00218 -0.00164 -0.00381 2.04378 A1 1.77362 0.00039 0.00009 -0.00118 -0.00107 1.77255 A2 1.83220 0.00019 0.00182 0.00172 0.00359 1.83579 A3 1.93405 0.00006 0.00096 0.00239 0.00334 1.93739 A4 1.76309 0.00038 0.00130 -0.00067 0.00067 1.76376 A5 2.07363 -0.00034 -0.00128 -0.00076 -0.00205 2.07158 A6 2.05223 -0.00051 -0.00236 -0.00139 -0.00375 2.04847 A7 1.74543 0.00017 -0.00169 -0.00271 -0.00438 1.74105 A8 1.74289 0.00088 0.00123 0.00323 0.00449 1.74738 A9 2.05190 0.00006 0.00004 0.00242 0.00245 2.05435 A10 1.85540 -0.00011 0.00188 -0.00001 0.00193 1.85733 A11 1.98118 -0.00033 0.00164 0.00050 0.00214 1.98332 A12 2.04745 -0.00049 -0.00294 -0.00323 -0.00617 2.04128 A13 2.32600 -0.00197 -0.01830 -0.02114 -0.03944 2.28656 A14 2.08389 -0.00015 -0.00673 -0.00740 -0.01413 2.06976 A15 1.97081 0.00014 -0.00131 0.00005 -0.00126 1.96955 A16 1.96048 0.00000 0.00089 0.00131 0.00220 1.96268 A17 1.92820 -0.00018 0.00264 -0.00159 0.00105 1.92925 A18 1.89435 -0.00083 -0.00051 -0.00816 -0.00867 1.88568 A19 1.88197 0.00015 -0.00238 0.00148 -0.00090 1.88107 A20 1.91388 0.00006 0.00255 -0.00130 0.00145 1.91534 A21 2.08991 -0.00014 0.00371 0.00029 0.00391 2.09383 A22 2.07907 0.00037 -0.00345 -0.00184 -0.00535 2.07372 A23 2.10473 -0.00025 -0.00074 -0.00038 -0.00109 2.10364 A24 2.25284 -0.00042 -0.00188 -0.00155 -0.00342 2.24943 A25 2.00405 0.00031 0.00134 0.00175 0.00302 2.00707 A26 2.02611 0.00011 0.00072 -0.00008 0.00057 2.02668 A27 1.90138 0.00033 -0.00010 0.00210 0.00200 1.90337 A28 1.89705 -0.00001 -0.00090 0.00067 -0.00023 1.89682 A29 1.90956 -0.00002 -0.00145 0.00015 -0.00130 1.90826 A30 1.90915 -0.00012 -0.00113 -0.00240 -0.00353 1.90562 A31 1.92548 -0.00025 0.00192 -0.00160 0.00032 1.92580 A32 1.92088 0.00008 0.00158 0.00113 0.00273 1.92360 A33 1.90219 0.00010 -0.00798 0.00050 -0.00775 1.89443 A34 1.88212 0.00010 0.00218 0.00454 0.00713 1.88924 A35 1.92553 -0.00017 0.00344 -0.00203 0.00131 1.92684 A36 2.05148 0.00010 -0.00114 0.00383 0.00255 2.05403 A37 1.83514 0.00012 0.00324 -0.00132 0.00205 1.83719 A38 1.86546 -0.00029 0.00099 -0.00620 -0.00536 1.86011 A39 1.90556 0.00008 0.00134 0.00467 0.00617 1.91173 A40 1.82748 -0.00002 0.00528 0.00336 0.00848 1.83596 A41 1.92751 0.00023 -0.00407 0.00494 0.00088 1.92839 A42 1.97096 0.00001 -0.00732 -0.00569 -0.01306 1.95790 A43 1.92028 -0.00010 0.00100 -0.00230 -0.00139 1.91889 A44 1.91021 -0.00018 0.00379 -0.00442 -0.00057 1.90965 A45 1.90468 0.00008 -0.00037 0.00105 0.00054 1.90523 A46 1.89695 0.00025 0.00455 0.00484 0.00930 1.90625 A47 1.95342 -0.00034 0.00091 -0.00175 -0.00075 1.95267 A48 1.79775 -0.00022 0.00280 -0.00428 -0.00094 1.79681 A49 1.95779 0.00027 -0.00291 0.00331 0.00023 1.95803 A50 1.94621 -0.00002 -0.00465 -0.00316 -0.00800 1.93821 A51 1.99555 -0.00050 -0.01141 -0.01045 -0.02186 1.97369 A52 1.94674 0.00039 0.00353 0.00796 0.01152 1.95826 A53 1.95423 0.00003 -0.00775 -0.00037 -0.00819 1.94604 A54 1.78443 0.00008 0.00508 -0.00174 0.00339 1.78782 A55 1.90126 0.00019 0.00528 0.00522 0.01031 1.91158 A56 1.87069 -0.00017 0.00772 -0.00011 0.00750 1.87819 A57 2.14740 0.00078 -0.00278 0.00225 -0.00085 2.14655 A58 2.14512 -0.00135 0.00101 -0.00408 -0.00339 2.14173 A59 1.99066 0.00057 0.00266 0.00173 0.00424 1.99491 A60 2.10400 -0.00030 -0.00122 -0.00125 -0.00247 2.10153 A61 2.21929 -0.00032 0.00003 0.00049 0.00051 2.21980 A62 1.95990 0.00062 0.00119 0.00076 0.00193 1.96182 A63 2.16241 -0.00035 0.00033 -0.00095 -0.00063 2.16177 A64 1.99636 0.00018 0.00466 0.00044 0.00510 2.00146 A65 2.12440 0.00017 -0.00499 0.00047 -0.00453 2.11987 A66 2.09505 -0.00018 -0.00120 -0.00023 -0.00148 2.09357 A67 2.06596 0.00012 0.00282 0.00125 0.00408 2.07004 A68 2.12211 0.00007 -0.00163 -0.00092 -0.00254 2.11957 D1 -1.08419 -0.00142 -0.03857 -0.06937 -0.10792 -1.19211 D2 0.74651 -0.00083 -0.03653 -0.06999 -0.10654 0.63997 D3 2.97904 -0.00130 -0.03760 -0.06901 -0.10660 2.87244 D4 2.93250 0.00103 0.03661 0.05958 0.09615 3.02866 D5 1.04774 0.00062 0.03417 0.05827 0.09247 1.14020 D6 -1.22469 0.00121 0.03711 0.06128 0.09840 -1.12629 D7 1.12656 0.00013 0.01584 0.02564 0.04150 1.16806 D8 2.96507 0.00073 0.01696 0.02463 0.04157 3.00663 D9 -1.03229 0.00025 0.01470 0.02205 0.03675 -0.99554 D10 -3.13516 0.00032 0.01449 0.01749 0.03193 -3.10322 D11 1.25145 0.00017 0.01248 0.01737 0.02990 1.28135 D12 -0.98308 0.00006 0.01529 0.01745 0.03273 -0.95034 D13 -0.85520 -0.00011 0.00907 0.01395 0.02304 -0.83216 D14 0.95055 0.00086 0.01037 0.01648 0.02683 0.97738 D15 -3.05608 -0.00013 0.00930 0.01255 0.02184 -3.03424 D16 -2.91873 0.00102 0.04049 0.06448 0.10495 -2.81378 D17 1.55686 0.00057 0.04133 0.06628 0.10762 1.66448 D18 -0.68127 0.00150 0.03965 0.06813 0.10778 -0.57348 D19 3.10142 -0.00014 -0.01257 -0.02461 -0.03718 3.06423 D20 1.02244 -0.00018 -0.01063 -0.02332 -0.03395 0.98849 D21 -1.07554 -0.00026 -0.01116 -0.02519 -0.03635 -1.11190 D22 1.61657 0.00031 0.03469 0.06721 0.10171 1.71828 D23 -2.71817 0.00021 0.04027 0.06518 0.10564 -2.61253 D24 -0.56099 0.00014 0.03813 0.06341 0.10154 -0.45945 D25 -1.54418 -0.00029 -0.07274 -0.10918 -0.18206 -1.72624 D26 2.72517 -0.00034 -0.07424 -0.10563 -0.17990 2.54527 D27 0.62882 -0.00041 -0.08125 -0.11076 -0.19185 0.43697 D28 -2.46846 -0.00002 0.01354 0.02064 0.03427 -2.43419 D29 -0.22329 0.00025 0.00800 0.02899 0.03710 -0.18619 D30 1.80816 -0.00012 0.01225 0.02307 0.03549 1.84366 D31 2.65158 -0.00010 -0.02749 -0.02022 -0.04757 2.60402 D32 0.53658 -0.00014 -0.02254 -0.01783 -0.04019 0.49639 D33 -1.51802 -0.00003 -0.02797 -0.01694 -0.04474 -1.56275 D34 1.24934 -0.00007 0.01499 -0.01241 0.00282 1.25216 D35 -0.89758 -0.00038 0.01990 -0.02185 -0.00217 -0.89975 D36 -2.96958 -0.00016 0.01687 -0.01525 0.00162 -2.96796 D37 -1.74570 0.00005 0.01846 0.00247 0.02116 -1.72454 D38 2.39056 -0.00025 0.02337 -0.00697 0.01617 2.40674 D39 0.31856 -0.00004 0.02034 -0.00036 0.01997 0.33853 D40 0.11485 0.00037 -0.01469 0.01788 0.00326 0.11811 D41 -3.03105 -0.00041 0.01629 -0.00740 0.00893 -3.02212 D42 3.10770 0.00030 -0.01846 0.00265 -0.01575 3.09194 D43 -0.03820 -0.00048 0.01252 -0.02263 -0.01009 -0.04829 D44 3.03981 0.00012 -0.00774 0.00023 -0.00743 3.03238 D45 -0.10891 0.00005 -0.00815 -0.00614 -0.01426 -0.12317 D46 0.04604 0.00023 -0.00463 0.01519 0.01059 0.05664 D47 -3.10268 0.00016 -0.00503 0.00881 0.00376 -3.09892 D48 -3.12854 -0.00036 0.01557 -0.01131 0.00433 -3.12422 D49 0.01735 0.00042 -0.01525 0.01392 -0.00133 0.01602 D50 -0.00832 -0.00032 0.02390 -0.00421 0.01974 0.01142 D51 3.13757 0.00046 -0.00692 0.02102 0.01409 -3.13153 D52 3.14011 -0.00011 0.00607 -0.00129 0.00475 -3.13832 D53 -0.00057 -0.00008 0.00833 0.00322 0.01155 0.01098 D54 0.02012 -0.00015 -0.00236 -0.00849 -0.01083 0.00929 D55 -3.12056 -0.00012 -0.00010 -0.00397 -0.00403 -3.12460 D56 1.27077 0.00007 -0.01915 0.01187 -0.00719 1.26358 D57 -2.98715 0.00010 -0.01610 0.01564 -0.00056 -2.98771 D58 -0.84721 -0.00020 -0.01560 0.00423 -0.01135 -0.85856 D59 -2.94101 0.00018 -0.02096 0.01252 -0.00835 -2.94936 D60 -0.91574 0.00021 -0.01790 0.01628 -0.00173 -0.91747 D61 1.22420 -0.00009 -0.01740 0.00487 -0.01251 1.21169 D62 -0.82566 0.00005 -0.01848 0.01135 -0.00704 -0.83270 D63 1.19961 0.00008 -0.01543 0.01512 -0.00042 1.19919 D64 -2.94364 -0.00023 -0.01493 0.00371 -0.01120 -2.95484 D65 1.83369 -0.00002 0.01595 -0.02355 -0.00760 1.82609 D66 -0.17955 -0.00023 0.00941 -0.02738 -0.01796 -0.19752 D67 -2.27449 -0.00021 0.01475 -0.02270 -0.00800 -2.28250 D68 -2.29240 0.00027 0.00605 -0.01625 -0.01016 -2.30257 D69 1.97754 0.00006 -0.00049 -0.02009 -0.02053 1.95701 D70 -0.11740 0.00009 0.00485 -0.01540 -0.01057 -0.12797 D71 -0.23660 0.00027 0.01027 -0.02023 -0.00998 -0.24657 D72 -2.24984 0.00007 0.00374 -0.02406 -0.02034 -2.27018 D73 1.93840 0.00009 0.00908 -0.01938 -0.01038 1.92802 D74 -2.72938 -0.00030 0.02589 -0.00448 0.02138 -2.70800 D75 -0.62288 -0.00003 0.02757 -0.00139 0.02618 -0.59670 D76 1.35290 -0.00012 0.04059 -0.00032 0.04030 1.39320 D77 1.48254 -0.00039 0.02483 -0.00920 0.01563 1.49817 D78 -2.69414 -0.00012 0.02651 -0.00611 0.02043 -2.67371 D79 -0.71836 -0.00021 0.03953 -0.00505 0.03455 -0.68381 D80 -0.66300 -0.00013 0.02583 0.00095 0.02676 -0.63624 D81 1.44350 0.00013 0.02751 0.00405 0.03156 1.47506 D82 -2.86391 0.00005 0.04052 0.00511 0.04568 -2.81823 D83 0.59549 -0.00029 -0.03314 0.00528 -0.02791 0.56759 D84 -1.54452 0.00006 -0.02446 0.01471 -0.00979 -1.55431 D85 2.74034 -0.00012 -0.03544 0.00971 -0.02573 2.71461 D86 2.61430 -0.00020 -0.03017 0.00642 -0.02383 2.59047 D87 0.47428 0.00015 -0.02149 0.01585 -0.00571 0.46857 D88 -1.52404 -0.00003 -0.03247 0.01084 -0.02166 -1.54570 D89 -1.56599 -0.00002 -0.03433 0.00623 -0.02807 -1.59405 D90 2.57718 0.00033 -0.02565 0.01566 -0.00995 2.56723 D91 0.57886 0.00014 -0.03662 0.01065 -0.02589 0.55296 D92 -3.13628 -0.00017 0.00403 -0.00744 -0.00342 -3.13969 D93 -0.00762 0.00000 0.00226 0.00193 0.00421 -0.00342 D94 0.00433 -0.00020 0.00158 -0.01232 -0.01078 -0.00645 D95 3.13298 -0.00003 -0.00019 -0.00295 -0.00315 3.12983 D96 -0.02730 0.00013 -0.00302 0.00384 0.00082 -0.02647 D97 3.12766 -0.00005 -0.00121 -0.00586 -0.00707 3.12059 D98 3.12193 0.00020 -0.00261 0.01067 0.00806 3.12999 D99 -0.00630 0.00003 -0.00081 0.00097 0.00017 -0.00613 Item Value Threshold Converged? Maximum Force 0.004629 0.002500 NO RMS Force 0.000877 0.001667 YES Maximum Displacement 0.378322 0.010000 NO RMS Displacement 0.079861 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.979086 0.000000 3 O 1.640267 1.633455 0.000000 4 O 1.599582 3.426958 2.510113 0.000000 5 O 1.621136 3.272974 2.590635 2.486222 0.000000 6 O 4.111380 1.615021 2.484031 4.669578 4.679705 7 O 3.453046 1.622473 2.496345 3.104531 3.898388 8 O 6.959290 8.254381 7.768600 5.414911 7.454458 9 O 5.647402 7.787581 6.847571 4.420959 6.224104 10 O 4.447266 5.367902 5.144237 2.944050 4.597661 11 O 1.472620 4.144120 2.567231 2.643703 2.644177 12 O 3.587120 1.470166 2.657551 4.191536 3.175059 13 O 6.229580 7.627772 7.351698 5.143315 5.714509 14 O 9.202927 9.246968 9.755524 8.259637 8.301273 15 N 6.532637 7.161919 7.225206 5.166689 6.269867 16 N 7.507457 8.142215 8.312730 6.469584 6.748867 17 C 2.626235 4.781179 3.895213 1.453659 3.042507 18 C 5.839875 6.704830 6.549977 4.324240 5.932243 19 C 3.920851 5.536413 4.886017 2.415032 4.393896 20 C 6.283786 7.688364 7.235266 4.795211 6.512916 21 C 5.146395 7.025464 6.305041 3.795670 5.461768 22 C 6.610791 7.538761 7.510608 5.437101 6.079159 23 C 8.299176 8.464171 8.880614 7.243012 7.542258 24 C 7.313998 7.410342 7.753405 5.974719 7.018330 25 C 8.143560 8.046995 8.547094 6.942232 7.619680 26 H 2.190671 3.448467 2.845073 3.372404 0.972792 27 H 4.169101 2.180994 2.564067 4.610498 5.042857 28 H 4.251525 2.164565 3.354612 3.832971 4.420992 29 H 7.885926 9.093023 8.681191 6.334945 8.308895 30 H 5.545106 7.959827 6.893020 4.534146 6.062936 31 H 7.805575 8.608526 8.716391 6.907705 6.902112 32 H 2.837725 5.430298 4.275564 2.082200 3.455519 33 H 2.901123 4.944573 4.233336 2.088639 2.691793 34 H 6.401908 6.937211 6.900844 4.836764 6.642511 35 H 4.106320 5.561862 4.854538 2.582929 4.922158 36 H 7.067817 8.542260 8.110306 5.654602 7.121790 37 H 5.200717 7.228340 6.509264 4.044336 5.225288 38 H 7.443251 7.326889 7.720649 6.032316 7.348475 39 H 8.888034 8.475137 9.134117 7.705408 8.378985 6 7 8 9 10 6 O 0.000000 7 O 2.592656 0.000000 8 O 9.363873 7.053833 0.000000 9 O 8.936402 7.029215 2.651711 0.000000 10 O 6.707681 4.292622 3.257726 3.603394 0.000000 11 O 4.939139 4.747507 7.540551 5.804244 5.483152 12 O 2.583320 2.637501 8.985047 8.501017 5.864065 13 O 9.167862 6.907951 4.326426 4.276193 3.124727 14 O 10.706352 8.426948 7.555046 8.563981 6.038524 15 N 8.568591 6.040827 3.628496 4.802509 2.343822 16 N 9.678346 7.328289 5.675047 6.349449 4.192744 17 C 6.104456 4.355123 4.542680 3.241013 2.405662 18 C 8.011316 5.514842 2.428755 3.641924 1.416441 19 C 6.792558 4.675941 3.082921 2.467853 1.433173 20 C 8.967446 6.611747 1.424738 2.454369 2.408354 21 C 8.313485 6.200611 2.419516 1.413780 2.365153 22 C 9.056536 6.661227 4.409542 4.984781 3.020085 23 C 9.926410 7.546092 6.365763 7.429516 4.873916 24 C 8.733409 6.169834 4.494138 6.042545 3.235452 25 C 9.397552 6.915348 5.760011 7.212723 4.386544 26 H 4.700093 4.409351 8.423415 7.116167 5.557019 27 H 0.973435 2.765026 9.110641 8.679174 6.704353 28 H 3.057810 0.972518 7.311496 7.551008 4.478633 29 H 10.210142 7.838656 0.967651 3.412445 3.979661 30 H 9.129110 7.383362 3.588328 0.968109 4.160107 31 H 10.184666 7.948238 6.358479 6.734272 4.889244 32 H 6.632769 5.172872 4.833847 2.946206 3.341918 33 H 6.414119 4.648596 5.012124 3.793615 2.575479 34 H 8.107624 5.573146 2.371034 4.207078 2.070525 35 H 6.617456 4.596873 2.995576 2.580657 2.088129 36 H 9.889057 7.513390 2.092648 2.983963 3.226829 37 H 8.623436 6.565490 3.307805 2.081457 2.773604 38 H 8.515801 5.935323 4.327838 6.166137 3.334960 39 H 9.732590 7.294128 6.522854 8.154152 5.219366 11 12 13 14 15 11 O 0.000000 12 O 4.790188 0.000000 13 O 7.062369 7.640546 0.000000 14 O 10.430377 8.791986 4.571714 0.000000 15 N 7.617797 7.337311 2.306912 4.064606 0.000000 16 N 8.601111 7.900932 2.284421 2.288871 2.334473 17 C 3.300478 5.337023 3.998626 7.696462 4.444887 18 C 6.803894 7.158153 2.814967 5.528906 1.470511 19 C 4.635721 6.201585 3.575271 7.245104 3.497192 20 C 6.962404 8.227534 2.912761 6.476094 2.588745 21 C 5.634666 7.591990 3.024233 7.214135 3.478481 22 C 7.624192 7.515617 1.223105 3.593560 1.400294 23 C 9.513177 8.167521 3.622307 1.218615 2.849263 24 C 8.524885 7.525021 3.547181 3.576147 1.383518 25 C 9.411247 7.936625 4.071934 2.396233 2.412032 26 H 2.897991 3.097833 6.528214 8.904350 7.156686 27 H 4.841709 3.416087 9.346284 11.142588 8.694163 28 H 5.614302 2.731140 6.963939 7.933752 5.902608 29 H 8.492303 9.780368 4.629694 7.508442 3.823613 30 H 5.518548 8.608711 4.458830 8.932683 5.380580 31 H 8.826657 8.253951 2.470452 2.483736 3.240198 32 H 2.984626 6.043548 4.568708 8.587539 5.297756 33 H 3.694853 5.195472 3.381283 6.991230 4.183102 34 H 7.392875 7.503821 3.846816 5.918748 2.051749 35 H 4.703274 6.453973 4.594253 8.087867 4.199036 36 H 7.723827 8.957876 2.571797 6.115795 2.669518 37 H 5.676567 7.604809 2.332823 6.812981 3.513426 38 H 8.658154 7.602495 4.386089 4.505540 2.084142 39 H 10.208143 8.340127 5.153356 2.708623 3.391210 16 17 18 19 20 16 N 0.000000 17 C 5.675122 0.000000 18 C 3.698764 3.593179 0.000000 19 C 5.207365 1.511484 2.330583 0.000000 20 C 4.435337 3.737623 1.554154 2.404843 0.000000 21 C 5.013656 2.535024 2.422234 1.543015 1.541992 22 C 1.378500 4.520453 2.486032 3.913071 3.107026 23 C 1.416494 6.650066 4.313134 6.093449 5.299270 24 C 2.671805 5.508691 2.457175 4.566869 3.743718 25 C 2.385672 6.502042 3.725486 5.732542 4.925971 26 H 7.468656 3.978524 6.884670 5.359526 7.471063 27 H 10.000286 6.062821 7.986440 6.662201 8.848917 28 H 7.074640 4.937735 5.573026 5.126588 6.829392 29 H 5.761086 5.439585 2.896875 3.984235 1.954530 30 H 6.665705 3.276495 4.348849 2.937026 3.212374 31 H 1.014023 6.038488 4.500392 5.751751 5.048229 32 H 6.475575 1.096220 4.364978 2.138978 4.151737 33 H 4.985943 1.093798 3.683668 2.151814 3.948020 34 H 4.384441 4.335174 1.095151 2.971238 2.141471 35 H 6.133690 2.149762 2.843150 1.097718 2.838758 36 H 4.067596 4.478061 2.210607 3.319568 1.091154 37 H 4.538848 2.633049 2.870438 2.170081 2.144409 38 H 3.754036 5.725391 2.566808 4.648704 3.897836 39 H 3.378302 7.396373 4.580609 6.607947 5.830629 21 22 23 24 25 21 C 0.000000 22 C 3.642490 0.000000 23 C 6.075842 2.521540 0.000000 24 C 4.757776 2.417277 2.428500 0.000000 25 C 5.886294 2.849061 1.454224 1.349991 0.000000 26 H 6.396841 6.899389 8.231910 7.860789 8.377027 27 H 8.181980 9.269232 10.287729 8.902322 9.679510 28 H 6.599940 6.559204 7.121232 5.828329 6.441805 29 H 3.203380 4.607816 6.359310 4.549248 5.735505 30 H 1.942105 5.343000 7.849432 6.686002 7.782659 31 H 5.449808 2.027276 2.073503 3.685713 3.305612 32 H 2.708922 5.280043 7.549544 6.449310 7.464316 33 H 2.854956 3.964320 6.029455 5.269638 6.090618 34 H 3.206947 3.340015 4.711079 2.460370 3.809159 35 H 2.170696 4.839123 6.907491 5.111860 6.366046 36 H 2.185660 2.845514 5.011434 3.846593 4.844707 37 H 1.094977 3.243266 5.759002 4.881759 5.834692 38 H 4.988774 3.360431 3.428717 1.084685 2.127783 39 H 6.850908 3.930503 2.188703 2.124947 1.081522 26 27 28 29 30 26 H 0.000000 27 H 5.160946 0.000000 28 H 4.901736 3.384319 0.000000 29 H 9.278113 9.970579 8.020790 0.000000 30 H 6.891841 8.899539 7.956722 4.300220 0.000000 31 H 7.548261 10.551164 7.727570 6.452160 6.921008 32 H 4.279720 6.508757 5.852833 5.745163 2.718368 33 H 3.603398 6.530665 5.095322 5.821852 3.728020 34 H 7.593361 8.016082 5.566685 2.702560 5.033898 35 H 5.863077 6.337202 5.133051 3.950041 3.183843 36 H 8.052086 9.824410 7.673466 2.177885 3.575719 37 H 6.110057 8.594783 6.929027 3.943472 2.154249 38 H 8.211851 8.604208 5.578286 4.372661 6.910970 39 H 9.103740 10.032149 6.708400 6.441699 8.768308 31 32 33 34 35 31 H 0.000000 32 H 6.751837 0.000000 33 H 5.226827 1.796304 0.000000 34 H 5.282621 5.104596 4.581697 0.000000 35 H 6.749778 2.535932 3.054783 3.121229 0.000000 36 H 4.571788 4.834823 4.484843 2.838386 3.881580 37 H 4.795106 2.770573 2.544749 3.848048 3.055073 38 H 4.767459 6.668295 5.677976 2.102482 4.968188 39 H 4.221477 8.391319 7.027030 4.466068 7.150626 36 37 38 39 36 H 0.000000 37 H 2.334263 0.000000 38 H 4.198195 5.332376 0.000000 39 H 5.789936 6.868121 2.480258 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.117219 0.819079 0.944005 2 15 0 3.940243 -1.581050 -0.617074 3 8 0 4.073214 -0.048432 -0.067912 4 8 0 1.800406 1.009693 0.056125 5 8 0 2.594873 -0.244406 2.050458 6 8 0 5.291476 -1.674749 -1.496666 7 8 0 2.719100 -1.401538 -1.670166 8 8 0 -2.872642 2.890456 -1.930482 9 8 0 -1.427224 4.029835 -0.021516 10 8 0 -0.998582 0.519665 -0.713917 11 8 0 3.818527 2.017327 1.434902 12 8 0 3.809336 -2.654905 0.378460 13 8 0 -3.062847 0.440789 1.630546 14 8 0 -4.886081 -3.720675 1.122013 15 7 0 -3.128522 -0.435402 -0.502484 16 7 0 -3.968789 -1.632727 1.316891 17 6 0 0.632929 1.624272 0.666381 18 6 0 -2.357043 0.672916 -1.084596 19 6 0 -0.439584 1.797542 -0.384466 20 6 0 -2.796805 2.121596 -0.733410 21 6 0 -1.627321 2.638358 0.128567 22 6 0 -3.365553 -0.473882 0.877066 23 6 0 -4.355084 -2.772755 0.570187 24 6 0 -3.438387 -1.523045 -1.299440 25 6 0 -4.032857 -2.645535 -0.842170 26 1 0 3.308970 -0.577216 2.621095 27 1 0 5.407950 -0.905930 -2.082264 28 1 0 2.314341 -2.262203 -1.873184 29 1 0 -3.798649 2.919606 -2.209783 30 1 0 -1.132169 4.379733 0.831566 31 1 0 -4.153716 -1.668004 2.313284 32 1 0 0.917646 2.608484 1.056203 33 1 0 0.270583 0.986706 1.477929 34 1 0 -2.471405 0.565769 -2.168476 35 1 0 -0.014907 2.273063 -1.278061 36 1 0 -3.734437 2.143832 -0.175763 37 1 0 -1.840627 2.373558 1.169411 38 1 0 -3.177634 -1.406592 -2.345857 39 1 0 -4.274925 -3.465619 -1.504406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2499634 0.1045287 0.0861484 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2808.8848319372 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.42987943 A.U. after 12 cycles Convg = 0.9666D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006049741 RMS 0.001007513 Step number 10 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 5.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00241 0.00467 0.00829 0.01344 Eigenvalues --- 0.01375 0.02053 0.02253 0.02465 0.02594 Eigenvalues --- 0.02630 0.02667 0.02691 0.02745 0.02805 Eigenvalues --- 0.02880 0.03188 0.03670 0.04077 0.04484 Eigenvalues --- 0.05155 0.05242 0.05287 0.05366 0.05393 Eigenvalues --- 0.05453 0.05484 0.05523 0.05699 0.05773 Eigenvalues --- 0.05810 0.06084 0.06177 0.06792 0.07801 Eigenvalues --- 0.08722 0.10120 0.11634 0.13307 0.13748 Eigenvalues --- 0.13827 0.13883 0.14637 0.14749 0.15204 Eigenvalues --- 0.15816 0.15998 0.16001 0.16003 0.16006 Eigenvalues --- 0.16009 0.16119 0.16176 0.16396 0.17315 Eigenvalues --- 0.18668 0.19630 0.20643 0.21322 0.21475 Eigenvalues --- 0.21953 0.22065 0.22089 0.22403 0.23541 Eigenvalues --- 0.24520 0.24627 0.25004 0.25163 0.25371 Eigenvalues --- 0.26348 0.27141 0.27639 0.28040 0.33606 Eigenvalues --- 0.33910 0.34085 0.34296 0.34300 0.35031 Eigenvalues --- 0.37103 0.38188 0.39077 0.41402 0.42983 Eigenvalues --- 0.46493 0.48542 0.48965 0.50352 0.51197 Eigenvalues --- 0.51363 0.52045 0.52822 0.55814 0.57179 Eigenvalues --- 0.60999 0.61594 0.63842 0.67770 0.77089 Eigenvalues --- 0.77188 0.82262 0.91844 0.93860 0.94049 Eigenvalues --- 0.95683 0.97326 0.98375 0.99956 1.00047 Eigenvalues --- 1.028321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.84764 -0.84764 Cosine: 0.949 > 0.500 Length: 1.054 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.12990434 RMS(Int)= 0.01364003 Iteration 2 RMS(Cart)= 0.01655525 RMS(Int)= 0.00049561 Iteration 3 RMS(Cart)= 0.00053412 RMS(Int)= 0.00008112 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00008112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09966 -0.00369 0.00495 -0.00201 0.00294 3.10259 R2 3.02277 -0.00313 -0.00132 -0.00550 -0.00682 3.01595 R3 3.06350 -0.00605 0.00413 -0.00606 -0.00193 3.06158 R4 2.78285 -0.00063 0.00018 -0.00032 -0.00013 2.78272 R5 3.08678 -0.00295 0.00404 -0.00169 0.00235 3.08913 R6 3.05195 -0.00605 0.00213 -0.00700 -0.00487 3.04708 R7 3.06603 -0.00599 0.00252 -0.00681 -0.00429 3.06174 R8 2.77821 -0.00009 -0.00035 0.00003 -0.00031 2.77790 R9 2.74702 -0.00194 0.00354 -0.00204 0.00150 2.74852 R10 1.83831 -0.00044 -0.00244 -0.00175 -0.00419 1.83412 R11 1.83952 -0.00085 -0.00244 -0.00240 -0.00485 1.83468 R12 1.83779 -0.00027 -0.00358 -0.00216 -0.00575 1.83205 R13 2.69236 -0.00328 0.00622 -0.00408 0.00214 2.69450 R14 1.82859 0.00008 -0.00068 -0.00028 -0.00096 1.82763 R15 2.67166 0.00023 0.00608 0.00266 0.00874 2.68040 R16 1.82946 -0.00032 -0.00079 -0.00127 -0.00206 1.82740 R17 2.67669 -0.00022 0.00258 0.00055 0.00319 2.67987 R18 2.70830 0.00048 -0.00170 -0.00052 -0.00228 2.70602 R19 2.31133 -0.00167 0.00411 0.00059 0.00470 2.31603 R20 2.30285 -0.00059 0.00116 0.00039 0.00155 2.30440 R21 2.77886 -0.00035 0.00319 0.00012 0.00331 2.78217 R22 2.64617 0.00122 -0.00711 -0.00131 -0.00841 2.63777 R23 2.61447 0.00006 -0.00242 -0.00034 -0.00276 2.61171 R24 2.60499 0.00070 -0.00549 -0.00087 -0.00635 2.59863 R25 2.67679 -0.00142 0.00003 -0.00249 -0.00246 2.67432 R26 1.91623 0.00022 -0.00302 -0.00083 -0.00386 1.91237 R27 2.85629 -0.00036 0.00145 -0.00037 0.00108 2.85737 R28 2.07155 -0.00002 -0.00088 -0.00083 -0.00170 2.06985 R29 2.06698 0.00006 0.00013 0.00049 0.00062 2.06760 R30 2.93693 0.00153 -0.00954 0.00136 -0.00808 2.92884 R31 2.06953 0.00048 -0.00161 0.00072 -0.00089 2.06864 R32 2.91588 -0.00010 -0.00073 -0.00314 -0.00395 2.91192 R33 2.07439 0.00029 -0.00093 0.00055 -0.00038 2.07401 R34 2.91394 0.00026 0.00428 0.00496 0.00924 2.92318 R35 2.06198 0.00103 -0.00383 0.00207 -0.00176 2.06022 R36 2.06921 -0.00113 0.00015 -0.00375 -0.00360 2.06560 R37 2.74809 0.00046 -0.00590 -0.00186 -0.00777 2.74031 R38 2.55111 -0.00048 0.00188 -0.00000 0.00187 2.55298 R39 2.04976 -0.00007 -0.00318 -0.00127 -0.00446 2.04530 R40 2.04378 0.00008 -0.00323 -0.00091 -0.00414 2.03964 A1 1.77255 -0.00012 -0.00091 -0.00427 -0.00518 1.76737 A2 1.83579 -0.00009 0.00304 0.00118 0.00422 1.84000 A3 1.93739 0.00007 0.00283 0.00254 0.00536 1.94274 A4 1.76376 0.00020 0.00056 0.00117 0.00174 1.76550 A5 2.07158 -0.00009 -0.00174 -0.00132 -0.00306 2.06852 A6 2.04847 0.00002 -0.00318 0.00024 -0.00296 2.04551 A7 1.74105 0.00022 -0.00371 -0.00106 -0.00477 1.73628 A8 1.74738 0.00072 0.00381 0.00635 0.01016 1.75755 A9 2.05435 0.00009 0.00208 0.00192 0.00401 2.05836 A10 1.85733 -0.00030 0.00163 -0.00046 0.00118 1.85851 A11 1.98332 -0.00034 0.00182 -0.00072 0.00108 1.98440 A12 2.04128 -0.00026 -0.00523 -0.00500 -0.01024 2.03104 A13 2.28656 0.00133 -0.03343 -0.01181 -0.04524 2.24133 A14 2.06976 0.00084 -0.01198 -0.00170 -0.01368 2.05608 A15 1.96955 0.00022 -0.00106 0.00259 0.00153 1.97108 A16 1.96268 -0.00019 0.00186 0.00238 0.00424 1.96691 A17 1.92925 -0.00063 0.00089 -0.00301 -0.00212 1.92713 A18 1.88568 0.00065 -0.00735 0.00554 -0.00180 1.88388 A19 1.88107 0.00042 -0.00076 0.00207 0.00131 1.88237 A20 1.91534 0.00110 0.00123 0.00415 0.00482 1.92016 A21 2.09383 -0.00112 0.00332 -0.00441 -0.00121 2.09262 A22 2.07372 0.00123 -0.00453 0.00346 -0.00118 2.07254 A23 2.10364 -0.00010 -0.00092 0.00035 -0.00065 2.10299 A24 2.24943 0.00001 -0.00290 -0.00086 -0.00380 2.24563 A25 2.00707 0.00000 0.00256 0.00079 0.00329 2.01035 A26 2.02668 -0.00002 0.00048 0.00008 0.00050 2.02717 A27 1.90337 0.00007 0.00169 0.00106 0.00276 1.90613 A28 1.89682 0.00010 -0.00019 0.00279 0.00260 1.89942 A29 1.90826 0.00003 -0.00110 -0.00187 -0.00296 1.90530 A30 1.90562 0.00001 -0.00299 -0.00119 -0.00418 1.90144 A31 1.92580 -0.00025 0.00027 -0.00213 -0.00186 1.92394 A32 1.92360 0.00005 0.00231 0.00141 0.00372 1.92732 A33 1.89443 0.00173 -0.00657 0.00894 0.00243 1.89686 A34 1.88924 -0.00116 0.00604 -0.00409 0.00178 1.89102 A35 1.92684 -0.00030 0.00111 -0.00442 -0.00326 1.92358 A36 2.05403 -0.00063 0.00216 -0.00404 -0.00177 2.05226 A37 1.83719 -0.00045 0.00174 -0.00192 -0.00021 1.83699 A38 1.86011 0.00079 -0.00454 0.00516 0.00061 1.86072 A39 1.91173 -0.00007 0.00523 0.00470 0.01017 1.92190 A40 1.83596 -0.00027 0.00719 0.00101 0.00792 1.84388 A41 1.92839 0.00017 0.00074 -0.00127 -0.00047 1.92792 A42 1.95790 0.00084 -0.01107 0.00127 -0.00974 1.94815 A43 1.91889 -0.00026 -0.00118 -0.00152 -0.00289 1.91600 A44 1.90965 -0.00041 -0.00048 -0.00411 -0.00465 1.90500 A45 1.90523 -0.00010 0.00046 -0.00661 -0.00615 1.89908 A46 1.90625 -0.00061 0.00788 0.00169 0.00965 1.91589 A47 1.95267 -0.00005 -0.00064 -0.00275 -0.00342 1.94925 A48 1.79681 0.00047 -0.00080 0.00390 0.00289 1.79970 A49 1.95803 -0.00021 0.00020 0.00050 0.00076 1.95879 A50 1.93821 0.00052 -0.00678 0.00371 -0.00300 1.93521 A51 1.97369 0.00005 -0.01853 -0.00701 -0.02542 1.94827 A52 1.95826 0.00014 0.00976 0.00908 0.01903 1.97729 A53 1.94604 0.00045 -0.00694 0.00524 -0.00197 1.94407 A54 1.78782 0.00004 0.00287 0.00095 0.00357 1.79139 A55 1.91158 -0.00021 0.00874 -0.00380 0.00482 1.91640 A56 1.87819 -0.00054 0.00636 -0.00500 0.00132 1.87951 A57 2.14655 0.00074 -0.00072 0.00054 -0.00020 2.14635 A58 2.14173 -0.00051 -0.00287 -0.00109 -0.00399 2.13774 A59 1.99491 -0.00023 0.00360 0.00055 0.00417 1.99907 A60 2.10153 0.00004 -0.00209 -0.00000 -0.00210 2.09943 A61 2.21980 -0.00028 0.00044 -0.00091 -0.00048 2.21932 A62 1.96182 0.00024 0.00163 0.00100 0.00261 1.96443 A63 2.16177 -0.00020 -0.00054 -0.00139 -0.00193 2.15985 A64 2.00146 -0.00046 0.00432 -0.00098 0.00333 2.00479 A65 2.11987 0.00066 -0.00384 0.00245 -0.00140 2.11847 A66 2.09357 0.00026 -0.00126 0.00036 -0.00092 2.09264 A67 2.07004 -0.00039 0.00346 -0.00033 0.00313 2.07317 A68 2.11957 0.00013 -0.00215 -0.00004 -0.00219 2.11738 D1 -1.19211 -0.00159 -0.09148 -0.10417 -0.19565 -1.38776 D2 0.63997 -0.00144 -0.09031 -0.10401 -0.19434 0.44563 D3 2.87244 -0.00144 -0.09036 -0.10125 -0.19159 2.68084 D4 3.02866 0.00081 0.08150 0.07831 0.15981 -3.09472 D5 1.14020 0.00089 0.07838 0.07790 0.15628 1.29649 D6 -1.12629 0.00075 0.08341 0.07749 0.16090 -0.96539 D7 1.16806 0.00019 0.03518 0.02920 0.06437 1.23243 D8 3.00663 0.00009 0.03523 0.02534 0.06057 3.06721 D9 -0.99554 0.00016 0.03115 0.02476 0.05592 -0.93961 D10 -3.10322 -0.00029 0.02707 0.00843 0.03549 -3.06773 D11 1.28135 -0.00021 0.02535 0.00763 0.03300 1.31435 D12 -0.95034 -0.00051 0.02775 0.00779 0.03551 -0.91483 D13 -0.83216 -0.00013 0.01953 0.01491 0.03444 -0.79772 D14 0.97738 0.00065 0.02274 0.02123 0.04397 1.02135 D15 -3.03424 -0.00020 0.01851 0.01367 0.03218 -3.00206 D16 -2.81378 0.00080 0.08896 0.08276 0.17175 -2.64203 D17 1.66448 0.00038 0.09122 0.08182 0.17305 1.83752 D18 -0.57348 0.00131 0.09136 0.08709 0.17842 -0.39506 D19 3.06423 -0.00008 -0.03152 -0.02995 -0.06147 3.00276 D20 0.98849 -0.00018 -0.02878 -0.03076 -0.05954 0.92895 D21 -1.11190 -0.00033 -0.03081 -0.03305 -0.06386 -1.17576 D22 1.71828 0.00004 0.08622 0.08296 0.16929 1.88757 D23 -2.61253 0.00023 0.08954 0.08502 0.17445 -2.43808 D24 -0.45945 0.00042 0.08607 0.08907 0.17513 -0.28431 D25 -1.72624 -0.00017 -0.15432 -0.12705 -0.28175 -2.00799 D26 2.54527 -0.00035 -0.15249 -0.12970 -0.28197 2.26330 D27 0.43697 -0.00007 -0.16262 -0.13335 -0.29581 0.14116 D28 -2.43419 0.00033 0.02905 -0.00746 0.02165 -2.41254 D29 -0.18619 -0.00007 0.03145 -0.00921 0.02234 -0.16385 D30 1.84366 0.00004 0.03009 -0.00782 0.02230 1.86595 D31 2.60402 0.00078 -0.04032 0.00586 -0.03440 2.56962 D32 0.49639 -0.00002 -0.03407 0.00130 -0.03286 0.46353 D33 -1.56275 0.00052 -0.03792 0.00622 -0.03163 -1.59439 D34 1.25216 -0.00034 0.00239 -0.00050 0.00183 1.25398 D35 -0.89975 0.00022 -0.00184 0.00047 -0.00132 -0.90107 D36 -2.96796 -0.00008 0.00138 -0.00228 -0.00089 -2.96884 D37 -1.72454 -0.00039 0.01794 0.00359 0.02146 -1.70308 D38 2.40674 0.00017 0.01371 0.00456 0.01831 2.42505 D39 0.33853 -0.00013 0.01693 0.00181 0.01874 0.35728 D40 0.11811 0.00051 0.00277 0.00103 0.00382 0.12193 D41 -3.02212 -0.00056 0.00757 0.00218 0.00977 -3.01235 D42 3.09194 0.00068 -0.01335 -0.00285 -0.01621 3.07573 D43 -0.04829 -0.00038 -0.00855 -0.00170 -0.01026 -0.05855 D44 3.03238 0.00004 -0.00630 -0.00549 -0.01176 3.02062 D45 -0.12317 0.00015 -0.01209 0.00077 -0.01130 -0.13448 D46 0.05664 0.00009 0.00898 -0.00091 0.00805 0.06469 D47 -3.09892 0.00020 0.00319 0.00535 0.00850 -3.09041 D48 -3.12422 -0.00055 0.00367 0.00531 0.00897 -3.11524 D49 0.01602 0.00052 -0.00113 0.00416 0.00306 0.01908 D50 0.01142 -0.00067 0.01673 0.00733 0.02409 0.03550 D51 -3.13153 0.00039 0.01194 0.00619 0.01817 -3.11336 D52 -3.13832 -0.00007 0.00403 0.00715 0.01118 -3.12714 D53 0.01098 -0.00031 0.00979 -0.00361 0.00620 0.01718 D54 0.00929 0.00005 -0.00918 0.00510 -0.00406 0.00523 D55 -3.12460 -0.00018 -0.00342 -0.00566 -0.00904 -3.13364 D56 1.26358 -0.00012 -0.00609 -0.02554 -0.03150 1.23208 D57 -2.98771 0.00000 -0.00048 -0.02056 -0.02119 -3.00890 D58 -0.85856 -0.00012 -0.00962 -0.02603 -0.03563 -0.89419 D59 -2.94936 0.00005 -0.00708 -0.02223 -0.02919 -2.97855 D60 -0.91747 0.00017 -0.00147 -0.01726 -0.01887 -0.93634 D61 1.21169 0.00004 -0.01060 -0.02272 -0.03332 1.17837 D62 -0.83270 -0.00004 -0.00597 -0.02260 -0.02844 -0.86114 D63 1.19919 0.00008 -0.00036 -0.01763 -0.01813 1.18107 D64 -2.95484 -0.00004 -0.00950 -0.02309 -0.03257 -2.98741 D65 1.82609 -0.00033 -0.00644 0.01519 0.00871 1.83480 D66 -0.19752 0.00017 -0.01523 0.01413 -0.00111 -0.19862 D67 -2.28250 -0.00062 -0.00678 0.00715 0.00036 -2.28214 D68 -2.30257 0.00056 -0.00862 0.02081 0.01218 -2.29039 D69 1.95701 0.00107 -0.01740 0.01975 0.00237 1.95938 D70 -0.12797 0.00028 -0.00896 0.01277 0.00383 -0.12414 D71 -0.24657 0.00020 -0.00846 0.01974 0.01129 -0.23529 D72 -2.27018 0.00070 -0.01724 0.01867 0.00147 -2.26871 D73 1.92802 -0.00009 -0.00880 0.01169 0.00294 1.93096 D74 -2.70800 0.00022 0.01812 0.00149 0.01969 -2.68831 D75 -0.59670 0.00044 0.02219 0.00940 0.03167 -0.56503 D76 1.39320 -0.00024 0.03416 0.00267 0.03687 1.43007 D77 1.49817 0.00002 0.01325 -0.00548 0.00782 1.50600 D78 -2.67371 0.00023 0.01732 0.00242 0.01981 -2.65390 D79 -0.68381 -0.00045 0.02929 -0.00430 0.02501 -0.65881 D80 -0.63624 0.00006 0.02269 -0.00150 0.02114 -0.61510 D81 1.47506 0.00028 0.02675 0.00640 0.03313 1.50818 D82 -2.81823 -0.00040 0.03872 -0.00032 0.03832 -2.77990 D83 0.56759 0.00014 -0.02365 -0.01120 -0.03491 0.53268 D84 -1.55431 -0.00001 -0.00830 -0.00804 -0.01640 -1.57071 D85 2.71461 0.00042 -0.02181 -0.00223 -0.02398 2.69063 D86 2.59047 0.00001 -0.02020 -0.01608 -0.03634 2.55412 D87 0.46857 -0.00015 -0.00484 -0.01291 -0.01783 0.45074 D88 -1.54570 0.00029 -0.01836 -0.00711 -0.02541 -1.57111 D89 -1.59405 0.00028 -0.02379 -0.01141 -0.03526 -1.62931 D90 2.56723 0.00013 -0.00843 -0.00824 -0.01674 2.55049 D91 0.55296 0.00056 -0.02195 -0.00244 -0.02432 0.52864 D92 -3.13969 -0.00030 -0.00290 -0.01105 -0.01393 3.12956 D93 -0.00342 -0.00024 0.00357 -0.01208 -0.00850 -0.01191 D94 -0.00645 -0.00004 -0.00914 0.00060 -0.00854 -0.01498 D95 3.12983 0.00002 -0.00267 -0.00044 -0.00310 3.12673 D96 -0.02647 0.00013 0.00070 0.00144 0.00213 -0.02434 D97 3.12059 0.00007 -0.00600 0.00251 -0.00346 3.11713 D98 3.12999 0.00002 0.00683 -0.00520 0.00161 3.13161 D99 -0.00613 -0.00004 0.00014 -0.00413 -0.00398 -0.01011 Item Value Threshold Converged? Maximum Force 0.006050 0.002500 NO RMS Force 0.001008 0.001667 YES Maximum Displacement 0.740498 0.010000 NO RMS Displacement 0.134822 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.950145 0.000000 3 O 1.641821 1.634699 0.000000 4 O 1.595973 3.489637 2.503253 0.000000 5 O 1.620116 3.163641 2.595239 2.484435 0.000000 6 O 4.098075 1.612443 2.478025 4.685118 4.620172 7 O 3.447729 1.620204 2.506152 3.203556 3.712455 8 O 6.980262 8.484100 7.789867 5.455988 7.551573 9 O 5.586705 7.854977 6.749379 4.403313 6.293551 10 O 4.460907 5.609689 5.199800 2.938250 4.674478 11 O 1.472550 4.106575 2.573187 2.638104 2.640857 12 O 3.533140 1.470000 2.661702 4.291531 3.054280 13 O 6.181216 7.813885 7.380204 5.084058 5.771624 14 O 9.164975 9.515863 9.854542 8.184177 8.294944 15 N 6.532213 7.448653 7.307947 5.142633 6.329314 16 N 7.464454 8.382353 8.383145 6.398302 6.769153 17 C 2.613067 4.880639 3.888567 1.454452 3.125836 18 C 5.849205 6.972046 6.609536 4.323441 6.006576 19 C 3.910923 5.692850 4.878869 2.418508 4.467813 20 C 6.275512 7.901658 7.250275 4.798787 6.595682 21 C 5.120914 7.171639 6.282261 3.792688 5.551270 22 C 6.581359 7.777205 7.572590 5.385073 6.129169 23 C 8.263656 8.735935 8.970488 7.171905 7.544713 24 C 7.312875 7.724260 7.850445 5.941529 7.049182 25 C 8.126918 8.353051 8.647833 6.888713 7.625999 26 H 2.189132 3.331120 2.879914 3.371199 0.970575 27 H 4.163005 2.179588 2.544781 4.593001 4.988316 28 H 4.148957 2.158898 3.329265 3.864838 4.080402 29 H 7.910513 9.390994 8.737629 6.387701 8.414078 30 H 5.693275 8.197436 7.004648 4.712475 6.322526 31 H 7.756771 8.827386 8.784215 6.832924 6.926887 32 H 2.798235 5.453806 4.205771 2.084095 3.543249 33 H 2.912386 5.092173 4.291792 2.087445 2.820779 34 H 6.430696 7.238241 6.976410 4.855964 6.716280 35 H 4.090969 5.697642 4.812400 2.599238 4.973680 36 H 7.042662 8.749868 8.120991 5.641302 7.196323 37 H 5.166865 7.371768 6.498400 4.029353 5.326937 38 H 7.458422 7.660262 7.824008 6.017290 7.381605 39 H 8.873422 8.793336 9.242529 7.650623 8.371408 6 7 8 9 10 6 O 0.000000 7 O 2.589914 0.000000 8 O 9.475135 7.389701 0.000000 9 O 8.886777 7.229278 2.682227 0.000000 10 O 6.849109 4.543523 3.257865 3.593202 0.000000 11 O 4.940411 4.794102 7.488801 5.643257 5.434058 12 O 2.581896 2.627107 9.351757 8.662675 6.266705 13 O 9.291254 7.042935 4.317876 4.295272 3.127106 14 O 10.960738 8.504483 7.541991 8.577984 6.032296 15 N 8.777123 6.275094 3.617949 4.816792 2.348660 16 N 9.877263 7.438152 5.663617 6.365331 4.189255 17 C 6.135007 4.498974 4.565522 3.216099 2.413755 18 C 8.179545 5.799738 2.420796 3.646647 1.418127 19 C 6.848570 4.907199 3.108166 2.448974 1.431965 20 C 9.075261 6.889128 1.425870 2.477855 2.407682 21 C 8.357413 6.426813 2.432743 1.418406 2.369639 22 C 9.232849 6.819169 4.398604 5.003539 3.022008 23 C 10.165722 7.656465 6.353758 7.442543 4.865075 24 C 8.979467 6.397861 4.486499 6.052935 3.227511 25 C 9.658070 7.081968 5.754377 7.225865 4.376821 26 H 4.663193 4.220705 8.507619 7.148395 5.641201 27 H 0.970870 2.783765 9.121631 8.554561 6.741950 28 H 3.129449 0.969477 7.722747 7.767925 4.759362 29 H 10.395680 8.252915 0.967142 3.362042 4.033684 30 H 9.271783 7.727947 3.536958 0.967020 4.223608 31 H 10.373338 8.027587 6.342940 6.750545 4.889624 32 H 6.586290 5.285877 4.857128 2.917567 3.346733 33 H 6.510869 4.772246 5.014502 3.765367 2.596450 34 H 8.304431 5.911616 2.358532 4.207349 2.069333 35 H 6.638319 4.866447 3.043110 2.540649 2.086593 36 H 9.999093 7.766735 2.090557 3.020178 3.225826 37 H 8.679306 6.756370 3.313036 2.082651 2.799887 38 H 8.773813 6.211152 4.325003 6.174810 3.325689 39 H 10.014776 7.454863 6.516009 8.163556 5.204602 11 12 13 14 15 11 O 0.000000 12 O 4.660222 0.000000 13 O 6.902659 8.002280 0.000000 14 O 10.310419 9.312398 4.566518 0.000000 15 N 7.537292 7.832597 2.304946 4.059789 0.000000 16 N 8.463724 8.365434 2.281081 2.287038 2.331033 17 C 3.209342 5.509218 3.955037 7.651887 4.432210 18 C 6.739522 7.601245 2.811257 5.525120 1.472262 19 C 4.555764 6.467978 3.556088 7.224788 3.495464 20 C 6.864557 8.589789 2.904776 6.469763 2.585145 21 C 5.509696 7.855777 3.021758 7.210383 3.483108 22 C 7.498383 7.958816 1.225592 3.587617 1.395845 23 C 9.397066 8.686341 3.617417 1.219436 2.843864 24 C 8.459207 8.070820 3.543983 3.573874 1.382056 25 C 9.328812 8.492855 4.068126 2.392908 2.410368 26 H 2.875611 2.907308 6.583300 8.936740 7.233305 27 H 4.887329 3.412815 9.371603 11.272087 8.783254 28 H 5.559504 2.677720 7.068520 7.994740 6.178965 29 H 8.415716 10.225418 4.617886 7.569075 3.888946 30 H 5.567373 8.912170 4.414414 8.887985 5.356614 31 H 8.673533 8.687589 2.467053 2.480414 3.235156 32 H 2.847457 6.111523 4.539552 8.553392 5.290428 33 H 3.603229 5.436934 3.319031 6.939730 4.163813 34 H 7.362345 7.982547 3.842717 5.917471 2.052754 35 H 4.638002 6.682331 4.582419 8.082455 4.212714 36 H 7.595671 9.323157 2.560593 6.110642 2.664393 37 H 5.519940 7.869693 2.347012 6.825826 3.535057 38 H 8.622318 8.159767 4.382409 4.500328 2.083147 39 H 10.137371 8.917408 5.147297 2.706514 3.386840 16 17 18 19 20 16 N 0.000000 17 C 5.629910 0.000000 18 C 3.695237 3.593584 0.000000 19 C 5.186924 1.512053 2.334916 0.000000 20 C 4.428867 3.733574 1.549876 2.410476 0.000000 21 C 5.010595 2.525423 2.425480 1.540923 1.546881 22 C 1.375137 4.487532 2.482872 3.899600 3.100807 23 C 1.415190 6.607002 4.308478 6.072870 5.293702 24 C 2.669865 5.490446 2.456597 4.559621 3.743631 25 C 2.383236 6.471482 3.725092 5.719246 4.926920 26 H 7.512068 4.034286 6.965221 5.418022 7.541708 27 H 10.083927 6.039275 8.042664 6.637539 8.856062 28 H 7.163927 5.027104 5.916449 5.362690 7.150522 29 H 5.797463 5.449477 2.963746 4.012883 1.953952 30 H 6.621318 3.425585 4.342187 3.037566 3.154124 31 H 1.011983 5.991204 4.495533 5.730844 5.037563 32 H 6.442789 1.095318 4.365397 2.135744 4.150509 33 H 4.929352 1.094129 3.678866 2.151223 3.926866 34 H 4.382359 4.347579 1.094680 2.982912 2.137869 35 H 6.125907 2.148017 2.862219 1.097519 2.858720 36 H 4.061444 4.459175 2.206632 3.317609 1.090221 37 H 4.552699 2.615365 2.887873 2.170351 2.148280 38 H 3.749832 5.719030 2.568384 4.648440 3.901893 39 H 3.374702 7.364839 4.577545 6.592475 5.830372 21 22 23 24 25 21 C 0.000000 22 C 3.643982 0.000000 23 C 6.072277 2.515045 0.000000 24 C 4.759944 2.411690 2.425095 0.000000 25 C 5.887384 2.843015 1.450111 1.350980 0.000000 26 H 6.460714 6.962072 8.269275 7.922441 8.421267 27 H 8.142343 9.334422 10.401855 9.018847 9.808309 28 H 6.833201 6.709706 7.232810 6.130383 6.658914 29 H 3.171375 4.633140 6.425006 4.654376 5.837625 30 H 1.946273 5.306765 7.808591 6.665330 7.755332 31 H 5.445000 2.024719 2.071028 3.681796 3.300808 32 H 2.701361 5.259083 7.516823 6.435449 7.440791 33 H 2.833976 3.919694 5.979299 5.248044 6.055725 34 H 3.209694 3.336099 4.708925 2.462948 3.812836 35 H 2.165287 4.836898 6.902307 5.123395 6.371324 36 H 2.187124 2.837759 5.008480 3.849855 4.849920 37 H 1.093069 3.263731 5.772764 4.900595 5.852517 38 H 4.993686 3.354034 3.422439 1.082328 2.125870 39 H 6.849597 3.922237 2.185184 2.122710 1.079329 26 27 28 29 30 26 H 0.000000 27 H 5.144567 0.000000 28 H 4.547696 3.489734 0.000000 29 H 9.369575 10.048986 8.531627 0.000000 30 H 7.109700 8.982548 8.277933 4.110524 0.000000 31 H 7.593008 10.630743 7.759717 6.463257 6.869546 32 H 4.323288 6.422650 5.911446 5.729529 2.902218 33 H 3.704499 6.567973 5.136454 5.809278 3.830568 34 H 7.679108 8.094892 6.007097 2.811009 5.025526 35 H 5.899270 6.279239 5.438584 4.009076 3.286043 36 H 8.113161 9.832345 7.960365 2.146103 3.464786 37 H 6.182768 8.569720 7.099813 3.893750 2.120099 38 H 8.277206 8.730602 5.970673 4.506797 6.902149 39 H 9.140382 10.178058 6.938021 6.557681 8.741559 31 32 33 34 35 31 H 0.000000 32 H 6.717958 0.000000 33 H 5.166713 1.798160 0.000000 34 H 5.278121 5.112507 4.588996 0.000000 35 H 6.738677 2.516913 3.054809 3.153506 0.000000 36 H 4.558184 4.822232 4.442946 2.835829 3.895313 37 H 4.806113 2.752989 2.515330 3.862165 3.047235 38 H 4.761345 6.662753 5.669633 2.109385 4.989243 39 H 4.215892 8.365486 6.993069 4.467747 7.154883 36 37 38 39 36 H 0.000000 37 H 2.330640 0.000000 38 H 4.205823 5.351933 0.000000 39 H 5.795153 6.883425 2.475569 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.040567 0.788866 -0.937678 2 15 0 -4.173737 -1.457316 0.603084 3 8 0 -4.071464 0.108188 0.143758 4 8 0 -1.715410 0.929175 -0.059382 5 8 0 -2.622625 -0.407815 -1.946666 6 8 0 -5.459793 -1.366521 1.571480 7 8 0 -2.878097 -1.572658 1.569041 8 8 0 2.992233 2.906208 1.863437 9 8 0 1.439721 4.000569 -0.030348 10 8 0 1.075784 0.514162 0.759342 11 8 0 -3.618742 2.003397 -1.536870 12 8 0 -4.296895 -2.476948 -0.448621 13 8 0 3.087466 0.371002 -1.630517 14 8 0 4.903868 -3.779327 -1.057336 15 7 0 3.205596 -0.446781 0.521238 16 7 0 3.989897 -1.695179 -1.284334 17 6 0 -0.559408 1.564424 -0.672200 18 6 0 2.445193 0.678813 1.089024 19 6 0 0.508814 1.772450 0.377531 20 6 0 2.875366 2.111946 0.685050 21 6 0 1.682974 2.609719 -0.165399 22 6 0 3.407895 -0.524607 -0.857676 23 6 0 4.382469 -2.818093 -0.517709 24 6 0 3.515328 -1.518494 1.337067 25 6 0 4.087327 -2.659050 0.893113 26 1 0 -3.348595 -0.681841 -2.529669 27 1 0 -5.418086 -0.610982 2.179763 28 1 0 -2.534892 -2.479351 1.567694 29 1 0 3.932652 3.066134 2.022809 30 1 0 1.378499 4.378414 -0.918387 31 1 0 4.164528 -1.751509 -2.279543 32 1 0 -0.861325 2.539130 -1.070338 33 1 0 -0.181407 0.924428 -1.475094 34 1 0 2.585153 0.603671 2.172116 35 1 0 0.078106 2.279814 1.250239 36 1 0 3.796994 2.117209 0.102679 37 1 0 1.881033 2.338872 -1.205695 38 1 0 3.276374 -1.378026 2.383299 39 1 0 4.332961 -3.463593 1.569372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2549548 0.1008087 0.0838746 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2800.9745919031 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.43138227 A.U. after 16 cycles Convg = 0.7355D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005885210 RMS 0.001153434 Step number 11 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 8.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00239 0.00473 0.00765 0.01346 Eigenvalues --- 0.01364 0.02073 0.02247 0.02463 0.02593 Eigenvalues --- 0.02613 0.02667 0.02676 0.02772 0.02803 Eigenvalues --- 0.02873 0.03171 0.03674 0.04137 0.04540 Eigenvalues --- 0.05149 0.05273 0.05311 0.05365 0.05387 Eigenvalues --- 0.05444 0.05518 0.05534 0.05619 0.05810 Eigenvalues --- 0.05827 0.06133 0.06217 0.06732 0.07686 Eigenvalues --- 0.08708 0.10215 0.11637 0.13363 0.13768 Eigenvalues --- 0.13837 0.13902 0.14605 0.14758 0.15133 Eigenvalues --- 0.15866 0.15999 0.16001 0.16005 0.16009 Eigenvalues --- 0.16015 0.16092 0.16187 0.16461 0.17395 Eigenvalues --- 0.18669 0.19656 0.20792 0.21335 0.21526 Eigenvalues --- 0.21963 0.22075 0.22162 0.22399 0.23468 Eigenvalues --- 0.24421 0.24564 0.25006 0.25198 0.25538 Eigenvalues --- 0.26735 0.27148 0.27685 0.28202 0.33599 Eigenvalues --- 0.33911 0.34084 0.34297 0.34298 0.34996 Eigenvalues --- 0.37116 0.38501 0.39104 0.42154 0.42743 Eigenvalues --- 0.45318 0.48543 0.49301 0.50169 0.51199 Eigenvalues --- 0.51373 0.51949 0.53003 0.55933 0.57255 Eigenvalues --- 0.61028 0.61414 0.65134 0.66213 0.77078 Eigenvalues --- 0.77186 0.84111 0.92155 0.93858 0.94211 Eigenvalues --- 0.95626 0.96915 0.98365 0.99921 1.00107 Eigenvalues --- 1.038871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.963 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.26968 -1.26968 Cosine: 0.963 > 0.500 Length: 1.201 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.16420015 RMS(Int)= 0.02289939 Iteration 2 RMS(Cart)= 0.03738317 RMS(Int)= 0.00150708 Iteration 3 RMS(Cart)= 0.00179692 RMS(Int)= 0.00006469 Iteration 4 RMS(Cart)= 0.00000599 RMS(Int)= 0.00006458 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10259 -0.00258 0.00192 0.00104 0.00296 3.10555 R2 3.01595 -0.00058 -0.00446 -0.00203 -0.00649 3.00946 R3 3.06158 -0.00589 -0.00126 -0.00319 -0.00446 3.05712 R4 2.78272 0.00002 -0.00009 -0.00007 -0.00015 2.78256 R5 3.08913 -0.00194 0.00154 0.00088 0.00242 3.09156 R6 3.04708 -0.00526 -0.00319 -0.00424 -0.00743 3.03965 R7 3.06174 -0.00474 -0.00281 -0.00323 -0.00603 3.05571 R8 2.77790 0.00118 -0.00021 0.00082 0.00061 2.77851 R9 2.74852 -0.00160 0.00098 0.00018 0.00116 2.74967 R10 1.83412 0.00204 -0.00274 0.00045 -0.00229 1.83183 R11 1.83468 0.00152 -0.00317 -0.00029 -0.00347 1.83121 R12 1.83205 0.00252 -0.00376 0.00013 -0.00364 1.82841 R13 2.69450 -0.00309 0.00140 -0.00057 0.00083 2.69534 R14 1.82763 -0.00019 -0.00063 -0.00106 -0.00169 1.82595 R15 2.68040 -0.00210 0.00572 -0.00155 0.00417 2.68457 R16 1.82740 0.00006 -0.00135 -0.00035 -0.00169 1.82571 R17 2.67987 -0.00134 0.00208 -0.00152 0.00063 2.68050 R18 2.70602 0.00028 -0.00149 -0.00111 -0.00262 2.70340 R19 2.31603 -0.00336 0.00308 -0.00035 0.00272 2.31876 R20 2.30440 -0.00092 0.00102 -0.00015 0.00087 2.30527 R21 2.78217 -0.00118 0.00217 0.00041 0.00257 2.78475 R22 2.63777 0.00365 -0.00550 0.00129 -0.00420 2.63357 R23 2.61171 0.00120 -0.00181 0.00023 -0.00158 2.61013 R24 2.59863 0.00312 -0.00416 0.00059 -0.00356 2.59507 R25 2.67432 -0.00025 -0.00161 -0.00057 -0.00219 2.67214 R26 1.91237 0.00193 -0.00252 0.00044 -0.00209 1.91028 R27 2.85737 -0.00082 0.00070 -0.00139 -0.00069 2.85668 R28 2.06985 -0.00004 -0.00112 -0.00111 -0.00223 2.06762 R29 2.06760 0.00013 0.00041 0.00053 0.00094 2.06854 R30 2.92884 0.00220 -0.00529 0.00103 -0.00421 2.92463 R31 2.06864 0.00042 -0.00058 -0.00032 -0.00091 2.06774 R32 2.91192 -0.00017 -0.00259 -0.00297 -0.00564 2.90629 R33 2.07401 0.00051 -0.00025 0.00073 0.00048 2.07449 R34 2.92318 -0.00007 0.00605 0.00468 0.01070 2.93388 R35 2.06022 0.00134 -0.00115 0.00049 -0.00067 2.05955 R36 2.06560 -0.00032 -0.00236 -0.00056 -0.00292 2.06268 R37 2.74031 0.00306 -0.00509 0.00048 -0.00462 2.73570 R38 2.55298 -0.00084 0.00122 -0.00041 0.00080 2.55378 R39 2.04530 0.00152 -0.00292 0.00030 -0.00261 2.04269 R40 2.03964 0.00162 -0.00271 0.00047 -0.00224 2.03739 A1 1.76737 -0.00035 -0.00339 -0.00383 -0.00721 1.76016 A2 1.84000 -0.00108 0.00276 -0.00389 -0.00114 1.83886 A3 1.94274 0.00054 0.00351 0.00579 0.00929 1.95203 A4 1.76550 -0.00005 0.00114 0.00010 0.00123 1.76673 A5 2.06852 0.00001 -0.00200 -0.00084 -0.00283 2.06569 A6 2.04551 0.00063 -0.00194 0.00125 -0.00070 2.04481 A7 1.73628 0.00055 -0.00312 0.00017 -0.00295 1.73333 A8 1.75755 0.00057 0.00665 0.00684 0.01350 1.77105 A9 2.05836 -0.00051 0.00263 -0.00114 0.00152 2.05988 A10 1.85851 -0.00061 0.00077 -0.00151 -0.00075 1.85776 A11 1.98440 0.00007 0.00071 0.00207 0.00276 1.98716 A12 2.03104 0.00001 -0.00670 -0.00542 -0.01214 2.01889 A13 2.24133 0.00499 -0.02961 -0.00765 -0.03725 2.20407 A14 2.05608 0.00219 -0.00895 -0.00099 -0.00994 2.04614 A15 1.97108 0.00007 0.00100 -0.00054 0.00046 1.97154 A16 1.96691 0.00005 0.00277 0.00242 0.00520 1.97211 A17 1.92713 -0.00059 -0.00139 -0.00263 -0.00401 1.92312 A18 1.88388 0.00155 -0.00118 0.00603 0.00484 1.88872 A19 1.88237 0.00072 0.00086 0.00340 0.00426 1.88663 A20 1.92016 0.00097 0.00316 0.00210 0.00498 1.92514 A21 2.09262 -0.00158 -0.00079 0.00073 -0.00015 2.09246 A22 2.07254 0.00144 -0.00077 -0.00108 -0.00194 2.07060 A23 2.10299 0.00016 -0.00043 -0.00052 -0.00102 2.10197 A24 2.24563 0.00034 -0.00249 -0.00018 -0.00270 2.24293 A25 2.01035 -0.00026 0.00215 0.00041 0.00253 2.01288 A26 2.02717 -0.00007 0.00032 -0.00023 0.00006 2.02723 A27 1.90613 -0.00048 0.00180 -0.00099 0.00081 1.90694 A28 1.89942 0.00023 0.00170 0.00297 0.00468 1.90410 A29 1.90530 0.00016 -0.00194 -0.00213 -0.00408 1.90122 A30 1.90144 0.00030 -0.00273 0.00043 -0.00231 1.89914 A31 1.92394 -0.00009 -0.00122 -0.00116 -0.00238 1.92156 A32 1.92732 -0.00013 0.00243 0.00092 0.00336 1.93068 A33 1.89686 0.00127 0.00159 0.00051 0.00213 1.89899 A34 1.89102 -0.00079 0.00116 -0.00075 0.00031 1.89133 A35 1.92358 -0.00019 -0.00214 -0.00060 -0.00269 1.92088 A36 2.05226 -0.00086 -0.00116 0.00070 -0.00041 2.05185 A37 1.83699 -0.00018 -0.00013 -0.00088 -0.00104 1.83595 A38 1.86072 0.00077 0.00040 0.00095 0.00136 1.86208 A39 1.92190 -0.00091 0.00665 -0.00229 0.00447 1.92637 A40 1.84388 -0.00022 0.00518 0.00013 0.00512 1.84900 A41 1.92792 0.00033 -0.00031 -0.00009 -0.00033 1.92759 A42 1.94815 0.00147 -0.00638 0.00122 -0.00507 1.94308 A43 1.91600 -0.00020 -0.00189 0.00061 -0.00139 1.91461 A44 1.90500 -0.00047 -0.00304 0.00041 -0.00268 1.90232 A45 1.89908 0.00003 -0.00402 -0.00492 -0.00893 1.89015 A46 1.91589 -0.00040 0.00631 0.00465 0.01100 1.92689 A47 1.94925 0.00007 -0.00224 0.00081 -0.00151 1.94775 A48 1.79970 0.00001 0.00189 -0.00213 -0.00037 1.79932 A49 1.95879 -0.00032 0.00050 -0.00067 -0.00014 1.95865 A50 1.93521 0.00059 -0.00196 0.00208 0.00018 1.93538 A51 1.94827 0.00033 -0.01663 -0.01076 -0.02727 1.92100 A52 1.97729 -0.00012 0.01245 0.00973 0.02227 1.99956 A53 1.94407 0.00050 -0.00129 0.00161 -0.00008 1.94398 A54 1.79139 0.00008 0.00234 -0.00081 0.00143 1.79282 A55 1.91640 -0.00046 0.00315 -0.00130 0.00178 1.91818 A56 1.87951 -0.00041 0.00086 0.00151 0.00234 1.88185 A57 2.14635 0.00045 -0.00013 0.00148 0.00133 2.14768 A58 2.13774 0.00059 -0.00261 -0.00141 -0.00404 2.13370 A59 1.99907 -0.00103 0.00273 0.00001 0.00273 2.00181 A60 2.09943 0.00036 -0.00138 0.00010 -0.00127 2.09816 A61 2.21932 -0.00018 -0.00032 -0.00011 -0.00042 2.21890 A62 1.96443 -0.00018 0.00171 -0.00002 0.00167 1.96610 A63 2.15985 0.00006 -0.00126 -0.00009 -0.00135 2.15849 A64 2.00479 -0.00090 0.00218 -0.00166 0.00053 2.00532 A65 2.11847 0.00084 -0.00092 0.00175 0.00083 2.11930 A66 2.09264 0.00063 -0.00061 0.00039 -0.00024 2.09240 A67 2.07317 -0.00079 0.00205 -0.00075 0.00130 2.07447 A68 2.11738 0.00015 -0.00144 0.00036 -0.00107 2.11630 D1 -1.38776 -0.00158 -0.12804 -0.12004 -0.24809 -1.63586 D2 0.44563 -0.00205 -0.12718 -0.12232 -0.24952 0.19611 D3 2.68084 -0.00167 -0.12539 -0.11972 -0.24509 2.43576 D4 -3.09472 -0.00003 0.10459 0.08232 0.18690 -2.90782 D5 1.29649 0.00122 0.10228 0.08746 0.18974 1.48623 D6 -0.96539 0.00041 0.10530 0.08629 0.19160 -0.77379 D7 1.23243 -0.00000 0.04213 0.02749 0.06961 1.30205 D8 3.06721 -0.00069 0.03964 0.02233 0.06197 3.12917 D9 -0.93961 -0.00028 0.03660 0.02217 0.05877 -0.88084 D10 -3.06773 -0.00109 0.02323 0.00430 0.02753 -3.04020 D11 1.31435 -0.00073 0.02160 0.00419 0.02582 1.34017 D12 -0.91483 -0.00087 0.02324 0.00642 0.02963 -0.88520 D13 -0.79772 -0.00025 0.02254 0.01706 0.03960 -0.75811 D14 1.02135 0.00040 0.02878 0.02407 0.05286 1.07421 D15 -3.00206 -0.00003 0.02106 0.01723 0.03828 -2.96379 D16 -2.64203 0.00079 0.11240 0.09407 0.20651 -2.43551 D17 1.83752 0.00017 0.11325 0.09190 0.20517 2.04269 D18 -0.39506 0.00059 0.11677 0.09452 0.21122 -0.18383 D19 3.00276 0.00023 -0.04023 -0.02281 -0.06303 2.93973 D20 0.92895 0.00001 -0.03897 -0.02449 -0.06346 0.86548 D21 -1.17576 -0.00007 -0.04180 -0.02613 -0.06792 -1.24368 D22 1.88757 0.00035 0.11079 0.11254 0.22346 2.11103 D23 -2.43808 0.00016 0.11417 0.10983 0.22389 -2.21419 D24 -0.28431 0.00069 0.11462 0.11637 0.23097 -0.05334 D25 -2.00799 -0.00021 -0.18439 -0.16521 -0.34997 -2.35796 D26 2.26330 -0.00045 -0.18454 -0.16330 -0.34753 1.91577 D27 0.14116 -0.00020 -0.19360 -0.17353 -0.36708 -0.22592 D28 -2.41254 0.00053 0.01417 0.00728 0.02147 -2.39107 D29 -0.16385 -0.00023 0.01462 0.00799 0.02266 -0.14119 D30 1.86595 0.00013 0.01459 0.00837 0.02298 1.88893 D31 2.56962 0.00134 -0.02251 -0.00281 -0.02534 2.54428 D32 0.46353 0.00020 -0.02151 -0.00310 -0.02476 0.43877 D33 -1.59439 0.00070 -0.02070 -0.00362 -0.02434 -1.61872 D34 1.25398 -0.00030 0.00120 -0.00379 -0.00263 1.25136 D35 -0.90107 0.00034 -0.00086 -0.00373 -0.00455 -0.90562 D36 -2.96884 0.00001 -0.00058 -0.00471 -0.00527 -2.97412 D37 -1.70308 -0.00049 0.01404 0.00149 0.01548 -1.68760 D38 2.42505 0.00015 0.01199 0.00154 0.01356 2.43861 D39 0.35728 -0.00017 0.01227 0.00057 0.01284 0.37011 D40 0.12193 0.00063 0.00250 0.00891 0.01142 0.13335 D41 -3.01235 -0.00072 0.00639 -0.00269 0.00370 -3.00865 D42 3.07573 0.00095 -0.01061 0.00348 -0.00711 3.06862 D43 -0.05855 -0.00041 -0.00671 -0.00811 -0.01484 -0.07338 D44 3.02062 0.00010 -0.00769 -0.00097 -0.00867 3.01196 D45 -0.13448 0.00019 -0.00740 -0.00080 -0.00819 -0.14267 D46 0.06469 0.00011 0.00527 0.00420 0.00945 0.07414 D47 -3.09041 0.00019 0.00557 0.00438 0.00993 -3.08048 D48 -3.11524 -0.00083 0.00587 -0.00672 -0.00084 -3.11608 D49 0.01908 0.00052 0.00200 0.00483 0.00684 0.02592 D50 0.03550 -0.00111 0.01576 -0.00626 0.00952 0.04503 D51 -3.11336 0.00024 0.01189 0.00529 0.01720 -3.09616 D52 -3.12714 -0.00033 0.00732 -0.00457 0.00275 -3.12438 D53 0.01718 -0.00030 0.00406 0.00250 0.00657 0.02375 D54 0.00523 -0.00005 -0.00266 -0.00503 -0.00767 -0.00244 D55 -3.13364 -0.00002 -0.00592 0.00204 -0.00385 -3.13749 D56 1.23208 -0.00016 -0.02061 0.01587 -0.00466 1.22743 D57 -3.00890 -0.00010 -0.01386 0.01533 0.00138 -3.00751 D58 -0.89419 0.00015 -0.02332 0.01707 -0.00624 -0.90043 D59 -2.97855 0.00002 -0.01910 0.01913 0.00012 -2.97843 D60 -0.93634 0.00008 -0.01235 0.01860 0.00616 -0.93019 D61 1.17837 0.00032 -0.02180 0.02034 -0.00147 1.17690 D62 -0.86114 -0.00001 -0.01861 0.01983 0.00130 -0.85983 D63 1.18107 0.00006 -0.01186 0.01929 0.00734 1.18841 D64 -2.98741 0.00030 -0.02131 0.02103 -0.00028 -2.98769 D65 1.83480 -0.00023 0.00570 -0.00642 -0.00073 1.83407 D66 -0.19862 0.00021 -0.00072 -0.00855 -0.00923 -0.20786 D67 -2.28214 -0.00034 0.00023 -0.00941 -0.00915 -2.29129 D68 -2.29039 0.00018 0.00797 -0.00584 0.00211 -2.28828 D69 1.95938 0.00062 0.00155 -0.00797 -0.00640 1.95298 D70 -0.12414 0.00007 0.00251 -0.00883 -0.00631 -0.13045 D71 -0.23529 -0.00001 0.00739 -0.00584 0.00154 -0.23374 D72 -2.26871 0.00043 0.00096 -0.00797 -0.00696 -2.27567 D73 1.93096 -0.00012 0.00192 -0.00883 -0.00688 1.92408 D74 -2.68831 0.00006 0.01289 -0.00757 0.00538 -2.68293 D75 -0.56503 0.00013 0.02073 -0.00195 0.01882 -0.54621 D76 1.43007 -0.00048 0.02413 -0.00116 0.02293 1.45301 D77 1.50600 0.00048 0.00512 -0.00556 -0.00038 1.50562 D78 -2.65390 0.00055 0.01296 0.00007 0.01306 -2.64084 D79 -0.65881 -0.00006 0.01637 0.00086 0.01718 -0.64163 D80 -0.61510 0.00010 0.01384 -0.00740 0.00643 -0.60867 D81 1.50818 0.00017 0.02168 -0.00177 0.01987 1.52806 D82 -2.77990 -0.00045 0.02508 -0.00098 0.02399 -2.75592 D83 0.53268 0.00039 -0.02284 0.00252 -0.02037 0.51231 D84 -1.57071 0.00001 -0.01073 0.01098 0.00022 -1.57048 D85 2.69063 0.00065 -0.01569 0.01220 -0.00340 2.68723 D86 2.55412 0.00026 -0.02379 -0.00220 -0.02606 2.52806 D87 0.45074 -0.00012 -0.01167 0.00626 -0.00546 0.44527 D88 -1.57111 0.00052 -0.01663 0.00748 -0.00909 -1.58020 D89 -1.62931 0.00018 -0.02307 -0.00320 -0.02635 -1.65566 D90 2.55049 -0.00021 -0.01096 0.00526 -0.00576 2.54473 D91 0.52864 0.00044 -0.01592 0.00648 -0.00938 0.51926 D92 3.12956 -0.00007 -0.00912 0.00085 -0.00825 3.12131 D93 -0.01191 -0.00004 -0.00556 0.00242 -0.00313 -0.01504 D94 -0.01498 -0.00010 -0.00559 -0.00680 -0.01239 -0.02737 D95 3.12673 -0.00007 -0.00203 -0.00524 -0.00727 3.11946 D96 -0.02434 0.00017 0.00140 0.00387 0.00524 -0.01910 D97 3.11713 0.00014 -0.00227 0.00226 -0.00000 3.11712 D98 3.13161 0.00009 0.00106 0.00370 0.00474 3.13635 D99 -0.01011 0.00006 -0.00261 0.00210 -0.00051 -0.01062 Item Value Threshold Converged? Maximum Force 0.005885 0.002500 NO RMS Force 0.001153 0.001667 YES Maximum Displacement 1.129561 0.010000 NO RMS Displacement 0.190475 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.925624 0.000000 3 O 1.643389 1.635981 0.000000 4 O 1.592540 3.595745 2.494431 0.000000 5 O 1.617758 3.062498 2.593499 2.481222 0.000000 6 O 4.085144 1.608512 2.472930 4.718914 4.566290 7 O 3.448519 1.617011 2.518644 3.388520 3.480408 8 O 6.978848 8.708357 7.743843 5.473487 7.656138 9 O 5.509726 7.896939 6.583180 4.368251 6.384291 10 O 4.476560 5.926014 5.248210 2.939974 4.761394 11 O 1.472468 4.041345 2.582552 2.632828 2.638176 12 O 3.485356 1.470323 2.664301 4.440044 2.991150 13 O 6.163760 8.129244 7.435119 5.051331 5.918753 14 O 9.163951 9.996937 10.021803 8.141766 8.360429 15 N 6.543155 7.852562 7.401347 5.131513 6.427254 16 N 7.455736 8.800248 8.503839 6.357582 6.870155 17 C 2.602756 5.013839 3.864581 1.455064 3.235312 18 C 5.859868 7.310736 6.654513 4.326269 6.102796 19 C 3.898310 5.878428 4.841152 2.419396 4.557846 20 C 6.268044 8.157349 7.233216 4.801286 6.716440 21 C 5.096136 7.343522 6.223539 3.787801 5.680570 22 C 6.573530 8.154372 7.659968 5.353010 6.245797 23 C 8.262548 9.202815 9.119186 7.132739 7.614382 24 C 7.324086 8.173647 7.968765 5.923628 7.105958 25 C 8.131299 8.829332 8.790151 6.857244 7.669875 26 H 2.186395 3.195013 2.909895 3.367846 0.969361 27 H 4.153950 2.178093 2.526085 4.580060 4.923201 28 H 4.019065 2.151898 3.285202 3.968408 3.661074 29 H 7.888058 9.662390 8.697695 6.398129 8.522725 30 H 5.887955 8.464003 7.102310 4.912545 6.685969 31 H 7.747323 9.232132 8.908909 6.791427 7.048499 32 H 2.763475 5.483595 4.111461 2.087118 3.657787 33 H 2.929432 5.295838 4.343116 2.085411 2.994068 34 H 6.452022 7.592761 7.025705 4.871671 6.791458 35 H 4.062412 5.819750 4.715227 2.601639 5.018508 36 H 7.031965 9.021886 8.114548 5.637801 7.334740 37 H 5.142853 7.559485 6.465659 4.018926 5.489789 38 H 7.475683 8.105437 7.934352 6.009041 7.419000 39 H 8.877972 9.286662 9.395173 7.617125 8.390176 6 7 8 9 10 6 O 0.000000 7 O 2.583485 0.000000 8 O 9.521593 7.830001 0.000000 9 O 8.756901 7.507000 2.723447 0.000000 10 O 7.027293 4.976240 3.249642 3.579416 0.000000 11 O 4.922661 4.824413 7.421946 5.473579 5.380578 12 O 2.581121 2.614709 9.719955 8.793006 6.748542 13 O 9.496673 7.397154 4.317791 4.302636 3.132604 14 O 11.397355 8.866386 7.535171 8.584068 6.029293 15 N 9.060563 6.735386 3.610368 4.826687 2.351836 16 N 10.213986 7.811693 5.659288 6.371863 4.188576 17 C 6.165830 4.743350 4.578309 3.185965 2.416090 18 C 8.374668 6.266673 2.411565 3.653119 1.418459 19 C 6.892036 5.260445 3.121069 2.425403 1.430578 20 C 9.171127 7.316799 1.426311 2.502485 2.406368 21 C 8.376201 6.777937 2.447186 1.420614 2.370708 22 C 9.503901 7.212689 4.395292 5.012270 3.022615 23 C 10.566111 8.047283 6.346841 7.448584 4.860699 24 C 9.325392 6.870010 4.480129 6.061675 3.220955 25 C 10.057120 7.516057 5.750433 7.234445 4.368984 26 H 4.623906 3.948603 8.595601 7.200524 5.727558 27 H 0.969036 2.803467 9.043901 8.336496 6.793387 28 H 3.204381 0.967552 8.263347 8.067909 5.255433 29 H 10.486746 8.765163 0.966250 3.277254 4.082279 30 H 9.378917 8.180784 3.416148 0.966125 4.276647 31 H 10.707929 8.368121 6.337084 6.756031 4.892740 32 H 6.516081 5.470647 4.872591 2.879392 3.345716 33 H 6.629309 5.008923 5.017220 3.747987 2.597746 34 H 8.511974 6.414921 2.346377 4.217744 2.067356 35 H 6.603742 5.212542 3.068775 2.502466 2.085350 36 H 10.116077 8.190777 2.089629 3.055970 3.227210 37 H 8.730227 7.083443 3.323571 2.083325 2.813330 38 H 9.110705 6.709432 4.318150 6.183269 3.315895 39 H 10.446090 7.883237 6.511731 8.171153 5.192828 11 12 13 14 15 11 O 0.000000 12 O 4.475684 0.000000 13 O 6.734310 8.524466 0.000000 14 O 10.181520 10.103785 4.562054 0.000000 15 N 7.444877 8.466772 2.305025 4.056853 0.000000 16 N 8.316923 9.052674 2.278121 2.285572 2.329622 17 C 3.114981 5.719288 3.919246 7.610484 4.415883 18 C 6.667509 8.126616 2.812437 5.523052 1.473624 19 C 4.475431 6.765111 3.541289 7.207907 3.492133 20 C 6.760809 9.005359 2.904770 6.467718 2.584056 21 C 5.380232 8.150060 3.015374 7.202547 3.482751 22 C 7.357966 8.572935 1.227032 3.583699 1.393623 23 C 9.274312 9.448044 3.613336 1.219894 2.840606 24 C 8.384320 8.775467 3.542676 3.572438 1.381220 25 C 9.237374 9.254902 4.065235 2.390831 2.409130 26 H 2.853575 2.730060 6.718911 9.031312 7.338129 27 H 4.925893 3.410338 9.444074 11.534986 8.913775 28 H 5.437660 2.629024 7.442819 8.438750 6.744828 29 H 8.284100 10.652290 4.632331 7.682317 3.992482 30 H 5.673668 9.260116 4.379354 8.835353 5.307429 31 H 8.509438 9.359928 2.464040 2.477847 3.232928 32 H 2.716018 6.177981 4.495766 8.506289 5.270582 33 H 3.497453 5.751999 3.272534 6.881068 4.133206 34 H 7.324471 8.522197 3.843020 5.915287 2.052790 35 H 4.581863 6.891565 4.573443 8.078500 4.222538 36 H 7.467003 9.770634 2.564167 6.110843 2.662603 37 H 5.356220 8.188952 2.346018 6.822353 3.540353 38 H 8.576448 8.845702 4.380336 4.497873 2.081649 39 H 10.058216 9.706788 5.143147 2.704638 3.384266 16 17 18 19 20 16 N 0.000000 17 C 5.588836 0.000000 18 C 3.694330 3.590733 0.000000 19 C 5.169786 1.511690 2.338109 0.000000 20 C 4.427818 3.731103 1.547649 2.413961 0.000000 21 C 5.003132 2.518294 2.427813 1.537941 1.552544 22 C 1.373254 4.453394 2.482046 3.885416 3.100754 23 C 1.414033 6.567823 4.305919 6.056432 5.291770 24 C 2.669107 5.469027 2.455661 4.552675 3.744588 25 C 2.381560 6.439327 3.724184 5.706908 4.928805 26 H 7.625863 4.111275 7.059523 5.487904 7.644911 27 H 10.262612 6.001535 8.098843 6.582663 8.825092 28 H 7.596617 5.215268 6.483328 5.732105 7.652882 29 H 5.878485 5.428565 3.048238 4.011206 1.956945 30 H 6.573984 3.617354 4.305330 3.140814 3.051697 31 H 1.010878 5.949620 4.494383 5.713835 5.034360 32 H 6.395865 1.094139 4.359682 2.132859 4.144709 33 H 4.872046 1.094625 3.665777 2.149560 3.916939 34 H 4.381137 4.354839 1.094200 2.993989 2.136615 35 H 6.119580 2.146879 2.877050 1.097775 2.870770 36 H 4.063697 4.450596 2.204286 3.318398 1.089869 37 H 4.550131 2.601789 2.895989 2.167872 2.153868 38 H 3.747669 5.705667 2.566709 4.645699 3.903143 39 H 3.372152 7.331446 4.575080 6.578887 5.831998 21 22 23 24 25 21 C 0.000000 22 C 3.639202 0.000000 23 C 6.064895 2.510675 0.000000 24 C 4.758656 2.408331 2.423150 0.000000 25 C 5.883922 2.838786 1.447668 1.351404 0.000000 26 H 6.560054 7.080728 8.363400 7.999378 8.492160 27 H 8.057301 9.457275 10.632033 9.200308 10.035130 28 H 7.208113 7.161380 7.718908 6.753256 7.236539 29 H 3.116633 4.698165 6.539941 4.802653 5.987505 30 H 1.950425 5.263167 7.756231 6.615023 7.703723 31 H 5.436313 2.023735 2.069151 3.679915 3.297737 32 H 2.688283 5.220119 7.473115 6.412621 7.406743 33 H 2.828256 3.871257 5.922698 5.209885 6.005176 34 H 3.215447 3.334254 4.706355 2.462808 3.813208 35 H 2.160881 4.832616 6.899186 5.132707 6.375115 36 H 2.191999 2.841500 5.009204 3.852124 4.854585 37 H 1.091522 3.265358 5.770211 4.904145 5.853445 38 H 4.994216 3.349620 3.419355 1.080946 2.125580 39 H 6.845407 3.916784 2.182832 2.121468 1.078143 26 27 28 29 30 26 H 0.000000 27 H 5.116667 0.000000 28 H 4.062504 3.594479 0.000000 29 H 9.456780 10.006502 9.169208 0.000000 30 H 7.439250 9.004703 8.717282 3.787333 0.000000 31 H 7.725542 10.811569 8.129104 6.518961 6.825029 32 H 4.392984 6.307163 6.027854 5.673389 3.136528 33 H 3.841154 6.606484 5.298625 5.785809 4.007633 34 H 7.758658 8.159644 6.649770 2.942470 4.975935 35 H 5.926738 6.153356 5.820663 4.018305 3.379964 36 H 8.233080 9.817094 8.455402 2.132287 3.313160 37 H 6.311624 8.517741 7.425943 3.832282 2.132077 38 H 8.337000 8.904789 6.652895 4.676659 6.853040 39 H 9.192296 10.432354 7.533674 6.724715 8.688172 31 32 33 34 35 31 H 0.000000 32 H 6.668005 0.000000 33 H 5.111036 1.799692 0.000000 34 H 5.275856 5.118602 4.582884 0.000000 35 H 6.730011 2.512462 3.053296 3.181712 0.000000 36 H 4.556988 4.808735 4.426218 2.831881 3.904347 37 H 4.802061 2.725908 2.507075 3.870809 3.040312 38 H 4.758101 6.649420 5.639483 2.109751 5.004788 39 H 4.212026 8.331043 6.940695 4.467096 7.158595 36 37 38 39 36 H 0.000000 37 H 2.335814 0.000000 38 H 4.207421 5.356407 0.000000 39 H 5.799933 6.883288 2.474438 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.951000 0.664166 -0.960985 2 15 0 -4.486308 -1.276298 0.600010 3 8 0 -4.041603 0.245019 0.194708 4 8 0 -1.623479 0.787096 -0.089917 5 8 0 -2.659921 -0.695062 -1.788581 6 8 0 -5.659738 -0.934581 1.645766 7 8 0 -3.217176 -1.759279 1.477939 8 8 0 3.035246 2.942403 1.810082 9 8 0 1.394220 3.945309 -0.118228 10 8 0 1.167707 0.488892 0.784043 11 8 0 -3.393180 1.838520 -1.731395 12 8 0 -4.897821 -2.186329 -0.479039 13 8 0 3.167892 0.324866 -1.621276 14 8 0 5.070415 -3.766950 -0.950616 15 7 0 3.320307 -0.429457 0.551489 16 7 0 4.111428 -1.710667 -1.226084 17 6 0 -0.478180 1.436361 -0.709559 18 6 0 2.536499 0.694145 1.094378 19 6 0 0.569522 1.711906 0.344766 20 6 0 2.928882 2.122976 0.647505 21 6 0 1.718298 2.565746 -0.217846 22 6 0 3.509171 -0.543672 -0.824546 23 6 0 4.529913 -2.803762 -0.432671 24 6 0 3.646453 -1.476076 1.391720 25 6 0 4.232360 -2.619256 0.972022 26 1 0 -3.386981 -0.940119 -2.381026 27 1 0 -5.426477 -0.218722 2.255819 28 1 0 -2.997795 -2.678428 1.270106 29 1 0 3.933578 3.296113 1.849156 30 1 0 1.625238 4.369031 -0.955180 31 1 0 4.290399 -1.785873 -2.218146 32 1 0 -0.798468 2.387325 -1.145704 33 1 0 -0.070368 0.776126 -1.481559 34 1 0 2.686263 0.651389 2.177437 35 1 0 0.112534 2.240896 1.191195 36 1 0 3.848901 2.134085 0.063333 37 1 0 1.923246 2.278685 -1.250810 38 1 0 3.408892 -1.314107 2.433725 39 1 0 4.490500 -3.402996 1.665929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2657355 0.0947452 0.0805277 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2788.5058602623 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.43331814 A.U. after 13 cycles Convg = 0.9052D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005767644 RMS 0.001360371 Step number 12 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00240 0.00472 0.00727 0.01351 Eigenvalues --- 0.01382 0.02098 0.02393 0.02473 0.02594 Eigenvalues --- 0.02665 0.02672 0.02695 0.02791 0.02808 Eigenvalues --- 0.02873 0.03156 0.03702 0.04137 0.04601 Eigenvalues --- 0.05127 0.05292 0.05332 0.05342 0.05387 Eigenvalues --- 0.05420 0.05508 0.05539 0.05557 0.05839 Eigenvalues --- 0.05885 0.06151 0.06237 0.06712 0.07629 Eigenvalues --- 0.08699 0.10286 0.11658 0.13349 0.13765 Eigenvalues --- 0.13847 0.14051 0.14585 0.14771 0.15155 Eigenvalues --- 0.15867 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16050 0.16109 0.16285 0.16389 0.17397 Eigenvalues --- 0.18660 0.19653 0.20799 0.21399 0.21908 Eigenvalues --- 0.22035 0.22115 0.22358 0.23095 0.23356 Eigenvalues --- 0.24316 0.24521 0.25012 0.25319 0.25781 Eigenvalues --- 0.26119 0.27371 0.27575 0.28108 0.33595 Eigenvalues --- 0.33904 0.34169 0.34297 0.34348 0.34945 Eigenvalues --- 0.37138 0.38585 0.39192 0.42079 0.42992 Eigenvalues --- 0.45498 0.48544 0.49384 0.50291 0.51222 Eigenvalues --- 0.51372 0.52172 0.53810 0.56492 0.57118 Eigenvalues --- 0.61030 0.61748 0.64963 0.68414 0.77074 Eigenvalues --- 0.77190 0.85320 0.92861 0.93868 0.94780 Eigenvalues --- 0.95421 0.96296 0.98379 0.99932 1.00357 Eigenvalues --- 1.054211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.363 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.57614 -0.29918 0.27086 -0.79625 0.18557 DIIS coeff's: 0.18116 -0.22366 0.10536 Cosine: 0.764 > 0.490 Length: 1.458 GDIIS step was calculated using 8 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.16695239 RMS(Int)= 0.02296986 Iteration 2 RMS(Cart)= 0.03606074 RMS(Int)= 0.00142856 Iteration 3 RMS(Cart)= 0.00171952 RMS(Int)= 0.00008995 Iteration 4 RMS(Cart)= 0.00000541 RMS(Int)= 0.00008988 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008988 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10555 -0.00175 0.00138 -0.00010 0.00128 3.10684 R2 3.00946 0.00191 -0.00352 -0.00270 -0.00622 3.00325 R3 3.05712 -0.00418 -0.00129 -0.00499 -0.00627 3.05085 R4 2.78256 0.00054 -0.00009 -0.00007 -0.00016 2.78241 R5 3.09156 -0.00161 0.00099 -0.00031 0.00068 3.09224 R6 3.03965 -0.00413 -0.00283 -0.00669 -0.00953 3.03012 R7 3.05571 -0.00270 -0.00237 -0.00512 -0.00750 3.04821 R8 2.77851 0.00248 -0.00004 0.00145 0.00140 2.77991 R9 2.74967 -0.00088 0.00068 -0.00046 0.00022 2.74990 R10 1.83183 0.00395 -0.00208 0.00106 -0.00102 1.83080 R11 1.83121 0.00317 -0.00247 -0.00015 -0.00261 1.82860 R12 1.82841 0.00422 -0.00289 0.00046 -0.00243 1.82598 R13 2.69534 -0.00307 0.00162 -0.00331 -0.00169 2.69365 R14 1.82595 -0.00001 -0.00062 -0.00077 -0.00139 1.82456 R15 2.68457 -0.00411 0.00389 -0.00336 0.00053 2.68510 R16 1.82571 0.00116 -0.00084 0.00057 -0.00026 1.82545 R17 2.68050 -0.00168 0.00110 -0.00143 -0.00014 2.68036 R18 2.70340 0.00076 -0.00113 -0.00046 -0.00169 2.70171 R19 2.31876 -0.00434 0.00220 -0.00105 0.00115 2.31991 R20 2.30527 -0.00097 0.00078 -0.00024 0.00055 2.30581 R21 2.78475 -0.00181 0.00177 -0.00084 0.00093 2.78568 R22 2.63357 0.00468 -0.00411 0.00228 -0.00183 2.63174 R23 2.61013 0.00218 -0.00144 0.00097 -0.00047 2.60965 R24 2.59507 0.00456 -0.00326 0.00172 -0.00155 2.59353 R25 2.67214 0.00065 -0.00140 -0.00099 -0.00239 2.66975 R26 1.91028 0.00284 -0.00206 0.00095 -0.00111 1.90917 R27 2.85668 -0.00040 0.00035 -0.00044 -0.00008 2.85660 R28 2.06762 0.00003 -0.00099 -0.00107 -0.00206 2.06556 R29 2.06854 -0.00006 0.00036 0.00024 0.00061 2.06915 R30 2.92463 0.00184 -0.00437 0.00167 -0.00246 2.92218 R31 2.06774 0.00049 -0.00067 0.00038 -0.00028 2.06745 R32 2.90629 -0.00037 -0.00196 -0.00444 -0.00669 2.89960 R33 2.07449 0.00050 -0.00017 0.00102 0.00085 2.07535 R34 2.93388 -0.00053 0.00492 0.00546 0.01032 2.94421 R35 2.05955 0.00152 -0.00096 0.00142 0.00046 2.06002 R36 2.06268 0.00076 -0.00151 0.00004 -0.00147 2.06121 R37 2.73570 0.00459 -0.00400 0.00156 -0.00244 2.73325 R38 2.55378 -0.00102 0.00090 -0.00082 0.00008 2.55386 R39 2.04269 0.00244 -0.00238 0.00081 -0.00157 2.04112 R40 2.03739 0.00246 -0.00224 0.00103 -0.00122 2.03618 A1 1.76016 -0.00033 -0.00218 -0.00461 -0.00677 1.75339 A2 1.83886 -0.00241 0.00124 -0.00764 -0.00638 1.83248 A3 1.95203 0.00130 0.00351 0.00833 0.01184 1.96387 A4 1.76673 0.00064 0.00116 0.00276 0.00392 1.77065 A5 2.06569 -0.00027 -0.00194 -0.00158 -0.00351 2.06218 A6 2.04481 0.00063 -0.00179 0.00084 -0.00096 2.04385 A7 1.73333 0.00108 -0.00171 0.00157 -0.00012 1.73321 A8 1.77105 0.00102 0.00615 0.01018 0.01636 1.78741 A9 2.05988 -0.00194 0.00112 -0.00484 -0.00368 2.05620 A10 1.85776 -0.00179 0.00047 -0.00536 -0.00490 1.85286 A11 1.98716 0.00104 0.00088 0.00443 0.00526 1.99243 A12 2.01889 0.00056 -0.00596 -0.00500 -0.01097 2.00792 A13 2.20407 0.00577 -0.02303 -0.00874 -0.03176 2.17231 A14 2.04614 0.00417 -0.00636 0.00403 -0.00233 2.04381 A15 1.97154 -0.00072 0.00058 -0.00285 -0.00227 1.96927 A16 1.97211 0.00017 0.00280 0.00283 0.00563 1.97774 A17 1.92312 -0.00038 -0.00036 -0.00384 -0.00420 1.91892 A18 1.88872 0.00127 -0.00076 0.00553 0.00477 1.89349 A19 1.88663 0.00021 0.00099 0.00202 0.00300 1.88963 A20 1.92514 0.00087 0.00236 0.00200 0.00436 1.92950 A21 2.09246 -0.00173 0.00113 -0.00213 -0.00105 2.09141 A22 2.07060 0.00142 -0.00183 0.00138 -0.00050 2.07009 A23 2.10197 0.00036 -0.00083 0.00037 -0.00056 2.10141 A24 2.24293 0.00066 -0.00216 0.00061 -0.00161 2.24132 A25 2.01288 -0.00056 0.00181 -0.00037 0.00141 2.01429 A26 2.02723 -0.00009 0.00035 -0.00021 0.00010 2.02733 A27 1.90694 -0.00095 0.00106 -0.00139 -0.00033 1.90661 A28 1.90410 0.00010 0.00152 0.00263 0.00415 1.90825 A29 1.90122 0.00043 -0.00154 -0.00127 -0.00282 1.89840 A30 1.89914 0.00082 -0.00191 0.00229 0.00038 1.89952 A31 1.92156 0.00002 -0.00096 -0.00172 -0.00269 1.91888 A32 1.93068 -0.00043 0.00186 -0.00051 0.00135 1.93202 A33 1.89899 0.00120 0.00060 0.00450 0.00498 1.90398 A34 1.89133 -0.00074 0.00088 -0.00248 -0.00135 1.88998 A35 1.92088 0.00003 -0.00176 -0.00047 -0.00227 1.91861 A36 2.05185 -0.00104 0.00040 -0.00177 -0.00144 2.05041 A37 1.83595 -0.00011 -0.00038 -0.00133 -0.00167 1.83428 A38 1.86208 0.00072 -0.00004 0.00156 0.00146 1.86354 A39 1.92637 -0.00084 0.00371 0.00043 0.00430 1.93068 A40 1.84900 -0.00040 0.00479 -0.00204 0.00245 1.85145 A41 1.92759 0.00023 -0.00041 -0.00089 -0.00119 1.92639 A42 1.94308 0.00165 -0.00509 0.00363 -0.00133 1.94175 A43 1.91461 -0.00029 -0.00123 -0.00048 -0.00187 1.91274 A44 1.90232 -0.00033 -0.00157 -0.00071 -0.00233 1.89998 A45 1.89015 -0.00043 -0.00339 -0.00947 -0.01295 1.87720 A46 1.92689 -0.00019 0.00514 0.00631 0.01145 1.93834 A47 1.94775 0.00024 -0.00170 0.00031 -0.00147 1.94627 A48 1.79932 0.00015 0.00162 -0.00149 0.00030 1.79962 A49 1.95865 -0.00036 0.00012 -0.00016 -0.00008 1.95857 A50 1.93538 0.00055 -0.00146 0.00424 0.00274 1.93812 A51 1.92100 0.00019 -0.01428 -0.01267 -0.02678 1.89421 A52 1.99956 -0.00024 0.01006 0.01153 0.02167 2.02123 A53 1.94398 0.00048 -0.00190 0.00357 0.00109 1.94508 A54 1.79282 0.00014 0.00239 -0.00127 0.00101 1.79383 A55 1.91818 -0.00043 0.00272 -0.00281 -0.00023 1.91795 A56 1.88185 -0.00020 0.00182 0.00104 0.00281 1.88467 A57 2.14768 -0.00006 0.00020 0.00110 0.00137 2.14905 A58 2.13370 0.00163 -0.00273 -0.00005 -0.00271 2.13099 A59 2.00181 -0.00156 0.00233 -0.00105 0.00130 2.00310 A60 2.09816 0.00059 -0.00110 0.00058 -0.00051 2.09765 A61 2.21890 -0.00010 -0.00037 -0.00038 -0.00074 2.21817 A62 1.96610 -0.00049 0.00146 -0.00019 0.00126 1.96736 A63 2.15849 0.00029 -0.00068 -0.00049 -0.00120 2.15729 A64 2.00532 -0.00098 0.00190 -0.00251 -0.00060 2.00472 A65 2.11930 0.00069 -0.00124 0.00303 0.00181 2.12111 A66 2.09240 0.00074 -0.00064 0.00073 0.00005 2.09245 A67 2.07447 -0.00092 0.00171 -0.00155 0.00016 2.07463 A68 2.11630 0.00018 -0.00105 0.00083 -0.00023 2.11608 D1 -1.63586 -0.00149 -0.10760 -0.14273 -0.25035 -1.88620 D2 0.19611 -0.00158 -0.10670 -0.14340 -0.25010 -0.05399 D3 2.43576 -0.00166 -0.10577 -0.14234 -0.24809 2.18767 D4 -2.90782 -0.00119 0.08585 0.09246 0.17827 -2.72955 D5 1.48623 0.00126 0.08476 0.10103 0.18581 1.67203 D6 -0.77379 0.00006 0.08753 0.09864 0.18618 -0.58761 D7 1.30205 -0.00040 0.03313 0.02953 0.06267 1.36471 D8 3.12917 -0.00121 0.03156 0.02339 0.05494 -3.09908 D9 -0.88084 -0.00059 0.02872 0.02420 0.05292 -0.82792 D10 -3.04020 -0.00156 0.01772 0.00579 0.02350 -3.01671 D11 1.34017 -0.00022 0.01611 0.00851 0.02465 1.36482 D12 -0.88520 -0.00050 0.01816 0.00988 0.02801 -0.85719 D13 -0.75811 -0.00066 0.01823 0.01882 0.03706 -0.72105 D14 1.07421 0.00036 0.02438 0.02894 0.05332 1.12753 D15 -2.96379 0.00042 0.01755 0.02130 0.03883 -2.92496 D16 -2.43551 0.00101 0.09352 0.11124 0.20479 -2.23072 D17 2.04269 -0.00001 0.09306 0.10746 0.20057 2.24326 D18 -0.18383 -0.00032 0.09599 0.10973 0.20563 0.02180 D19 2.93973 0.00037 -0.03020 -0.03005 -0.06025 2.87949 D20 0.86548 -0.00013 -0.02941 -0.03355 -0.06297 0.80251 D21 -1.24368 0.00008 -0.03166 -0.03375 -0.06541 -1.30909 D22 2.11103 0.00071 0.09477 0.14706 0.24188 2.35291 D23 -2.21419 0.00056 0.09759 0.14342 0.24100 -1.97319 D24 -0.05334 0.00131 0.09824 0.15369 0.25189 0.19854 D25 -2.35796 -0.00037 -0.15700 -0.18874 -0.34624 -2.70419 D26 1.91577 -0.00052 -0.15707 -0.18569 -0.34237 1.57340 D27 -0.22592 -0.00046 -0.16539 -0.19866 -0.36394 -0.58985 D28 -2.39107 0.00057 0.00902 -0.00397 0.00507 -2.38600 D29 -0.14119 -0.00044 0.01059 -0.00482 0.00579 -0.13540 D30 1.88893 0.00001 0.01010 -0.00463 0.00553 1.89446 D31 2.54428 0.00159 -0.01973 0.01250 -0.00723 2.53704 D32 0.43877 0.00031 -0.01845 0.00913 -0.00950 0.42926 D33 -1.61872 0.00082 -0.01911 0.01160 -0.00752 -1.62624 D34 1.25136 -0.00030 0.00334 -0.00680 -0.00339 1.24797 D35 -0.90562 0.00048 0.00128 -0.00592 -0.00472 -0.91034 D36 -2.97412 0.00026 0.00138 -0.00586 -0.00449 -2.97861 D37 -1.68760 -0.00066 0.01270 -0.00475 0.00802 -1.67958 D38 2.43861 0.00011 0.01064 -0.00387 0.00670 2.44531 D39 0.37011 -0.00010 0.01074 -0.00381 0.00692 0.37704 D40 0.13335 0.00040 0.00967 -0.00025 0.00944 0.14279 D41 -3.00865 -0.00060 -0.00067 0.00108 0.00040 -3.00825 D42 3.06862 0.00088 0.00003 -0.00222 -0.00218 3.06644 D43 -0.07338 -0.00012 -0.01031 -0.00090 -0.01122 -0.08460 D44 3.01196 0.00012 -0.00302 -0.00188 -0.00488 3.00707 D45 -0.14267 0.00018 -0.00439 0.00042 -0.00396 -0.14662 D46 0.07414 0.00000 0.00621 0.00048 0.00666 0.08080 D47 -3.08048 0.00006 0.00484 0.00278 0.00758 -3.07290 D48 -3.11608 -0.00067 -0.00433 0.00279 -0.00154 -3.11761 D49 0.02592 0.00032 0.00591 0.00147 0.00740 0.03332 D50 0.04503 -0.00105 0.00335 0.00051 0.00388 0.04891 D51 -3.09616 -0.00006 0.01359 -0.00081 0.01282 -3.08334 D52 -3.12438 -0.00023 0.00172 0.00166 0.00339 -3.12099 D53 0.02375 -0.00038 0.00282 -0.00144 0.00141 0.02516 D54 -0.00244 0.00016 -0.00603 0.00396 -0.00205 -0.00448 D55 -3.13749 0.00001 -0.00493 0.00085 -0.00403 -3.14152 D56 1.22743 -0.00014 -0.00583 -0.00363 -0.00932 1.21811 D57 -3.00751 -0.00015 -0.00061 -0.00364 -0.00438 -3.01190 D58 -0.90043 0.00031 -0.00692 -0.00249 -0.00940 -0.90983 D59 -2.97843 -0.00009 -0.00449 0.00009 -0.00427 -2.98269 D60 -0.93019 -0.00010 0.00073 0.00008 0.00068 -0.92951 D61 1.17690 0.00036 -0.00558 0.00123 -0.00435 1.17255 D62 -0.85983 -0.00009 -0.00401 -0.00015 -0.00403 -0.86387 D63 1.18841 -0.00010 0.00121 -0.00016 0.00091 1.18932 D64 -2.98769 0.00037 -0.00510 0.00099 -0.00411 -2.99180 D65 1.83407 0.00005 0.00767 0.00199 0.00966 1.84374 D66 -0.20786 0.00038 0.00240 -0.00039 0.00207 -0.20579 D67 -2.29129 -0.00019 0.00311 -0.00446 -0.00133 -2.29262 D68 -2.28828 0.00026 0.00956 0.00464 0.01418 -2.27409 D69 1.95298 0.00059 0.00429 0.00226 0.00659 1.95957 D70 -0.13045 0.00002 0.00499 -0.00181 0.00319 -0.12727 D71 -0.23374 0.00002 0.00928 0.00300 0.01225 -0.22150 D72 -2.27567 0.00034 0.00401 0.00062 0.00465 -2.27102 D73 1.92408 -0.00022 0.00471 -0.00345 0.00125 1.92533 D74 -2.68293 0.00021 0.01348 -0.01465 -0.00111 -2.68404 D75 -0.54621 0.00010 0.01971 -0.00816 0.01155 -0.53465 D76 1.45301 -0.00023 0.02403 -0.00877 0.01518 1.46818 D77 1.50562 0.00056 0.00877 -0.01594 -0.00708 1.49854 D78 -2.64084 0.00045 0.01500 -0.00944 0.00558 -2.63526 D79 -0.64163 0.00012 0.01932 -0.01006 0.00920 -0.63243 D80 -0.60867 0.00008 0.01482 -0.01718 -0.00237 -0.61104 D81 1.52806 -0.00002 0.02105 -0.01069 0.01029 1.53835 D82 -2.75592 -0.00036 0.02537 -0.01130 0.01392 -2.74200 D83 0.51231 0.00057 -0.02262 0.00431 -0.01840 0.49391 D84 -1.57048 0.00038 -0.01210 0.01458 0.00242 -1.56806 D85 2.68723 0.00088 -0.01697 0.01792 0.00105 2.68828 D86 2.52806 0.00007 -0.02344 -0.00464 -0.02820 2.49986 D87 0.44527 -0.00012 -0.01291 0.00563 -0.00739 0.43789 D88 -1.58020 0.00038 -0.01778 0.00897 -0.00875 -1.58896 D89 -1.65566 -0.00000 -0.02308 -0.00360 -0.02677 -1.68243 D90 2.54473 -0.00019 -0.01255 0.00667 -0.00595 2.53878 D91 0.51926 0.00031 -0.01742 0.01000 -0.00732 0.51194 D92 3.12131 -0.00002 -0.00621 -0.00258 -0.00877 3.11253 D93 -0.01504 -0.00011 -0.00126 -0.00513 -0.00637 -0.02142 D94 -0.02737 0.00014 -0.00742 0.00079 -0.00662 -0.03399 D95 3.11946 0.00005 -0.00247 -0.00176 -0.00422 3.11524 D96 -0.01910 0.00001 0.00337 -0.00043 0.00292 -0.01618 D97 3.11712 0.00010 -0.00174 0.00218 0.00046 3.11758 D98 3.13635 -0.00005 0.00481 -0.00283 0.00195 3.13830 D99 -0.01062 0.00005 -0.00029 -0.00022 -0.00050 -0.01112 Item Value Threshold Converged? Maximum Force 0.005768 0.002500 NO RMS Force 0.001360 0.001667 YES Maximum Displacement 1.159518 0.010000 NO RMS Displacement 0.193502 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.902644 0.000000 3 O 1.644066 1.636341 0.000000 4 O 1.589249 3.707082 2.485466 0.000000 5 O 1.614438 2.996147 2.585098 2.480091 0.000000 6 O 4.072324 1.603471 2.469262 4.760696 4.524793 7 O 3.454476 1.613043 2.532603 3.616931 3.272518 8 O 6.973217 8.870685 7.660133 5.484557 7.756713 9 O 5.439990 7.879673 6.395981 4.333500 6.465415 10 O 4.486673 6.205009 5.260144 2.937916 4.854419 11 O 1.472385 3.951594 2.593311 2.627141 2.634457 12 O 3.435659 1.471066 2.662298 4.569321 2.999226 13 O 6.187042 8.434186 7.482611 5.045361 6.123232 14 O 9.208282 10.497890 10.179198 8.131224 8.521544 15 N 6.566793 8.224203 7.459799 5.128587 6.564883 16 N 7.490532 9.222282 8.614538 6.347003 7.052652 17 C 2.598154 5.126571 3.825718 1.455182 3.348849 18 C 5.868045 7.601372 6.657282 4.325228 6.212227 19 C 3.886763 6.026334 4.778611 2.419171 4.648513 20 C 6.263185 8.359881 7.180975 4.801771 6.844434 21 C 5.079317 7.468174 6.139955 3.783956 5.813095 22 C 6.598656 8.518850 7.730259 5.343376 6.422537 23 C 8.298683 9.675046 9.251029 7.120171 7.766470 24 C 7.347107 8.597339 8.050340 5.915239 7.209979 25 C 8.159542 9.298628 8.905016 6.844197 7.781077 26 H 2.181468 3.080421 2.928236 3.364458 0.968819 27 H 4.146103 2.176173 2.511753 4.583493 4.858328 28 H 3.881939 2.144526 3.228437 4.100290 3.275041 29 H 7.823730 9.809283 8.566903 6.367788 8.603153 30 H 6.065734 8.645251 7.139610 5.074350 7.030631 31 H 7.789697 9.649602 9.031032 6.784389 7.259587 32 H 2.737599 5.482900 4.007384 2.089389 3.768040 33 H 2.953972 5.489801 4.376419 2.083715 3.182248 34 H 6.457199 7.887036 7.019906 4.872991 6.869012 35 H 4.032998 5.898533 4.596319 2.603801 5.056447 36 H 7.029903 9.242535 8.074747 5.635463 7.487944 37 H 5.131956 7.704183 6.409495 4.010861 5.661754 38 H 7.490939 8.513193 7.997237 6.000339 7.487922 39 H 8.904367 9.777639 9.519122 7.601595 8.477124 6 7 8 9 10 6 O 0.000000 7 O 2.571550 0.000000 8 O 9.505473 8.286326 0.000000 9 O 8.576463 7.784209 2.763854 0.000000 10 O 7.165213 5.463440 3.241993 3.563253 0.000000 11 O 4.888771 4.816954 7.375694 5.348549 5.333415 12 O 2.581827 2.602883 9.961418 8.796033 7.139109 13 O 9.674919 7.842919 4.313159 4.322020 3.137493 14 O 11.808109 9.383597 7.515125 8.597444 6.032612 15 N 9.292067 7.277991 3.593504 4.838297 2.356368 16 N 10.522896 8.313164 5.644862 6.387363 4.192053 17 C 6.177932 5.024736 4.589456 3.153834 2.418932 18 C 8.512719 6.783022 2.398483 3.657662 1.418387 19 C 6.901177 5.643558 3.131119 2.399818 1.429684 20 C 9.209807 7.778331 1.425416 2.524651 2.404063 21 C 8.349198 7.155042 2.460726 1.420895 2.369313 22 C 9.739968 7.708169 4.383937 5.028232 3.024805 23 C 10.932857 8.577298 6.327779 7.460758 4.862088 24 C 9.618393 7.441076 4.461192 6.070159 3.221069 25 C 10.412755 8.077509 5.731827 7.244332 4.368588 26 H 4.586802 3.664420 8.680315 7.249243 5.814770 27 H 0.967652 2.817880 8.931301 8.101733 6.822701 28 H 3.262970 0.966268 8.777021 8.328113 5.781114 29 H 10.444977 9.244636 0.965517 3.162983 4.109706 30 H 9.388855 8.608539 3.241612 0.965985 4.293257 31 H 11.021616 8.841194 6.322825 6.773426 4.898559 32 H 6.422248 5.666246 4.889035 2.844280 3.346919 33 H 6.730872 5.311470 5.020857 3.723775 2.601204 34 H 8.648967 6.953602 2.328080 4.220797 2.065578 35 H 6.534554 5.566043 3.085862 2.466140 2.084075 36 H 10.174170 8.657188 2.088017 3.091339 3.225784 37 H 8.736334 7.445832 3.334743 2.083724 2.819117 38 H 9.384802 7.289529 4.297983 6.186906 3.312496 39 H 10.833700 8.447005 6.492605 8.179369 5.190601 11 12 13 14 15 11 O 0.000000 12 O 4.255095 0.000000 13 O 6.630784 8.977273 0.000000 14 O 10.106528 10.874107 4.558922 0.000000 15 N 7.379340 9.011304 2.305536 4.054858 0.000000 16 N 8.228272 9.691917 2.276222 2.284360 2.329085 17 C 3.041137 5.867424 3.919296 7.609058 4.418734 18 C 6.609122 8.545641 2.812864 5.521409 1.474116 19 C 4.414962 6.971863 3.543320 7.207698 3.495559 20 C 6.684386 9.303179 2.903411 6.463745 2.582227 21 C 5.287628 8.334614 3.023470 7.207052 3.489052 22 C 7.268124 9.116895 1.227643 3.581315 1.392654 23 C 9.198213 10.167339 3.610234 1.220182 2.838453 24 C 8.329295 9.402140 3.542459 3.571429 1.380970 25 C 9.175784 9.962038 4.063299 2.389469 2.408170 26 H 2.830875 2.631756 6.912204 9.218032 7.477292 27 H 4.952826 3.409008 9.507082 11.774418 9.007442 28 H 5.254825 2.600410 7.903572 9.066621 7.377392 29 H 8.134976 10.880393 4.646885 7.794821 4.091240 30 H 5.813112 9.477176 4.405425 8.818558 5.258539 31 H 8.414682 9.995537 2.462022 2.476094 3.231894 32 H 2.620283 6.169845 4.497519 8.505287 5.273474 33 H 3.408066 6.017524 3.268051 6.877506 4.132902 34 H 7.283198 8.946577 3.842916 5.912852 2.051835 35 H 4.544125 7.006122 4.576885 8.080704 4.228571 36 H 7.374669 10.099274 2.559963 6.105265 2.659619 37 H 5.236796 8.402457 2.364224 6.837277 3.555939 38 H 8.534151 9.445039 4.379157 4.496786 2.080377 39 H 10.003544 10.451312 5.140519 2.702701 3.382848 16 17 18 19 20 16 N 0.000000 17 C 5.586819 0.000000 18 C 3.693531 3.592904 0.000000 19 C 5.169706 1.511645 2.340857 0.000000 20 C 4.425236 3.731990 1.546349 2.416470 0.000000 21 C 5.008876 2.514179 2.431373 1.534403 1.558006 22 C 1.372436 4.451459 2.480890 3.885387 3.099140 23 C 1.412770 6.564456 4.303913 6.054898 5.288389 24 C 2.669074 5.468096 2.455510 4.553042 3.744355 25 C 2.380431 6.435543 3.723526 5.705493 4.928238 26 H 7.817894 4.194522 7.163049 5.558601 7.755788 27 H 10.423318 5.961696 8.117341 6.515389 8.762436 28 H 8.168886 5.425394 7.070072 6.103208 8.155794 29 H 5.959498 5.376886 3.121921 3.977024 1.958808 30 H 6.570305 3.784930 4.241778 3.204038 2.930011 31 H 1.010288 5.950434 4.493379 5.715361 5.030168 32 H 6.394866 1.093049 4.361645 2.132292 4.146615 33 H 4.866941 1.094947 3.664521 2.147817 3.912647 34 H 4.379724 4.358125 1.094050 2.997422 2.136482 35 H 6.121652 2.145816 2.882932 1.098226 2.877010 36 H 4.059677 4.449303 2.203261 3.319859 1.090115 37 H 4.566190 2.593313 2.905791 2.164007 2.160195 38 H 3.746726 5.703446 2.565562 4.644591 3.902936 39 H 3.370228 7.325888 4.574127 6.576235 5.831913 21 22 23 24 25 21 C 0.000000 22 C 3.645878 0.000000 23 C 6.068897 2.507824 0.000000 24 C 4.763350 2.406883 2.422088 0.000000 25 C 5.888275 2.836252 1.446375 1.351445 0.000000 26 H 6.666065 7.256318 8.534868 8.116078 8.623212 27 H 7.953331 9.559704 10.834614 9.339319 10.224768 28 H 7.578895 7.712694 8.360849 7.461027 7.944709 29 H 3.040705 4.762493 6.653561 4.941867 6.129701 30 H 1.952579 5.255403 7.731783 6.553589 7.654577 31 H 5.442382 2.023415 2.067613 3.679241 3.295878 32 H 2.684253 5.219673 7.470384 6.411897 7.403488 33 H 2.822880 3.865647 5.916782 5.206348 5.998712 34 H 3.218164 3.332428 4.703867 2.462112 3.812601 35 H 2.156388 4.834662 6.900250 5.136298 6.376949 36 H 2.199001 2.839208 5.005184 3.852714 4.854846 37 H 1.090743 3.282701 5.784632 4.918198 5.867645 38 H 4.996638 3.347062 3.418053 1.080114 2.125976 39 H 6.848942 3.913581 2.181244 2.120833 1.077499 26 27 28 29 30 26 H 0.000000 27 H 5.076749 0.000000 28 H 3.567331 3.671595 0.000000 29 H 9.513745 9.863663 9.724511 0.000000 30 H 7.764703 8.948750 9.115775 3.387667 0.000000 31 H 7.946813 10.980720 8.648859 6.577938 6.841997 32 H 4.465810 6.189390 6.133690 5.587289 3.354562 33 H 3.994047 6.640431 5.527010 5.742093 4.179071 34 H 7.835505 8.171925 7.289926 3.059848 4.876284 35 H 5.947974 6.017390 6.170710 3.980069 3.411817 36 H 8.369207 9.768903 8.963749 2.142177 3.174752 37 H 6.454413 8.446720 7.765491 3.760020 2.197547 38 H 8.420149 9.026224 7.390943 4.832477 6.771110 39 H 9.304662 10.645960 8.270819 6.883369 8.630141 31 32 33 34 35 31 H 0.000000 32 H 6.669762 0.000000 33 H 5.109354 1.799900 0.000000 34 H 5.273787 5.121321 4.582820 0.000000 35 H 6.733072 2.509154 3.051832 3.189443 0.000000 36 H 4.549597 4.808986 4.418772 2.832306 3.909758 37 H 4.818185 2.714054 2.498825 3.879077 3.034134 38 H 4.756541 6.647109 5.634894 2.108841 5.007385 39 H 4.209305 8.325972 6.932619 4.466651 7.159444 36 37 38 39 36 H 0.000000 37 H 2.344775 0.000000 38 H 4.208858 5.367199 0.000000 39 H 5.801323 6.896462 2.475169 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.888000 0.484041 -0.964786 2 15 0 -4.756862 -1.099090 0.592903 3 8 0 -3.984793 0.301397 0.246264 4 8 0 -1.546361 0.610742 -0.122371 5 8 0 -2.725537 -0.988350 -1.606722 6 8 0 -5.786229 -0.560949 1.698312 7 8 0 -3.628947 -1.927376 1.395187 8 8 0 3.030099 2.992179 1.739120 9 8 0 1.294907 3.881359 -0.219797 10 8 0 1.245855 0.461318 0.779048 11 8 0 -3.238426 1.580959 -1.882333 12 8 0 -5.391473 -1.825998 -0.517462 13 8 0 3.261412 0.296267 -1.619733 14 8 0 5.316782 -3.693637 -0.819798 15 7 0 3.436148 -0.383661 0.576323 16 7 0 4.278127 -1.687721 -1.160092 17 6 0 -0.428539 1.294834 -0.754864 18 6 0 2.606240 0.724744 1.082000 19 6 0 0.601531 1.642419 0.295475 20 6 0 2.945202 2.151422 0.591196 21 6 0 1.713454 2.525151 -0.286591 22 6 0 3.629286 -0.534912 -0.794555 23 6 0 4.733115 -2.738971 -0.333184 24 6 0 3.792777 -1.393682 1.447960 25 6 0 4.419381 -2.527456 1.062822 26 1 0 -3.456810 -1.223890 -2.196951 27 1 0 -5.390168 0.070645 2.315219 28 1 0 -3.520311 -2.802970 1.001224 29 1 0 3.818342 3.543692 1.657094 30 1 0 1.763372 4.376875 -0.903998 31 1 0 4.470178 -1.782676 -2.147402 32 1 0 -0.784964 2.218170 -1.218729 33 1 0 0.012490 0.630154 -1.504933 34 1 0 2.754532 0.720210 2.165944 35 1 0 0.117743 2.179761 1.122104 36 1 0 3.865062 2.178623 0.006844 37 1 0 1.927451 2.223939 -1.312845 38 1 0 3.543206 -1.209794 2.482631 39 1 0 4.699902 -3.281901 1.779149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2797342 0.0890357 0.0772566 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2777.0627057559 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.43490358 A.U. after 14 cycles Convg = 0.8325D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006589304 RMS 0.001608975 Step number 13 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.16D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00096 0.00240 0.00470 0.00671 0.01334 Eigenvalues --- 0.01407 0.02100 0.02388 0.02474 0.02593 Eigenvalues --- 0.02663 0.02670 0.02701 0.02786 0.02808 Eigenvalues --- 0.02873 0.03131 0.03706 0.04123 0.04631 Eigenvalues --- 0.05091 0.05270 0.05329 0.05388 0.05418 Eigenvalues --- 0.05475 0.05505 0.05556 0.05713 0.05856 Eigenvalues --- 0.05972 0.06153 0.06346 0.06710 0.07599 Eigenvalues --- 0.08668 0.10386 0.11649 0.13270 0.13764 Eigenvalues --- 0.13845 0.14190 0.14554 0.14766 0.15109 Eigenvalues --- 0.15839 0.15997 0.16000 0.16003 0.16014 Eigenvalues --- 0.16035 0.16144 0.16283 0.16413 0.17411 Eigenvalues --- 0.18631 0.19660 0.20884 0.21417 0.21890 Eigenvalues --- 0.21962 0.22106 0.22335 0.22734 0.23419 Eigenvalues --- 0.23976 0.24492 0.25003 0.25398 0.25796 Eigenvalues --- 0.26261 0.27510 0.27827 0.28194 0.33584 Eigenvalues --- 0.33898 0.34186 0.34297 0.34374 0.34886 Eigenvalues --- 0.37109 0.38619 0.39141 0.41491 0.43016 Eigenvalues --- 0.45457 0.48544 0.49349 0.50194 0.51122 Eigenvalues --- 0.51372 0.52100 0.53646 0.56699 0.56966 Eigenvalues --- 0.61027 0.61627 0.64662 0.69285 0.77070 Eigenvalues --- 0.77195 0.85302 0.92963 0.93839 0.94664 Eigenvalues --- 0.94978 0.96476 0.98384 0.99932 1.00390 Eigenvalues --- 1.055881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.51016 -0.51016 Cosine: 0.992 > 0.970 Length: 1.017 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.20605365 RMS(Int)= 0.02065432 Iteration 2 RMS(Cart)= 0.02589834 RMS(Int)= 0.00099179 Iteration 3 RMS(Cart)= 0.00108787 RMS(Int)= 0.00005271 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00005268 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10684 -0.00062 0.00065 -0.00475 -0.00409 3.10274 R2 3.00325 0.00428 -0.00317 -0.00282 -0.00600 2.99725 R3 3.05085 -0.00108 -0.00320 -0.00851 -0.01171 3.03913 R4 2.78241 0.00086 -0.00008 -0.00050 -0.00058 2.78182 R5 3.09224 -0.00100 0.00035 -0.00487 -0.00453 3.08771 R6 3.03012 -0.00227 -0.00486 -0.01125 -0.01611 3.01401 R7 3.04821 -0.00021 -0.00382 -0.00894 -0.01276 3.03545 R8 2.77991 0.00319 0.00072 0.00220 0.00292 2.78283 R9 2.74990 -0.00002 0.00011 -0.00334 -0.00323 2.74667 R10 1.83080 0.00543 -0.00052 0.00306 0.00254 1.83334 R11 1.82860 0.00433 -0.00133 0.00089 -0.00044 1.82816 R12 1.82598 0.00530 -0.00124 0.00224 0.00100 1.82698 R13 2.69365 -0.00219 -0.00086 -0.00669 -0.00755 2.68610 R14 1.82456 0.00064 -0.00071 0.00120 0.00049 1.82505 R15 2.68510 -0.00517 0.00027 -0.00838 -0.00811 2.67699 R16 1.82545 0.00247 -0.00013 0.00412 0.00399 1.82943 R17 2.68036 -0.00210 -0.00007 -0.00440 -0.00446 2.67591 R18 2.70171 0.00091 -0.00086 0.00094 0.00010 2.70181 R19 2.31991 -0.00489 0.00059 -0.00451 -0.00392 2.31599 R20 2.30581 -0.00100 0.00028 -0.00102 -0.00074 2.30507 R21 2.78568 -0.00275 0.00047 -0.00579 -0.00532 2.78036 R22 2.63174 0.00513 -0.00093 0.00707 0.00614 2.63788 R23 2.60965 0.00277 -0.00024 0.00252 0.00228 2.61194 R24 2.59353 0.00530 -0.00079 0.00502 0.00424 2.59777 R25 2.66975 0.00145 -0.00122 -0.00218 -0.00339 2.66635 R26 1.90917 0.00333 -0.00057 0.00233 0.00176 1.91093 R27 2.85660 -0.00005 -0.00004 -0.00036 -0.00040 2.85619 R28 2.06556 0.00017 -0.00105 -0.00038 -0.00143 2.06414 R29 2.06915 -0.00027 0.00031 -0.00032 -0.00001 2.06914 R30 2.92218 0.00128 -0.00125 0.00582 0.00456 2.92673 R31 2.06745 0.00051 -0.00015 0.00168 0.00153 2.06899 R32 2.89960 0.00038 -0.00341 -0.00073 -0.00414 2.89546 R33 2.07535 0.00035 0.00043 0.00141 0.00185 2.07719 R34 2.94421 -0.00207 0.00527 -0.00189 0.00336 2.94756 R35 2.06002 0.00162 0.00024 0.00425 0.00449 2.06451 R36 2.06121 0.00198 -0.00075 0.00313 0.00238 2.06358 R37 2.73325 0.00557 -0.00125 0.00535 0.00409 2.73734 R38 2.55386 -0.00109 0.00004 -0.00229 -0.00226 2.55160 R39 2.04112 0.00300 -0.00080 0.00218 0.00138 2.04250 R40 2.03618 0.00292 -0.00062 0.00233 0.00171 2.03789 A1 1.75339 -0.00046 -0.00345 -0.00280 -0.00619 1.74719 A2 1.83248 -0.00368 -0.00326 -0.01881 -0.02204 1.81045 A3 1.96387 0.00217 0.00604 0.01302 0.01902 1.98289 A4 1.77065 0.00190 0.00200 0.01261 0.01458 1.78523 A5 2.06218 -0.00019 -0.00179 0.00049 -0.00130 2.06088 A6 2.04385 -0.00021 -0.00049 -0.00640 -0.00686 2.03699 A7 1.73321 0.00209 -0.00006 0.01217 0.01218 1.74539 A8 1.78741 0.00085 0.00835 0.01036 0.01879 1.80619 A9 2.05620 -0.00362 -0.00188 -0.01787 -0.01975 2.03644 A10 1.85286 -0.00321 -0.00250 -0.01471 -0.01727 1.83560 A11 1.99243 0.00237 0.00268 0.01259 0.01527 2.00770 A12 2.00792 0.00134 -0.00560 -0.00162 -0.00717 2.00075 A13 2.17231 0.00439 -0.01620 -0.00276 -0.01896 2.15335 A14 2.04381 0.00659 -0.00119 0.02475 0.02356 2.06737 A15 1.96927 -0.00243 -0.00116 -0.01574 -0.01690 1.95237 A16 1.97774 0.00019 0.00287 0.00328 0.00616 1.98390 A17 1.91892 0.00038 -0.00214 0.00162 -0.00052 1.91840 A18 1.89349 0.00064 0.00243 0.00439 0.00682 1.90032 A19 1.88963 -0.00018 0.00153 0.00164 0.00317 1.89280 A20 1.92950 -0.00003 0.00222 -0.00142 0.00058 1.93008 A21 2.09141 -0.00205 -0.00054 -0.00415 -0.00471 2.08670 A22 2.07009 0.00149 -0.00026 0.00491 0.00464 2.07473 A23 2.10141 0.00063 -0.00029 0.00119 0.00091 2.10231 A24 2.24132 0.00079 -0.00082 0.00156 0.00074 2.24206 A25 2.01429 -0.00073 0.00072 -0.00164 -0.00093 2.01336 A26 2.02733 -0.00005 0.00005 0.00031 0.00034 2.02767 A27 1.90661 -0.00151 -0.00017 -0.00471 -0.00489 1.90172 A28 1.90825 0.00010 0.00212 0.00336 0.00548 1.91373 A29 1.89840 0.00067 -0.00144 0.00157 0.00011 1.89851 A30 1.89952 0.00112 0.00019 0.00499 0.00519 1.90471 A31 1.91888 0.00029 -0.00137 -0.00099 -0.00237 1.91651 A32 1.93202 -0.00070 0.00069 -0.00425 -0.00356 1.92846 A33 1.90398 0.00061 0.00254 0.00654 0.00914 1.91311 A34 1.88998 0.00005 -0.00069 -0.00232 -0.00312 1.88686 A35 1.91861 0.00013 -0.00116 -0.00033 -0.00146 1.91716 A36 2.05041 -0.00153 -0.00073 -0.00553 -0.00620 2.04421 A37 1.83428 0.00029 -0.00085 -0.00028 -0.00116 1.83311 A38 1.86354 0.00051 0.00075 0.00203 0.00278 1.86632 A39 1.93068 -0.00109 0.00220 -0.00749 -0.00523 1.92545 A40 1.85145 -0.00036 0.00125 -0.00517 -0.00400 1.84745 A41 1.92639 0.00016 -0.00061 -0.00010 -0.00071 1.92568 A42 1.94175 0.00181 -0.00068 0.01270 0.01205 1.95380 A43 1.91274 -0.00017 -0.00095 0.00160 0.00061 1.91335 A44 1.89998 -0.00034 -0.00119 -0.00162 -0.00283 1.89715 A45 1.87720 -0.00071 -0.00661 -0.01432 -0.02088 1.85632 A46 1.93834 0.00024 0.00584 0.00712 0.01295 1.95129 A47 1.94627 0.00030 -0.00075 -0.00126 -0.00226 1.94401 A48 1.79962 0.00012 0.00015 0.00010 0.00017 1.79980 A49 1.95857 -0.00034 -0.00004 0.00063 0.00056 1.95913 A50 1.93812 0.00034 0.00140 0.00733 0.00873 1.94685 A51 1.89421 0.00087 -0.01366 0.00113 -0.01244 1.88177 A52 2.02123 -0.00117 0.01106 -0.00290 0.00815 2.02938 A53 1.94508 0.00037 0.00056 0.00503 0.00535 1.95042 A54 1.79383 0.00011 0.00052 -0.00148 -0.00101 1.79282 A55 1.91795 -0.00039 -0.00012 -0.00311 -0.00323 1.91472 A56 1.88467 0.00017 0.00143 0.00059 0.00196 1.88663 A57 2.14905 -0.00070 0.00070 0.00151 0.00211 2.15117 A58 2.13099 0.00258 -0.00138 0.00161 0.00013 2.13112 A59 2.00310 -0.00188 0.00066 -0.00327 -0.00267 2.00043 A60 2.09765 0.00074 -0.00026 0.00194 0.00168 2.09933 A61 2.21817 -0.00007 -0.00038 -0.00185 -0.00222 2.21594 A62 1.96736 -0.00066 0.00064 -0.00011 0.00053 1.96789 A63 2.15729 0.00035 -0.00061 -0.00072 -0.00134 2.15595 A64 2.00472 -0.00084 -0.00030 -0.00399 -0.00429 2.00043 A65 2.12111 0.00049 0.00092 0.00473 0.00565 2.12676 A66 2.09245 0.00077 0.00003 0.00126 0.00127 2.09372 A67 2.07463 -0.00094 0.00008 -0.00362 -0.00353 2.07110 A68 2.11608 0.00016 -0.00012 0.00238 0.00228 2.11835 D1 -1.88620 -0.00026 -0.12772 -0.10330 -0.23106 -2.11726 D2 -0.05399 0.00065 -0.12759 -0.09569 -0.22317 -0.27716 D3 2.18767 -0.00090 -0.12656 -0.10907 -0.23570 1.95197 D4 -2.72955 -0.00221 0.09095 0.06960 0.16053 -2.56902 D5 1.67203 0.00130 0.09479 0.08690 0.18173 1.85376 D6 -0.58761 0.00008 0.09498 0.08425 0.17921 -0.40840 D7 1.36471 -0.00047 0.03197 0.02055 0.05264 1.41736 D8 -3.09908 -0.00136 0.02803 0.01647 0.04445 -3.05463 D9 -0.82792 -0.00016 0.02700 0.02326 0.05018 -0.77773 D10 -3.01671 -0.00102 0.01199 0.02532 0.03745 -2.97926 D11 1.36482 0.00154 0.01258 0.03473 0.04722 1.41204 D12 -0.85719 0.00152 0.01429 0.04038 0.05462 -0.80257 D13 -0.72105 -0.00077 0.01891 0.01402 0.03303 -0.68802 D14 1.12753 0.00006 0.02720 0.02562 0.05283 1.18036 D15 -2.92496 0.00097 0.01981 0.02085 0.04055 -2.88440 D16 -2.23072 0.00175 0.10447 0.10500 0.20942 -2.02130 D17 2.24326 0.00015 0.10233 0.09255 0.19502 2.43828 D18 0.02180 -0.00135 0.10491 0.08901 0.19383 0.21563 D19 2.87949 0.00031 -0.03073 -0.02373 -0.05446 2.82502 D20 0.80251 -0.00021 -0.03212 -0.02898 -0.06111 0.74141 D21 -1.30909 0.00017 -0.03337 -0.02679 -0.06016 -1.36925 D22 2.35291 0.00111 0.12340 0.17851 0.30210 2.65501 D23 -1.97319 0.00098 0.12295 0.17438 0.29720 -1.67598 D24 0.19854 0.00183 0.12850 0.18828 0.31672 0.51527 D25 -2.70419 -0.00012 -0.17664 -0.11383 -0.29059 -2.99478 D26 1.57340 -0.00018 -0.17466 -0.11102 -0.28552 1.28788 D27 -0.58985 0.00021 -0.18567 -0.11377 -0.29947 -0.88932 D28 -2.38600 0.00074 0.00259 -0.03025 -0.02764 -2.41364 D29 -0.13540 -0.00074 0.00296 -0.03432 -0.03133 -0.16673 D30 1.89446 -0.00003 0.00282 -0.03339 -0.03057 1.86389 D31 2.53704 0.00182 -0.00369 0.04118 0.03750 2.57454 D32 0.42926 0.00047 -0.00485 0.03320 0.02833 0.45759 D33 -1.62624 0.00099 -0.00383 0.03814 0.03433 -1.59191 D34 1.24797 -0.00017 -0.00173 -0.01245 -0.01423 1.23373 D35 -0.91034 0.00040 -0.00241 -0.01068 -0.01304 -0.92338 D36 -2.97861 0.00044 -0.00229 -0.00980 -0.01208 -2.99069 D37 -1.67958 -0.00067 0.00409 -0.02276 -0.01872 -1.69830 D38 2.44531 -0.00010 0.00342 -0.02099 -0.01753 2.42778 D39 0.37704 -0.00006 0.00353 -0.02011 -0.01657 0.36047 D40 0.14279 0.00009 0.00482 0.00341 0.00824 0.15103 D41 -3.00825 -0.00049 0.00020 -0.01492 -0.01471 -3.02296 D42 3.06644 0.00069 -0.00111 0.01435 0.01325 3.07969 D43 -0.08460 0.00011 -0.00572 -0.00398 -0.00970 -0.09430 D44 3.00707 0.00010 -0.00249 0.00858 0.00611 3.01319 D45 -0.14662 0.00013 -0.00202 0.01111 0.00910 -0.13753 D46 0.08080 -0.00006 0.00340 -0.00112 0.00229 0.08308 D47 -3.07290 -0.00003 0.00387 0.00141 0.00527 -3.06763 D48 -3.11761 -0.00051 -0.00078 -0.00993 -0.01069 -3.12830 D49 0.03332 0.00009 0.00377 0.00819 0.01196 0.04528 D50 0.04891 -0.00094 0.00198 -0.02177 -0.01977 0.02914 D51 -3.08334 -0.00035 0.00654 -0.00365 0.00288 -3.08046 D52 -3.12099 -0.00024 0.00173 -0.00887 -0.00715 -3.12814 D53 0.02516 -0.00032 0.00072 -0.00654 -0.00583 0.01933 D54 -0.00448 0.00019 -0.00104 0.00302 0.00198 -0.00251 D55 -3.14152 0.00011 -0.00206 0.00535 0.00330 -3.13822 D56 1.21811 -0.00007 -0.00476 0.04402 0.03930 1.25741 D57 -3.01190 -0.00008 -0.00224 0.04081 0.03853 -2.97336 D58 -0.90983 0.00055 -0.00480 0.04798 0.04320 -0.86664 D59 -2.98269 -0.00017 -0.00218 0.04828 0.04614 -2.93656 D60 -0.92951 -0.00017 0.00034 0.04507 0.04537 -0.88414 D61 1.17255 0.00045 -0.00222 0.05224 0.05003 1.22258 D62 -0.86387 -0.00014 -0.00206 0.04559 0.04356 -0.82031 D63 1.18932 -0.00015 0.00046 0.04238 0.04279 1.23211 D64 -2.99180 0.00048 -0.00210 0.04955 0.04745 -2.94435 D65 1.84374 0.00049 0.00493 0.02282 0.02771 1.87145 D66 -0.20579 0.00046 0.00106 0.02082 0.02185 -0.18394 D67 -2.29262 0.00016 -0.00068 0.01172 0.01106 -2.28156 D68 -2.27409 0.00022 0.00724 0.02555 0.03277 -2.24132 D69 1.95957 0.00019 0.00336 0.02356 0.02691 1.98648 D70 -0.12727 -0.00012 0.00163 0.01446 0.01612 -0.11115 D71 -0.22150 0.00003 0.00625 0.02332 0.02956 -0.19194 D72 -2.27102 0.00001 0.00237 0.02132 0.02369 -2.24733 D73 1.92533 -0.00030 0.00064 0.01222 0.01290 1.93823 D74 -2.68404 0.00067 -0.00056 -0.01444 -0.01497 -2.69901 D75 -0.53465 -0.00020 0.00589 -0.01807 -0.01211 -0.54676 D76 1.46818 -0.00011 0.00774 -0.01944 -0.01172 1.45647 D77 1.49854 0.00119 -0.00361 -0.00931 -0.01290 1.48564 D78 -2.63526 0.00033 0.00284 -0.01293 -0.01004 -2.64531 D79 -0.63243 0.00042 0.00469 -0.01430 -0.00965 -0.64208 D80 -0.61104 0.00048 -0.00121 -0.01823 -0.01943 -0.63047 D81 1.53835 -0.00038 0.00525 -0.02186 -0.01657 1.52178 D82 -2.74200 -0.00029 0.00710 -0.02323 -0.01618 -2.75818 D83 0.49391 0.00104 -0.00938 0.01110 0.00173 0.49564 D84 -1.56806 0.00050 0.00123 0.01220 0.01348 -1.55458 D85 2.68828 0.00081 0.00054 0.01617 0.01680 2.70508 D86 2.49986 0.00039 -0.01439 -0.00231 -0.01675 2.48311 D87 0.43789 -0.00015 -0.00377 -0.00121 -0.00500 0.43288 D88 -1.58896 0.00016 -0.00447 0.00276 -0.00168 -1.59064 D89 -1.68243 0.00023 -0.01366 0.00213 -0.01162 -1.69404 D90 2.53878 -0.00032 -0.00304 0.00323 0.00013 2.53891 D91 0.51194 -0.00001 -0.00373 0.00719 0.00345 0.51539 D92 3.11253 0.00015 -0.00447 0.00300 -0.00148 3.11105 D93 -0.02142 -0.00002 -0.00325 -0.00019 -0.00345 -0.02486 D94 -0.03399 0.00023 -0.00338 0.00049 -0.00290 -0.03690 D95 3.11524 0.00007 -0.00215 -0.00271 -0.00487 3.11037 D96 -0.01618 -0.00007 0.00149 0.00296 0.00445 -0.01173 D97 3.11758 0.00009 0.00024 0.00620 0.00644 3.12402 D98 3.13830 -0.00009 0.00100 0.00033 0.00133 3.13962 D99 -0.01112 0.00008 -0.00026 0.00357 0.00332 -0.00781 Item Value Threshold Converged? Maximum Force 0.006589 0.002500 NO RMS Force 0.001609 0.001667 YES Maximum Displacement 0.959433 0.010000 NO RMS Displacement 0.218811 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884008 0.000000 3 O 1.641900 1.633946 0.000000 4 O 1.586076 3.802876 2.474965 0.000000 5 O 1.608241 2.956893 2.556526 2.487499 0.000000 6 O 4.064205 1.594945 2.473663 4.810026 4.486942 7 O 3.481609 1.606291 2.544447 3.857319 3.143267 8 O 6.947152 8.878947 7.498754 5.465421 7.837118 9 O 5.390808 7.766084 6.180483 4.294061 6.560412 10 O 4.506224 6.423201 5.259559 2.949942 4.953862 11 O 1.472077 3.853574 2.607491 2.623103 2.623310 12 O 3.366624 1.472611 2.645583 4.636073 3.015394 13 O 6.313642 8.770942 7.582243 5.117493 6.472165 14 O 9.404346 11.124623 10.446644 8.248430 8.909587 15 N 6.646027 8.566225 7.526507 5.175497 6.787503 16 N 7.660278 9.728436 8.812500 6.448846 7.432387 17 C 2.612429 5.203438 3.782335 1.453473 3.477370 18 C 5.887658 7.804904 6.627312 4.332731 6.343198 19 C 3.881692 6.097493 4.691182 2.413415 4.739869 20 C 6.270842 8.461324 7.087719 4.801664 6.996084 21 C 5.083777 7.512074 6.029940 3.781005 5.972202 22 C 6.719753 8.909913 7.847821 5.413058 6.739569 23 C 8.468972 10.238953 9.473809 7.223796 8.117135 24 C 7.436835 9.010020 8.155462 5.972653 7.412735 25 C 8.289001 9.812533 9.080135 6.925286 8.041901 26 H 2.165568 2.988579 2.912334 3.363773 0.970162 27 H 4.149751 2.172235 2.512261 4.616842 4.799922 28 H 3.760672 2.138432 3.158427 4.215790 2.986803 29 H 7.682331 9.709880 8.278466 6.254307 8.624660 30 H 6.193541 8.662098 7.064671 5.162564 7.330836 31 H 7.981621 10.175851 9.254183 6.896106 7.690875 32 H 2.743112 5.460856 3.919846 2.091262 3.892583 33 H 3.000341 5.656408 4.400522 2.082309 3.398955 34 H 6.438216 8.044662 6.942617 4.852803 6.926793 35 H 3.992337 5.865039 4.433502 2.579712 5.061918 36 H 7.063019 9.384653 8.011065 5.650090 7.697381 37 H 5.167478 7.804411 6.350917 4.021938 5.894425 38 H 7.540542 8.867094 8.052821 6.031688 7.611046 39 H 9.031557 10.319317 9.706848 7.682406 8.711429 6 7 8 9 10 6 O 0.000000 7 O 2.542643 0.000000 8 O 9.352834 8.592325 0.000000 9 O 8.313169 7.960373 2.788524 0.000000 10 O 7.281421 5.929648 3.235327 3.551688 0.000000 11 O 4.847379 4.792333 7.366705 5.311773 5.318812 12 O 2.588451 2.592438 9.985963 8.652259 7.382377 13 O 9.883259 8.406966 4.301059 4.346211 3.129829 14 O 12.331986 10.184539 7.466094 8.610706 6.048214 15 N 9.507898 7.870400 3.557880 4.843332 2.359775 16 N 10.909073 9.025132 5.609120 6.404972 4.200689 17 C 6.175697 5.297495 4.593257 3.141035 2.414418 18 C 8.588637 7.254908 2.378910 3.655550 1.416029 19 C 6.863715 5.963740 3.129311 2.383852 1.429734 20 C 9.162624 8.167905 1.421421 2.529022 2.401488 21 C 8.256171 7.472763 2.469844 1.416603 2.364004 22 C 10.004859 8.329251 4.357888 5.042666 3.021060 23 C 11.386143 9.339640 6.280927 7.471794 4.876797 24 C 9.915841 8.093482 4.415820 6.072852 3.238511 25 C 10.819285 8.806916 5.681215 7.248514 4.386107 26 H 4.534565 3.440229 8.749358 7.320509 5.907728 27 H 0.967419 2.814381 8.716687 7.810561 6.875893 28 H 3.296528 0.966799 9.074525 8.448940 6.209149 29 H 10.159486 9.495634 0.965777 2.971100 4.108277 30 H 9.226220 8.889330 3.064838 0.968095 4.277663 31 H 11.429533 9.556354 6.291971 6.795958 4.904569 32 H 6.328153 5.847859 4.899171 2.829231 3.342070 33 H 6.817022 5.644070 5.036636 3.739870 2.575734 34 H 8.678132 7.384357 2.301387 4.208871 2.063124 35 H 6.390855 5.784766 3.072002 2.451105 2.084362 36 H 10.160305 9.088026 2.084795 3.108326 3.222094 37 H 8.704959 7.803184 3.345399 2.084645 2.806116 38 H 9.628296 7.888386 4.249043 6.179393 3.328418 39 H 11.279812 9.191084 6.442833 8.183826 5.212875 11 12 13 14 15 11 O 0.000000 12 O 4.010576 0.000000 13 O 6.652878 9.379829 0.000000 14 O 10.177482 11.669992 4.558427 0.000000 15 N 7.390219 9.432729 2.307968 4.055236 0.000000 16 N 8.279288 10.320073 2.276518 2.283531 2.331720 17 C 3.017100 5.922018 3.974200 7.681897 4.450924 18 C 6.595641 8.794249 2.810671 5.519988 1.471303 19 C 4.402204 7.037995 3.565635 7.239118 3.507502 20 C 6.667497 9.428441 2.900221 6.451018 2.577059 21 C 5.267310 8.375802 3.045384 7.225064 3.500354 22 C 7.289231 9.595464 1.225569 3.582794 1.395904 23 C 9.255103 10.876358 3.608770 1.219789 2.838981 24 C 8.353941 9.917446 3.545717 3.571590 1.382177 25 C 9.218276 10.608880 4.063405 2.389791 2.407321 26 H 2.788530 2.570170 7.263555 9.648652 7.706027 27 H 4.973802 3.412554 9.628367 12.155505 9.125002 28 H 5.054551 2.596275 8.448262 9.940546 7.987435 29 H 7.969425 10.792666 4.672682 7.908285 4.189497 30 H 5.976655 9.490411 4.460522 8.811833 5.208849 31 H 8.473389 10.650068 2.462388 2.476468 3.235537 32 H 2.602435 6.091072 4.527714 8.556037 5.291199 33 H 3.366506 6.189132 3.344434 6.956780 4.169920 34 H 7.255717 9.153695 3.843145 5.911008 2.049125 35 H 4.552252 6.958651 4.591884 8.094342 4.221176 36 H 7.363615 10.275610 2.551337 6.080329 2.653164 37 H 5.209805 8.505930 2.396172 6.867778 3.576566 38 H 8.543767 9.893201 4.380755 4.499875 2.079229 39 H 10.049694 11.139173 5.141497 2.699578 3.384215 16 17 18 19 20 16 N 0.000000 17 C 5.654544 0.000000 18 C 3.692646 3.598685 0.000000 19 C 5.199122 1.511433 2.339438 0.000000 20 C 4.416342 3.740030 1.548761 2.415186 0.000000 21 C 5.028999 2.522498 2.434819 1.532212 1.559782 22 C 1.374682 4.498972 2.477831 3.903551 3.093496 23 C 1.410974 6.629523 4.302758 6.083137 5.276643 24 C 2.672172 5.505393 2.457456 4.569937 3.739026 25 C 2.381176 6.485559 3.722921 5.727344 4.918158 26 H 8.220744 4.296911 7.290666 5.633095 7.896776 27 H 10.690866 5.934703 8.115337 6.436517 8.648802 28 H 8.911865 5.596767 7.536005 6.359242 8.527102 29 H 6.045837 5.273600 3.186496 3.885348 1.959997 30 H 6.583485 3.913227 4.166777 3.228874 2.811970 31 H 1.011220 6.024870 4.492763 5.747040 5.021931 32 H 6.438549 1.092293 4.361734 2.135345 4.145810 33 H 4.946984 1.094943 3.671314 2.145908 3.936095 34 H 4.379649 4.345651 1.094861 2.982361 2.141279 35 H 6.136135 2.146805 2.865558 1.099204 2.864979 36 H 4.040158 4.468757 2.207609 3.324359 1.092490 37 H 4.597706 2.606009 2.911967 2.160666 2.164139 38 H 3.750287 5.722514 2.565829 4.650671 3.896895 39 H 3.370077 7.375039 4.577210 6.599533 5.825199 21 22 23 24 25 21 C 0.000000 22 C 3.662156 0.000000 23 C 6.085370 2.508667 0.000000 24 C 4.775272 2.411379 2.423845 0.000000 25 C 5.900948 2.838175 1.448540 1.350248 0.000000 26 H 6.806564 7.581951 8.916929 8.334039 8.909848 27 H 7.813578 9.723902 11.156143 9.525399 10.504400 28 H 7.846635 8.341050 9.184413 8.162363 8.744036 29 H 2.925960 4.834950 6.765942 5.070542 6.260747 30 H 1.952432 5.262100 7.714370 6.484109 7.600079 31 H 5.464563 2.025577 2.066946 3.683290 3.297842 32 H 2.681176 5.245287 7.514132 6.437076 7.437778 33 H 2.852285 3.925521 5.987746 5.243068 6.048944 34 H 3.214479 3.332196 4.702744 2.461113 3.810456 35 H 2.153097 4.839537 6.910206 5.130187 6.376930 36 H 2.208640 2.828897 4.982337 3.843240 4.836975 37 H 1.092002 3.308710 5.812792 4.940312 5.891706 38 H 5.000617 3.350063 3.422466 1.080844 2.128811 39 H 6.862980 3.916365 2.181717 2.121846 1.078403 26 27 28 29 30 26 H 0.000000 27 H 5.018100 0.000000 28 H 3.165751 3.712257 0.000000 29 H 9.514474 9.513842 9.985047 0.000000 30 H 8.058301 8.737177 9.351464 2.949635 0.000000 31 H 8.407438 11.268854 9.387482 6.650102 6.884844 32 H 4.559733 6.094889 6.202159 5.441400 3.519324 33 H 4.184675 6.685493 5.763722 5.685935 4.355215 34 H 7.892843 8.120799 7.732746 3.165723 4.754425 35 H 5.939458 5.841143 6.329953 3.851516 3.401220 36 H 8.571600 9.681360 9.382843 2.190588 3.068506 37 H 6.669902 8.365763 8.066760 3.670587 2.285923 38 H 8.557060 9.163541 8.044175 4.967933 6.668880 39 H 9.569582 10.958895 9.103780 7.030709 8.565041 31 32 33 34 35 31 H 0.000000 32 H 6.718103 0.000000 33 H 5.200181 1.797059 0.000000 34 H 5.274609 5.109632 4.572199 0.000000 35 H 6.752983 2.533624 3.048774 3.150267 0.000000 36 H 4.530167 4.813846 4.459624 2.843352 3.903975 37 H 4.851541 2.702220 2.541342 3.881780 3.033395 38 H 4.761018 6.659954 5.650525 2.104798 4.987930 39 H 4.209705 8.361835 6.978447 4.468486 7.160002 36 37 38 39 36 H 0.000000 37 H 2.359103 0.000000 38 H 4.201943 5.380923 0.000000 39 H 5.786833 6.921480 2.482109 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.876703 0.232101 -0.984967 2 15 0 -4.989200 -0.921691 0.603626 3 8 0 -3.940678 0.284683 0.264443 4 8 0 -1.511030 0.392539 -0.194503 5 8 0 -2.851528 -1.321514 -1.399801 6 8 0 -5.887336 -0.205272 1.709946 7 8 0 -4.092411 -1.981327 1.411779 8 8 0 2.895521 3.009833 1.703630 9 8 0 1.123194 3.781843 -0.306029 10 8 0 1.299924 0.380270 0.700229 11 8 0 -3.175580 1.197913 -2.054963 12 8 0 -5.734712 -1.488768 -0.532692 13 8 0 3.404738 0.322130 -1.615415 14 8 0 5.766707 -3.460349 -0.670314 15 7 0 3.554985 -0.307602 0.599891 16 7 0 4.570345 -1.559935 -1.084635 17 6 0 -0.415555 1.096207 -0.840545 18 6 0 2.623991 0.737956 1.052429 19 6 0 0.585242 1.517705 0.210727 20 6 0 2.883020 2.179804 0.549796 21 6 0 1.646349 2.466350 -0.356546 22 6 0 3.803161 -0.465021 -0.764725 23 6 0 5.085099 -2.552531 -0.224038 24 6 0 3.969130 -1.268772 1.502694 25 6 0 4.703198 -2.348440 1.158267 26 1 0 -3.602927 -1.556267 -1.966815 27 1 0 -5.382139 0.349042 2.321019 28 1 0 -4.025377 -2.805672 0.911118 29 1 0 3.457927 3.775853 1.531476 30 1 0 1.727084 4.370195 -0.781809 31 1 0 4.803377 -1.654189 -2.064113 32 1 0 -0.798049 1.984947 -1.347441 33 1 0 0.062264 0.421354 -1.558292 34 1 0 2.726438 0.756980 2.142320 35 1 0 0.063656 2.024733 1.034813 36 1 0 3.817897 2.261189 -0.009591 37 1 0 1.897685 2.169718 -1.376991 38 1 0 3.665827 -1.087453 2.524141 39 1 0 5.021280 -3.069210 1.894655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3015423 0.0827179 0.0738015 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2765.0295208095 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.43618312 A.U. after 13 cycles Convg = 0.9696D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005081039 RMS 0.001492062 Step number 14 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 9.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00158 0.00250 0.00463 0.00578 0.01238 Eigenvalues --- 0.01401 0.02085 0.02396 0.02478 0.02595 Eigenvalues --- 0.02661 0.02668 0.02734 0.02788 0.02813 Eigenvalues --- 0.02851 0.03113 0.03661 0.04097 0.04581 Eigenvalues --- 0.05070 0.05211 0.05328 0.05389 0.05417 Eigenvalues --- 0.05467 0.05479 0.05536 0.05834 0.05921 Eigenvalues --- 0.06076 0.06260 0.06723 0.06848 0.07696 Eigenvalues --- 0.08645 0.10005 0.11616 0.12887 0.13790 Eigenvalues --- 0.13831 0.14235 0.14601 0.14743 0.15212 Eigenvalues --- 0.15632 0.15931 0.16001 0.16001 0.16007 Eigenvalues --- 0.16050 0.16138 0.16333 0.16583 0.17479 Eigenvalues --- 0.18619 0.19602 0.20054 0.20910 0.21651 Eigenvalues --- 0.21910 0.22066 0.22187 0.22418 0.23435 Eigenvalues --- 0.23897 0.24493 0.24995 0.25419 0.25632 Eigenvalues --- 0.26254 0.27506 0.27539 0.28163 0.33584 Eigenvalues --- 0.33915 0.34161 0.34301 0.34336 0.34874 Eigenvalues --- 0.37118 0.38496 0.38999 0.41474 0.43019 Eigenvalues --- 0.45545 0.48544 0.49275 0.50322 0.51092 Eigenvalues --- 0.51397 0.51987 0.53861 0.55530 0.56750 Eigenvalues --- 0.61024 0.61984 0.63626 0.69108 0.77043 Eigenvalues --- 0.77206 0.80394 0.92027 0.93602 0.93898 Eigenvalues --- 0.95082 0.96601 0.98396 0.99878 1.00040 Eigenvalues --- 1.035861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.93545 0.06455 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.08405519 RMS(Int)= 0.00177589 Iteration 2 RMS(Cart)= 0.00571213 RMS(Int)= 0.00014406 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00014404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10274 0.00219 0.00026 -0.00733 -0.00707 3.09567 R2 2.99725 0.00491 0.00039 -0.00029 0.00010 2.99735 R3 3.03913 0.00489 0.00076 -0.00837 -0.00761 3.03152 R4 2.78182 0.00127 0.00004 -0.00038 -0.00034 2.78148 R5 3.08771 0.00092 0.00029 -0.00748 -0.00719 3.08052 R6 3.01401 0.00196 0.00104 -0.01129 -0.01025 3.00376 R7 3.03545 0.00453 0.00082 -0.00803 -0.00720 3.02825 R8 2.78283 0.00269 -0.00019 0.00292 0.00273 2.78556 R9 2.74667 0.00032 0.00021 -0.00672 -0.00651 2.74015 R10 1.83334 0.00508 -0.00016 0.00656 0.00640 1.83974 R11 1.82816 0.00436 0.00003 0.00433 0.00435 1.83251 R12 1.82698 0.00443 -0.00006 0.00621 0.00615 1.83313 R13 2.68610 0.00026 0.00049 -0.01031 -0.00983 2.67627 R14 1.82505 0.00114 -0.00003 0.00267 0.00263 1.82769 R15 2.67699 -0.00210 0.00052 -0.01039 -0.00987 2.66712 R16 1.82943 0.00128 -0.00026 0.00377 0.00352 1.83295 R17 2.67591 -0.00139 0.00029 -0.00631 -0.00598 2.66993 R18 2.70181 0.00102 -0.00001 0.00409 0.00390 2.70571 R19 2.31599 -0.00311 0.00025 -0.00872 -0.00847 2.30752 R20 2.30507 -0.00041 0.00005 -0.00224 -0.00219 2.30287 R21 2.78036 -0.00284 0.00034 -0.00973 -0.00938 2.77098 R22 2.63788 0.00321 -0.00040 0.01400 0.01363 2.65151 R23 2.61194 0.00226 -0.00015 0.00476 0.00462 2.61655 R24 2.59777 0.00402 -0.00027 0.01038 0.01012 2.60789 R25 2.66635 0.00215 0.00022 -0.00118 -0.00096 2.66539 R26 1.91093 0.00254 -0.00011 0.00527 0.00516 1.91609 R27 2.85619 0.00032 0.00003 -0.00134 -0.00131 2.85488 R28 2.06414 0.00047 0.00009 0.00123 0.00132 2.06546 R29 2.06914 -0.00044 0.00000 -0.00106 -0.00105 2.06809 R30 2.92673 -0.00037 -0.00029 0.01218 0.01208 2.93882 R31 2.06899 0.00021 -0.00010 0.00276 0.00266 2.07165 R32 2.89546 0.00126 0.00027 0.00239 0.00253 2.89799 R33 2.07719 -0.00023 -0.00012 0.00130 0.00118 2.07837 R34 2.94756 -0.00301 -0.00022 -0.01020 -0.01037 2.93719 R35 2.06451 0.00076 -0.00029 0.00656 0.00628 2.07078 R36 2.06358 0.00211 -0.00015 0.00421 0.00405 2.06764 R37 2.73734 0.00446 -0.00026 0.01163 0.01134 2.74868 R38 2.55160 -0.00051 0.00015 -0.00393 -0.00380 2.54779 R39 2.04250 0.00248 -0.00009 0.00549 0.00541 2.04790 R40 2.03789 0.00228 -0.00011 0.00544 0.00533 2.04321 A1 1.74719 -0.00060 0.00040 -0.00187 -0.00146 1.74573 A2 1.81045 -0.00080 0.00142 -0.01315 -0.01172 1.79872 A3 1.98289 0.00132 -0.00123 0.01102 0.00977 1.99267 A4 1.78523 0.00084 -0.00094 0.00872 0.00778 1.79301 A5 2.06088 -0.00016 0.00008 -0.00025 -0.00017 2.06071 A6 2.03699 -0.00071 0.00044 -0.00569 -0.00524 2.03175 A7 1.74539 0.00112 -0.00079 0.01299 0.01223 1.75762 A8 1.80619 -0.00003 -0.00121 0.00568 0.00452 1.81071 A9 2.03644 -0.00300 0.00128 -0.02130 -0.02005 2.01640 A10 1.83560 -0.00310 0.00111 -0.02036 -0.01922 1.81638 A11 2.00770 0.00254 -0.00099 0.01440 0.01347 2.02117 A12 2.00075 0.00205 0.00046 0.00790 0.00838 2.00913 A13 2.15335 0.00365 0.00122 0.03143 0.03266 2.18600 A14 2.06737 0.00417 -0.00152 0.03315 0.03163 2.09900 A15 1.95237 -0.00306 0.00109 -0.02199 -0.02090 1.93147 A16 1.98390 0.00034 -0.00040 0.00197 0.00158 1.98547 A17 1.91840 0.00141 0.00003 0.00531 0.00534 1.92374 A18 1.90032 -0.00048 -0.00044 0.00514 0.00470 1.90502 A19 1.89280 0.00018 -0.00020 0.00572 0.00551 1.89831 A20 1.93008 -0.00132 -0.00004 -0.00749 -0.00872 1.92136 A21 2.08670 -0.00191 0.00030 -0.00510 -0.00496 2.08174 A22 2.07473 0.00119 -0.00030 0.00809 0.00767 2.08239 A23 2.10231 0.00079 -0.00006 0.00216 0.00206 2.10437 A24 2.24206 0.00068 -0.00005 0.00486 0.00477 2.24683 A25 2.01336 -0.00069 0.00006 -0.00457 -0.00461 2.00874 A26 2.02767 0.00001 -0.00002 0.00004 -0.00009 2.02758 A27 1.90172 -0.00090 0.00032 -0.00539 -0.00507 1.89664 A28 1.91373 -0.00026 -0.00035 0.00127 0.00092 1.91466 A29 1.89851 0.00034 -0.00001 0.00148 0.00147 1.89998 A30 1.90471 0.00114 -0.00034 0.01087 0.01054 1.91525 A31 1.91651 0.00033 0.00015 -0.00083 -0.00068 1.91583 A32 1.92846 -0.00066 0.00023 -0.00746 -0.00723 1.92123 A33 1.91311 -0.00069 -0.00059 0.00774 0.00723 1.92034 A34 1.88686 0.00096 0.00020 -0.00642 -0.00657 1.88029 A35 1.91716 0.00046 0.00009 0.00310 0.00329 1.92045 A36 2.04421 -0.00137 0.00040 -0.00523 -0.00459 2.03962 A37 1.83311 0.00085 0.00008 0.00016 0.00016 1.83327 A38 1.86632 -0.00012 -0.00018 0.00125 0.00105 1.86737 A39 1.92545 -0.00060 0.00034 -0.01255 -0.01177 1.91368 A40 1.84745 -0.00008 0.00026 -0.01394 -0.01426 1.83319 A41 1.92568 -0.00005 0.00005 0.00137 0.00149 1.92717 A42 1.95380 0.00077 -0.00078 0.02111 0.02055 1.97435 A43 1.91335 -0.00006 -0.00004 0.00232 0.00202 1.91537 A44 1.89715 0.00002 0.00018 0.00141 0.00154 1.89870 A45 1.85632 -0.00069 0.00135 -0.01605 -0.01465 1.84167 A46 1.95129 0.00030 -0.00084 -0.00070 -0.00155 1.94974 A47 1.94401 0.00055 0.00015 0.00238 0.00245 1.94646 A48 1.79980 0.00037 -0.00001 -0.00102 -0.00140 1.79840 A49 1.95913 -0.00035 -0.00004 0.00216 0.00223 1.96136 A50 1.94685 -0.00023 -0.00056 0.01167 0.01123 1.95808 A51 1.88177 0.00170 0.00080 0.02527 0.02631 1.90808 A52 2.02938 -0.00172 -0.00053 -0.01511 -0.01531 2.01407 A53 1.95042 -0.00008 -0.00035 0.00863 0.00810 1.95853 A54 1.79282 -0.00020 0.00007 -0.00823 -0.00874 1.78407 A55 1.91472 -0.00032 0.00021 -0.00948 -0.00929 1.90543 A56 1.88663 0.00065 -0.00013 -0.00250 -0.00262 1.88401 A57 2.15117 -0.00142 -0.00014 0.00178 0.00153 2.15270 A58 2.13112 0.00291 -0.00001 0.00451 0.00439 2.13551 A59 2.00043 -0.00148 0.00017 -0.00699 -0.00680 1.99363 A60 2.09933 0.00065 -0.00011 0.00393 0.00383 2.10316 A61 2.21594 0.00008 0.00014 -0.00194 -0.00179 2.21415 A62 1.96789 -0.00072 -0.00003 -0.00197 -0.00202 1.96587 A63 2.15595 0.00034 0.00009 0.00051 0.00061 2.15656 A64 2.00043 -0.00027 0.00028 -0.00726 -0.00698 1.99345 A65 2.12676 -0.00008 -0.00036 0.00676 0.00639 2.13315 A66 2.09372 0.00043 -0.00008 0.00218 0.00206 2.09578 A67 2.07110 -0.00053 0.00023 -0.00675 -0.00652 2.06458 A68 2.11835 0.00010 -0.00015 0.00461 0.00447 2.12282 D1 -2.11726 0.00186 0.01492 -0.00151 0.01341 -2.10385 D2 -0.27716 0.00237 0.01441 0.00385 0.01827 -0.25889 D3 1.95197 0.00173 0.01522 -0.00599 0.00920 1.96117 D4 -2.56902 -0.00128 -0.01036 -0.00165 -0.01202 -2.58104 D5 1.85376 -0.00047 -0.01173 0.01054 -0.00119 1.85257 D6 -0.40840 -0.00014 -0.01157 0.01076 -0.00081 -0.40921 D7 1.41736 0.00029 -0.00340 -0.00399 -0.00735 1.41001 D8 -3.05463 -0.00032 -0.00287 -0.00706 -0.00994 -3.06457 D9 -0.77773 -0.00032 -0.00324 -0.00408 -0.00735 -0.78508 D10 -2.97926 0.00090 -0.00242 0.03032 0.02796 -2.95130 D11 1.41204 0.00385 -0.00305 0.04639 0.04335 1.45539 D12 -0.80257 0.00322 -0.00353 0.04590 0.04231 -0.76026 D13 -0.68802 -0.00023 -0.00213 -0.00060 -0.00265 -0.69067 D14 1.18036 -0.00071 -0.00341 0.00442 0.00099 1.18135 D15 -2.88440 0.00127 -0.00262 0.00859 0.00591 -2.87849 D16 -2.02130 0.00125 -0.01352 0.03353 0.02001 -2.00129 D17 2.43828 0.00103 -0.01259 0.02399 0.01141 2.44969 D18 0.21563 -0.00126 -0.01251 0.01578 0.00327 0.21890 D19 2.82502 0.00020 0.00352 0.00316 0.00668 2.83170 D20 0.74141 -0.00049 0.00394 -0.00758 -0.00363 0.73777 D21 -1.36925 0.00027 0.00388 -0.00014 0.00375 -1.36551 D22 2.65501 0.00142 -0.01950 0.16425 0.14489 2.79989 D23 -1.67598 0.00162 -0.01919 0.15391 0.13459 -1.54139 D24 0.51527 0.00197 -0.02045 0.17064 0.15020 0.66546 D25 -2.99478 0.00077 0.01876 0.07404 0.09239 -2.90240 D26 1.28788 0.00085 0.01843 0.07569 0.09439 1.38227 D27 -0.88932 0.00144 0.01933 0.08411 0.10359 -0.78573 D28 -2.41364 0.00056 0.00178 -0.05638 -0.05444 -2.46808 D29 -0.16673 -0.00098 0.00202 -0.06221 -0.05994 -0.22667 D30 1.86389 -0.00033 0.00197 -0.06267 -0.06062 1.80327 D31 2.57454 0.00117 -0.00242 0.08632 0.08397 2.65851 D32 0.45759 0.00063 -0.00183 0.07636 0.07433 0.53192 D33 -1.59191 0.00067 -0.00222 0.08186 0.07975 -1.51216 D34 1.23373 -0.00017 0.00092 -0.02425 -0.02345 1.21028 D35 -0.92338 0.00016 0.00084 -0.01808 -0.01713 -0.94051 D36 -2.99069 0.00049 0.00078 -0.01672 -0.01590 -3.00659 D37 -1.69830 -0.00065 0.00121 -0.05195 -0.05088 -1.74918 D38 2.42778 -0.00031 0.00113 -0.04578 -0.04455 2.38322 D39 0.36047 0.00001 0.00107 -0.04442 -0.04333 0.31714 D40 0.15103 -0.00059 -0.00053 -0.00079 -0.00126 0.14977 D41 -3.02296 -0.00001 0.00095 -0.02452 -0.02347 -3.04643 D42 3.07969 -0.00006 -0.00086 0.02806 0.02719 3.10688 D43 -0.09430 0.00052 0.00063 0.00434 0.00498 -0.08932 D44 3.01319 -0.00001 -0.00039 0.01946 0.01916 3.03235 D45 -0.13753 -0.00006 -0.00059 0.02158 0.02107 -0.11646 D46 0.08308 -0.00016 -0.00015 -0.00762 -0.00778 0.07531 D47 -3.06763 -0.00021 -0.00034 -0.00550 -0.00587 -3.07350 D48 -3.12830 0.00012 0.00069 -0.01474 -0.01403 3.14085 D49 0.04528 -0.00036 -0.00077 0.00873 0.00799 0.05327 D50 0.02914 -0.00021 0.00128 -0.04106 -0.03975 -0.01061 D51 -3.08046 -0.00070 -0.00019 -0.01759 -0.01773 -3.09819 D52 -3.12814 0.00001 0.00046 -0.01341 -0.01295 -3.14109 D53 0.01933 -0.00018 0.00038 -0.01696 -0.01659 0.00275 D54 -0.00251 0.00035 -0.00013 0.01305 0.01296 0.01046 D55 -3.13822 0.00016 -0.00021 0.00951 0.00933 -3.12889 D56 1.25741 -0.00021 -0.00254 -0.00614 -0.00843 1.24898 D57 -2.97336 -0.00021 -0.00249 -0.01840 -0.02114 -2.99450 D58 -0.86664 0.00028 -0.00279 -0.00123 -0.00401 -0.87064 D59 -2.93656 -0.00038 -0.00298 -0.00135 -0.00408 -2.94064 D60 -0.88414 -0.00038 -0.00293 -0.01361 -0.01680 -0.90094 D61 1.22258 0.00010 -0.00323 0.00355 0.00033 1.22292 D62 -0.82031 -0.00028 -0.00281 -0.00420 -0.00677 -0.82707 D63 1.23211 -0.00028 -0.00276 -0.01646 -0.01948 1.21263 D64 -2.94435 0.00021 -0.00306 0.00070 -0.00235 -2.94670 D65 1.87145 0.00074 -0.00179 0.01334 0.01152 1.88297 D66 -0.18394 0.00052 -0.00141 0.02129 0.01989 -0.16405 D67 -2.28156 0.00075 -0.00071 0.00689 0.00618 -2.27539 D68 -2.24132 -0.00040 -0.00212 0.01445 0.01234 -2.22898 D69 1.98648 -0.00062 -0.00174 0.02240 0.02071 2.00718 D70 -0.11115 -0.00039 -0.00104 0.00800 0.00699 -0.10415 D71 -0.19194 -0.00023 -0.00191 0.01238 0.01052 -0.18142 D72 -2.24733 -0.00045 -0.00153 0.02033 0.01889 -2.22844 D73 1.93823 -0.00022 -0.00083 0.00593 0.00518 1.94341 D74 -2.69901 0.00077 0.00097 -0.04884 -0.04773 -2.74674 D75 -0.54676 -0.00051 0.00078 -0.05852 -0.05757 -0.60433 D76 1.45647 -0.00000 0.00076 -0.06940 -0.06856 1.38791 D77 1.48564 0.00111 0.00083 -0.03666 -0.03576 1.44988 D78 -2.64531 -0.00017 0.00065 -0.04634 -0.04559 -2.69090 D79 -0.64208 0.00034 0.00062 -0.05722 -0.05658 -0.69866 D80 -0.63047 0.00068 0.00125 -0.05405 -0.05286 -0.68332 D81 1.52178 -0.00060 0.00107 -0.06372 -0.06269 1.45909 D82 -2.75818 -0.00009 0.00104 -0.07461 -0.07368 -2.83186 D83 0.49564 0.00140 -0.00011 0.05982 0.05970 0.55535 D84 -1.55458 0.00032 -0.00087 0.04208 0.04116 -1.51342 D85 2.70508 0.00051 -0.00108 0.05771 0.05673 2.76181 D86 2.48311 0.00093 0.00108 0.04034 0.04134 2.52446 D87 0.43288 -0.00015 0.00032 0.02261 0.02280 0.45568 D88 -1.59064 0.00005 0.00011 0.03823 0.03837 -1.55227 D89 -1.69404 0.00062 0.00075 0.04819 0.04889 -1.64516 D90 2.53891 -0.00046 -0.00001 0.03046 0.03034 2.56926 D91 0.51539 -0.00026 -0.00022 0.04608 0.04592 0.56131 D92 3.11105 0.00025 0.00010 0.00827 0.00836 3.11941 D93 -0.02486 -0.00000 0.00022 -0.00001 0.00025 -0.02461 D94 -0.03690 0.00046 0.00019 0.01213 0.01230 -0.02460 D95 3.11037 0.00021 0.00031 0.00385 0.00418 3.11456 D96 -0.01173 -0.00029 -0.00029 -0.00125 -0.00153 -0.01326 D97 3.12402 -0.00004 -0.00042 0.00722 0.00682 3.13085 D98 3.13962 -0.00024 -0.00009 -0.00345 -0.00352 3.13611 D99 -0.00781 0.00002 -0.00021 0.00502 0.00484 -0.00297 Item Value Threshold Converged? Maximum Force 0.005081 0.002500 NO RMS Force 0.001492 0.001667 YES Maximum Displacement 0.297194 0.010000 NO RMS Displacement 0.083910 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.902289 0.000000 3 O 1.638158 1.630140 0.000000 4 O 1.586129 3.804766 2.470591 0.000000 5 O 1.604214 2.973944 2.538639 2.492159 0.000000 6 O 4.071138 1.589521 2.479211 4.815101 4.495432 7 O 3.531720 1.602479 2.542976 3.881281 3.233891 8 O 6.888346 8.726392 7.384326 5.393038 7.783748 9 O 5.457953 7.821399 6.250377 4.326972 6.610643 10 O 4.486022 6.351743 5.210650 2.926940 4.927156 11 O 1.471898 3.880587 2.612404 2.622860 2.615448 12 O 3.360023 1.474054 2.627072 4.613379 2.981799 13 O 6.439173 8.829582 7.653734 5.189981 6.597059 14 O 9.568751 11.192514 10.528711 8.365018 9.110169 15 N 6.682102 8.498635 7.491437 5.191360 6.832723 16 N 7.810205 9.790563 8.889405 6.550419 7.603730 17 C 2.633746 5.214553 3.789938 1.450027 3.498323 18 C 5.870539 7.696281 6.552374 4.303594 6.328579 19 C 3.889640 6.069927 4.677838 2.405698 4.744840 20 C 6.278392 8.392389 7.046493 4.783563 7.005419 21 C 5.124908 7.513493 6.047818 3.788248 6.003480 22 C 6.819954 8.925521 7.883107 5.473572 6.848374 23 C 8.608121 10.277125 9.532058 7.323909 8.285992 24 C 7.480837 8.931712 8.116753 6.006233 7.475420 25 C 8.379033 9.783576 9.083994 6.994945 8.160306 26 H 2.150260 3.000503 2.878143 3.363242 0.973547 27 H 4.158875 2.170017 2.524643 4.628380 4.818141 28 H 3.811658 2.140932 3.153594 4.226891 3.082360 29 H 7.568556 9.507648 8.104905 6.131040 8.534898 30 H 6.233792 8.705339 7.120279 5.170023 7.348074 31 H 8.155899 10.274327 9.359720 7.009086 7.885814 32 H 2.775369 5.495705 3.948620 2.089452 3.919462 33 H 3.024478 5.676926 4.408740 2.079963 3.428835 34 H 6.360656 7.850558 6.793866 4.776731 6.857235 35 H 3.995965 5.825557 4.417082 2.575239 5.061577 36 H 7.113501 9.352495 8.005297 5.662884 7.751145 37 H 5.241626 7.841217 6.400905 4.042686 5.947615 38 H 7.536032 8.726296 7.961198 6.030693 7.625823 39 H 9.119337 10.278772 9.704011 7.756015 8.831133 6 7 8 9 10 6 O 0.000000 7 O 2.516558 0.000000 8 O 9.183160 8.399986 0.000000 9 O 8.370105 7.982614 2.776204 0.000000 10 O 7.221406 5.847823 3.223606 3.565438 0.000000 11 O 4.851085 4.843653 7.356024 5.411957 5.326845 12 O 2.596007 2.597292 9.847423 8.711748 7.292285 13 O 9.928077 8.437943 4.301583 4.340097 3.107180 14 O 12.371611 10.233351 7.433255 8.604149 6.070592 15 N 9.426312 7.774060 3.535477 4.836305 2.359102 16 N 10.949071 9.063868 5.588372 6.399394 4.208830 17 C 6.182109 5.317297 4.557590 3.160053 2.405585 18 C 8.473567 7.117427 2.367031 3.657107 1.412866 19 C 6.837440 5.924219 3.086252 2.403394 1.431798 20 C 9.081158 8.065406 1.416221 2.507901 2.398573 21 C 8.253386 7.447047 2.459708 1.411380 2.353921 22 C 10.004953 8.319664 4.346397 5.033502 3.010657 23 C 11.399427 9.356763 6.249708 7.466132 4.899891 24 C 9.818599 7.986516 4.378331 6.070356 3.270359 25 C 10.766317 8.754313 5.637274 7.241938 4.418943 26 H 4.525542 3.538195 8.700604 7.376152 5.887492 27 H 0.969723 2.787882 8.536324 7.857919 6.826276 28 H 3.281659 0.970052 8.876227 8.462224 6.100957 29 H 9.926951 9.268672 0.967172 2.837694 4.086925 30 H 9.279205 8.900554 3.145662 0.969955 4.285390 31 H 11.505357 9.631309 6.281091 6.790666 4.903704 32 H 6.352315 5.884616 4.876689 2.864085 3.342262 33 H 6.831214 5.686066 5.026736 3.735048 2.564919 34 H 8.473271 7.155954 2.286832 4.207786 2.063783 35 H 6.353653 5.721413 2.981054 2.500472 2.087688 36 H 10.108873 9.016834 2.084526 3.077358 3.221346 37 H 8.738469 7.807752 3.345527 2.087314 2.754516 38 H 9.467988 7.715712 4.201692 6.174004 3.364502 39 H 11.213173 9.127683 6.399235 8.183034 5.258249 11 12 13 14 15 11 O 0.000000 12 O 4.029995 0.000000 13 O 6.841480 9.446001 0.000000 14 O 10.396485 11.749320 4.563215 0.000000 15 N 7.477313 9.366851 2.311522 4.060256 0.000000 16 N 8.486755 10.391402 2.280186 2.284584 2.337180 17 C 3.054163 5.920750 4.073639 7.815024 4.504625 18 C 6.624173 8.685065 2.808478 5.521732 1.466338 19 C 4.436167 7.002968 3.599144 7.291590 3.520628 20 C 6.724592 9.368564 2.906712 6.442014 2.574758 21 C 5.352036 8.380501 3.059675 7.239885 3.503600 22 C 7.445964 9.615473 1.221088 3.590059 1.403117 23 C 9.446361 10.921835 3.612172 1.218627 2.844694 24 C 8.443219 9.839935 3.551428 3.573976 1.384621 25 C 9.353990 10.582825 4.067185 2.393193 2.408107 26 H 2.764380 2.534562 7.421115 9.893971 7.771034 27 H 4.971569 3.420177 9.661521 12.182617 9.040023 28 H 5.119827 2.609462 8.467296 9.978634 7.872704 29 H 7.893511 10.609497 4.705473 7.951396 4.228005 30 H 6.049346 9.533217 4.425393 8.783266 5.210507 31 H 8.711394 10.761869 2.466152 2.480194 3.243482 32 H 2.655547 6.122416 4.653029 8.702262 5.356198 33 H 3.405772 6.192269 3.470808 7.138730 4.261140 34 H 7.223323 8.962357 3.845502 5.911964 2.046010 35 H 4.579374 6.917234 4.606729 8.107643 4.192825 36 H 7.473732 10.259559 2.568244 6.060233 2.654036 37 H 5.345907 8.548069 2.392793 6.866193 3.560166 38 H 8.580141 9.752631 4.385311 4.507617 2.079076 39 H 10.179900 11.099818 5.148180 2.698235 3.389582 16 17 18 19 20 16 N 0.000000 17 C 5.778435 0.000000 18 C 3.693466 3.606833 0.000000 19 C 5.246903 1.510739 2.331462 0.000000 20 C 4.412557 3.750806 1.555155 2.403467 0.000000 21 C 5.044331 2.540405 2.434171 1.533550 1.554296 22 C 1.380038 4.588997 2.476101 3.933258 3.094031 23 C 1.410464 6.750813 4.305508 6.131650 5.268596 24 C 2.676713 5.574066 2.460752 4.596597 3.730838 25 C 2.384178 6.582160 3.723311 5.765525 4.904061 26 H 8.430550 4.320834 7.286902 5.641275 7.918202 27 H 10.718942 5.939268 7.999793 6.410089 8.557980 28 H 8.938471 5.609994 7.380837 6.306640 8.415124 29 H 6.087521 5.184392 3.206362 3.793018 1.959523 30 H 6.554172 3.902337 4.192180 3.239911 2.836167 31 H 1.013950 6.156147 4.494647 5.796208 5.023507 32 H 6.578294 1.092994 4.382025 2.142931 4.172714 33 H 5.115593 1.094385 3.704128 2.144390 3.966288 34 H 4.381825 4.318026 1.096268 2.950630 2.148669 35 H 6.150362 2.148133 2.820667 1.099828 2.820119 36 H 4.030918 4.513245 2.217403 3.330085 1.095810 37 H 4.595625 2.642045 2.889377 2.156633 2.158931 38 H 3.757342 5.761092 2.566834 4.661670 3.883948 39 H 3.373193 7.474477 4.584198 6.643254 5.814486 21 22 23 24 25 21 C 0.000000 22 C 3.670409 0.000000 23 C 6.099059 2.515901 0.000000 24 C 4.782716 2.421192 2.428823 0.000000 25 C 5.908994 2.846231 1.454539 1.348235 0.000000 26 H 6.848736 7.720576 9.122652 8.414739 9.054307 27 H 7.802727 9.715794 11.159867 9.426508 10.446901 28 H 7.811036 8.316393 9.187433 8.034737 8.672797 29 H 2.858581 4.876273 6.807664 5.103363 6.291883 30 H 1.952841 5.237519 7.692358 6.492144 7.592475 31 H 5.482261 2.029637 2.068589 3.690618 3.304211 32 H 2.721447 5.352085 7.646183 6.510292 7.539240 33 H 2.863067 4.052407 6.157155 5.355761 6.194412 34 H 3.207636 3.335478 4.705163 2.459262 3.806651 35 H 2.155871 4.839105 6.918586 5.107976 6.367750 36 H 2.214305 2.833184 4.963538 3.827012 4.810554 37 H 1.094147 3.295659 5.808330 4.928993 5.881691 38 H 5.000275 3.359234 3.432490 1.083704 2.133120 39 H 6.875516 3.927238 2.185295 2.125015 1.081221 26 27 28 29 30 26 H 0.000000 27 H 5.016215 0.000000 28 H 3.290854 3.694969 0.000000 29 H 9.427140 9.264634 9.762492 0.000000 30 H 8.081574 8.784435 9.350137 2.932472 0.000000 31 H 8.648819 11.329434 9.453576 6.698818 6.845841 32 H 4.588078 6.110430 6.239917 5.346823 3.521011 33 H 4.225343 6.698885 5.799757 5.639761 4.310400 34 H 7.828304 7.916388 7.488587 3.197209 4.798608 35 H 5.936163 5.802479 6.255356 3.696867 3.453999 36 H 8.645061 9.615030 9.304715 2.229151 3.071560 37 H 6.744460 8.389251 8.060135 3.641493 2.263069 38 H 8.582256 9.004427 7.850382 4.988559 6.687092 39 H 9.713735 10.889833 9.019962 7.064580 8.566205 31 32 33 34 35 31 H 0.000000 32 H 6.871432 0.000000 33 H 5.372070 1.792655 0.000000 34 H 5.279707 5.091035 4.578157 0.000000 35 H 6.775179 2.544094 3.049173 3.066170 0.000000 36 H 4.530511 4.879310 4.528738 2.855862 3.873468 37 H 4.853544 2.784415 2.558188 3.860384 3.041603 38 H 4.770752 6.699504 5.732812 2.096582 4.945164 39 H 4.215160 8.463869 7.127329 4.470640 7.154430 36 37 38 39 36 H 0.000000 37 H 2.374683 0.000000 38 H 4.181881 5.363730 0.000000 39 H 5.760862 6.915548 2.493055 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.932142 0.300670 -1.014153 2 15 0 -4.951931 -0.997027 0.616710 3 8 0 -3.940426 0.234895 0.275264 4 8 0 -1.538423 0.431566 -0.268352 5 8 0 -2.912462 -1.215939 -1.536657 6 8 0 -5.830638 -0.346429 1.770474 7 8 0 -4.021390 -2.052338 1.383749 8 8 0 2.772949 2.862643 1.873327 9 8 0 1.168200 3.806490 -0.186101 10 8 0 1.260420 0.325887 0.581524 11 8 0 -3.286922 1.329883 -2.004777 12 8 0 -5.700543 -1.541052 -0.530658 13 8 0 3.480164 0.412733 -1.590977 14 8 0 5.906196 -3.355008 -0.729913 15 7 0 3.521716 -0.346268 0.591985 16 7 0 4.674775 -1.467396 -1.103873 17 6 0 -0.454707 1.183003 -0.871244 18 6 0 2.552561 0.654829 1.048813 19 6 0 0.558527 1.513889 0.199366 20 6 0 2.834359 2.134102 0.660422 21 6 0 1.646862 2.482088 -0.280105 22 6 0 3.845775 -0.415371 -0.771447 23 6 0 5.176824 -2.491628 -0.274232 24 6 0 3.932833 -1.339445 1.464773 25 6 0 4.722619 -2.370239 1.102230 26 1 0 -3.698905 -1.402610 -2.079296 27 1 0 -5.321114 0.200042 2.388630 28 1 0 -3.932721 -2.864008 0.859984 29 1 0 3.231117 3.706822 1.759907 30 1 0 1.762173 4.389072 -0.684706 31 1 0 4.949284 -1.506974 -2.079154 32 1 0 -0.844662 2.105838 -1.308218 33 1 0 0.013305 0.568635 -1.646612 34 1 0 2.581363 0.599902 2.143325 35 1 0 0.049687 1.955363 1.068736 36 1 0 3.804231 2.258024 0.165656 37 1 0 1.937454 2.218762 -1.301561 38 1 0 3.570499 -1.217976 2.478861 39 1 0 5.033025 -3.123890 1.812651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3009418 0.0821301 0.0736186 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2761.8946580929 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.43831025 A.U. after 13 cycles Convg = 0.4272D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008099026 RMS 0.001208252 Step number 15 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 4.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00245 0.00390 0.00533 0.00947 Eigenvalues --- 0.01390 0.02067 0.02381 0.02470 0.02596 Eigenvalues --- 0.02658 0.02667 0.02703 0.02793 0.02808 Eigenvalues --- 0.02852 0.03124 0.03625 0.04145 0.04454 Eigenvalues --- 0.05099 0.05198 0.05264 0.05343 0.05422 Eigenvalues --- 0.05432 0.05516 0.05525 0.05792 0.05892 Eigenvalues --- 0.05987 0.06262 0.06482 0.06862 0.07888 Eigenvalues --- 0.08625 0.10117 0.11602 0.13205 0.13775 Eigenvalues --- 0.13823 0.14252 0.14553 0.14914 0.15169 Eigenvalues --- 0.15822 0.15977 0.16001 0.16005 0.16041 Eigenvalues --- 0.16106 0.16273 0.16378 0.16426 0.17505 Eigenvalues --- 0.18597 0.19707 0.20786 0.21535 0.21877 Eigenvalues --- 0.21990 0.22132 0.22408 0.23197 0.23672 Eigenvalues --- 0.24526 0.24684 0.25021 0.25513 0.25999 Eigenvalues --- 0.26277 0.27209 0.28032 0.28320 0.33610 Eigenvalues --- 0.33911 0.34197 0.34298 0.34398 0.34945 Eigenvalues --- 0.37035 0.38582 0.39046 0.42514 0.43103 Eigenvalues --- 0.45805 0.48544 0.49307 0.50380 0.51322 Eigenvalues --- 0.51501 0.52107 0.53426 0.55339 0.56814 Eigenvalues --- 0.61023 0.61696 0.63571 0.66781 0.77060 Eigenvalues --- 0.77193 0.80444 0.92141 0.93857 0.93958 Eigenvalues --- 0.95350 0.97148 0.98396 0.99735 1.00107 Eigenvalues --- 1.031521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.914 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.70397 -0.70397 Cosine: 0.914 > 0.500 Length: 1.095 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.13197566 RMS(Int)= 0.03481669 Iteration 2 RMS(Cart)= 0.02612489 RMS(Int)= 0.01065222 Iteration 3 RMS(Cart)= 0.01046454 RMS(Int)= 0.00054805 Iteration 4 RMS(Cart)= 0.00045949 RMS(Int)= 0.00029535 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00029535 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09567 0.00260 -0.00320 0.00422 0.00103 3.09670 R2 2.99735 0.00336 0.00005 0.00505 0.00510 3.00244 R3 3.03152 0.00810 -0.00344 0.00617 0.00273 3.03426 R4 2.78148 0.00165 -0.00015 0.00117 0.00102 2.78250 R5 3.08052 0.00182 -0.00325 0.00304 -0.00021 3.08031 R6 3.00376 0.00565 -0.00463 -0.00075 -0.00538 2.99838 R7 3.02825 0.00734 -0.00326 0.00475 0.00149 3.02974 R8 2.78556 0.00094 0.00123 0.00325 0.00448 2.79004 R9 2.74015 0.00021 -0.00294 -0.00002 -0.00296 2.73719 R10 1.83974 0.00218 0.00289 0.00851 0.01140 1.85114 R11 1.83251 0.00203 0.00197 0.00590 0.00787 1.84038 R12 1.83313 0.00138 0.00278 0.00672 0.00950 1.84263 R13 2.67627 0.00311 -0.00444 -0.00173 -0.00618 2.67009 R14 1.82769 0.00025 0.00119 0.00162 0.00281 1.83050 R15 2.66712 0.00110 -0.00446 -0.00260 -0.00707 2.66006 R16 1.83295 -0.00082 0.00159 -0.00001 0.00158 1.83453 R17 2.66993 0.00104 -0.00270 -0.00237 -0.00483 2.66510 R18 2.70571 0.00016 0.00176 0.00455 0.00594 2.71165 R19 2.30752 0.00103 -0.00383 -0.00519 -0.00901 2.29851 R20 2.30287 0.00067 -0.00099 -0.00190 -0.00289 2.29998 R21 2.77098 -0.00126 -0.00424 -0.00493 -0.00917 2.76181 R22 2.65151 -0.00074 0.00616 0.00896 0.01517 2.66667 R23 2.61655 0.00038 0.00209 0.00351 0.00560 2.62216 R24 2.60789 0.00056 0.00457 0.00742 0.01202 2.61992 R25 2.66539 0.00171 -0.00044 0.00357 0.00313 2.66852 R26 1.91609 0.00024 0.00233 0.00454 0.00688 1.92296 R27 2.85488 0.00003 -0.00059 -0.00268 -0.00328 2.85161 R28 2.06546 0.00028 0.00060 0.00042 0.00101 2.06647 R29 2.06809 0.00004 -0.00048 -0.00041 -0.00089 2.06720 R30 2.93882 -0.00277 0.00546 -0.00036 0.00559 2.94441 R31 2.07165 -0.00040 0.00120 0.00024 0.00144 2.07309 R32 2.89799 -0.00026 0.00114 -0.00236 -0.00157 2.89642 R33 2.07837 -0.00039 0.00053 -0.00036 0.00017 2.07854 R34 2.93719 -0.00100 -0.00469 -0.00867 -0.01337 2.92382 R35 2.07078 -0.00090 0.00284 0.00344 0.00628 2.07706 R36 2.06764 0.00090 0.00183 0.00165 0.00348 2.07112 R37 2.74868 0.00077 0.00512 0.00946 0.01455 2.76323 R38 2.54779 0.00057 -0.00172 -0.00202 -0.00377 2.54402 R39 2.04790 0.00052 0.00244 0.00518 0.00762 2.05553 R40 2.04321 0.00029 0.00241 0.00487 0.00727 2.05049 A1 1.74573 -0.00032 -0.00066 -0.00812 -0.00876 1.73697 A2 1.79872 0.00132 -0.00530 -0.00414 -0.00943 1.78930 A3 1.99267 -0.00048 0.00442 0.01030 0.01471 2.00738 A4 1.79301 -0.00094 0.00352 0.00171 0.00520 1.79821 A5 2.06071 -0.00035 -0.00008 -0.00272 -0.00278 2.05792 A6 2.03175 0.00080 -0.00237 0.00107 -0.00128 2.03047 A7 1.75762 -0.00108 0.00553 0.00017 0.00576 1.76338 A8 1.81071 -0.00056 0.00204 0.00567 0.00777 1.81847 A9 2.01640 -0.00043 -0.00906 -0.01680 -0.02587 1.99053 A10 1.81638 0.00057 -0.00869 -0.01264 -0.02128 1.79510 A11 2.02117 0.00060 0.00609 0.01665 0.02282 2.04399 A12 2.00913 0.00069 0.00379 0.00568 0.00952 2.01866 A13 2.18600 -0.00039 0.01476 0.00179 0.01655 2.20255 A14 2.09900 -0.00165 0.01430 0.00769 0.02199 2.12099 A15 1.93147 0.00015 -0.00945 -0.02058 -0.03003 1.90144 A16 1.98547 0.00051 0.00071 -0.00021 0.00050 1.98597 A17 1.92374 0.00120 0.00241 0.00552 0.00793 1.93167 A18 1.90502 -0.00146 0.00212 -0.00111 0.00101 1.90603 A19 1.89831 -0.00124 0.00249 -0.00100 0.00149 1.89980 A20 1.92136 -0.00150 -0.00394 -0.00739 -0.01355 1.90781 A21 2.08174 -0.00056 -0.00224 -0.00007 -0.00262 2.07912 A22 2.08239 0.00011 0.00346 0.00255 0.00574 2.08813 A23 2.10437 0.00049 0.00093 0.00161 0.00234 2.10671 A24 2.24683 0.00019 0.00216 0.00484 0.00687 2.25369 A25 2.00874 -0.00028 -0.00209 -0.00432 -0.00657 2.00218 A26 2.02758 0.00009 -0.00004 -0.00065 -0.00086 2.02672 A27 1.89664 0.00007 -0.00229 -0.00479 -0.00707 1.88957 A28 1.91466 -0.00038 0.00042 -0.00237 -0.00193 1.91273 A29 1.89998 0.00002 0.00066 0.00038 0.00104 1.90102 A30 1.91525 0.00010 0.00476 0.00670 0.01146 1.92671 A31 1.91583 0.00032 -0.00031 0.00302 0.00270 1.91852 A32 1.92123 -0.00013 -0.00327 -0.00302 -0.00631 1.91492 A33 1.92034 -0.00153 0.00327 0.00079 0.00411 1.92445 A34 1.88029 0.00096 -0.00297 -0.00769 -0.01124 1.86905 A35 1.92045 0.00052 0.00149 0.00754 0.00922 1.92967 A36 2.03962 -0.00022 -0.00207 -0.00236 -0.00400 2.03562 A37 1.83327 0.00102 0.00007 0.00274 0.00268 1.83595 A38 1.86737 -0.00069 0.00047 0.00015 0.00057 1.86794 A39 1.91368 0.00032 -0.00532 -0.00633 -0.01069 1.90299 A40 1.83319 0.00000 -0.00644 -0.01360 -0.02134 1.81186 A41 1.92717 -0.00008 0.00067 0.00269 0.00352 1.93069 A42 1.97435 -0.00078 0.00929 0.00983 0.01956 1.99391 A43 1.91537 0.00013 0.00091 0.00290 0.00328 1.91865 A44 1.89870 0.00040 0.00070 0.00401 0.00462 1.90332 A45 1.84167 -0.00030 -0.00662 -0.02271 -0.02918 1.81249 A46 1.94974 0.00030 -0.00070 -0.00132 -0.00219 1.94755 A47 1.94646 0.00045 0.00111 0.00699 0.00792 1.95438 A48 1.79840 0.00011 -0.00063 0.00008 -0.00140 1.79700 A49 1.96136 0.00007 0.00101 0.00551 0.00673 1.96808 A50 1.95808 -0.00063 0.00507 0.00902 0.01433 1.97241 A51 1.90808 0.00020 0.01189 0.00968 0.02203 1.93011 A52 2.01407 -0.00068 -0.00692 -0.00735 -0.01346 2.00061 A53 1.95853 -0.00033 0.00366 0.00477 0.00812 1.96665 A54 1.78407 0.00000 -0.00395 -0.01162 -0.01700 1.76708 A55 1.90543 -0.00004 -0.00420 -0.00615 -0.01018 1.89525 A56 1.88401 0.00090 -0.00118 0.00898 0.00785 1.89186 A57 2.15270 -0.00130 0.00069 -0.00043 0.00018 2.15288 A58 2.13551 0.00156 0.00199 0.00536 0.00727 2.14278 A59 1.99363 -0.00018 -0.00307 -0.00475 -0.00778 1.98585 A60 2.10316 0.00011 0.00173 0.00216 0.00391 2.10707 A61 2.21415 0.00032 -0.00081 0.00128 0.00049 2.21464 A62 1.96587 -0.00043 -0.00091 -0.00343 -0.00440 1.96147 A63 2.15656 0.00017 0.00027 0.00206 0.00233 2.15889 A64 1.99345 0.00055 -0.00316 -0.00358 -0.00673 1.98672 A65 2.13315 -0.00072 0.00289 0.00152 0.00441 2.13756 A66 2.09578 -0.00018 0.00093 0.00133 0.00217 2.09795 A67 2.06458 0.00023 -0.00295 -0.00412 -0.00706 2.05752 A68 2.12282 -0.00005 0.00202 0.00277 0.00480 2.12762 D1 -2.10385 0.00094 0.00606 -0.10474 -0.09871 -2.20256 D2 -0.25889 0.00018 0.00826 -0.10632 -0.09801 -0.35690 D3 1.96117 0.00186 0.00416 -0.10152 -0.09737 1.86380 D4 -2.58104 0.00022 -0.00543 0.08696 0.08152 -2.49952 D5 1.85257 -0.00085 -0.00054 0.09322 0.09269 1.94527 D6 -0.40921 -0.00084 -0.00037 0.09226 0.09190 -0.31731 D7 1.41001 -0.00010 -0.00332 0.02715 0.02386 1.43387 D8 -3.06457 -0.00033 -0.00449 0.01780 0.01330 -3.05127 D9 -0.78508 -0.00102 -0.00332 0.01641 0.01308 -0.77200 D10 -2.95130 0.00186 0.01264 0.07412 0.08683 -2.86446 D11 1.45539 0.00175 0.01959 0.08597 0.10556 1.56094 D12 -0.76026 0.00158 0.01912 0.08538 0.10444 -0.65582 D13 -0.69067 0.00001 -0.00120 0.02249 0.02138 -0.66929 D14 1.18135 -0.00077 0.00045 0.02512 0.02556 1.20691 D15 -2.87849 0.00099 0.00267 0.03382 0.03641 -2.84208 D16 -2.00129 0.00033 0.00904 0.13896 0.14798 -1.85332 D17 2.44969 0.00149 0.00516 0.14099 0.14618 2.59586 D18 0.21890 -0.00020 0.00148 0.12547 0.12694 0.34584 D19 2.83170 -0.00022 0.00302 -0.03663 -0.03361 2.79809 D20 0.73777 -0.00016 -0.00164 -0.04046 -0.04211 0.69566 D21 -1.36551 0.00022 0.00169 -0.03556 -0.03387 -1.39938 D22 2.79989 0.00223 0.06549 0.41818 0.48394 -2.99936 D23 -1.54139 0.00233 0.06083 0.40553 0.46608 -1.07531 D24 0.66546 0.00208 0.06789 0.42200 0.48989 1.15535 D25 -2.90240 0.00103 0.04176 -0.04176 -0.00078 -2.90318 D26 1.38227 0.00130 0.04266 -0.02930 0.01395 1.39622 D27 -0.78573 0.00090 0.04682 -0.03971 0.00731 -0.77843 D28 -2.46808 0.00012 -0.02461 -0.02296 -0.04723 -2.51531 D29 -0.22667 -0.00054 -0.02709 -0.03094 -0.05748 -0.28415 D30 1.80327 -0.00054 -0.02740 -0.03106 -0.05827 1.74500 D31 2.65851 -0.00027 0.03795 0.05552 0.09360 2.75211 D32 0.53192 0.00049 0.03360 0.05521 0.08832 0.62025 D33 -1.51216 0.00005 0.03605 0.05673 0.09298 -1.41918 D34 1.21028 0.00010 -0.01060 -0.00289 -0.01371 1.19657 D35 -0.94051 0.00025 -0.00774 0.00870 0.00112 -0.93939 D36 -3.00659 0.00051 -0.00719 0.00791 0.00079 -3.00580 D37 -1.74918 -0.00022 -0.02300 -0.02820 -0.05142 -1.80060 D38 2.38322 -0.00006 -0.02014 -0.01660 -0.03659 2.34663 D39 0.31714 0.00020 -0.01958 -0.01740 -0.03692 0.28022 D40 0.14977 -0.00100 -0.00057 -0.00850 -0.00898 0.14079 D41 -3.04643 0.00054 -0.01061 -0.00462 -0.01512 -3.06155 D42 3.10688 -0.00072 0.01229 0.01722 0.02950 3.13638 D43 -0.08932 0.00082 0.00225 0.02111 0.02336 -0.06597 D44 3.03235 -0.00013 0.00866 0.01070 0.01946 3.05181 D45 -0.11646 -0.00015 0.00952 0.01065 0.02027 -0.09619 D46 0.07531 -0.00034 -0.00352 -0.01476 -0.01834 0.05697 D47 -3.07350 -0.00036 -0.00265 -0.01481 -0.01754 -3.09104 D48 3.14085 0.00070 -0.00634 -0.00519 -0.01152 3.12934 D49 0.05327 -0.00072 0.00361 -0.00884 -0.00517 0.04810 D50 -0.01061 0.00064 -0.01797 -0.02270 -0.04060 -0.05120 D51 -3.09819 -0.00079 -0.00801 -0.02635 -0.03425 -3.13245 D52 -3.14109 0.00020 -0.00585 -0.00549 -0.01132 3.13077 D53 0.00275 0.00009 -0.00750 -0.00971 -0.01717 -0.01442 D54 0.01046 0.00026 0.00586 0.01219 0.01812 0.02858 D55 -3.12889 0.00015 0.00422 0.00797 0.01228 -3.11661 D56 1.24898 0.00032 -0.00381 0.00732 0.00401 1.25299 D57 -2.99450 0.00006 -0.00955 -0.00780 -0.01785 -3.01235 D58 -0.87064 0.00014 -0.00181 0.00618 0.00439 -0.86625 D59 -2.94064 -0.00003 -0.00185 0.00551 0.00414 -2.93650 D60 -0.90094 -0.00030 -0.00759 -0.00960 -0.01771 -0.91866 D61 1.22292 -0.00022 0.00015 0.00438 0.00453 1.22744 D62 -0.82707 0.00007 -0.00306 0.00796 0.00539 -0.82168 D63 1.21263 -0.00019 -0.00880 -0.00716 -0.01646 1.19617 D64 -2.94670 -0.00012 -0.00106 0.00682 0.00578 -2.94092 D65 1.88297 0.00051 0.00521 -0.01658 -0.01136 1.87161 D66 -0.16405 0.00025 0.00899 -0.00597 0.00306 -0.16099 D67 -2.27539 0.00090 0.00279 -0.01968 -0.01685 -2.29224 D68 -2.22898 -0.00090 0.00558 -0.02365 -0.01802 -2.24700 D69 2.00718 -0.00116 0.00936 -0.01305 -0.00359 2.00359 D70 -0.10415 -0.00051 0.00316 -0.02676 -0.02351 -0.12766 D71 -0.18142 -0.00024 0.00476 -0.02149 -0.01662 -0.19804 D72 -2.22844 -0.00050 0.00854 -0.01088 -0.00219 -2.23063 D73 1.94341 0.00015 0.00234 -0.02459 -0.02210 1.92130 D74 -2.74674 0.00000 -0.02157 -0.04448 -0.06566 -2.81240 D75 -0.60433 -0.00069 -0.02602 -0.05482 -0.08040 -0.68474 D76 1.38791 0.00031 -0.03099 -0.05265 -0.08340 1.30451 D77 1.44988 0.00004 -0.01616 -0.03343 -0.04941 1.40047 D78 -2.69090 -0.00066 -0.02061 -0.04377 -0.06416 -2.75506 D79 -0.69866 0.00034 -0.02557 -0.04160 -0.06715 -0.76581 D80 -0.68332 0.00010 -0.02389 -0.04661 -0.07060 -0.75392 D81 1.45909 -0.00059 -0.02833 -0.05695 -0.08535 1.37374 D82 -2.83186 0.00041 -0.03330 -0.05478 -0.08834 -2.92020 D83 0.55535 0.00030 0.02699 0.06453 0.09157 0.64692 D84 -1.51342 0.00040 0.01860 0.06410 0.08257 -1.43085 D85 2.76181 0.00010 0.02564 0.07282 0.09873 2.86054 D86 2.52446 0.00014 0.01869 0.03779 0.05637 2.58083 D87 0.45568 0.00024 0.01030 0.03737 0.04737 0.50306 D88 -1.55227 -0.00007 0.01734 0.04609 0.06353 -1.48873 D89 -1.64516 -0.00004 0.02210 0.04910 0.07113 -1.57403 D90 2.56926 0.00006 0.01371 0.04867 0.06213 2.63139 D91 0.56131 -0.00025 0.02075 0.05739 0.07829 0.63960 D92 3.11941 0.00035 0.00378 0.01204 0.01585 3.13526 D93 -0.02461 0.00011 0.00011 0.00387 0.00404 -0.02057 D94 -0.02460 0.00047 0.00556 0.01658 0.02213 -0.00246 D95 3.11456 0.00023 0.00189 0.00841 0.01033 3.12488 D96 -0.01326 -0.00032 -0.00069 -0.00553 -0.00625 -0.01951 D97 3.13085 -0.00007 0.00308 0.00293 0.00606 3.13691 D98 3.13611 -0.00030 -0.00159 -0.00546 -0.00708 3.12903 D99 -0.00297 -0.00006 0.00219 0.00300 0.00524 0.00227 Item Value Threshold Converged? Maximum Force 0.008099 0.002500 NO RMS Force 0.001208 0.001667 YES Maximum Displacement 0.987386 0.010000 NO RMS Displacement 0.144769 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.915009 0.000000 3 O 1.638701 1.630028 0.000000 4 O 1.588825 3.850128 2.463945 0.000000 5 O 1.605660 3.003718 2.530653 2.500569 0.000000 6 O 4.068702 1.586673 2.482847 4.848097 4.515639 7 O 3.615155 1.603269 2.551238 4.022947 3.329676 8 O 6.755849 8.504802 7.126817 5.266103 7.701488 9 O 5.484748 7.801914 6.205740 4.346920 6.680030 10 O 4.479874 6.395548 5.169840 2.911235 4.953302 11 O 1.472437 3.862449 2.625635 2.623467 2.616113 12 O 3.313149 1.476427 2.607357 4.602453 2.961365 13 O 6.598760 9.024288 7.744984 5.283251 6.858394 14 O 9.759662 11.493507 10.672960 8.480545 9.412754 15 N 6.729944 8.576384 7.468196 5.207603 6.949295 16 N 7.990171 10.046965 9.011599 6.659356 7.893886 17 C 2.651210 5.246859 3.765934 1.448458 3.566327 18 C 5.853652 7.680208 6.458226 4.272733 6.360691 19 C 3.888003 6.066997 4.616353 2.396908 4.783031 20 C 6.264539 8.339746 6.933924 4.753252 7.054161 21 C 5.149321 7.512686 5.996676 3.791792 6.081213 22 C 6.952376 9.108017 7.951339 5.549610 7.076479 23 C 8.773773 10.533288 9.644848 7.425815 8.553524 24 C 7.535917 9.029431 8.104476 6.035715 7.592837 25 C 8.487885 9.964898 9.134325 7.061999 8.348557 26 H 2.135182 3.007152 2.864673 3.364255 0.979582 27 H 4.158980 2.170839 2.523552 4.660913 4.837167 28 H 3.810451 2.150634 3.105243 4.260808 3.095580 29 H 7.122588 8.951957 7.503762 5.722492 8.198205 30 H 6.280544 8.702565 7.094662 5.196340 7.440343 31 H 8.362017 10.565839 9.512248 7.129846 8.213885 32 H 2.784600 5.482045 3.904766 2.087115 3.980949 33 H 3.060117 5.764843 4.419490 2.079001 3.544297 34 H 6.276280 7.742753 6.619076 4.695522 6.807651 35 H 3.977342 5.767233 4.321925 2.566038 5.059456 36 H 7.160145 9.355041 7.942093 5.678079 7.878136 37 H 5.308473 7.895114 6.399404 4.061505 6.071844 38 H 7.534376 8.746242 7.885448 6.021688 7.667454 39 H 9.225653 10.464063 9.755178 7.825496 9.009227 6 7 8 9 10 6 O 0.000000 7 O 2.493923 0.000000 8 O 8.882599 8.276073 0.000000 9 O 8.280983 8.071477 2.778890 0.000000 10 O 7.246145 6.012247 3.183499 3.573725 0.000000 11 O 4.808593 4.897622 7.265273 5.456010 5.319300 12 O 2.613917 2.607759 9.626423 8.662857 7.299293 13 O 10.052541 8.755742 4.296169 4.292570 3.090543 14 O 12.624416 10.654240 7.416566 8.574230 6.088786 15 N 9.456474 7.968049 3.513115 4.818205 2.356393 16 N 11.145870 9.444767 5.575268 6.364296 4.215748 17 C 6.171748 5.466444 4.482667 3.165932 2.397593 18 C 8.413715 7.211126 2.340520 3.660640 1.410309 19 C 6.792798 6.033651 3.005474 2.418261 1.434941 20 C 8.957300 8.123812 1.412953 2.488055 2.389172 21 C 8.189107 7.558622 2.449267 1.407641 2.336321 22 C 10.127560 8.626921 4.334216 4.995528 3.005006 23 C 11.607039 9.734095 6.231723 7.440514 4.920744 24 C 9.879272 8.193899 4.343296 6.062161 3.298660 25 C 10.909264 9.049434 5.600255 7.223630 4.448350 26 H 4.521405 3.601951 8.611461 7.432602 5.915297 27 H 0.973889 2.775479 8.202905 7.747473 6.839531 28 H 3.306039 0.975077 8.696412 8.481621 6.167276 29 H 9.251620 8.866766 0.968660 2.482408 3.934846 30 H 9.201049 9.003356 3.191241 0.970789 4.276339 31 H 11.732432 10.047470 6.280728 6.749824 4.900521 32 H 6.281435 5.983532 4.816290 2.884079 3.342661 33 H 6.873626 5.905215 4.994072 3.720079 2.553216 34 H 8.327479 7.143652 2.253406 4.221853 2.068627 35 H 6.256991 5.751655 2.830362 2.552714 2.092979 36 H 10.023735 9.131519 2.089727 3.039812 3.224707 37 H 8.729435 7.969409 3.354923 2.091027 2.684806 38 H 9.459696 7.832253 4.153404 6.174081 3.397985 39 H 11.369106 9.419522 6.363059 8.174492 5.300429 11 12 13 14 15 11 O 0.000000 12 O 3.940421 0.000000 13 O 7.000690 9.643198 0.000000 14 O 10.577267 12.081165 4.572095 0.000000 15 N 7.531835 9.442387 2.314733 4.068252 0.000000 16 N 8.659342 10.664862 2.286290 2.287287 2.343339 17 C 3.062414 5.910214 4.181347 7.936248 4.551647 18 C 6.623898 8.656863 2.807886 5.525987 1.461487 19 C 4.443868 6.968210 3.629486 7.333994 3.526894 20 C 6.734948 9.309734 2.902915 6.436273 2.570062 21 C 5.394029 8.357333 3.042438 7.232525 3.491055 22 C 7.575008 9.801782 1.216319 3.600427 1.411143 23 C 9.603865 11.198838 3.620216 1.217097 2.853843 24 C 8.502927 9.941005 3.557380 3.578230 1.387586 25 C 9.459834 10.778122 4.073417 2.399177 2.410480 26 H 2.736486 2.490467 7.705609 10.246692 7.904008 27 H 4.938589 3.434269 9.739540 12.377249 9.034999 28 H 5.106323 2.647839 8.724089 10.360478 7.996862 29 H 7.461251 10.057117 4.769736 8.157036 4.338891 30 H 6.120822 9.504425 4.343717 8.712753 5.173156 31 H 8.909475 11.075696 2.472730 2.485707 3.252375 32 H 2.665949 6.067067 4.775871 8.831486 5.411168 33 H 3.407957 6.237426 3.621896 7.310387 4.349695 34 H 7.165889 8.847239 3.847424 5.917532 2.044443 35 H 4.590516 6.834262 4.610138 8.107459 4.153431 36 H 7.546259 10.267859 2.589813 6.054177 2.658786 37 H 5.436603 8.582124 2.348919 6.827348 3.516587 38 H 8.590430 9.773648 4.391072 4.517727 2.080434 39 H 10.283397 11.302033 5.158380 2.700463 3.397288 16 17 18 19 20 16 N 0.000000 17 C 5.896904 0.000000 18 C 3.695834 3.612156 0.000000 19 C 5.286369 1.509006 2.320862 0.000000 20 C 4.406970 3.753176 1.558116 2.380774 0.000000 21 C 5.034017 2.554540 2.429602 1.532719 1.547218 22 C 1.386400 4.681567 2.476863 3.959277 3.088139 23 C 1.412119 6.863302 4.311245 6.172266 5.263191 24 C 2.681032 5.632527 2.463176 4.615823 3.721264 25 C 2.388486 6.668058 3.723704 5.795339 4.889441 26 H 8.757944 4.376550 7.324336 5.671972 7.967614 27 H 10.862859 5.915629 7.914042 6.349221 8.400297 28 H 9.268459 5.673052 7.396909 6.330153 8.408287 29 H 6.245969 4.837550 3.208475 3.466389 1.958390 30 H 6.480757 3.916875 4.187704 3.251680 2.823379 31 H 1.017589 6.281553 4.498598 5.836125 5.024819 32 H 6.705901 1.093531 4.398119 2.150090 4.189498 33 H 5.284500 1.093914 3.739385 2.144471 4.000667 34 H 4.386112 4.286808 1.097032 2.919668 2.152237 35 H 6.151391 2.149067 2.766820 1.099918 2.752712 36 H 4.032457 4.564504 2.227345 3.334199 1.099132 37 H 4.554848 2.677743 2.856092 2.149759 2.159941 38 H 3.765392 5.789379 2.566956 4.667539 3.870613 39 H 3.378833 7.562775 4.591306 6.679311 5.803958 21 22 23 24 25 21 C 0.000000 22 C 3.653241 0.000000 23 C 6.092709 2.527261 0.000000 24 C 4.777162 2.432370 2.435392 0.000000 25 C 5.900486 2.857306 1.462237 1.346239 0.000000 26 H 6.922485 7.973115 9.430322 8.552209 9.273332 27 H 7.712530 9.793686 11.315401 9.452178 10.546347 28 H 7.848492 8.562002 9.516933 8.176055 8.913071 29 H 2.636118 4.989629 6.995639 5.241064 6.458660 30 H 1.951137 5.167582 7.629224 6.460792 7.543012 31 H 5.471964 2.034052 2.072420 3.698397 3.312781 32 H 2.759047 5.453573 7.764796 6.571466 7.627181 33 H 2.874826 4.190503 6.319709 5.458673 6.329488 34 H 3.204575 3.340609 4.712290 2.460007 3.805370 35 H 2.158627 4.829247 6.915484 5.075644 6.347217 36 H 2.220702 2.841787 4.956788 3.810666 4.787146 37 H 1.095989 3.245302 5.769182 4.891003 5.840522 38 H 4.994325 3.371051 3.444582 1.087739 2.137284 39 H 6.873895 3.942217 2.190835 2.129259 1.085071 26 27 28 29 30 26 H 0.000000 27 H 5.012856 0.000000 28 H 3.303648 3.709005 0.000000 29 H 9.067478 8.549943 9.334736 0.000000 30 H 8.165875 8.681629 9.385449 2.714951 0.000000 31 H 9.021658 11.499114 9.823663 6.864642 6.764162 32 H 4.631794 6.026398 6.266076 4.962812 3.563477 33 H 4.333350 6.723514 5.937347 5.396686 4.299001 34 H 7.781026 7.748389 7.401950 3.220369 4.812855 35 H 5.923624 5.691550 6.203676 3.239242 3.501523 36 H 8.779947 9.485298 9.363144 2.390692 3.029990 37 H 6.874786 8.350911 8.145862 3.529128 2.267156 38 H 8.637875 8.968442 7.897926 5.097278 6.670595 39 H 9.924184 11.003580 9.260002 7.243924 8.526108 31 32 33 34 35 31 H 0.000000 32 H 7.010925 0.000000 33 H 5.545189 1.788745 0.000000 34 H 5.287199 5.068797 4.582755 0.000000 35 H 6.783135 2.556636 3.050229 2.978013 0.000000 36 H 4.546971 4.946972 4.623952 2.858106 3.822844 37 H 4.815016 2.870584 2.580255 3.833553 3.047967 38 H 4.782125 6.728695 5.803770 2.091367 4.895310 39 H 4.224136 8.552643 7.264121 4.475573 7.138750 36 37 38 39 36 H 0.000000 37 H 2.410783 0.000000 38 H 4.158043 5.327485 0.000000 39 H 5.736462 6.880270 2.503709 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.957571 0.234134 -1.053939 2 15 0 -5.012470 -0.970013 0.626745 3 8 0 -3.902087 0.172972 0.283779 4 8 0 -1.530649 0.341428 -0.363471 5 8 0 -2.994115 -1.284011 -1.575520 6 8 0 -5.840551 -0.253999 1.775282 7 8 0 -4.189565 -2.090225 1.425756 8 8 0 2.532532 2.701513 2.014007 9 8 0 1.141690 3.762916 -0.144977 10 8 0 1.264872 0.240011 0.442792 11 8 0 -3.329639 1.270029 -2.031978 12 8 0 -5.767013 -1.447818 -0.548928 13 8 0 3.615946 0.544485 -1.539936 14 8 0 6.193696 -3.141150 -0.718139 15 7 0 3.541362 -0.349340 0.593958 16 7 0 4.883856 -1.300278 -1.074773 17 6 0 -0.475033 1.156249 -0.928954 18 6 0 2.499522 0.575251 1.036277 19 6 0 0.534720 1.441440 0.155556 20 6 0 2.745005 2.088668 0.758732 21 6 0 1.622708 2.443826 -0.245358 22 6 0 3.966675 -0.312304 -0.751055 23 6 0 5.392521 -2.342513 -0.269114 24 6 0 3.971429 -1.356897 1.445584 25 6 0 4.850881 -2.311673 1.088756 26 1 0 -3.813745 -1.422587 -2.093770 27 1 0 -5.292218 0.268156 2.387773 28 1 0 -4.041611 -2.874175 0.865125 29 1 0 2.539548 3.663887 1.904056 30 1 0 1.758404 4.357300 -0.601928 31 1 0 5.206648 -1.281541 -2.039626 32 1 0 -0.897283 2.089639 -1.311445 33 1 0 0.000366 0.604468 -1.745154 34 1 0 2.449530 0.452385 2.125260 35 1 0 0.022895 1.808610 1.057244 36 1 0 3.751816 2.291383 0.367161 37 1 0 1.970749 2.196585 -1.254779 38 1 0 3.536847 -1.305908 2.441433 39 1 0 5.170654 -3.084181 1.780388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3127263 0.0794538 0.0723898 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2756.0620893357 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44137636 A.U. after 14 cycles Convg = 0.7662D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007645828 RMS 0.001714435 Step number 16 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00237 0.00336 0.00520 0.00898 Eigenvalues --- 0.01376 0.02048 0.02373 0.02463 0.02596 Eigenvalues --- 0.02657 0.02669 0.02693 0.02791 0.02808 Eigenvalues --- 0.02866 0.03158 0.03621 0.04101 0.04338 Eigenvalues --- 0.05083 0.05112 0.05234 0.05342 0.05419 Eigenvalues --- 0.05438 0.05522 0.05544 0.05747 0.05866 Eigenvalues --- 0.06057 0.06336 0.06489 0.07053 0.08101 Eigenvalues --- 0.08564 0.10274 0.11607 0.13183 0.13763 Eigenvalues --- 0.13817 0.14292 0.14543 0.14899 0.15097 Eigenvalues --- 0.15732 0.15978 0.15997 0.16004 0.16042 Eigenvalues --- 0.16129 0.16268 0.16411 0.16965 0.17600 Eigenvalues --- 0.18422 0.19728 0.20611 0.21532 0.21876 Eigenvalues --- 0.21968 0.22118 0.22408 0.23336 0.23682 Eigenvalues --- 0.24581 0.24787 0.25037 0.25505 0.26216 Eigenvalues --- 0.26503 0.27117 0.28082 0.28285 0.33607 Eigenvalues --- 0.33903 0.34201 0.34299 0.34411 0.34945 Eigenvalues --- 0.36957 0.38750 0.39072 0.42466 0.43352 Eigenvalues --- 0.45673 0.48543 0.49410 0.50259 0.51252 Eigenvalues --- 0.51454 0.52418 0.53371 0.56645 0.57278 Eigenvalues --- 0.61033 0.61355 0.65527 0.66742 0.77069 Eigenvalues --- 0.77189 0.84708 0.92327 0.93856 0.94475 Eigenvalues --- 0.95736 0.97197 0.98395 0.99871 1.00566 Eigenvalues --- 1.044391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.772 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.79782 -0.79782 Cosine: 0.772 > 0.500 Length: 1.294 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.09556557 RMS(Int)= 0.03806011 Iteration 2 RMS(Cart)= 0.02499726 RMS(Int)= 0.01401493 Iteration 3 RMS(Cart)= 0.01400113 RMS(Int)= 0.00084291 Iteration 4 RMS(Cart)= 0.00080770 RMS(Int)= 0.00022742 Iteration 5 RMS(Cart)= 0.00000159 RMS(Int)= 0.00022742 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022742 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09670 0.00132 0.00044 0.00325 0.00369 3.10038 R2 3.00244 0.00073 0.00217 0.00675 0.00891 3.01136 R3 3.03426 0.00765 0.00116 0.00896 0.01012 3.04438 R4 2.78250 0.00102 0.00043 0.00144 0.00187 2.78437 R5 3.08031 0.00216 -0.00009 0.00375 0.00366 3.08396 R6 2.99838 0.00667 -0.00229 0.00535 0.00306 3.00144 R7 3.02974 0.00632 0.00063 0.00815 0.00878 3.03852 R8 2.79004 -0.00179 0.00191 0.00113 0.00303 2.79308 R9 2.73719 0.00010 -0.00126 0.00029 -0.00097 2.73622 R10 1.85114 -0.00258 0.00485 0.00511 0.00995 1.86109 R11 1.84038 -0.00209 0.00335 0.00403 0.00738 1.84776 R12 1.84263 -0.00310 0.00404 0.00439 0.00843 1.85105 R13 2.67009 0.00400 -0.00262 0.00102 -0.00160 2.66849 R14 1.83050 0.00160 0.00120 0.00460 0.00579 1.83630 R15 2.66006 0.00567 -0.00300 0.00447 0.00147 2.66152 R16 1.83453 -0.00128 0.00067 -0.00009 0.00058 1.83511 R17 2.66510 0.00422 -0.00205 0.00415 0.00233 2.66743 R18 2.71165 -0.00063 0.00252 0.00254 0.00479 2.71643 R19 2.29851 0.00543 -0.00383 -0.00152 -0.00535 2.29315 R20 2.29998 0.00162 -0.00123 -0.00082 -0.00205 2.29793 R21 2.76181 0.00100 -0.00390 -0.00267 -0.00657 2.75524 R22 2.66667 -0.00485 0.00644 0.00378 0.01026 2.67693 R23 2.62216 -0.00205 0.00238 0.00128 0.00367 2.62583 R24 2.61992 -0.00385 0.00511 0.00373 0.00885 2.62877 R25 2.66852 0.00003 0.00133 0.00346 0.00478 2.67329 R26 1.92296 -0.00273 0.00292 0.00218 0.00510 1.92807 R27 2.85161 0.00059 -0.00139 -0.00055 -0.00194 2.84967 R28 2.06647 0.00003 0.00043 0.00081 0.00124 2.06772 R29 2.06720 0.00033 -0.00038 0.00003 -0.00035 2.06685 R30 2.94441 -0.00300 0.00238 -0.00123 0.00155 2.94596 R31 2.07309 -0.00091 0.00061 -0.00092 -0.00030 2.07279 R32 2.89642 -0.00006 -0.00067 0.00280 0.00181 2.89823 R33 2.07854 -0.00059 0.00007 -0.00105 -0.00098 2.07757 R34 2.92382 -0.00061 -0.00568 -0.01313 -0.01886 2.90496 R35 2.07706 -0.00182 0.00267 0.00139 0.00406 2.08112 R36 2.07112 -0.00074 0.00148 -0.00001 0.00147 2.07259 R37 2.76323 -0.00400 0.00618 0.00508 0.01123 2.77446 R38 2.54402 0.00147 -0.00160 -0.00035 -0.00196 2.54206 R39 2.05553 -0.00221 0.00324 0.00272 0.00596 2.06148 R40 2.05049 -0.00237 0.00309 0.00231 0.00540 2.05588 A1 1.73697 0.00108 -0.00372 0.00019 -0.00354 1.73343 A2 1.78930 0.00193 -0.00401 -0.00083 -0.00484 1.78445 A3 2.00738 -0.00194 0.00625 -0.00029 0.00596 2.01334 A4 1.79821 -0.00200 0.00221 -0.00519 -0.00300 1.79521 A5 2.05792 -0.00027 -0.00118 -0.00104 -0.00222 2.05571 A6 2.03047 0.00139 -0.00054 0.00608 0.00554 2.03602 A7 1.76338 -0.00117 0.00245 0.00090 0.00337 1.76674 A8 1.81847 -0.00127 0.00330 -0.00375 -0.00043 1.81804 A9 1.99053 0.00200 -0.01099 -0.00522 -0.01620 1.97433 A10 1.79510 0.00240 -0.00904 -0.00474 -0.01377 1.78133 A11 2.04399 -0.00167 0.00970 0.00454 0.01429 2.05827 A12 2.01866 -0.00036 0.00405 0.00689 0.01095 2.02961 A13 2.20255 -0.00443 0.00703 0.00855 0.01558 2.21814 A14 2.12099 -0.00510 0.00934 -0.00036 0.00899 2.12998 A15 1.90144 0.00288 -0.01276 -0.00307 -0.01583 1.88561 A16 1.98597 0.00015 0.00021 -0.00280 -0.00259 1.98339 A17 1.93167 0.00062 0.00337 0.00451 0.00788 1.93955 A18 1.90603 -0.00497 0.00043 -0.02224 -0.02181 1.88421 A19 1.89980 -0.00182 0.00063 -0.00575 -0.00512 1.89468 A20 1.90781 -0.00136 -0.00576 -0.00474 -0.01200 1.89581 A21 2.07912 0.00154 -0.00111 0.00089 -0.00057 2.07856 A22 2.08813 -0.00138 0.00244 0.00115 0.00325 2.09138 A23 2.10671 -0.00014 0.00099 0.00120 0.00185 2.10856 A24 2.25369 -0.00055 0.00292 0.00258 0.00533 2.25902 A25 2.00218 0.00039 -0.00279 -0.00263 -0.00550 1.99667 A26 2.02672 0.00017 -0.00036 -0.00030 -0.00076 2.02596 A27 1.88957 0.00117 -0.00300 -0.00069 -0.00368 1.88589 A28 1.91273 -0.00018 -0.00082 -0.00146 -0.00227 1.91046 A29 1.90102 -0.00040 0.00044 0.00102 0.00147 1.90249 A30 1.92671 -0.00101 0.00487 0.00100 0.00586 1.93258 A31 1.91852 0.00012 0.00115 0.00308 0.00422 1.92274 A32 1.91492 0.00031 -0.00268 -0.00292 -0.00563 1.90929 A33 1.92445 -0.00179 0.00175 -0.00743 -0.00569 1.91876 A34 1.86905 0.00068 -0.00478 -0.00477 -0.00993 1.85912 A35 1.92967 0.00000 0.00392 0.00500 0.00907 1.93873 A36 2.03562 0.00145 -0.00170 0.00200 0.00050 2.03612 A37 1.83595 0.00067 0.00114 0.00661 0.00768 1.84363 A38 1.86794 -0.00103 0.00024 -0.00056 -0.00033 1.86761 A39 1.90299 0.00146 -0.00454 -0.00109 -0.00490 1.89808 A40 1.81186 -0.00029 -0.00907 -0.00884 -0.01890 1.79296 A41 1.93069 -0.00037 0.00150 -0.00144 0.00018 1.93087 A42 1.99391 -0.00167 0.00831 0.00505 0.01375 2.00766 A43 1.91865 0.00020 0.00139 0.00192 0.00290 1.92155 A44 1.90332 0.00065 0.00196 0.00371 0.00553 1.90885 A45 1.81249 0.00227 -0.01240 0.00896 -0.00341 1.80908 A46 1.94755 -0.00176 -0.00093 -0.02394 -0.02493 1.92262 A47 1.95438 0.00002 0.00337 0.00292 0.00620 1.96058 A48 1.79700 -0.00022 -0.00060 0.00147 0.00014 1.79714 A49 1.96808 0.00023 0.00286 0.00733 0.01031 1.97839 A50 1.97241 -0.00035 0.00609 0.00342 0.00969 1.98211 A51 1.93011 0.00002 0.00936 0.01433 0.02384 1.95395 A52 2.00061 -0.00147 -0.00572 -0.02360 -0.02856 1.97204 A53 1.96665 -0.00015 0.00345 0.00194 0.00507 1.97172 A54 1.76708 0.00096 -0.00722 -0.00388 -0.01219 1.75489 A55 1.89525 -0.00016 -0.00432 0.00172 -0.00244 1.89282 A56 1.89186 0.00096 0.00334 0.00991 0.01336 1.90522 A57 2.15288 -0.00046 0.00008 -0.00131 -0.00127 2.15161 A58 2.14278 -0.00086 0.00309 0.00438 0.00745 2.15023 A59 1.98585 0.00142 -0.00331 -0.00220 -0.00554 1.98031 A60 2.10707 -0.00056 0.00166 0.00067 0.00237 2.10944 A61 2.21464 0.00028 0.00021 0.00148 0.00173 2.21637 A62 1.96147 0.00028 -0.00187 -0.00214 -0.00411 1.95736 A63 2.15889 -0.00013 0.00099 0.00158 0.00252 2.16140 A64 1.98672 0.00131 -0.00286 0.00031 -0.00252 1.98419 A65 2.13756 -0.00119 0.00187 -0.00189 0.00001 2.13758 A66 2.09795 -0.00084 0.00092 0.00026 0.00106 2.09901 A67 2.05752 0.00107 -0.00300 -0.00108 -0.00406 2.05346 A68 2.12762 -0.00023 0.00204 0.00075 0.00281 2.13043 D1 -2.20256 0.00108 -0.04195 0.00786 -0.03411 -2.23668 D2 -0.35690 -0.00026 -0.04165 0.00226 -0.03936 -0.39627 D3 1.86380 0.00173 -0.04138 0.00919 -0.03218 1.83162 D4 -2.49952 0.00057 0.03464 -0.00294 0.03170 -2.46783 D5 1.94527 -0.00130 0.03939 -0.00089 0.03850 1.98376 D6 -0.31731 -0.00122 0.03905 -0.00377 0.03528 -0.28203 D7 1.43387 -0.00113 0.01014 -0.01379 -0.00366 1.43021 D8 -3.05127 0.00002 0.00565 -0.01529 -0.00964 -3.06091 D9 -0.77200 -0.00103 0.00556 -0.01667 -0.01111 -0.78312 D10 -2.86446 0.00264 0.03690 0.05515 0.09208 -2.77238 D11 1.56094 0.00081 0.04485 0.06097 0.10583 1.66677 D12 -0.65582 0.00091 0.04438 0.05840 0.10274 -0.55308 D13 -0.66929 0.00067 0.00908 0.00723 0.01634 -0.65295 D14 1.20691 -0.00037 0.01086 0.00220 0.01307 1.21998 D15 -2.84208 -0.00001 0.01547 0.01049 0.02594 -2.81614 D16 -1.85332 -0.00010 0.06288 0.03820 0.10109 -1.75222 D17 2.59586 0.00077 0.06212 0.03991 0.10203 2.69789 D18 0.34584 0.00126 0.05394 0.03310 0.08703 0.43287 D19 2.79809 -0.00052 -0.01428 -0.00886 -0.02313 2.77496 D20 0.69566 0.00010 -0.01789 -0.00879 -0.02669 0.66897 D21 -1.39938 0.00008 -0.01439 -0.00497 -0.01936 -1.41874 D22 -2.99936 0.00273 0.20564 0.31321 0.51903 -2.48032 D23 -1.07531 0.00291 0.19806 0.30972 0.50758 -0.56773 D24 1.15535 0.00101 0.20817 0.29714 0.50533 1.66069 D25 -2.90318 0.00171 -0.00033 0.13099 0.12993 -2.77325 D26 1.39622 0.00140 0.00593 0.14076 0.14729 1.54350 D27 -0.77843 0.00141 0.00311 0.14494 0.14816 -0.63027 D28 -2.51531 -0.00113 -0.02007 -0.00613 -0.02605 -2.54136 D29 -0.28415 -0.00003 -0.02443 -0.01200 -0.03609 -0.32024 D30 1.74500 -0.00088 -0.02476 -0.01275 -0.03742 1.70758 D31 2.75211 -0.00167 0.03977 0.02234 0.06212 2.81423 D32 0.62025 -0.00029 0.03753 0.02193 0.05896 0.67921 D33 -1.41918 -0.00072 0.03951 0.02311 0.06267 -1.35651 D34 1.19657 0.00061 -0.00582 0.01242 0.00646 1.20303 D35 -0.93939 0.00008 0.00048 0.02350 0.02409 -0.91530 D36 -3.00580 0.00007 0.00034 0.01830 0.01868 -2.98712 D37 -1.80060 0.00055 -0.02185 -0.01291 -0.03491 -1.83551 D38 2.34663 0.00003 -0.01555 -0.00183 -0.01728 2.32935 D39 0.28022 0.00001 -0.01569 -0.00703 -0.02270 0.25752 D40 0.14079 -0.00101 -0.00382 -0.01629 -0.02003 0.12076 D41 -3.06155 0.00076 -0.00643 -0.00034 -0.00676 -3.06831 D42 3.13638 -0.00105 0.01254 0.00931 0.02188 -3.12492 D43 -0.06597 0.00072 0.00993 0.02526 0.03516 -0.03081 D44 3.05181 -0.00015 0.00827 0.00818 0.01650 3.06831 D45 -0.09619 -0.00015 0.00861 0.00919 0.01784 -0.07835 D46 0.05697 -0.00035 -0.00779 -0.01753 -0.02540 0.03157 D47 -3.09104 -0.00034 -0.00745 -0.01652 -0.02406 -3.11509 D48 3.12934 0.00102 -0.00489 0.00159 -0.00326 3.12607 D49 0.04810 -0.00075 -0.00220 -0.01404 -0.01618 0.03192 D50 -0.05120 0.00126 -0.01725 -0.00973 -0.02690 -0.07810 D51 -3.13245 -0.00051 -0.01456 -0.02536 -0.03981 3.11093 D52 3.13077 0.00020 -0.00481 -0.00649 -0.01127 3.11949 D53 -0.01442 0.00032 -0.00729 -0.00566 -0.01288 -0.02731 D54 0.02858 -0.00005 0.00770 0.00500 0.01278 0.04136 D55 -3.11661 0.00007 0.00522 0.00583 0.01116 -3.10544 D56 1.25299 0.00047 0.00170 0.01522 0.01728 1.27026 D57 -3.01235 0.00008 -0.00758 0.00647 -0.00146 -3.01381 D58 -0.86625 -0.00013 0.00187 0.01649 0.01836 -0.84790 D59 -2.93650 0.00037 0.00176 0.01360 0.01570 -2.92080 D60 -0.91866 -0.00001 -0.00753 0.00486 -0.00303 -0.92169 D61 1.22744 -0.00022 0.00192 0.01488 0.01679 1.24423 D62 -0.82168 0.00019 0.00229 0.01262 0.01527 -0.80641 D63 1.19617 -0.00020 -0.00699 0.00387 -0.00347 1.19270 D64 -2.94092 -0.00041 0.00246 0.01389 0.01635 -2.92457 D65 1.87161 -0.00120 -0.00483 -0.02722 -0.03204 1.83956 D66 -0.16099 -0.00004 0.00130 -0.00492 -0.00352 -0.16451 D67 -2.29224 0.00041 -0.00716 -0.01392 -0.02103 -2.31327 D68 -2.24700 -0.00199 -0.00766 -0.03952 -0.04717 -2.29417 D69 2.00359 -0.00084 -0.00153 -0.01722 -0.01865 1.98494 D70 -0.12766 -0.00039 -0.00999 -0.02622 -0.03615 -0.16382 D71 -0.19804 -0.00101 -0.00706 -0.03030 -0.03732 -0.23536 D72 -2.23063 0.00014 -0.00093 -0.00801 -0.00880 -2.23943 D73 1.92130 0.00059 -0.00939 -0.01701 -0.02631 1.89499 D74 -2.81240 0.00051 -0.02790 -0.00165 -0.02915 -2.84155 D75 -0.68474 -0.00065 -0.03417 -0.02466 -0.05850 -0.74324 D76 1.30451 0.00080 -0.03544 -0.01473 -0.05002 1.25449 D77 1.40047 -0.00020 -0.02100 0.00274 -0.01803 1.38243 D78 -2.75506 -0.00137 -0.02726 -0.02027 -0.04738 -2.80244 D79 -0.76581 0.00008 -0.02854 -0.01034 -0.03890 -0.80471 D80 -0.75392 0.00023 -0.03000 -0.00621 -0.03624 -0.79016 D81 1.37374 -0.00094 -0.03627 -0.02922 -0.06559 1.30815 D82 -2.92020 0.00052 -0.03754 -0.01929 -0.05711 -2.97731 D83 0.64692 -0.00150 0.03891 0.02027 0.05926 0.70618 D84 -1.43085 -0.00141 0.03509 0.01689 0.05176 -1.37909 D85 2.86054 -0.00202 0.04196 0.01310 0.05522 2.91577 D86 2.58083 0.00029 0.02395 0.02180 0.04579 2.62662 D87 0.50306 0.00038 0.02013 0.01843 0.03829 0.54134 D88 -1.48873 -0.00023 0.02700 0.01464 0.04175 -1.44698 D89 -1.57403 0.00024 0.03023 0.03346 0.06373 -1.51029 D90 2.63139 0.00032 0.02640 0.03008 0.05623 2.68762 D91 0.63960 -0.00028 0.03327 0.02629 0.05970 0.69930 D92 3.13526 0.00035 0.00674 0.01592 0.02270 -3.12522 D93 -0.02057 0.00026 0.00172 0.00997 0.01174 -0.00883 D94 -0.00246 0.00022 0.00941 0.01503 0.02444 0.02197 D95 3.12488 0.00013 0.00439 0.00908 0.01347 3.13835 D96 -0.01951 -0.00018 -0.00266 -0.00437 -0.00708 -0.02659 D97 3.13691 -0.00010 0.00258 0.00184 0.00444 3.14135 D98 3.12903 -0.00020 -0.00301 -0.00547 -0.00853 3.12050 D99 0.00227 -0.00011 0.00222 0.00074 0.00299 0.00526 Item Value Threshold Converged? Maximum Force 0.007646 0.002500 NO RMS Force 0.001714 0.001667 NO Maximum Displacement 1.168519 0.010000 NO RMS Displacement 0.118570 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.929923 0.000000 3 O 1.640652 1.631964 0.000000 4 O 1.593543 3.873956 2.465310 0.000000 5 O 1.611017 3.031773 2.531401 2.505464 0.000000 6 O 4.065871 1.588293 2.489034 4.880171 4.535378 7 O 3.691067 1.607915 2.555991 4.102178 3.455227 8 O 6.633952 8.324502 6.938837 5.155032 7.611192 9 O 5.517676 7.810271 6.207626 4.375929 6.730649 10 O 4.489931 6.425039 5.166184 2.913626 4.975089 11 O 1.473426 3.868052 2.633088 2.626647 2.626052 12 O 3.283951 1.478032 2.596576 4.575216 2.914989 13 O 6.709711 9.141618 7.814004 5.355183 7.025306 14 O 9.876705 11.651003 10.759624 8.551723 9.588195 15 N 6.763569 8.610164 7.462147 5.221620 7.016844 16 N 8.108806 10.191016 9.094071 6.734710 8.071924 17 C 2.661575 5.264154 3.759831 1.447944 3.594449 18 C 5.850421 7.663208 6.413835 4.260677 6.380339 19 C 3.888121 6.062263 4.590397 2.392463 4.798738 20 C 6.249255 8.291058 6.866011 4.730963 7.070050 21 C 5.163986 7.510049 5.976324 3.796096 6.118162 22 C 7.048060 9.216590 8.008472 5.610974 7.224238 23 C 8.881376 10.671525 9.719333 7.493740 8.715034 24 C 7.576431 9.074541 8.106955 6.058620 7.664609 25 C 8.562562 10.059175 9.173908 7.108945 8.465160 26 H 2.132568 3.015954 2.855144 3.368432 0.984848 27 H 4.155151 2.173528 2.523530 4.699469 4.865369 28 H 3.839821 2.163402 3.071118 4.255333 3.183018 29 H 6.556815 8.299593 6.844212 5.194215 7.695715 30 H 6.256815 8.674743 7.058254 5.176680 7.433095 31 H 8.492212 10.727721 9.608224 7.209206 8.409317 32 H 2.786901 5.480439 3.890134 2.085543 4.002670 33 H 3.080689 5.807699 4.428567 2.079475 3.593242 34 H 6.229949 7.667999 6.525033 4.650019 6.777238 35 H 3.964056 5.728714 4.274887 2.555440 5.050298 36 H 7.186532 9.339727 7.904562 5.689887 7.947724 37 H 5.353164 7.928669 6.410728 4.080482 6.139113 38 H 7.540882 8.744414 7.851261 6.021139 7.693729 39 H 9.299763 10.560133 9.795955 7.873894 9.121600 6 7 8 9 10 6 O 0.000000 7 O 2.485055 0.000000 8 O 8.692977 8.112884 0.000000 9 O 8.264732 8.105278 2.729121 0.000000 10 O 7.300564 6.096686 3.156133 3.580760 0.000000 11 O 4.767366 4.959603 7.155504 5.493701 5.325058 12 O 2.628008 2.622030 9.435169 8.657747 7.276269 13 O 10.149170 8.943837 4.286580 4.233350 3.082277 14 O 12.792540 10.894053 7.443650 8.535817 6.092038 15 N 9.502925 8.056177 3.525937 4.792226 2.349848 16 N 11.286440 9.667541 5.588928 6.319281 4.216436 17 C 6.178637 5.543353 4.404175 3.191448 2.394587 18 C 8.411353 7.232711 2.337423 3.654750 1.411541 19 C 6.791389 6.070100 2.929188 2.439438 1.437475 20 C 8.899578 8.107495 1.412105 2.457226 2.382044 21 C 8.173188 7.594485 2.419350 1.408418 2.321643 22 C 10.230459 8.806647 4.337844 4.948123 3.003140 23 C 11.756013 9.948898 6.255395 7.405793 4.928641 24 C 9.950828 8.289444 4.359208 6.043825 3.312141 25 C 11.027675 9.206096 5.616254 7.196329 4.462416 26 H 4.506837 3.710430 8.516610 7.483271 5.941346 27 H 0.977794 2.769921 8.005556 7.714560 6.905923 28 H 3.326905 0.979536 8.460814 8.452371 6.147338 29 H 8.568441 8.261290 0.971726 2.166552 3.662291 30 H 9.154300 9.014767 3.262859 0.971099 4.265388 31 H 11.883138 10.294489 6.298243 6.699066 4.892583 32 H 6.251690 6.034514 4.736535 2.919650 3.342983 33 H 6.902273 6.029517 4.953053 3.736875 2.545879 34 H 8.279307 7.089402 2.254213 4.222726 2.075905 35 H 6.230087 5.724268 2.700550 2.599038 2.094918 36 H 9.984724 9.152042 2.094927 2.988412 3.232437 37 H 8.744858 8.050088 3.345181 2.095768 2.640073 38 H 9.496303 7.863063 4.166936 6.167793 3.417706 39 H 11.498958 9.573485 6.383303 8.154456 5.322675 11 12 13 14 15 11 O 0.000000 12 O 3.924128 0.000000 13 O 7.110636 9.734879 0.000000 14 O 10.690734 12.201556 4.581393 0.000000 15 N 7.567780 9.437567 2.316390 4.074836 0.000000 16 N 8.774419 10.775887 2.292649 2.290146 2.347554 17 C 3.070080 5.888377 4.249372 7.997288 4.574213 18 C 6.627104 8.604557 2.806733 5.529674 1.458013 19 C 4.446461 6.929109 3.642686 7.350005 3.524468 20 C 6.729185 9.241403 2.888051 6.436599 2.568241 21 C 5.415464 8.330900 3.009132 7.213228 3.472306 22 C 7.667452 9.877206 1.213485 3.608958 1.416570 23 C 9.707820 11.298800 3.629060 1.216012 2.861385 24 C 8.544552 9.943638 3.561150 3.582126 1.389530 25 C 9.532397 10.830424 4.079333 2.404692 2.412911 26 H 2.739317 2.429824 7.892456 10.452943 7.983553 27 H 4.886081 3.444922 9.820981 12.540811 9.084015 28 H 5.149983 2.689603 8.844049 10.523728 7.991229 29 H 6.910562 9.402228 4.766520 8.282265 4.357476 30 H 6.090160 9.451644 4.243994 8.656464 5.157882 31 H 9.036816 11.207847 2.479687 2.490543 3.257882 32 H 2.668022 6.039582 4.840475 8.891091 5.434000 33 H 3.418587 6.232669 3.728394 7.401135 4.399207 34 H 7.130617 8.739575 3.847339 5.927655 2.047147 35 H 4.590537 6.772392 4.601115 8.094749 4.119467 36 H 7.583737 10.240947 2.600083 6.066733 2.672346 37 H 5.494347 8.590225 2.302971 6.788089 3.481039 38 H 8.601743 9.728916 4.395850 4.524810 2.082959 39 H 10.355514 11.354097 5.167231 2.704776 3.403165 16 17 18 19 20 16 N 0.000000 17 C 5.963330 0.000000 18 C 3.697758 3.616161 0.000000 19 C 5.303091 1.507978 2.314010 0.000000 20 C 4.401420 3.750081 1.558935 2.361863 0.000000 21 C 5.010494 2.565775 2.422601 1.533675 1.537240 22 C 1.391083 4.738656 2.478090 3.971126 3.077686 23 C 1.414646 6.923730 4.316246 6.189969 5.262517 24 C 2.683731 5.662133 2.464138 4.622579 3.717445 25 C 2.392247 6.713690 3.724078 5.807813 4.882477 26 H 8.961583 4.405659 7.349554 5.688387 7.987366 27 H 10.994461 5.919425 7.916129 6.347887 8.334447 28 H 9.416396 5.678696 7.322692 6.282151 8.313727 29 H 6.325245 4.381301 3.112031 3.039941 1.945356 30 H 6.410764 3.884383 4.206478 3.249961 2.855094 31 H 1.020290 6.348987 4.501065 5.850640 5.023398 32 H 6.769346 1.094188 4.405193 2.153892 4.189805 33 H 5.384843 1.093731 3.764620 2.146480 4.024962 34 H 4.392623 4.267075 1.096871 2.900688 2.152586 35 H 6.140806 2.149882 2.727792 1.099401 2.701247 36 H 4.042629 4.597663 2.237005 3.335833 1.101280 37 H 4.513609 2.706023 2.835810 2.149363 2.161664 38 H 3.771186 5.803230 2.568283 4.670050 3.867776 39 H 3.384227 7.610039 4.595689 6.696224 5.800065 21 22 23 24 25 21 C 0.000000 22 C 3.624914 0.000000 23 C 6.075277 2.536969 0.000000 24 C 4.764621 2.440065 2.440468 0.000000 25 C 5.884209 2.866171 1.468181 1.345199 0.000000 26 H 6.963469 8.139585 9.617257 8.636278 9.408452 27 H 7.687164 9.888590 11.461544 9.532084 10.669622 28 H 7.810382 8.663431 9.649873 8.170810 8.975820 29 H 2.389904 5.020200 7.099970 5.286429 6.538758 30 H 1.948650 5.099340 7.581711 6.458877 7.521279 31 H 5.446300 2.036859 2.076350 3.703303 3.319656 32 H 2.780612 5.506495 7.822785 6.599728 7.670023 33 H 2.890076 4.281375 6.410510 5.514224 6.403782 34 H 3.200287 3.346197 4.723194 2.466349 3.810521 35 H 2.163155 4.814477 6.903275 5.047563 6.325500 36 H 2.220276 2.849376 4.966028 3.808441 4.781795 37 H 1.096769 3.199137 5.731781 4.859499 5.804791 38 H 4.987751 3.380498 3.452838 1.090891 2.139024 39 H 6.863092 3.954024 2.195872 2.132367 1.087927 26 27 28 29 30 26 H 0.000000 27 H 5.005343 0.000000 28 H 3.412821 3.716102 0.000000 29 H 8.548213 7.856697 8.681882 0.000000 30 H 8.156210 8.625261 9.331199 2.700735 0.000000 31 H 9.247941 11.636582 10.004109 6.953987 6.675073 32 H 4.652142 5.985169 6.263476 4.487904 3.531168 33 H 4.388140 6.749827 5.994576 5.037329 4.245990 34 H 7.752455 7.710668 7.246715 3.136556 4.860314 35 H 5.912168 5.665229 6.092039 2.691553 3.545466 36 H 8.857925 9.429946 9.313411 2.568833 3.039691 37 H 6.953654 8.354694 8.155161 3.387609 2.228986 38 H 8.671519 9.020364 7.819943 5.116755 6.695191 39 H 10.054954 11.142165 9.316921 7.334775 8.516371 31 32 33 34 35 31 H 0.000000 32 H 7.077072 0.000000 33 H 5.645581 1.785582 0.000000 34 H 5.294980 5.052807 4.586025 0.000000 35 H 6.774791 2.569425 3.051317 2.918472 0.000000 36 H 4.568463 4.981127 4.696464 2.857146 3.781315 37 H 4.772261 2.921371 2.609463 3.817376 3.054350 38 H 4.790019 6.742326 5.841050 2.096268 4.860687 39 H 4.232337 8.597099 7.338549 4.484572 7.120735 36 37 38 39 36 H 0.000000 37 H 2.440423 0.000000 38 H 4.150893 5.302744 0.000000 39 H 5.729627 6.849107 2.508476 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.976716 0.219412 -1.083092 2 15 0 -5.038681 -0.971884 0.623823 3 8 0 -3.889016 0.133490 0.277814 4 8 0 -1.529972 0.296209 -0.419456 5 8 0 -3.039306 -1.293770 -1.632398 6 8 0 -5.883685 -0.203971 1.727885 7 8 0 -4.269065 -2.079174 1.499603 8 8 0 2.340888 2.586375 2.099659 9 8 0 1.155568 3.733873 -0.074362 10 8 0 1.276366 0.181051 0.355415 11 8 0 -3.355146 1.282670 -2.030328 12 8 0 -5.750273 -1.463789 -0.574611 13 8 0 3.706750 0.661215 -1.478462 14 8 0 6.352455 -3.004985 -0.737935 15 7 0 3.549895 -0.363336 0.593096 16 7 0 5.011065 -1.176039 -1.054784 17 6 0 -0.482946 1.140695 -0.955293 18 6 0 2.468783 0.508972 1.035899 19 6 0 0.524706 1.387117 0.139198 20 6 0 2.682454 2.041059 0.842677 21 6 0 1.616274 2.409053 -0.201807 22 6 0 4.048090 -0.227515 -0.726005 23 6 0 5.517527 -2.247421 -0.282217 24 6 0 3.991314 -1.390390 1.418387 25 6 0 4.924089 -2.290965 1.059978 26 1 0 -3.883078 -1.403506 -2.128314 27 1 0 -5.338324 0.336074 2.333701 28 1 0 -4.033155 -2.858535 0.955145 29 1 0 1.875160 3.425221 1.945755 30 1 0 1.730478 4.312998 -0.600789 31 1 0 5.359432 -1.108943 -2.011408 32 1 0 -0.916657 2.083578 -1.301865 33 1 0 -0.007884 0.628426 -1.796806 34 1 0 2.369209 0.332385 2.113873 35 1 0 0.012457 1.694987 1.061965 36 1 0 3.707347 2.303779 0.537081 37 1 0 2.001331 2.184310 -1.203867 38 1 0 3.512939 -1.401131 2.398736 39 1 0 5.248738 -3.084111 1.730133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3202240 0.0780374 0.0717448 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2752.9078958016 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44265390 A.U. after 13 cycles Convg = 0.8180D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008151523 RMS 0.002456966 Step number 17 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.10D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00212 0.00269 0.00493 0.00753 0.00844 Eigenvalues --- 0.01368 0.02032 0.02366 0.02459 0.02596 Eigenvalues --- 0.02653 0.02668 0.02686 0.02790 0.02809 Eigenvalues --- 0.02867 0.03256 0.03620 0.04041 0.04249 Eigenvalues --- 0.04992 0.05125 0.05278 0.05342 0.05417 Eigenvalues --- 0.05446 0.05522 0.05561 0.05712 0.05895 Eigenvalues --- 0.06087 0.06323 0.06499 0.07350 0.08277 Eigenvalues --- 0.08546 0.10324 0.11617 0.13130 0.13748 Eigenvalues --- 0.13803 0.14246 0.14550 0.14806 0.15021 Eigenvalues --- 0.15603 0.15976 0.15988 0.16003 0.16029 Eigenvalues --- 0.16147 0.16261 0.16446 0.16820 0.17633 Eigenvalues --- 0.18244 0.19892 0.20496 0.21516 0.21785 Eigenvalues --- 0.21950 0.22098 0.22407 0.23344 0.23559 Eigenvalues --- 0.24369 0.24629 0.25015 0.25537 0.26095 Eigenvalues --- 0.26204 0.27348 0.27893 0.28243 0.33594 Eigenvalues --- 0.33900 0.34205 0.34299 0.34409 0.34934 Eigenvalues --- 0.36904 0.38726 0.38963 0.41928 0.43121 Eigenvalues --- 0.45467 0.48543 0.49388 0.50224 0.51204 Eigenvalues --- 0.51453 0.52289 0.53475 0.56694 0.57084 Eigenvalues --- 0.61033 0.61317 0.65060 0.67459 0.77066 Eigenvalues --- 0.77189 0.84797 0.92355 0.93849 0.94596 Eigenvalues --- 0.95553 0.96276 0.98396 0.99888 1.00390 Eigenvalues --- 1.044501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.963 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07796612 RMS(Int)= 0.00156513 Iteration 2 RMS(Cart)= 0.00355248 RMS(Int)= 0.00008799 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00008789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10038 -0.00051 0.00000 0.00654 0.00654 3.10693 R2 3.01136 -0.00241 0.00000 0.00460 0.00460 3.01596 R3 3.04438 0.00341 0.00000 0.01144 0.01144 3.05582 R4 2.78437 -0.00029 0.00000 0.00096 0.00096 2.78533 R5 3.08396 0.00146 0.00000 0.00717 0.00717 3.09113 R6 3.00144 0.00480 0.00000 0.01266 0.01266 3.01410 R7 3.03852 0.00245 0.00000 0.01113 0.01113 3.04964 R8 2.79308 -0.00378 0.00000 -0.00193 -0.00193 2.79115 R9 2.73622 -0.00036 0.00000 0.00463 0.00463 2.74085 R10 1.86109 -0.00676 0.00000 -0.00306 -0.00306 1.85803 R11 1.84776 -0.00572 0.00000 -0.00151 -0.00151 1.84626 R12 1.85105 -0.00684 0.00000 -0.00298 -0.00298 1.84807 R13 2.66849 0.00543 0.00000 0.01228 0.01228 2.68077 R14 1.83630 0.00287 0.00000 0.00292 0.00292 1.83922 R15 2.66152 0.00749 0.00000 0.01069 0.01069 2.67221 R16 1.83511 -0.00197 0.00000 -0.00297 -0.00297 1.83214 R17 2.66743 0.00624 0.00000 0.00849 0.00859 2.67601 R18 2.71643 -0.00160 0.00000 -0.00336 -0.00345 2.71298 R19 2.29315 0.00815 0.00000 0.00664 0.00664 2.29979 R20 2.29793 0.00202 0.00000 0.00155 0.00155 2.29948 R21 2.75524 0.00378 0.00000 0.00606 0.00606 2.76131 R22 2.67693 -0.00755 0.00000 -0.01025 -0.01024 2.66669 R23 2.62583 -0.00399 0.00000 -0.00349 -0.00349 2.62234 R24 2.62877 -0.00733 0.00000 -0.00683 -0.00682 2.62195 R25 2.67329 -0.00184 0.00000 0.00261 0.00262 2.67591 R26 1.92807 -0.00487 0.00000 -0.00347 -0.00347 1.92460 R27 2.84967 0.00077 0.00000 0.00179 0.00179 2.85145 R28 2.06772 -0.00019 0.00000 0.00000 0.00000 2.06772 R29 2.06685 0.00043 0.00000 0.00044 0.00044 2.06730 R30 2.94596 -0.00049 0.00000 -0.00630 -0.00618 2.93978 R31 2.07279 -0.00130 0.00000 -0.00316 -0.00316 2.06963 R32 2.89823 -0.00002 0.00000 0.00409 0.00402 2.90225 R33 2.07757 -0.00033 0.00000 -0.00148 -0.00148 2.07609 R34 2.90496 0.00334 0.00000 0.00469 0.00463 2.90959 R35 2.08112 -0.00344 0.00000 -0.00691 -0.00691 2.07421 R36 2.07259 -0.00240 0.00000 -0.00272 -0.00272 2.06987 R37 2.77446 -0.00778 0.00000 -0.00693 -0.00694 2.76752 R38 2.54206 0.00193 0.00000 0.00326 0.00324 2.54530 R39 2.06148 -0.00429 0.00000 -0.00335 -0.00335 2.05814 R40 2.05588 -0.00430 0.00000 -0.00357 -0.00357 2.05232 A1 1.73343 0.00168 0.00000 0.00329 0.00331 1.73674 A2 1.78445 0.00262 0.00000 0.01232 0.01233 1.79678 A3 2.01334 -0.00288 0.00000 -0.01103 -0.01106 2.00227 A4 1.79521 -0.00248 0.00000 -0.01041 -0.01041 1.78480 A5 2.05571 -0.00024 0.00000 -0.00102 -0.00102 2.05468 A6 2.03602 0.00163 0.00000 0.00776 0.00777 2.04379 A7 1.76674 -0.00112 0.00000 -0.00819 -0.00817 1.75857 A8 1.81804 -0.00112 0.00000 -0.00798 -0.00796 1.81009 A9 1.97433 0.00374 0.00000 0.01387 0.01385 1.98818 A10 1.78133 0.00339 0.00000 0.01164 0.01164 1.79298 A11 2.05827 -0.00362 0.00000 -0.01113 -0.01111 2.04716 A12 2.02961 -0.00115 0.00000 0.00053 0.00055 2.03015 A13 2.21814 -0.00633 0.00000 -0.01307 -0.01307 2.20507 A14 2.12998 -0.00679 0.00000 -0.02333 -0.02333 2.10664 A15 1.88561 0.00478 0.00000 0.01677 0.01677 1.90238 A16 1.98339 -0.00022 0.00000 -0.00333 -0.00333 1.98006 A17 1.93955 -0.00041 0.00000 -0.00078 -0.00078 1.93877 A18 1.88421 -0.00626 0.00000 -0.02235 -0.02235 1.86186 A19 1.89468 -0.00039 0.00000 -0.00255 -0.00255 1.89214 A20 1.89581 0.00031 0.00000 0.00712 0.00664 1.90245 A21 2.07856 0.00361 0.00000 0.00357 0.00355 2.08211 A22 2.09138 -0.00267 0.00000 -0.00337 -0.00338 2.08801 A23 2.10856 -0.00095 0.00000 -0.00055 -0.00053 2.10802 A24 2.25902 -0.00114 0.00000 -0.00290 -0.00290 2.25612 A25 1.99667 0.00102 0.00000 0.00300 0.00297 1.99964 A26 2.02596 0.00014 0.00000 0.00051 0.00048 2.02644 A27 1.88589 0.00159 0.00000 0.00349 0.00349 1.88938 A28 1.91046 0.00005 0.00000 -0.00172 -0.00172 1.90874 A29 1.90249 -0.00056 0.00000 -0.00053 -0.00054 1.90195 A30 1.93258 -0.00148 0.00000 -0.00609 -0.00608 1.92649 A31 1.92274 -0.00030 0.00000 0.00120 0.00120 1.92395 A32 1.90929 0.00071 0.00000 0.00366 0.00366 1.91296 A33 1.91876 -0.00181 0.00000 -0.01713 -0.01712 1.90164 A34 1.85912 0.00047 0.00000 0.00741 0.00729 1.86641 A35 1.93873 -0.00050 0.00000 0.00337 0.00343 1.94216 A36 2.03612 0.00329 0.00000 0.00280 0.00294 2.03905 A37 1.84363 -0.00018 0.00000 0.00471 0.00469 1.84832 A38 1.86761 -0.00137 0.00000 -0.00064 -0.00071 1.86689 A39 1.89808 0.00201 0.00000 0.00995 0.01023 1.90832 A40 1.79296 -0.00074 0.00000 0.01266 0.01237 1.80533 A41 1.93087 -0.00024 0.00000 -0.00744 -0.00743 1.92344 A42 2.00766 -0.00174 0.00000 -0.01339 -0.01334 1.99432 A43 1.92155 -0.00020 0.00000 -0.00309 -0.00320 1.91835 A44 1.90885 0.00091 0.00000 0.00210 0.00211 1.91095 A45 1.80908 0.00661 0.00000 0.04667 0.04682 1.85590 A46 1.92262 -0.00238 0.00000 -0.01084 -0.01126 1.91136 A47 1.96058 -0.00265 0.00000 -0.01604 -0.01623 1.94436 A48 1.79714 -0.00213 0.00000 0.00305 0.00283 1.79997 A49 1.97839 -0.00014 0.00000 -0.01092 -0.01080 1.96758 A50 1.98211 0.00117 0.00000 -0.00615 -0.00621 1.97590 A51 1.95395 -0.00173 0.00000 -0.01941 -0.01926 1.93469 A52 1.97204 -0.00109 0.00000 -0.00532 -0.00507 1.96697 A53 1.97172 0.00091 0.00000 -0.00053 -0.00057 1.97115 A54 1.75489 0.00239 0.00000 0.01311 0.01264 1.76753 A55 1.89282 -0.00068 0.00000 0.00975 0.00974 1.90256 A56 1.90522 0.00032 0.00000 0.00457 0.00447 1.90969 A57 2.15161 0.00084 0.00000 -0.00302 -0.00313 2.14849 A58 2.15023 -0.00351 0.00000 -0.00034 -0.00045 2.14978 A59 1.98031 0.00273 0.00000 0.00441 0.00436 1.98467 A60 2.10944 -0.00107 0.00000 -0.00296 -0.00296 2.10648 A61 2.21637 0.00016 0.00000 0.00194 0.00194 2.21831 A62 1.95736 0.00091 0.00000 0.00102 0.00102 1.95838 A63 2.16140 -0.00028 0.00000 0.00008 0.00007 2.16148 A64 1.98419 0.00143 0.00000 0.00666 0.00666 1.99086 A65 2.13758 -0.00115 0.00000 -0.00676 -0.00675 2.13082 A66 2.09901 -0.00126 0.00000 -0.00181 -0.00183 2.09718 A67 2.05346 0.00156 0.00000 0.00526 0.00527 2.05873 A68 2.13043 -0.00029 0.00000 -0.00338 -0.00337 2.12706 D1 -2.23668 0.00018 0.00000 0.04463 0.04462 -2.19205 D2 -0.39627 -0.00136 0.00000 0.03743 0.03747 -0.35880 D3 1.83162 0.00089 0.00000 0.04973 0.04970 1.88132 D4 -2.46783 0.00104 0.00000 -0.03176 -0.03176 -2.49959 D5 1.98376 -0.00161 0.00000 -0.04322 -0.04320 1.94056 D6 -0.28203 -0.00147 0.00000 -0.04382 -0.04384 -0.32587 D7 1.43021 -0.00202 0.00000 -0.02185 -0.02179 1.40842 D8 -3.06091 -0.00018 0.00000 -0.01773 -0.01775 -3.07866 D9 -0.78312 -0.00142 0.00000 -0.02234 -0.02239 -0.80551 D10 -2.77238 0.00259 0.00000 0.00909 0.00913 -2.76325 D11 1.66677 -0.00037 0.00000 0.00147 0.00145 1.66823 D12 -0.55308 -0.00049 0.00000 -0.00227 -0.00229 -0.55538 D13 -0.65295 0.00086 0.00000 -0.00166 -0.00162 -0.65457 D14 1.21998 0.00029 0.00000 -0.00926 -0.00926 1.21072 D15 -2.81614 -0.00089 0.00000 -0.00643 -0.00647 -2.82261 D16 -1.75222 -0.00064 0.00000 -0.03577 -0.03578 -1.78801 D17 2.69789 -0.00020 0.00000 -0.02839 -0.02836 2.66953 D18 0.43287 0.00256 0.00000 -0.02371 -0.02373 0.40915 D19 2.77496 -0.00047 0.00000 0.00354 0.00354 2.77850 D20 0.66897 0.00034 0.00000 0.00983 0.00983 0.67880 D21 -1.41874 -0.00022 0.00000 0.00672 0.00672 -1.41202 D22 -2.48032 -0.00002 0.00000 -0.07874 -0.07864 -2.55896 D23 -0.56773 -0.00021 0.00000 -0.05726 -0.05751 -0.62524 D24 1.66069 -0.00264 0.00000 -0.08669 -0.08655 1.57414 D25 -2.77325 0.00110 0.00000 0.02673 0.02661 -2.74664 D26 1.54350 -0.00013 0.00000 0.02584 0.02592 1.56943 D27 -0.63027 -0.00043 0.00000 0.02438 0.02443 -0.60584 D28 -2.54136 -0.00217 0.00000 0.02612 0.02625 -2.51511 D29 -0.32024 0.00108 0.00000 0.02354 0.02374 -0.29650 D30 1.70758 -0.00055 0.00000 0.02880 0.02892 1.73650 D31 2.81423 -0.00278 0.00000 -0.04950 -0.04939 2.76484 D32 0.67921 -0.00133 0.00000 -0.04565 -0.04572 0.63348 D33 -1.35651 -0.00188 0.00000 -0.05156 -0.05144 -1.40794 D34 1.20303 0.00110 0.00000 0.01809 0.01806 1.22109 D35 -0.91530 -0.00047 0.00000 0.02000 0.02002 -0.89527 D36 -2.98712 -0.00056 0.00000 0.01573 0.01574 -2.97138 D37 -1.83551 0.00135 0.00000 0.02197 0.02193 -1.81358 D38 2.32935 -0.00023 0.00000 0.02388 0.02390 2.35325 D39 0.25752 -0.00032 0.00000 0.01961 0.01962 0.27714 D40 0.12076 -0.00061 0.00000 -0.01104 -0.01101 0.10975 D41 -3.06831 0.00057 0.00000 0.01311 0.01312 -3.05519 D42 -3.12492 -0.00096 0.00000 -0.01513 -0.01510 -3.14003 D43 -0.03081 0.00022 0.00000 0.00902 0.00903 -0.02178 D44 3.06831 -0.00007 0.00000 -0.00617 -0.00614 3.06217 D45 -0.07835 -0.00010 0.00000 -0.00869 -0.00868 -0.08703 D46 0.03157 -0.00009 0.00000 -0.00247 -0.00245 0.02912 D47 -3.11509 -0.00012 0.00000 -0.00499 -0.00499 -3.12008 D48 3.12607 0.00090 0.00000 0.01187 0.01190 3.13797 D49 0.03192 -0.00041 0.00000 -0.01217 -0.01217 0.01974 D50 -0.07810 0.00138 0.00000 0.02427 0.02429 -0.05381 D51 3.11093 0.00006 0.00000 0.00023 0.00022 3.11115 D52 3.11949 0.00016 0.00000 0.00650 0.00649 3.12599 D53 -0.02731 0.00035 0.00000 0.00729 0.00728 -0.02003 D54 0.04136 -0.00034 0.00000 -0.00614 -0.00613 0.03522 D55 -3.10544 -0.00015 0.00000 -0.00535 -0.00534 -3.11079 D56 1.27026 0.00046 0.00000 -0.01110 -0.01098 1.25929 D57 -3.01381 -0.00014 0.00000 0.00352 0.00339 -3.01042 D58 -0.84790 -0.00040 0.00000 -0.00633 -0.00631 -0.85420 D59 -2.92080 0.00063 0.00000 -0.01463 -0.01451 -2.93532 D60 -0.92169 0.00003 0.00000 -0.00001 -0.00015 -0.92184 D61 1.24423 -0.00022 0.00000 -0.00987 -0.00984 1.23438 D62 -0.80641 0.00035 0.00000 -0.01324 -0.01312 -0.81954 D63 1.19270 -0.00025 0.00000 0.00138 0.00124 1.19394 D64 -2.92457 -0.00050 0.00000 -0.00847 -0.00845 -2.93302 D65 1.83956 -0.00171 0.00000 0.01295 0.01306 1.85263 D66 -0.16451 -0.00073 0.00000 0.00656 0.00651 -0.15800 D67 -2.31327 -0.00066 0.00000 0.01812 0.01816 -2.29510 D68 -2.29417 -0.00145 0.00000 -0.00171 -0.00161 -2.29578 D69 1.98494 -0.00048 0.00000 -0.00810 -0.00816 1.97678 D70 -0.16382 -0.00041 0.00000 0.00346 0.00349 -0.16033 D71 -0.23536 -0.00067 0.00000 0.00555 0.00567 -0.22969 D72 -2.23943 0.00031 0.00000 -0.00084 -0.00088 -2.24031 D73 1.89499 0.00038 0.00000 0.01072 0.01077 1.90576 D74 -2.84155 0.00031 0.00000 0.05286 0.05296 -2.78859 D75 -0.74324 -0.00036 0.00000 0.04543 0.04553 -0.69771 D76 1.25449 0.00084 0.00000 0.05990 0.05999 1.31448 D77 1.38243 -0.00078 0.00000 0.03932 0.03937 1.42180 D78 -2.80244 -0.00145 0.00000 0.03190 0.03194 -2.77050 D79 -0.80471 -0.00025 0.00000 0.04637 0.04640 -0.75831 D80 -0.79016 0.00005 0.00000 0.05176 0.05176 -0.73840 D81 1.30815 -0.00062 0.00000 0.04433 0.04434 1.35248 D82 -2.97731 0.00058 0.00000 0.05880 0.05879 -2.91851 D83 0.70618 -0.00608 0.00000 -0.09938 -0.09931 0.60687 D84 -1.37909 -0.00497 0.00000 -0.08188 -0.08179 -1.46089 D85 2.91577 -0.00544 0.00000 -0.10047 -0.10036 2.81541 D86 2.62662 -0.00052 0.00000 -0.04926 -0.04933 2.57729 D87 0.54134 0.00059 0.00000 -0.03176 -0.03181 0.50953 D88 -1.44698 0.00012 0.00000 -0.05036 -0.05037 -1.49735 D89 -1.51029 -0.00146 0.00000 -0.06402 -0.06407 -1.57437 D90 2.68762 -0.00036 0.00000 -0.04652 -0.04656 2.64107 D91 0.69930 -0.00082 0.00000 -0.06511 -0.06512 0.63418 D92 -3.12522 0.00009 0.00000 0.00177 0.00176 -3.12346 D93 -0.00883 0.00023 0.00000 0.00480 0.00480 -0.00403 D94 0.02197 -0.00011 0.00000 0.00095 0.00093 0.02290 D95 3.13835 0.00003 0.00000 0.00397 0.00397 -3.14086 D96 -0.02659 -0.00001 0.00000 -0.00296 -0.00295 -0.02955 D97 3.14135 -0.00018 0.00000 -0.00625 -0.00624 3.13510 D98 3.12050 0.00002 0.00000 -0.00026 -0.00025 3.12024 D99 0.00526 -0.00015 0.00000 -0.00355 -0.00354 0.00171 Item Value Threshold Converged? Maximum Force 0.008152 0.002500 NO RMS Force 0.002457 0.001667 NO Maximum Displacement 0.406127 0.010000 NO RMS Displacement 0.079144 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.926806 0.000000 3 O 1.644114 1.635756 0.000000 4 O 1.595977 3.860780 2.473279 0.000000 5 O 1.617072 3.030917 2.551364 2.501650 0.000000 6 O 4.064637 1.594994 2.488726 4.890003 4.538586 7 O 3.683902 1.613802 2.555656 4.061944 3.474926 8 O 6.732305 8.507640 7.109980 5.256763 7.705329 9 O 5.492169 7.820711 6.217968 4.366952 6.692181 10 O 4.499123 6.426799 5.192688 2.921551 4.976231 11 O 1.473934 3.877974 2.627265 2.628380 2.637986 12 O 3.291575 1.477010 2.610756 4.563512 2.898337 13 O 6.619829 9.059185 7.766089 5.294548 6.888909 14 O 9.762534 11.512172 10.678996 8.464356 9.416932 15 N 6.741622 8.601919 7.481115 5.206162 6.970218 16 N 8.005682 10.078888 9.029287 6.657957 7.915556 17 C 2.648493 5.256297 3.771721 1.450396 3.557896 18 C 5.871961 7.709592 6.476250 4.283606 6.390616 19 C 3.887047 6.080079 4.622542 2.398227 4.784647 20 C 6.261912 8.351367 6.934742 4.753669 7.061808 21 C 5.146306 7.525733 6.002235 3.796366 6.079963 22 C 6.980592 9.151847 7.980463 5.563731 7.114857 23 C 8.788440 10.564012 9.661764 7.420999 8.573475 24 C 7.557669 9.067097 8.127617 6.039497 7.626289 25 C 8.513501 10.007577 9.161392 7.066270 8.385076 26 H 2.148684 3.015941 2.874990 3.372118 0.983227 27 H 4.153196 2.176862 2.518052 4.717993 4.876550 28 H 3.850020 2.167078 3.085616 4.223168 3.220161 29 H 6.710153 8.565979 7.090832 5.351122 7.836549 30 H 6.199736 8.657689 7.040538 5.149957 7.362042 31 H 8.364187 10.584262 9.517765 7.117384 8.217863 32 H 2.765896 5.480370 3.899226 2.086444 3.960016 33 H 3.061666 5.775686 4.427461 2.081391 3.532784 34 H 6.296992 7.776841 6.639662 4.708319 6.845154 35 H 3.969258 5.772596 4.320465 2.560994 5.057467 36 H 7.164166 9.370919 7.947201 5.684017 7.892253 37 H 5.311308 7.913420 6.410333 4.072000 6.073564 38 H 7.564551 8.791448 7.916545 6.034331 7.711080 39 H 9.256906 10.513641 9.787714 7.832751 9.053504 6 7 8 9 10 6 O 0.000000 7 O 2.506543 0.000000 8 O 8.943051 8.270863 0.000000 9 O 8.319585 8.080538 2.678349 0.000000 10 O 7.341874 6.062834 3.212122 3.576142 0.000000 11 O 4.761491 4.962967 7.196015 5.437243 5.323244 12 O 2.624136 2.626703 9.590345 8.662697 7.264626 13 O 10.125119 8.843665 4.284545 4.256621 3.082926 14 O 12.721326 10.739684 7.485098 8.554517 6.066982 15 N 9.554801 8.023083 3.569517 4.797671 2.341963 16 N 11.239080 9.538374 5.615265 6.339004 4.199505 17 C 6.203710 5.506904 4.463393 3.189101 2.402635 18 C 8.511755 7.249538 2.381999 3.644795 1.416084 19 C 6.852093 6.053832 2.994663 2.429855 1.435648 20 C 9.023312 8.137461 1.418602 2.459796 2.389335 21 C 8.239190 7.580442 2.417068 1.414073 2.333356 22 C 10.226224 8.721189 4.356755 4.967593 2.999990 23 C 11.714756 9.822697 6.297013 7.421703 4.904962 24 C 10.005658 8.257760 4.418006 6.043238 3.289931 25 C 11.041134 9.132367 5.674112 7.204521 4.438858 26 H 4.500806 3.735392 8.614667 7.453725 5.944465 27 H 0.976996 2.785629 8.282042 7.784172 6.967026 28 H 3.339263 0.977959 8.599977 8.423604 6.108688 29 H 8.911788 8.500942 0.973273 2.100757 3.742920 30 H 9.181458 8.972821 3.198757 0.969527 4.274189 31 H 11.803886 10.138106 6.312818 6.723108 4.878064 32 H 6.281167 6.006727 4.775146 2.911946 3.346960 33 H 6.903255 5.973585 4.991317 3.746602 2.563746 34 H 8.443852 7.169683 2.312025 4.199511 2.080952 35 H 6.318058 5.734019 2.810262 2.565474 2.087469 36 H 10.089279 9.156368 2.086546 3.011472 3.225039 37 H 8.774648 8.018054 3.335460 2.099206 2.691647 38 H 9.604339 7.884738 4.242016 6.163638 3.400953 39 H 11.517022 9.505447 6.442342 8.155835 5.293560 11 12 13 14 15 11 O 0.000000 12 O 3.967466 0.000000 13 O 7.007041 9.611369 0.000000 14 O 10.574909 11.998647 4.580906 0.000000 15 N 7.528239 9.392600 2.312597 4.072045 0.000000 16 N 8.665093 10.609993 2.292166 2.290161 2.343338 17 C 3.050959 5.873643 4.181532 7.914499 4.545009 18 C 6.622475 8.625217 2.805147 5.529472 1.461221 19 C 4.424310 6.934886 3.614044 7.314172 3.514670 20 C 6.706674 9.273592 2.877582 6.442324 2.570438 21 C 5.367881 8.328535 3.003837 7.210878 3.474431 22 C 7.588630 9.769688 1.216998 3.604939 1.411150 23 C 9.610435 11.135124 3.629507 1.216834 2.858029 24 C 8.509969 9.896406 3.557090 3.581229 1.387683 25 C 9.473852 10.730489 4.078622 2.403201 2.412829 26 H 2.775007 2.417368 7.750726 10.262380 7.933158 27 H 4.866559 3.441176 9.834877 12.521556 9.170461 28 H 5.176659 2.689893 8.725852 10.335672 7.938295 29 H 6.994352 9.636264 4.723273 8.290131 4.384660 30 H 5.992393 9.423629 4.292343 8.711006 5.186777 31 H 8.904400 11.005547 2.479148 2.489026 3.252169 32 H 2.631334 6.038692 4.770789 8.810768 5.403702 33 H 3.408023 6.187275 3.639871 7.292521 4.353743 34 H 7.163133 8.823047 3.843489 5.931790 2.052204 35 H 4.562420 6.806354 4.588663 8.084420 4.134330 36 H 7.526200 10.234390 2.568177 6.067740 2.661768 37 H 5.418940 8.551574 2.322363 6.812344 3.513804 38 H 8.604201 9.741003 4.393419 4.519499 2.084360 39 H 10.303380 11.259061 5.164658 2.707670 3.399752 16 17 18 19 20 16 N 0.000000 17 C 5.885847 0.000000 18 C 3.697008 3.620486 0.000000 19 C 5.269553 1.508924 2.321702 0.000000 20 C 4.401595 3.752360 1.555663 2.377764 0.000000 21 C 5.007244 2.557411 2.424662 1.535804 1.539691 22 C 1.387474 4.684347 2.478806 3.949953 3.074008 23 C 1.416031 6.851438 4.315481 6.158320 5.267503 24 C 2.680565 5.630059 2.462937 4.608701 3.723246 25 C 2.391136 6.664751 3.725432 5.787357 4.891732 26 H 8.792946 4.379884 7.360145 5.680808 7.981855 27 H 10.992972 5.959034 8.043347 6.427272 8.487574 28 H 9.260276 5.642528 7.325605 6.260791 8.325983 29 H 6.314356 4.478590 3.159506 3.145231 1.937043 30 H 6.462529 3.861509 4.212924 3.237626 2.866512 31 H 1.018454 6.260121 4.499096 5.812408 5.019642 32 H 6.693638 1.094190 4.403163 2.150357 4.185248 33 H 5.282083 1.093966 3.760528 2.148355 4.010911 34 H 4.393586 4.295850 1.095199 2.923003 2.147981 35 H 6.130331 2.147807 2.754818 1.098618 2.744048 36 H 4.032147 4.570057 2.223656 3.334127 1.097623 37 H 4.537098 2.685126 2.868407 2.157373 2.166038 38 H 3.766651 5.797277 2.571045 4.671627 3.879474 39 H 3.383568 7.562125 4.592428 6.673671 5.806375 21 22 23 24 25 21 C 0.000000 22 C 3.625852 0.000000 23 C 6.073837 2.533229 0.000000 24 C 4.764650 2.433368 2.437428 0.000000 25 C 5.885925 2.861717 1.464508 1.346916 0.000000 26 H 6.930345 8.023886 9.461478 8.592168 9.318153 27 H 7.776037 9.923276 11.467522 9.622952 10.724866 28 H 7.787390 8.556955 9.493432 8.116063 8.874154 29 H 2.382230 5.006549 7.111809 5.336337 6.580322 30 H 1.950795 5.145617 7.631457 6.484815 7.560288 31 H 5.440703 2.034085 2.076439 3.698430 3.316469 32 H 2.762739 5.452364 7.753179 6.568043 7.623208 33 H 2.880764 4.206879 6.314149 5.464912 6.334040 34 H 3.200916 3.345188 4.725920 2.471892 3.817672 35 H 2.165990 4.813617 6.897040 5.061239 6.332707 36 H 2.215292 2.827337 4.965533 3.809691 4.787724 37 H 1.095329 3.230585 5.758935 4.889904 5.836384 38 H 4.993838 3.375257 3.445789 1.089120 2.135153 39 H 6.861361 3.947737 2.194430 2.130358 1.086040 26 27 28 29 30 26 H 0.000000 27 H 5.005200 0.000000 28 H 3.456231 3.727841 0.000000 29 H 8.695640 8.228776 8.896626 0.000000 30 H 8.089569 8.670224 9.285600 2.574360 0.000000 31 H 9.040664 11.606086 9.820237 6.923979 6.731854 32 H 4.622750 6.024484 6.237865 4.563023 3.489428 33 H 4.337239 6.769533 5.936900 5.096320 4.237771 34 H 7.821193 7.900010 7.311655 3.213458 4.851043 35 H 5.925619 5.769910 6.097195 2.870524 3.512735 36 H 8.802694 9.570861 9.293965 2.514659 3.079379 37 H 6.888099 8.409513 8.117195 3.339951 2.224538 38 H 8.685173 9.160082 7.819980 5.198267 6.714234 39 H 9.975854 11.201515 9.220266 7.383430 8.549334 31 32 33 34 35 31 H 0.000000 32 H 6.988825 0.000000 33 H 5.530131 1.788088 0.000000 34 H 5.293747 5.072839 4.603658 0.000000 35 H 6.756893 2.558505 3.051124 2.967534 0.000000 36 H 4.551858 4.949756 4.642881 2.847231 3.815356 37 H 4.790017 2.875645 2.592694 3.843994 3.056229 38 H 4.783851 6.735469 5.819591 2.108295 4.891001 39 H 4.230537 8.551206 7.271013 4.487262 7.126056 36 37 38 39 36 H 0.000000 37 H 2.421710 0.000000 38 H 4.159614 5.337552 0.000000 39 H 5.735168 6.878011 2.498909 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.956964 0.230360 -1.058169 2 15 0 -5.028091 -0.979858 0.618733 3 8 0 -3.905988 0.161907 0.282644 4 8 0 -1.522687 0.306702 -0.362351 5 8 0 -2.992657 -1.290889 -1.605390 6 8 0 -5.943833 -0.198444 1.665066 7 8 0 -4.236667 -2.030374 1.553837 8 8 0 2.487459 2.766377 1.983345 9 8 0 1.159335 3.744939 -0.126644 10 8 0 1.283896 0.216845 0.444174 11 8 0 -3.313835 1.295671 -2.012232 12 8 0 -5.691208 -1.537992 -0.577228 13 8 0 3.638179 0.574774 -1.513802 14 8 0 6.198871 -3.141381 -0.727835 15 7 0 3.550692 -0.349555 0.604232 16 7 0 4.904464 -1.282534 -1.065525 17 6 0 -0.466237 1.121762 -0.930894 18 6 0 2.510908 0.572907 1.054876 19 6 0 0.542604 1.411372 0.153181 20 6 0 2.739495 2.084199 0.765338 21 6 0 1.630786 2.417465 -0.249721 22 6 0 3.996823 -0.287167 -0.733086 23 6 0 5.410905 -2.336680 -0.267129 24 6 0 3.992699 -1.353459 1.454214 25 6 0 4.880252 -2.301680 1.097410 26 1 0 -3.824986 -1.430103 -2.109952 27 1 0 -5.437864 0.378974 2.269306 28 1 0 -3.978236 -2.826423 1.047948 29 1 0 2.103847 3.628857 1.746216 30 1 0 1.693950 4.314261 -0.701137 31 1 0 5.213896 -1.266668 -2.035704 32 1 0 -0.893064 2.053958 -1.313099 33 1 0 0.005976 0.571334 -1.749921 34 1 0 2.460721 0.460032 2.143087 35 1 0 0.029206 1.768805 1.056301 36 1 0 3.748548 2.296103 0.388927 37 1 0 1.979329 2.180235 -1.260654 38 1 0 3.563292 -1.309849 2.454159 39 1 0 5.208791 -3.069824 1.791311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3134065 0.0790915 0.0720844 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2752.8692987771 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44551536 A.U. after 12 cycles Convg = 0.9545D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005784144 RMS 0.001521430 Step number 18 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00218 0.00276 0.00475 0.00771 0.00831 Eigenvalues --- 0.01375 0.02036 0.02371 0.02467 0.02595 Eigenvalues --- 0.02656 0.02662 0.02687 0.02791 0.02808 Eigenvalues --- 0.02849 0.03326 0.03674 0.04050 0.04370 Eigenvalues --- 0.04777 0.05173 0.05306 0.05348 0.05417 Eigenvalues --- 0.05440 0.05522 0.05629 0.05726 0.05901 Eigenvalues --- 0.06066 0.06429 0.06502 0.07113 0.08154 Eigenvalues --- 0.08654 0.10229 0.11629 0.13756 0.13793 Eigenvalues --- 0.14027 0.14240 0.14564 0.14763 0.15212 Eigenvalues --- 0.15433 0.15901 0.15980 0.15995 0.16005 Eigenvalues --- 0.16088 0.16161 0.16290 0.16552 0.17581 Eigenvalues --- 0.18310 0.20124 0.20637 0.21528 0.21659 Eigenvalues --- 0.21981 0.22099 0.22411 0.22708 0.23359 Eigenvalues --- 0.23899 0.24632 0.25003 0.25578 0.25672 Eigenvalues --- 0.26421 0.27162 0.27807 0.28205 0.33645 Eigenvalues --- 0.33918 0.34221 0.34301 0.34391 0.34824 Eigenvalues --- 0.37052 0.38123 0.38902 0.41361 0.43286 Eigenvalues --- 0.45579 0.48544 0.49286 0.50319 0.51241 Eigenvalues --- 0.51464 0.51886 0.53437 0.54933 0.56758 Eigenvalues --- 0.61030 0.61450 0.63166 0.66791 0.77036 Eigenvalues --- 0.77190 0.79537 0.92165 0.93668 0.93887 Eigenvalues --- 0.94927 0.96229 0.98395 0.99774 1.00050 Eigenvalues --- 1.032431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.36844 -0.36749 -0.00095 Cosine: 0.977 > 0.840 Length: 1.023 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.07637558 RMS(Int)= 0.00235429 Iteration 2 RMS(Cart)= 0.00317977 RMS(Int)= 0.00016545 Iteration 3 RMS(Cart)= 0.00002209 RMS(Int)= 0.00016432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016432 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10693 -0.00218 0.00241 -0.00171 0.00070 3.10763 R2 3.01596 -0.00273 0.00170 -0.00255 -0.00085 3.01511 R3 3.05582 -0.00170 0.00423 -0.00234 0.00188 3.05771 R4 2.78533 -0.00102 0.00036 -0.00016 0.00020 2.78553 R5 3.09113 -0.00014 0.00264 0.00038 0.00302 3.09415 R6 3.01410 0.00007 0.00467 -0.00140 0.00326 3.01736 R7 3.04964 -0.00182 0.00411 -0.00254 0.00156 3.05121 R8 2.79115 -0.00292 -0.00071 -0.00156 -0.00226 2.78888 R9 2.74085 -0.00080 0.00171 -0.00185 -0.00014 2.74071 R10 1.85803 -0.00565 -0.00112 -0.00580 -0.00692 1.85111 R11 1.84626 -0.00480 -0.00055 -0.00502 -0.00556 1.84069 R12 1.84807 -0.00541 -0.00109 -0.00597 -0.00706 1.84101 R13 2.68077 -0.00084 0.00452 -0.00194 0.00258 2.68335 R14 1.83922 0.00136 0.00108 0.00461 0.00569 1.84491 R15 2.67221 0.00518 0.00394 0.01251 0.01645 2.68866 R16 1.83214 -0.00005 -0.00109 0.00125 0.00016 1.83230 R17 2.67601 0.00310 0.00317 0.00669 0.01008 2.68609 R18 2.71298 -0.00155 -0.00127 -0.00586 -0.00723 2.70575 R19 2.29979 0.00422 0.00244 0.00495 0.00739 2.30718 R20 2.29948 0.00097 0.00057 0.00191 0.00248 2.30196 R21 2.76131 0.00151 0.00223 -0.00159 0.00063 2.76194 R22 2.66669 -0.00475 -0.00376 -0.00926 -0.01301 2.65367 R23 2.62234 -0.00303 -0.00128 -0.00427 -0.00556 2.61678 R24 2.62195 -0.00547 -0.00250 -0.00746 -0.00995 2.61200 R25 2.67591 -0.00208 0.00097 -0.00268 -0.00170 2.67421 R26 1.92460 -0.00342 -0.00127 -0.00453 -0.00580 1.91880 R27 2.85145 0.00025 0.00066 0.00140 0.00205 2.85351 R28 2.06772 -0.00031 0.00000 -0.00090 -0.00090 2.06682 R29 2.06730 0.00032 0.00016 0.00086 0.00102 2.06832 R30 2.93978 -0.00258 -0.00228 -0.01495 -0.01699 2.92278 R31 2.06963 0.00013 -0.00116 0.00089 -0.00027 2.06936 R32 2.90225 -0.00058 0.00148 0.00019 0.00145 2.90370 R33 2.07609 0.00022 -0.00055 0.00114 0.00060 2.07669 R34 2.90959 0.00278 0.00169 0.01194 0.01351 2.92311 R35 2.07421 -0.00110 -0.00254 -0.00274 -0.00529 2.06892 R36 2.06987 -0.00170 -0.00100 -0.00222 -0.00322 2.06665 R37 2.76752 -0.00578 -0.00255 -0.00887 -0.01143 2.75609 R38 2.54530 0.00085 0.00119 0.00209 0.00327 2.54857 R39 2.05814 -0.00312 -0.00123 -0.00499 -0.00622 2.05192 R40 2.05232 -0.00305 -0.00131 -0.00492 -0.00623 2.04609 A1 1.73674 0.00138 0.00122 0.00400 0.00524 1.74198 A2 1.79678 0.00063 0.00454 0.00036 0.00491 1.80169 A3 2.00227 -0.00154 -0.00407 -0.00335 -0.00744 1.99483 A4 1.78480 -0.00115 -0.00384 -0.00454 -0.00838 1.77642 A5 2.05468 -0.00015 -0.00038 -0.00213 -0.00249 2.05219 A6 2.04379 0.00099 0.00287 0.00558 0.00845 2.05223 A7 1.75857 0.00001 -0.00301 0.00396 0.00096 1.75953 A8 1.81009 0.00015 -0.00293 0.00545 0.00251 1.81259 A9 1.98818 0.00209 0.00509 0.00603 0.01112 1.99930 A10 1.79298 0.00127 0.00428 -0.00208 0.00218 1.79515 A11 2.04716 -0.00241 -0.00408 -0.00932 -0.01341 2.03375 A12 2.03015 -0.00085 0.00021 -0.00244 -0.00227 2.02788 A13 2.20507 -0.00394 -0.00480 -0.01508 -0.01988 2.18519 A14 2.10664 -0.00371 -0.00859 -0.00798 -0.01657 2.09008 A15 1.90238 0.00302 0.00616 0.01620 0.02236 1.92474 A16 1.98006 -0.00037 -0.00123 0.00216 0.00093 1.98099 A17 1.93877 -0.00085 -0.00028 -0.00224 -0.00252 1.93625 A18 1.86186 -0.00401 -0.00826 -0.03094 -0.03919 1.82267 A19 1.89214 -0.00009 -0.00094 0.00336 0.00242 1.89456 A20 1.90245 0.00021 0.00243 0.00551 0.00696 1.90941 A21 2.08211 0.00246 0.00131 -0.00105 0.00025 2.08235 A22 2.08801 -0.00185 -0.00124 -0.00033 -0.00159 2.08642 A23 2.10802 -0.00064 -0.00019 0.00084 0.00065 2.10867 A24 2.25612 -0.00077 -0.00106 -0.00426 -0.00533 2.25079 A25 1.99964 0.00074 0.00109 0.00374 0.00478 2.00442 A26 2.02644 0.00005 0.00018 0.00090 0.00103 2.02747 A27 1.88938 0.00124 0.00128 0.00483 0.00612 1.89550 A28 1.90874 0.00017 -0.00064 0.00467 0.00405 1.91279 A29 1.90195 -0.00047 -0.00020 -0.00190 -0.00209 1.89986 A30 1.92649 -0.00117 -0.00224 -0.00608 -0.00832 1.91817 A31 1.92395 -0.00028 0.00045 -0.00227 -0.00184 1.92211 A32 1.91296 0.00052 0.00134 0.00089 0.00222 1.91518 A33 1.90164 -0.00011 -0.00631 -0.00273 -0.00897 1.89267 A34 1.86641 -0.00002 0.00267 0.00954 0.01196 1.87836 A35 1.94216 -0.00054 0.00127 -0.00813 -0.00680 1.93536 A36 2.03905 0.00156 0.00108 -0.00028 0.00103 2.04008 A37 1.84832 -0.00058 0.00174 0.00209 0.00376 1.85209 A38 1.86689 -0.00038 -0.00026 -0.00140 -0.00171 1.86518 A39 1.90832 0.00098 0.00376 0.00324 0.00753 1.91585 A40 1.80533 0.00023 0.00454 0.01193 0.01582 1.82115 A41 1.92344 -0.00015 -0.00274 0.00587 0.00321 1.92665 A42 1.99432 -0.00136 -0.00490 -0.01121 -0.01596 1.97836 A43 1.91835 0.00030 -0.00117 -0.00213 -0.00363 1.91472 A44 1.91095 0.00002 0.00078 -0.00636 -0.00565 1.90531 A45 1.85590 -0.00031 0.01725 -0.00319 0.01416 1.87006 A46 1.91136 0.00023 -0.00417 0.00899 0.00471 1.91607 A47 1.94436 -0.00004 -0.00597 0.00146 -0.00462 1.93974 A48 1.79997 -0.00012 0.00104 0.00200 0.00247 1.80244 A49 1.96758 0.00037 -0.00397 -0.00634 -0.01009 1.95750 A50 1.97590 -0.00013 -0.00228 -0.00268 -0.00487 1.97102 A51 1.93469 -0.00092 -0.00707 -0.01618 -0.02285 1.91184 A52 1.96697 0.00046 -0.00190 -0.00506 -0.00644 1.96052 A53 1.97115 -0.00060 -0.00021 -0.01511 -0.01534 1.95581 A54 1.76753 0.00002 0.00465 0.01213 0.01565 1.78318 A55 1.90256 0.00085 0.00359 0.01487 0.01819 1.92074 A56 1.90969 0.00028 0.00166 0.01312 0.01448 1.92418 A57 2.14849 0.00145 -0.00115 0.00102 -0.00021 2.14828 A58 2.14978 -0.00316 -0.00016 -0.00464 -0.00487 2.14490 A59 1.98467 0.00172 0.00160 0.00370 0.00528 1.98995 A60 2.10648 -0.00076 -0.00109 -0.00244 -0.00355 2.10293 A61 2.21831 -0.00008 0.00072 -0.00109 -0.00038 2.21793 A62 1.95838 0.00083 0.00037 0.00357 0.00393 1.96231 A63 2.16148 -0.00040 0.00003 -0.00251 -0.00249 2.15899 A64 1.99086 0.00076 0.00245 0.00477 0.00723 1.99809 A65 2.13082 -0.00036 -0.00249 -0.00225 -0.00474 2.12609 A66 2.09718 -0.00074 -0.00067 -0.00130 -0.00200 2.09519 A67 2.05873 0.00096 0.00194 0.00456 0.00649 2.06522 A68 2.12706 -0.00021 -0.00124 -0.00310 -0.00435 2.12271 D1 -2.19205 -0.00041 0.01641 -0.05197 -0.03557 -2.22762 D2 -0.35880 -0.00109 0.01377 -0.05553 -0.04174 -0.40053 D3 1.88132 -0.00034 0.01828 -0.05031 -0.03205 1.84927 D4 -2.49959 -0.00006 -0.01167 0.01782 0.00614 -2.49345 D5 1.94056 -0.00083 -0.01588 0.01742 0.00156 1.94212 D6 -0.32587 -0.00105 -0.01612 0.01541 -0.00073 -0.32659 D7 1.40842 -0.00206 -0.00803 -0.02525 -0.03324 1.37518 D8 -3.07866 -0.00075 -0.00655 -0.02220 -0.02875 -3.10740 D9 -0.80551 -0.00122 -0.00826 -0.02490 -0.03321 -0.83871 D10 -2.76325 0.00116 0.00345 0.03182 0.03529 -2.72796 D11 1.66823 -0.00024 0.00064 0.03135 0.03200 1.70022 D12 -0.55538 -0.00062 -0.00075 0.02649 0.02571 -0.52967 D13 -0.65457 0.00034 -0.00058 0.01164 0.01107 -0.64350 D14 1.21072 0.00084 -0.00340 0.01802 0.01460 1.22532 D15 -2.82261 -0.00091 -0.00236 0.00643 0.00408 -2.81853 D16 -1.78801 -0.00016 -0.01309 0.05455 0.04146 -1.74655 D17 2.66953 -0.00061 -0.01035 0.04933 0.03899 2.70853 D18 0.40915 0.00211 -0.00866 0.06504 0.05637 0.46552 D19 2.77850 -0.00035 0.00128 -0.01815 -0.01686 2.76164 D20 0.67880 0.00023 0.00360 -0.01642 -0.01284 0.66597 D21 -1.41202 -0.00023 0.00246 -0.01916 -0.01670 -1.42872 D22 -2.55896 0.00088 -0.02848 0.16027 0.13200 -2.42697 D23 -0.62524 0.00069 -0.02071 0.16505 0.14409 -0.48114 D24 1.57414 0.00066 -0.03141 0.16931 0.13794 1.71208 D25 -2.74664 0.00052 0.00993 0.00161 0.01116 -2.73548 D26 1.56943 0.00079 0.00969 -0.00046 0.00947 1.57890 D27 -0.60584 0.00052 0.00914 -0.00200 0.00728 -0.59856 D28 -2.51511 -0.00102 0.00965 0.01166 0.02149 -2.49362 D29 -0.29650 0.00082 0.00871 0.01588 0.02486 -0.27164 D30 1.73650 0.00007 0.01062 0.01545 0.02614 1.76265 D31 2.76484 -0.00159 -0.01814 -0.04641 -0.06441 2.70043 D32 0.63348 -0.00061 -0.01679 -0.04161 -0.05852 0.57496 D33 -1.40794 -0.00068 -0.01889 -0.04328 -0.06202 -1.46996 D34 1.22109 0.00046 0.00666 -0.00134 0.00524 1.22633 D35 -0.89527 -0.00052 0.00740 -0.01161 -0.00414 -0.89942 D36 -2.97138 -0.00056 0.00582 -0.01120 -0.00537 -2.97674 D37 -1.81358 0.00074 0.00805 0.00431 0.01227 -1.80131 D38 2.35325 -0.00025 0.00879 -0.00597 0.00289 2.35613 D39 0.27714 -0.00028 0.00721 -0.00556 0.00166 0.27880 D40 0.10975 -0.00007 -0.00408 -0.00751 -0.01159 0.09816 D41 -3.05519 0.00013 0.00483 -0.00354 0.00130 -3.05389 D42 -3.14003 -0.00043 -0.00554 -0.01330 -0.01885 3.12431 D43 -0.02178 -0.00023 0.00336 -0.00933 -0.00597 -0.02775 D44 3.06217 -0.00002 -0.00225 -0.00188 -0.00412 3.05805 D45 -0.08703 0.00001 -0.00318 -0.00089 -0.00407 -0.09110 D46 0.02912 0.00007 -0.00093 0.00397 0.00305 0.03217 D47 -3.12008 0.00010 -0.00186 0.00496 0.00310 -3.11698 D48 3.13797 0.00034 0.00438 0.00894 0.01331 -3.13190 D49 0.01974 0.00007 -0.00450 0.00488 0.00039 0.02013 D50 -0.05381 0.00067 0.00893 0.01880 0.02774 -0.02607 D51 3.11115 0.00040 0.00004 0.01474 0.01481 3.12596 D52 3.12599 -0.00005 0.00238 -0.00380 -0.00141 3.12458 D53 -0.02003 0.00019 0.00267 0.00456 0.00724 -0.01279 D54 0.03522 -0.00040 -0.00225 -0.01385 -0.01608 0.01914 D55 -3.11079 -0.00016 -0.00196 -0.00549 -0.00743 -3.11822 D56 1.25929 0.00008 -0.00403 -0.02270 -0.02647 1.23282 D57 -3.01042 0.00020 0.00125 -0.01238 -0.01140 -3.02182 D58 -0.85420 -0.00054 -0.00231 -0.03067 -0.03294 -0.88714 D59 -2.93532 0.00036 -0.00533 -0.01763 -0.02272 -2.95803 D60 -0.92184 0.00048 -0.00006 -0.00730 -0.00765 -0.92949 D61 1.23438 -0.00027 -0.00361 -0.02560 -0.02919 1.20519 D62 -0.81954 0.00007 -0.00482 -0.02199 -0.02655 -0.84609 D63 1.19394 0.00018 0.00045 -0.01167 -0.01149 1.18245 D64 -2.93302 -0.00056 -0.00310 -0.02996 -0.03303 -2.96605 D65 1.85263 -0.00046 0.00478 0.02549 0.03027 1.88290 D66 -0.15800 -0.00054 0.00240 0.01586 0.01818 -0.13982 D67 -2.29510 -0.00050 0.00667 0.02126 0.02791 -2.26719 D68 -2.29578 0.00044 -0.00064 0.02927 0.02869 -2.26709 D69 1.97678 0.00036 -0.00302 0.01964 0.01660 1.99338 D70 -0.16033 0.00040 0.00125 0.02504 0.02633 -0.13400 D71 -0.22969 0.00038 0.00205 0.03075 0.03288 -0.19681 D72 -2.24031 0.00030 -0.00033 0.02111 0.02079 -2.21952 D73 1.90576 0.00034 0.00394 0.02651 0.03052 1.93629 D74 -2.78859 0.00015 0.01948 0.05477 0.07444 -2.71416 D75 -0.69771 0.00029 0.01672 0.04837 0.06524 -0.63247 D76 1.31448 0.00094 0.02206 0.07459 0.09686 1.41134 D77 1.42180 -0.00048 0.01449 0.04898 0.06356 1.48536 D78 -2.77050 -0.00034 0.01172 0.04257 0.05437 -2.71613 D79 -0.75831 0.00031 0.01706 0.06880 0.08599 -0.67232 D80 -0.73840 0.00010 0.01904 0.06490 0.08386 -0.65454 D81 1.35248 0.00024 0.01627 0.05849 0.07467 1.42715 D82 -2.91851 0.00089 0.02161 0.08472 0.10629 -2.81222 D83 0.60687 -0.00039 -0.03653 -0.05381 -0.09034 0.51653 D84 -1.46089 0.00047 -0.03009 -0.03959 -0.06965 -1.53054 D85 2.81541 -0.00061 -0.03692 -0.06725 -0.10411 2.71131 D86 2.57729 -0.00071 -0.01813 -0.05284 -0.07107 2.50622 D87 0.50953 0.00015 -0.01168 -0.03861 -0.05039 0.45915 D88 -1.49735 -0.00093 -0.01852 -0.06627 -0.08484 -1.58219 D89 -1.57437 -0.00041 -0.02355 -0.06070 -0.08434 -1.65871 D90 2.64107 0.00044 -0.01710 -0.04648 -0.06366 2.57741 D91 0.63418 -0.00064 -0.02394 -0.07414 -0.09811 0.53607 D92 -3.12346 -0.00007 0.00067 -0.00114 -0.00046 -3.12392 D93 -0.00403 0.00016 0.00178 0.00664 0.00845 0.00441 D94 0.02290 -0.00032 0.00037 -0.01015 -0.00979 0.01311 D95 -3.14086 -0.00009 0.00147 -0.00238 -0.00088 3.14144 D96 -0.02955 0.00021 -0.00110 0.00664 0.00554 -0.02401 D97 3.13510 -0.00004 -0.00230 -0.00154 -0.00381 3.13129 D98 3.12024 0.00018 -0.00010 0.00555 0.00543 3.12567 D99 0.00171 -0.00007 -0.00130 -0.00264 -0.00392 -0.00221 Item Value Threshold Converged? Maximum Force 0.005784 0.002500 NO RMS Force 0.001521 0.001667 YES Maximum Displacement 0.316749 0.010000 NO RMS Displacement 0.075709 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.913699 0.000000 3 O 1.644485 1.637356 0.000000 4 O 1.595527 3.874423 2.478701 0.000000 5 O 1.618068 3.023811 2.557407 2.493611 0.000000 6 O 4.055572 1.596720 2.492281 4.914387 4.534771 7 O 3.693171 1.614629 2.560083 4.108964 3.477531 8 O 6.839727 8.716801 7.272110 5.371312 7.804192 9 O 5.476274 7.821639 6.205504 4.369117 6.679939 10 O 4.497632 6.463400 5.193981 2.917801 4.985390 11 O 1.474039 3.845805 2.621415 2.626100 2.645712 12 O 3.274920 1.475812 2.620508 4.566987 2.895160 13 O 6.487396 8.966602 7.665131 5.186722 6.725755 14 O 9.637199 11.425098 10.574995 8.356322 9.257294 15 N 6.705139 8.632031 7.472404 5.173967 6.925679 16 N 7.881423 9.995560 8.931009 6.552434 7.758406 17 C 2.635496 5.258953 3.768357 1.450322 3.541352 18 C 5.882369 7.792332 6.514611 4.297782 6.403238 19 C 3.881770 6.112659 4.630472 2.404349 4.782601 20 C 6.271666 8.435450 6.984537 4.777113 7.061741 21 C 5.123921 7.545169 6.001384 3.794108 6.056597 22 C 6.882969 9.100987 7.910080 5.480883 6.992651 23 C 8.683400 10.506397 9.579725 7.328045 8.441827 24 C 7.532808 9.119331 8.129432 6.012296 7.599113 25 C 8.457005 10.018176 9.129448 7.011449 8.316630 26 H 2.162503 2.974630 2.877905 3.371383 0.979565 27 H 4.151163 2.176867 2.518094 4.752908 4.877371 28 H 3.828735 2.163432 3.066964 4.229109 3.195043 29 H 6.701225 8.647162 7.132142 5.352180 7.819885 30 H 6.159957 8.632044 7.004599 5.139558 7.330849 31 H 8.214794 10.463450 9.393770 6.994973 8.026387 32 H 2.746318 5.465139 3.888559 2.088921 3.937076 33 H 3.053444 5.775281 4.426371 2.080225 3.515745 34 H 6.348704 7.922995 6.725508 4.757778 6.906896 35 H 3.970333 5.827755 4.339694 2.579546 5.071156 36 H 7.127332 9.414897 7.961489 5.666399 7.833520 37 H 5.256728 7.898651 6.378385 4.054348 6.028313 38 H 7.586763 8.908558 7.968493 6.047386 7.741517 39 H 9.210509 10.541382 9.764954 7.783553 9.000730 6 7 8 9 10 6 O 0.000000 7 O 2.510717 0.000000 8 O 9.193895 8.551135 0.000000 9 O 8.330153 8.140428 2.655915 0.000000 10 O 7.387764 6.156357 3.247174 3.565237 0.000000 11 O 4.724598 4.957245 7.258451 5.398777 5.308802 12 O 2.613869 2.624568 9.760048 8.640484 7.292947 13 O 10.066140 8.819771 4.283168 4.317890 3.073016 14 O 12.669764 10.708343 7.465938 8.583859 6.049365 15 N 9.613716 8.121311 3.564621 4.806217 2.339008 16 N 11.190478 9.517842 5.599895 6.377758 4.186146 17 C 6.217452 5.557063 4.531943 3.196825 2.406836 18 C 8.618426 7.402619 2.388191 3.626711 1.421417 19 C 6.898652 6.144579 3.067362 2.418218 1.431822 20 C 9.141143 8.293450 1.419967 2.467661 2.396609 21 C 8.277459 7.667448 2.428136 1.422776 2.345482 22 C 10.207523 8.735748 4.347694 5.008397 2.992563 23 C 11.690953 9.824182 6.277722 7.444573 4.887768 24 C 10.086671 8.376759 4.408567 6.035393 3.277292 25 C 11.083497 9.204219 5.663839 7.210207 4.424480 26 H 4.467103 3.684762 8.718826 7.454026 5.954387 27 H 0.974052 2.796364 8.558358 7.812362 7.021307 28 H 3.346011 0.974220 8.825928 8.445494 6.168897 29 H 9.036599 8.652362 0.976284 2.001791 3.686561 30 H 9.161250 9.017102 3.151448 0.969612 4.285773 31 H 11.718552 10.079648 6.292939 6.774857 4.867217 32 H 6.275406 6.038796 4.836110 2.919786 3.346485 33 H 6.912754 6.019208 5.019368 3.760988 2.580171 34 H 8.615388 7.390364 2.315717 4.153904 2.080750 35 H 6.386739 5.853751 2.942797 2.509828 2.086660 36 H 10.177782 9.277041 2.082364 3.049898 3.215160 37 H 8.771067 8.086283 3.334446 2.095014 2.768218 38 H 9.748850 8.071721 4.240715 6.140470 3.393757 39 H 11.575795 9.592408 6.426157 8.148785 5.273812 11 12 13 14 15 11 O 0.000000 12 O 3.926502 0.000000 13 O 6.863170 9.475658 0.000000 14 O 10.447860 11.879346 4.574450 0.000000 15 N 7.474038 9.397690 2.309653 4.064625 0.000000 16 N 8.535462 10.490113 2.287812 2.288173 2.337174 17 C 3.026999 5.857322 4.086961 7.833553 4.511425 18 C 6.605657 8.684820 2.799837 5.522249 1.461556 19 C 4.397574 6.947677 3.581187 7.282940 3.506980 20 C 6.682737 9.320572 2.877750 6.430824 2.563785 21 C 5.315623 8.317379 3.022424 7.219722 3.484740 22 C 7.481452 9.684561 1.220907 3.596732 1.404264 23 C 9.500544 11.048779 3.623885 1.218146 2.849492 24 C 8.467935 9.930812 3.552844 3.578033 1.384741 25 C 9.406715 10.721493 4.074812 2.398589 2.410138 26 H 2.813670 2.377088 7.587211 10.087375 7.885437 27 H 4.838179 3.430823 9.809939 12.498152 9.249083 28 H 5.146900 2.694775 8.651023 10.260261 7.994952 29 H 6.946003 9.676334 4.701231 8.268902 4.353906 30 H 5.919360 9.369288 4.398930 8.790524 5.227590 31 H 8.751794 10.841283 2.474200 2.484859 3.244058 32 H 2.594343 6.000042 4.687183 8.737253 5.372126 33 H 3.394941 6.167867 3.504232 7.187958 4.299493 34 H 7.180258 8.948724 3.840687 5.929201 2.055206 35 H 4.528720 6.840527 4.579174 8.082737 4.159745 36 H 7.455543 10.229932 2.547311 6.043192 2.640996 37 H 5.318554 8.500896 2.398972 6.890819 3.591054 38 H 8.602788 9.845337 4.389847 4.511061 2.083923 39 H 10.245767 11.273085 5.157535 2.706733 3.392475 16 17 18 19 20 16 N 0.000000 17 C 5.802430 0.000000 18 C 3.690357 3.618454 0.000000 19 C 5.239073 1.510011 2.328660 0.000000 20 C 4.391917 3.752909 1.546670 2.399126 0.000000 21 C 5.019141 2.545688 2.425576 1.536569 1.546842 22 C 1.382210 4.615061 2.473370 3.927370 3.068319 23 C 1.415130 6.779068 4.307190 6.129780 5.254783 24 C 2.677451 5.600471 2.459574 4.598028 3.713703 25 C 2.388480 6.618518 3.723261 5.770617 4.884558 26 H 8.627702 4.375131 7.372216 5.684671 7.985294 27 H 10.974696 5.988795 8.166219 6.489303 8.631436 28 H 9.192067 5.652305 7.437739 6.310888 8.431593 29 H 6.290092 4.443134 3.111336 3.108306 1.913224 30 H 6.548993 3.856344 4.215440 3.229311 2.879433 31 H 1.015384 6.166189 4.490786 5.779064 5.007473 32 H 6.619164 1.093714 4.395703 2.144946 4.182409 33 H 5.168896 1.094508 3.742963 2.148392 3.979356 34 H 4.390722 4.315055 1.095056 2.937698 2.138735 35 H 6.127668 2.146356 2.794674 1.098935 2.803233 36 H 4.004660 4.530534 2.206370 3.333178 1.094826 37 H 4.616166 2.655008 2.924775 2.170100 2.181656 38 H 3.760572 5.795267 2.573060 4.674799 3.874303 39 H 3.379951 7.518926 4.585285 6.654317 5.793880 21 22 23 24 25 21 C 0.000000 22 C 3.643209 0.000000 23 C 6.081467 2.524469 0.000000 24 C 4.768302 2.425262 2.432196 0.000000 25 C 5.893622 2.853950 1.458459 1.348645 0.000000 26 H 6.914167 7.898856 9.318655 8.558436 9.239832 27 H 7.836723 9.932640 11.468838 9.718230 10.784486 28 H 7.831159 8.524349 9.452242 8.199445 8.909422 29 H 2.314051 4.980397 7.086396 5.307022 6.559068 30 H 1.960151 5.228947 7.701122 6.510779 7.606162 31 H 5.453920 2.029997 2.073845 3.692514 3.310274 32 H 2.742066 5.391979 7.687719 6.538973 7.580500 33 H 2.859527 4.107613 6.218843 5.419497 6.269659 34 H 3.193353 3.341359 4.721605 2.472948 3.820584 35 H 2.162742 4.818115 6.898771 5.085768 6.350208 36 H 2.216087 2.801308 4.939845 3.794120 4.773103 37 H 1.093626 3.316866 5.837901 4.963116 5.915822 38 H 4.997181 3.367099 3.435711 1.085830 2.131174 39 H 6.862661 3.936663 2.190456 2.126597 1.082742 26 27 28 29 30 26 H 0.000000 27 H 4.979188 0.000000 28 H 3.378898 3.734315 0.000000 29 H 8.686661 8.383134 8.994318 0.000000 30 H 8.068638 8.670353 9.294285 2.470146 0.000000 31 H 8.839350 11.555885 9.711224 6.898213 6.834761 32 H 4.616432 6.037276 6.230775 4.525079 3.469800 33 H 4.332654 6.795263 5.943343 5.032729 4.244639 34 H 7.880956 8.083335 7.493581 3.166629 4.822009 35 H 5.941751 5.852856 6.177490 2.870890 3.460345 36 H 8.745905 9.693876 9.357957 2.538581 3.132573 37 H 6.845183 8.430258 8.148041 3.259507 2.218317 38 H 8.709201 9.312737 7.975579 5.171903 6.718453 39 H 9.911682 11.273074 9.275906 7.358257 8.582031 31 32 33 34 35 31 H 0.000000 32 H 6.904522 0.000000 33 H 5.403718 1.789542 0.000000 34 H 5.288209 5.082201 4.608111 0.000000 35 H 6.747299 2.538244 3.052072 3.022637 0.000000 36 H 4.517869 4.911958 4.556969 2.841128 3.862063 37 H 4.865058 2.808482 2.562912 3.886826 3.051959 38 H 4.775079 6.729927 5.804709 2.115542 4.931895 39 H 4.224246 8.510103 7.212951 4.484801 7.141332 36 37 38 39 36 H 0.000000 37 H 2.412872 0.000000 38 H 4.152620 5.405955 0.000000 39 H 5.718287 6.952207 2.488782 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.919909 0.201264 -1.019994 2 15 0 -5.046121 -0.945709 0.608906 3 8 0 -3.886341 0.170811 0.310199 4 8 0 -1.490699 0.285228 -0.315711 5 8 0 -2.946247 -1.333422 -1.532037 6 8 0 -5.996459 -0.132367 1.601303 7 8 0 -4.321452 -2.002648 1.591129 8 8 0 2.679248 2.901810 1.832786 9 8 0 1.153516 3.760061 -0.164570 10 8 0 1.302167 0.266046 0.528739 11 8 0 -3.263088 1.252120 -1.995043 12 8 0 -5.681223 -1.508325 -0.598624 13 8 0 3.539444 0.447068 -1.570130 14 8 0 6.068165 -3.258902 -0.677413 15 7 0 3.563646 -0.326139 0.606120 16 7 0 4.797881 -1.395748 -1.065700 17 6 0 -0.441917 1.091894 -0.909665 18 6 0 2.568649 0.648872 1.048251 19 6 0 0.565083 1.437265 0.161224 20 6 0 2.810770 2.124181 0.651980 21 6 0 1.638695 2.430481 -0.309862 22 6 0 3.934378 -0.364342 -0.747783 23 6 0 5.324741 -2.405872 -0.226259 24 6 0 4.023792 -1.283106 1.494933 25 6 0 4.868221 -2.277504 1.152948 26 1 0 -3.776043 -1.514282 -2.020172 27 1 0 -5.511613 0.450157 2.213159 28 1 0 -4.026298 -2.789747 1.098724 29 1 0 2.188802 3.696305 1.547529 30 1 0 1.640797 4.334661 -0.774930 31 1 0 5.062992 -1.443769 -2.044687 32 1 0 -0.873543 2.007417 -1.324064 33 1 0 0.038562 0.516120 -1.706892 34 1 0 2.569842 0.609520 2.142599 35 1 0 0.047186 1.853981 1.036317 36 1 0 3.791991 2.271740 0.189298 37 1 0 1.927638 2.209086 -1.341131 38 1 0 3.654427 -1.169374 2.509656 39 1 0 5.214328 -3.003001 1.878341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3108257 0.0797080 0.0721548 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2754.7409344987 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44712374 A.U. after 12 cycles Convg = 0.9208D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003481506 RMS 0.000709673 Step number 19 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 4.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00286 0.00431 0.00642 0.00848 Eigenvalues --- 0.01383 0.02025 0.02371 0.02448 0.02593 Eigenvalues --- 0.02614 0.02660 0.02686 0.02786 0.02804 Eigenvalues --- 0.02831 0.03334 0.03648 0.04044 0.04323 Eigenvalues --- 0.04473 0.05177 0.05320 0.05371 0.05415 Eigenvalues --- 0.05422 0.05522 0.05611 0.05753 0.05870 Eigenvalues --- 0.05957 0.06487 0.06511 0.06984 0.07957 Eigenvalues --- 0.08689 0.10252 0.11620 0.13732 0.13826 Eigenvalues --- 0.14178 0.14293 0.14568 0.14919 0.15157 Eigenvalues --- 0.15804 0.15958 0.16000 0.16005 0.16029 Eigenvalues --- 0.16152 0.16226 0.16476 0.17521 0.17914 Eigenvalues --- 0.18486 0.20031 0.20735 0.21496 0.21654 Eigenvalues --- 0.21935 0.22111 0.22414 0.22938 0.23367 Eigenvalues --- 0.23863 0.24630 0.24995 0.25368 0.26032 Eigenvalues --- 0.26446 0.27299 0.28027 0.28480 0.33646 Eigenvalues --- 0.33904 0.34222 0.34303 0.34390 0.34878 Eigenvalues --- 0.36984 0.38056 0.38987 0.41399 0.43230 Eigenvalues --- 0.45682 0.48543 0.49191 0.50241 0.51161 Eigenvalues --- 0.51336 0.51596 0.53076 0.53912 0.56749 Eigenvalues --- 0.61029 0.61306 0.62274 0.66167 0.77022 Eigenvalues --- 0.77189 0.78244 0.92150 0.93643 0.93900 Eigenvalues --- 0.95007 0.96335 0.98411 0.99673 1.00092 Eigenvalues --- 1.028881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.934 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.25817 -0.25817 Cosine: 0.934 > 0.500 Length: 1.071 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.06292959 RMS(Int)= 0.00141656 Iteration 2 RMS(Cart)= 0.00259460 RMS(Int)= 0.00009318 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00009315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10763 -0.00114 0.00018 -0.00254 -0.00236 3.10527 R2 3.01511 -0.00145 -0.00022 -0.00094 -0.00116 3.01395 R3 3.05771 -0.00342 0.00049 -0.00366 -0.00318 3.05453 R4 2.78553 -0.00127 0.00005 -0.00089 -0.00084 2.78469 R5 3.09415 -0.00095 0.00078 -0.00190 -0.00112 3.09304 R6 3.01736 -0.00124 0.00084 0.00024 0.00109 3.01845 R7 3.05121 -0.00249 0.00040 -0.00191 -0.00150 3.04970 R8 2.78888 -0.00100 -0.00058 -0.00117 -0.00175 2.78713 R9 2.74071 -0.00056 -0.00004 -0.00226 -0.00230 2.73841 R10 1.85111 -0.00224 -0.00179 -0.00339 -0.00517 1.84594 R11 1.84069 -0.00204 -0.00144 -0.00261 -0.00405 1.83665 R12 1.84101 -0.00177 -0.00182 -0.00244 -0.00427 1.83674 R13 2.68335 -0.00078 0.00067 -0.00034 0.00032 2.68367 R14 1.84491 0.00073 0.00147 0.00285 0.00432 1.84923 R15 2.68866 0.00165 0.00425 0.00593 0.01018 2.69883 R16 1.83230 0.00018 0.00004 0.00018 0.00022 1.83252 R17 2.68609 -0.00005 0.00260 0.00244 0.00504 2.69113 R18 2.70575 -0.00128 -0.00187 -0.00467 -0.00663 2.69912 R19 2.30718 0.00082 0.00191 0.00195 0.00386 2.31104 R20 2.30196 0.00007 0.00064 0.00089 0.00153 2.30349 R21 2.76194 0.00103 0.00016 0.00227 0.00244 2.76438 R22 2.65367 -0.00140 -0.00336 -0.00386 -0.00722 2.64646 R23 2.61678 -0.00109 -0.00143 -0.00221 -0.00365 2.61314 R24 2.61200 -0.00189 -0.00257 -0.00355 -0.00612 2.60588 R25 2.67421 -0.00094 -0.00044 -0.00144 -0.00188 2.67233 R26 1.91880 -0.00094 -0.00150 -0.00172 -0.00321 1.91559 R27 2.85351 0.00022 0.00053 0.00105 0.00158 2.85508 R28 2.06682 -0.00006 -0.00023 0.00020 -0.00003 2.06679 R29 2.06832 -0.00001 0.00026 0.00022 0.00048 2.06880 R30 2.92278 0.00116 -0.00439 0.00360 -0.00071 2.92208 R31 2.06936 -0.00000 -0.00007 -0.00020 -0.00027 2.06908 R32 2.90370 -0.00043 0.00037 -0.00136 -0.00101 2.90268 R33 2.07669 0.00035 0.00015 0.00146 0.00161 2.07830 R34 2.92311 -0.00012 0.00349 -0.00022 0.00330 2.92641 R35 2.06892 0.00030 -0.00136 -0.00018 -0.00155 2.06737 R36 2.06665 -0.00092 -0.00083 -0.00314 -0.00398 2.06268 R37 2.75609 -0.00206 -0.00295 -0.00478 -0.00773 2.74836 R38 2.54857 0.00017 0.00084 0.00113 0.00197 2.55054 R39 2.05192 -0.00094 -0.00160 -0.00195 -0.00356 2.04837 R40 2.04609 -0.00081 -0.00161 -0.00176 -0.00337 2.04272 A1 1.74198 0.00031 0.00135 0.00261 0.00397 1.74595 A2 1.80169 -0.00072 0.00127 -0.00325 -0.00198 1.79970 A3 1.99483 -0.00005 -0.00192 -0.00433 -0.00625 1.98858 A4 1.77642 0.00032 -0.00216 -0.00096 -0.00312 1.77330 A5 2.05219 0.00013 -0.00064 0.00137 0.00073 2.05292 A6 2.05223 -0.00001 0.00218 0.00414 0.00632 2.05856 A7 1.75953 0.00071 0.00025 0.00457 0.00482 1.76435 A8 1.81259 -0.00013 0.00065 -0.00380 -0.00317 1.80942 A9 1.99930 -0.00004 0.00287 0.00042 0.00330 2.00260 A10 1.79515 0.00034 0.00056 0.00521 0.00577 1.80092 A11 2.03375 -0.00035 -0.00346 -0.00478 -0.00824 2.02551 A12 2.02788 -0.00036 -0.00059 -0.00065 -0.00125 2.02663 A13 2.18519 -0.00268 -0.00513 -0.00474 -0.00987 2.17532 A14 2.09008 -0.00060 -0.00428 -0.00304 -0.00732 2.08276 A15 1.92474 -0.00024 0.00577 0.00565 0.01142 1.93616 A16 1.98099 -0.00022 0.00024 0.00055 0.00079 1.98178 A17 1.93625 -0.00020 -0.00065 0.00029 -0.00036 1.93589 A18 1.82267 0.00348 -0.01012 0.02121 0.01109 1.83376 A19 1.89456 -0.00045 0.00062 -0.00480 -0.00418 1.89038 A20 1.90941 0.00036 0.00180 0.00427 0.00526 1.91467 A21 2.08235 0.00002 0.00006 -0.00024 -0.00019 2.08217 A22 2.08642 0.00025 -0.00041 0.00052 0.00010 2.08651 A23 2.10867 -0.00028 0.00017 -0.00101 -0.00086 2.10781 A24 2.25079 -0.00027 -0.00138 -0.00154 -0.00293 2.24786 A25 2.00442 0.00035 0.00123 0.00215 0.00337 2.00779 A26 2.02747 -0.00007 0.00027 -0.00046 -0.00022 2.02725 A27 1.89550 0.00031 0.00158 0.00209 0.00367 1.89916 A28 1.91279 -0.00005 0.00105 -0.00144 -0.00039 1.91240 A29 1.89986 -0.00006 -0.00054 0.00113 0.00059 1.90045 A30 1.91817 -0.00025 -0.00215 -0.00314 -0.00529 1.91288 A31 1.92211 -0.00018 -0.00047 -0.00079 -0.00127 1.92084 A32 1.91518 0.00024 0.00057 0.00218 0.00275 1.91793 A33 1.89267 0.00068 -0.00232 0.00284 0.00059 1.89325 A34 1.87836 -0.00062 0.00309 0.00107 0.00385 1.88221 A35 1.93536 -0.00035 -0.00176 -0.00734 -0.00902 1.92635 A36 2.04008 0.00042 0.00027 0.00601 0.00642 2.04650 A37 1.85209 -0.00044 0.00097 -0.00346 -0.00255 1.84954 A38 1.86518 0.00027 -0.00044 -0.00003 -0.00045 1.86473 A39 1.91585 -0.00010 0.00194 0.00030 0.00253 1.91837 A40 1.82115 0.00063 0.00408 0.00834 0.01210 1.83324 A41 1.92665 0.00003 0.00083 0.00484 0.00572 1.93237 A42 1.97836 -0.00068 -0.00412 -0.00785 -0.01188 1.96647 A43 1.91472 0.00035 -0.00094 -0.00013 -0.00129 1.91343 A44 1.90531 -0.00022 -0.00146 -0.00491 -0.00645 1.89885 A45 1.87006 0.00002 0.00365 0.01071 0.01444 1.88449 A46 1.91607 -0.00014 0.00122 -0.00447 -0.00323 1.91284 A47 1.93974 0.00016 -0.00119 0.00094 -0.00034 1.93940 A48 1.80244 0.00004 0.00064 -0.00166 -0.00132 1.80112 A49 1.95750 0.00022 -0.00260 0.00058 -0.00197 1.95553 A50 1.97102 -0.00030 -0.00126 -0.00553 -0.00672 1.96431 A51 1.91184 0.00003 -0.00590 -0.00142 -0.00716 1.90468 A52 1.96052 0.00017 -0.00166 -0.00532 -0.00679 1.95373 A53 1.95581 -0.00025 -0.00396 -0.00420 -0.00815 1.94766 A54 1.78318 -0.00033 0.00404 -0.00015 0.00341 1.78659 A55 1.92074 0.00054 0.00470 0.01089 0.01553 1.93627 A56 1.92418 -0.00014 0.00374 0.00103 0.00460 1.92878 A57 2.14828 0.00043 -0.00005 0.00090 0.00084 2.14913 A58 2.14490 -0.00104 -0.00126 -0.00309 -0.00435 2.14055 A59 1.98995 0.00060 0.00136 0.00217 0.00352 1.99347 A60 2.10293 -0.00021 -0.00092 -0.00068 -0.00160 2.10134 A61 2.21793 -0.00007 -0.00010 -0.00023 -0.00033 2.21760 A62 1.96231 0.00028 0.00101 0.00093 0.00194 1.96425 A63 2.15899 -0.00022 -0.00064 -0.00044 -0.00110 2.15789 A64 1.99809 -0.00004 0.00187 -0.00008 0.00179 1.99987 A65 2.12609 0.00026 -0.00122 0.00053 -0.00069 2.12540 A66 2.09519 -0.00011 -0.00052 -0.00030 -0.00083 2.09435 A67 2.06522 0.00015 0.00168 0.00144 0.00311 2.06832 A68 2.12271 -0.00003 -0.00112 -0.00109 -0.00222 2.12049 D1 -2.22762 0.00006 -0.00918 0.04228 0.03310 -2.19452 D2 -0.40053 0.00032 -0.01078 0.04124 0.03046 -0.37007 D3 1.84927 -0.00028 -0.00827 0.04117 0.03290 1.88217 D4 -2.49345 -0.00095 0.00159 -0.05666 -0.05508 -2.54853 D5 1.94212 -0.00036 0.00040 -0.05371 -0.05330 1.88882 D6 -0.32659 -0.00071 -0.00019 -0.05939 -0.05957 -0.38617 D7 1.37518 -0.00146 -0.00858 -0.05194 -0.06052 1.31466 D8 -3.10740 -0.00123 -0.00742 -0.05032 -0.05774 3.11804 D9 -0.83871 -0.00079 -0.00857 -0.04637 -0.05494 -0.89366 D10 -2.72796 0.00068 0.00911 0.00921 0.01832 -2.70964 D11 1.70022 0.00013 0.00826 0.00327 0.01153 1.71175 D12 -0.52967 0.00072 0.00664 0.00675 0.01338 -0.51629 D13 -0.64350 0.00012 0.00286 -0.00547 -0.00263 -0.64613 D14 1.22532 0.00028 0.00377 -0.00674 -0.00297 1.22235 D15 -2.81853 -0.00015 0.00105 -0.00662 -0.00556 -2.82409 D16 -1.74655 0.00076 0.01070 -0.02629 -0.01559 -1.76214 D17 2.70853 -0.00008 0.01007 -0.03169 -0.02162 2.68691 D18 0.46552 0.00035 0.01455 -0.02922 -0.01466 0.45086 D19 2.76164 -0.00018 -0.00435 0.00411 -0.00024 2.76140 D20 0.66597 -0.00002 -0.00331 0.00752 0.00420 0.67017 D21 -1.42872 -0.00025 -0.00431 0.00504 0.00073 -1.42799 D22 -2.42697 0.00046 0.03408 0.00948 0.04369 -2.38328 D23 -0.48114 0.00046 0.03720 0.01087 0.04796 -0.43319 D24 1.71208 0.00007 0.03561 0.00112 0.03672 1.74880 D25 -2.73548 0.00025 0.00288 0.10985 0.11258 -2.62290 D26 1.57890 0.00054 0.00244 0.11384 0.11640 1.69530 D27 -0.59856 0.00079 0.00188 0.11988 0.12180 -0.47677 D28 -2.49362 0.00008 0.00555 0.03165 0.03728 -2.45634 D29 -0.27164 0.00063 0.00642 0.04167 0.04822 -0.22342 D30 1.76265 0.00041 0.00675 0.03826 0.04501 1.80766 D31 2.70043 -0.00070 -0.01663 -0.03686 -0.05344 2.64699 D32 0.57496 -0.00020 -0.01511 -0.03256 -0.04774 0.52722 D33 -1.46996 -0.00031 -0.01601 -0.03371 -0.04969 -1.51965 D34 1.22633 -0.00023 0.00135 -0.01609 -0.01484 1.21149 D35 -0.89942 -0.00025 -0.00107 -0.02404 -0.02502 -0.92444 D36 -2.97674 -0.00053 -0.00139 -0.02512 -0.02649 -3.00323 D37 -1.80131 0.00001 0.00317 -0.00880 -0.00574 -1.80705 D38 2.35613 -0.00001 0.00074 -0.01675 -0.01592 2.34021 D39 0.27880 -0.00029 0.00043 -0.01783 -0.01738 0.26142 D40 0.09816 0.00013 -0.00299 -0.00118 -0.00418 0.09398 D41 -3.05389 -0.00013 0.00033 -0.00300 -0.00267 -3.05656 D42 3.12431 -0.00008 -0.00487 -0.00846 -0.01333 3.11098 D43 -0.02775 -0.00034 -0.00154 -0.01028 -0.01182 -0.03957 D44 3.05805 -0.00004 -0.00106 -0.00099 -0.00207 3.05598 D45 -0.09110 -0.00005 -0.00105 -0.00126 -0.00232 -0.09341 D46 0.03217 0.00018 0.00079 0.00635 0.00713 0.03929 D47 -3.11698 0.00018 0.00080 0.00608 0.00688 -3.11010 D48 -3.13190 0.00002 0.00344 0.00658 0.01001 -3.12189 D49 0.02013 0.00026 0.00010 0.00836 0.00847 0.02860 D50 -0.02607 0.00016 0.00716 0.01179 0.01895 -0.00712 D51 3.12596 0.00041 0.00382 0.01357 0.01742 -3.13981 D52 3.12458 0.00009 -0.00036 0.00399 0.00364 3.12821 D53 -0.01279 -0.00002 0.00187 -0.00174 0.00014 -0.01265 D54 0.01914 -0.00007 -0.00415 -0.00132 -0.00545 0.01369 D55 -3.11822 -0.00018 -0.00192 -0.00704 -0.00895 -3.12717 D56 1.23282 -0.00000 -0.00683 0.01322 0.00651 1.23933 D57 -3.02182 0.00030 -0.00294 0.01903 0.01596 -3.00586 D58 -0.88714 -0.00020 -0.00850 0.00711 -0.00138 -0.88852 D59 -2.95803 -0.00003 -0.00587 0.01087 0.00512 -2.95292 D60 -0.92949 0.00027 -0.00198 0.01668 0.01457 -0.91493 D61 1.20519 -0.00022 -0.00754 0.00476 -0.00278 1.20241 D62 -0.84609 -0.00001 -0.00686 0.01105 0.00432 -0.84177 D63 1.18245 0.00029 -0.00297 0.01686 0.01377 1.19622 D64 -2.96605 -0.00020 -0.00853 0.00494 -0.00357 -2.96963 D65 1.88290 -0.00071 0.00782 -0.03348 -0.02570 1.85720 D66 -0.13982 -0.00058 0.00469 -0.03211 -0.02744 -0.16725 D67 -2.26719 -0.00036 0.00721 -0.02472 -0.01752 -2.28471 D68 -2.26709 -0.00002 0.00741 -0.02470 -0.01729 -2.28438 D69 1.99338 0.00011 0.00428 -0.02333 -0.01903 1.97435 D70 -0.13400 0.00033 0.00680 -0.01594 -0.00911 -0.14311 D71 -0.19681 -0.00012 0.00849 -0.02542 -0.01690 -0.21370 D72 -2.21952 0.00001 0.00537 -0.02405 -0.01863 -2.23816 D73 1.93629 0.00023 0.00788 -0.01665 -0.00872 1.92757 D74 -2.71416 -0.00008 0.01922 0.01714 0.03645 -2.67770 D75 -0.63247 -0.00004 0.01684 0.01031 0.02726 -0.60521 D76 1.41134 -0.00014 0.02501 0.01609 0.04122 1.45257 D77 1.48536 0.00001 0.01641 0.01565 0.03212 1.51749 D78 -2.71613 0.00005 0.01404 0.00882 0.02293 -2.69321 D79 -0.67232 -0.00006 0.02220 0.01460 0.03689 -0.63543 D80 -0.65454 0.00019 0.02165 0.02484 0.04641 -0.60813 D81 1.42715 0.00022 0.01928 0.01801 0.03722 1.46437 D82 -2.81222 0.00012 0.02744 0.02379 0.05118 -2.76104 D83 0.51653 0.00009 -0.02332 -0.00239 -0.02570 0.49083 D84 -1.53054 0.00017 -0.01798 0.00177 -0.01619 -1.54673 D85 2.71131 -0.00021 -0.02688 -0.01111 -0.03794 2.67336 D86 2.50622 0.00008 -0.01835 0.00714 -0.01123 2.49498 D87 0.45915 0.00016 -0.01301 0.01130 -0.00172 0.45743 D88 -1.58219 -0.00023 -0.02190 -0.00157 -0.02347 -1.60567 D89 -1.65871 0.00022 -0.02177 0.00382 -0.01799 -1.67670 D90 2.57741 0.00030 -0.01643 0.00799 -0.00848 2.56893 D91 0.53607 -0.00009 -0.02533 -0.00489 -0.03023 0.50584 D92 -3.12392 -0.00027 -0.00012 -0.00940 -0.00951 -3.13343 D93 0.00441 -0.00014 0.00218 -0.00518 -0.00299 0.00142 D94 0.01311 -0.00015 -0.00253 -0.00321 -0.00573 0.00738 D95 3.14144 -0.00002 -0.00023 0.00100 0.00079 -3.14096 D96 -0.02401 0.00007 0.00143 0.00095 0.00237 -0.02164 D97 3.13129 -0.00006 -0.00098 -0.00342 -0.00439 3.12690 D98 3.12567 0.00008 0.00140 0.00124 0.00263 3.12830 D99 -0.00221 -0.00005 -0.00101 -0.00313 -0.00413 -0.00634 Item Value Threshold Converged? Maximum Force 0.003482 0.002500 NO RMS Force 0.000710 0.001667 YES Maximum Displacement 0.300224 0.010000 NO RMS Displacement 0.063579 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.904580 0.000000 3 O 1.643238 1.636764 0.000000 4 O 1.594914 3.857643 2.481406 0.000000 5 O 1.616388 2.997364 2.553108 2.488660 0.000000 6 O 4.051763 1.597295 2.497220 4.925669 4.509074 7 O 3.687550 1.613833 2.555813 4.080666 3.480801 8 O 6.862772 8.793030 7.350852 5.397550 7.812877 9 O 5.460355 7.843088 6.232675 4.361959 6.644221 10 O 4.503953 6.452818 5.210225 2.925872 4.983352 11 O 1.473595 3.846663 2.614704 2.625774 2.648914 12 O 3.261208 1.474886 2.621999 4.535950 2.838336 13 O 6.356776 8.822079 7.566128 5.087145 6.545789 14 O 9.565982 11.311291 10.519292 8.310592 9.146486 15 N 6.684982 8.608007 7.481396 5.164760 6.881269 16 N 7.787770 9.870228 8.859173 6.486807 7.619265 17 C 2.628332 5.248625 3.783976 1.449106 3.502900 18 C 5.892542 7.813560 6.558144 4.313173 6.396913 19 C 3.880372 6.122037 4.658486 2.407220 4.764467 20 C 6.270232 8.461468 7.027082 4.784849 7.037991 21 C 5.105571 7.549688 6.022991 3.788003 6.013676 22 C 6.798149 8.997419 7.851679 5.419072 6.866673 23 C 8.621183 10.411429 9.536463 7.287187 8.343687 24 C 7.540027 9.124112 8.164574 6.024771 7.590674 25 C 8.443375 9.988531 9.139007 7.007715 8.281678 26 H 2.166837 2.910441 2.849790 3.368945 0.976827 27 H 4.156397 2.176326 2.525951 4.784037 4.868992 28 H 3.830596 2.160848 3.068340 4.196191 3.210174 29 H 6.692079 8.692210 7.176592 5.347030 7.797046 30 H 6.059879 8.580767 6.959156 5.071811 7.209724 31 H 8.094978 10.303595 9.294062 6.911746 7.851970 32 H 2.737311 5.478274 3.919695 2.087575 3.891954 33 H 3.045910 5.735622 4.426178 2.079785 3.458695 34 H 6.392437 7.992256 6.809382 4.799594 6.939832 35 H 3.971690 5.866670 4.382160 2.583455 5.071159 36 H 7.108188 9.421651 7.988518 5.662094 7.785868 37 H 5.228806 7.882575 6.384989 4.049820 5.972479 38 H 7.635685 8.971994 8.050865 6.093032 7.785339 39 H 9.216065 10.535089 9.793673 7.793805 8.992463 6 7 8 9 10 6 O 0.000000 7 O 2.516303 0.000000 8 O 9.348136 8.607499 0.000000 9 O 8.414123 8.137425 2.639094 0.000000 10 O 7.424364 6.123229 3.249247 3.562483 0.000000 11 O 4.716424 4.956909 7.253571 5.364914 5.314124 12 O 2.606920 2.622092 9.799138 8.637849 7.254982 13 O 9.985992 8.670011 4.315954 4.323881 3.056964 14 O 12.614016 10.593548 7.487862 8.580448 6.050200 15 N 9.653505 8.085271 3.586307 4.805823 2.342706 16 N 11.127071 9.388448 5.625135 6.376358 4.181628 17 C 6.250935 5.526933 4.541889 3.202047 2.406831 18 C 8.703176 7.406373 2.400641 3.624236 1.424086 19 C 6.961341 6.131996 3.079773 2.415960 1.428314 20 C 9.237250 8.300548 1.420139 2.467896 2.401769 21 C 8.343766 7.652707 2.426976 1.428161 2.353273 22 C 10.167594 8.623888 4.375240 5.011178 2.985483 23 C 11.656287 9.724998 6.299582 7.440929 4.886420 24 C 10.154165 8.371842 4.426144 6.032055 3.282031 25 C 11.115161 9.168009 5.685548 7.208078 4.428430 26 H 4.392486 3.652695 8.732984 7.434586 5.954695 27 H 0.971912 2.801194 8.751353 7.926110 7.089648 28 H 3.344617 0.971963 8.849997 8.420658 6.115740 29 H 9.158196 8.674688 0.978572 1.976869 3.670096 30 H 9.176292 8.958951 3.201862 0.969729 4.288364 31 H 11.618879 9.919472 6.316443 6.773825 4.863280 32 H 6.334820 6.031313 4.839622 2.918370 3.342568 33 H 6.915135 5.958451 5.016453 3.779270 2.578992 34 H 8.753115 7.440457 2.335414 4.155996 2.076636 35 H 6.480884 5.874971 2.976551 2.482098 2.088294 36 H 10.257619 9.268496 2.081647 3.052411 3.223918 37 H 8.809583 8.059225 3.327399 2.092464 2.808044 38 H 9.875876 8.125575 4.252890 6.136973 3.401820 39 H 11.629344 9.581564 6.442401 8.143443 5.277405 11 12 13 14 15 11 O 0.000000 12 O 3.941961 0.000000 13 O 6.739295 9.270557 0.000000 14 O 10.382831 11.693400 4.569269 0.000000 15 N 7.448926 9.322884 2.308514 4.060865 0.000000 16 N 8.448823 10.297347 2.283979 2.286939 2.333917 17 C 3.028742 5.821815 3.975606 7.765287 4.476394 18 C 6.604130 8.665322 2.798226 5.519903 1.462845 19 C 4.388041 6.929858 3.530374 7.259384 3.497908 20 C 6.665035 9.306421 2.905691 6.434991 2.569583 21 C 5.284889 8.288036 3.008862 7.206450 3.479619 22 C 7.401710 9.521741 1.222950 3.591755 1.400445 23 C 9.442510 10.887333 3.619158 1.218955 2.845000 24 C 8.466868 9.884199 3.549785 3.575976 1.382812 25 C 9.389744 10.633573 4.071204 2.395364 2.408638 26 H 2.844819 2.283975 7.417458 9.969256 7.841739 27 H 4.827793 3.424505 9.783190 12.500050 9.335024 28 H 5.160081 2.688205 8.467315 10.106553 7.925117 29 H 6.910245 9.690258 4.735089 8.292352 4.371641 30 H 5.784735 9.280954 4.422686 8.814640 5.259152 31 H 8.642028 10.608174 2.470192 2.481800 3.239881 32 H 2.584952 5.989537 4.564059 8.655655 5.329886 33 H 3.419162 6.097670 3.363148 7.086276 4.236880 34 H 7.206071 8.978220 3.841787 5.923746 2.054297 35 H 4.503241 6.855361 4.548647 8.090193 4.182544 36 H 7.420779 10.189899 2.603140 6.051762 2.647478 37 H 5.279071 8.446671 2.393679 6.888454 3.598982 38 H 8.635895 9.862529 4.386344 4.506834 2.081896 39 H 10.245339 11.209960 5.152129 2.704946 3.388454 16 17 18 19 20 16 N 0.000000 17 C 5.719353 0.000000 18 C 3.687706 3.610955 0.000000 19 C 5.206167 1.510846 2.332295 0.000000 20 C 4.402629 3.746295 1.546296 2.403371 0.000000 21 C 5.005018 2.535943 2.425385 1.536033 1.548589 22 C 1.378974 4.536308 2.471084 3.894619 3.085047 23 C 1.414138 6.714769 4.303946 6.106804 5.258859 24 C 2.674856 5.580011 2.459115 4.597365 3.711712 25 C 2.385784 6.583494 3.723554 5.763643 4.886077 26 H 8.488891 4.355640 7.367971 5.675721 7.969785 27 H 10.967428 6.050557 8.291109 6.583477 8.768158 28 H 9.024784 5.605598 7.411277 6.277614 8.407919 29 H 6.316236 4.435339 3.115118 3.098937 1.922730 30 H 6.572247 3.796375 4.244464 3.205424 2.929520 31 H 1.013684 6.070146 4.487459 5.740590 5.018879 32 H 6.523697 1.093699 4.382596 2.141833 4.166076 33 H 5.053025 1.094763 3.716077 2.148397 3.961815 34 H 4.386923 4.329392 1.094910 2.956149 2.137966 35 H 6.121837 2.146789 2.827197 1.099788 2.823958 36 H 4.026768 4.509607 2.204014 3.331133 1.094007 37 H 4.612802 2.643401 2.938671 2.179275 2.184970 38 H 3.756165 5.801397 2.573367 4.688808 3.866791 39 H 3.376648 7.493204 4.583008 6.651149 5.789625 21 22 23 24 25 21 C 0.000000 22 C 3.633004 0.000000 23 C 6.068687 2.518891 0.000000 24 C 4.763296 2.419669 2.428919 0.000000 25 C 5.886961 2.848374 1.454370 1.349686 0.000000 26 H 6.885316 7.777745 9.215643 8.544969 9.197963 27 H 7.939134 9.944792 11.488934 9.830832 10.865244 28 H 7.791562 8.377018 9.314905 8.160078 8.836817 29 H 2.309142 5.007753 7.108554 5.320547 6.578700 30 H 1.962198 5.257137 7.727015 6.543406 7.638814 31 H 5.437884 2.027883 2.071476 3.688393 3.305394 32 H 2.718281 5.303939 7.612318 6.512242 7.537718 33 H 2.853406 3.998731 6.121130 5.367900 6.200840 34 H 3.200377 3.338566 4.715358 2.468159 3.817171 35 H 2.158133 4.811246 6.907473 5.122250 6.380038 36 H 2.212278 2.833284 4.948833 3.788552 4.773319 37 H 1.091523 3.319317 5.836876 4.970789 5.921152 38 H 4.996509 3.360669 3.430251 1.083949 2.130123 39 H 6.854787 3.929292 2.187296 2.124741 1.080962 26 27 28 29 30 26 H 0.000000 27 H 4.921164 0.000000 28 H 3.365371 3.735640 0.000000 29 H 8.671880 8.540350 8.987671 0.000000 30 H 7.960076 8.723380 9.213020 2.525766 0.000000 31 H 8.665881 11.515466 9.513019 6.924630 6.852344 32 H 4.595832 6.122462 6.206404 4.513310 3.375366 33 H 4.302241 6.829481 5.863087 5.022895 4.201118 34 H 7.911733 8.260280 7.510658 3.175797 4.864474 35 H 5.943948 5.975931 6.179966 2.863113 3.421059 36 H 8.707659 9.818355 9.316162 2.560349 3.195129 37 H 6.806071 8.505857 8.098957 3.249129 2.184811 38 H 8.745680 9.480380 7.996142 5.178640 6.753583 39 H 9.893853 11.373663 9.229798 7.372519 8.613546 31 32 33 34 35 31 H 0.000000 32 H 6.792168 0.000000 33 H 5.276406 1.791467 0.000000 34 H 5.283735 5.095630 4.597176 0.000000 35 H 6.731416 2.532973 3.052570 3.080485 0.000000 36 H 4.542605 4.876674 4.523336 2.835545 3.876818 37 H 4.858427 2.763835 2.564356 3.902250 3.048725 38 H 4.769210 6.731953 5.779401 2.110492 4.987033 39 H 4.219062 8.477298 7.152821 4.477830 7.177203 36 37 38 39 36 H 0.000000 37 H 2.404958 0.000000 38 H 4.136857 5.417010 0.000000 39 H 5.710150 6.956487 2.485224 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.905351 0.235648 -0.989812 2 15 0 -5.020999 -0.965098 0.597268 3 8 0 -3.895587 0.190756 0.320779 4 8 0 -1.487649 0.321275 -0.264180 5 8 0 -2.913303 -1.295360 -1.508138 6 8 0 -6.044236 -0.178726 1.538522 7 8 0 -4.285918 -1.977038 1.617117 8 8 0 2.753090 2.974748 1.762827 9 8 0 1.178110 3.773245 -0.198463 10 8 0 1.305517 0.305318 0.606851 11 8 0 -3.242447 1.294259 -1.957898 12 8 0 -5.594469 -1.571664 -0.618668 13 8 0 3.421059 0.352331 -1.599345 14 8 0 5.965667 -3.330805 -0.684091 15 7 0 3.562889 -0.321208 0.604166 16 7 0 4.691967 -1.473611 -1.082344 17 6 0 -0.419934 1.083429 -0.879821 18 6 0 2.602442 0.685589 1.055627 19 6 0 0.583725 1.462954 0.183797 20 6 0 2.847455 2.146753 0.612908 21 6 0 1.655655 2.434055 -0.333240 22 6 0 3.856822 -0.424342 -0.761195 23 6 0 5.250053 -2.454570 -0.230262 24 6 0 4.053393 -1.248246 1.505374 25 6 0 4.866039 -2.269077 1.160176 26 1 0 -3.750836 -1.504756 -1.965176 27 1 0 -5.610912 0.430659 2.159402 28 1 0 -3.956960 -2.762961 1.149331 29 1 0 2.228490 3.749463 1.476096 30 1 0 1.578250 4.311333 -0.898980 31 1 0 4.914270 -1.558910 -2.067667 32 1 0 -0.831482 1.988472 -1.335568 33 1 0 0.060152 0.465943 -1.645806 34 1 0 2.645775 0.674089 2.149619 35 1 0 0.063463 1.929024 1.033292 36 1 0 3.815211 2.268903 0.117551 37 1 0 1.923669 2.205225 -1.366307 38 1 0 3.739293 -1.090323 2.530726 39 1 0 5.240314 -2.966670 1.896219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3072748 0.0807557 0.0726460 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2759.0280131150 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44770086 A.U. after 12 cycles Convg = 0.8045D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003180935 RMS 0.000587065 Step number 20 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00288 0.00397 0.00550 0.00902 Eigenvalues --- 0.01350 0.02001 0.02355 0.02425 0.02576 Eigenvalues --- 0.02595 0.02660 0.02686 0.02786 0.02804 Eigenvalues --- 0.02828 0.03320 0.03556 0.03892 0.04144 Eigenvalues --- 0.04548 0.05200 0.05325 0.05412 0.05413 Eigenvalues --- 0.05474 0.05523 0.05659 0.05772 0.05872 Eigenvalues --- 0.06023 0.06449 0.06588 0.06968 0.07814 Eigenvalues --- 0.08708 0.10531 0.11618 0.13715 0.13841 Eigenvalues --- 0.14113 0.14286 0.14589 0.15047 0.15097 Eigenvalues --- 0.15943 0.15971 0.16002 0.16016 0.16034 Eigenvalues --- 0.16147 0.16326 0.16508 0.17451 0.18004 Eigenvalues --- 0.18617 0.19970 0.20885 0.21611 0.21934 Eigenvalues --- 0.22046 0.22240 0.22411 0.23127 0.23480 Eigenvalues --- 0.24025 0.24625 0.25015 0.25601 0.26223 Eigenvalues --- 0.26504 0.27433 0.28036 0.28377 0.33646 Eigenvalues --- 0.33931 0.34220 0.34304 0.34399 0.34920 Eigenvalues --- 0.37058 0.38474 0.38874 0.42061 0.43577 Eigenvalues --- 0.45396 0.48541 0.49242 0.50090 0.51246 Eigenvalues --- 0.51584 0.52399 0.52857 0.54001 0.56788 Eigenvalues --- 0.60906 0.61034 0.62708 0.65686 0.77060 Eigenvalues --- 0.77221 0.79056 0.92145 0.93688 0.94084 Eigenvalues --- 0.95098 0.96508 0.98387 0.99699 1.00247 Eigenvalues --- 1.032381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.272 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.12688 -0.03762 -0.27725 0.06085 0.12715 Cosine: 0.865 > 0.670 Length: 1.139 GDIIS step was calculated using 5 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.04452430 RMS(Int)= 0.00044969 Iteration 2 RMS(Cart)= 0.00141502 RMS(Int)= 0.00007925 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007925 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10527 0.00119 -0.00194 0.00215 0.00021 3.10548 R2 3.01395 -0.00054 -0.00222 -0.00001 -0.00223 3.01172 R3 3.05453 -0.00315 -0.00367 -0.00195 -0.00562 3.04891 R4 2.78469 -0.00074 -0.00051 -0.00071 -0.00122 2.78347 R5 3.09304 -0.00055 -0.00168 0.00003 -0.00166 3.09138 R6 3.01845 -0.00183 -0.00234 -0.00017 -0.00251 3.01594 R7 3.04970 -0.00216 -0.00326 -0.00076 -0.00402 3.04568 R8 2.78713 0.00099 -0.00045 0.00086 0.00041 2.78754 R9 2.73841 0.00040 -0.00105 0.00094 -0.00012 2.73830 R10 1.84594 0.00078 -0.00196 0.00066 -0.00130 1.84464 R11 1.83665 0.00011 -0.00166 -0.00019 -0.00185 1.83479 R12 1.83674 0.00035 -0.00168 0.00000 -0.00168 1.83506 R13 2.68367 -0.00318 -0.00183 -0.00545 -0.00728 2.67639 R14 1.84923 -0.00133 -0.00023 -0.00173 -0.00196 1.84727 R15 2.69883 -0.00018 0.00056 0.00252 0.00309 2.70192 R16 1.83252 -0.00043 0.00053 -0.00159 -0.00106 1.83146 R17 2.69113 -0.00153 -0.00037 -0.00250 -0.00286 2.68828 R18 2.69912 -0.00018 -0.00145 -0.00100 -0.00253 2.69659 R19 2.31104 -0.00079 0.00058 0.00020 0.00079 2.31183 R20 2.30349 -0.00044 0.00038 -0.00017 0.00021 2.30370 R21 2.76438 0.00016 0.00006 0.00229 0.00235 2.76673 R22 2.64646 0.00048 -0.00146 -0.00038 -0.00184 2.64462 R23 2.61314 0.00044 -0.00077 0.00016 -0.00061 2.61252 R24 2.60588 0.00042 -0.00151 -0.00044 -0.00195 2.60393 R25 2.67233 0.00001 -0.00149 0.00030 -0.00119 2.67114 R26 1.91559 0.00047 -0.00092 0.00022 -0.00070 1.91488 R27 2.85508 0.00037 0.00029 0.00203 0.00232 2.85740 R28 2.06679 0.00005 -0.00024 0.00029 0.00005 2.06684 R29 2.06880 -0.00018 0.00011 -0.00049 -0.00038 2.06842 R30 2.92208 0.00034 -0.00064 0.00153 0.00100 2.92307 R31 2.06908 0.00005 0.00057 -0.00080 -0.00023 2.06885 R32 2.90268 0.00018 -0.00099 0.00124 0.00016 2.90284 R33 2.07830 -0.00017 0.00066 -0.00071 -0.00005 2.07825 R34 2.92641 -0.00029 0.00315 -0.00239 0.00082 2.92723 R35 2.06737 0.00105 0.00011 0.00211 0.00223 2.06960 R36 2.06268 -0.00011 -0.00047 -0.00134 -0.00181 2.06087 R37 2.74836 0.00055 -0.00212 -0.00039 -0.00251 2.74585 R38 2.55054 -0.00033 0.00018 -0.00004 0.00015 2.55069 R39 2.04837 0.00033 -0.00113 0.00018 -0.00095 2.04742 R40 2.04272 0.00043 -0.00100 0.00035 -0.00065 2.04207 A1 1.74595 -0.00071 0.00080 -0.00348 -0.00269 1.74326 A2 1.79970 0.00082 -0.00151 0.00603 0.00452 1.80423 A3 1.98858 0.00010 -0.00013 -0.00122 -0.00134 1.98724 A4 1.77330 0.00050 0.00119 0.00109 0.00228 1.77557 A5 2.05292 -0.00006 0.00034 -0.00122 -0.00088 2.05204 A6 2.05856 -0.00055 -0.00061 -0.00068 -0.00129 2.05727 A7 1.76435 -0.00019 0.00181 -0.00146 0.00034 1.76469 A8 1.80942 0.00068 0.00137 0.00145 0.00281 1.81224 A9 2.00260 -0.00017 0.00087 -0.00016 0.00071 2.00331 A10 1.80092 -0.00033 0.00049 0.00076 0.00124 1.80216 A11 2.02551 0.00021 -0.00197 0.00001 -0.00196 2.02355 A12 2.02663 -0.00016 -0.00186 -0.00051 -0.00238 2.02425 A13 2.17532 0.00124 -0.00255 0.00079 -0.00176 2.17356 A14 2.08276 0.00085 0.00084 -0.00004 0.00079 2.08356 A15 1.93616 -0.00091 0.00231 -0.00468 -0.00237 1.93379 A16 1.98178 -0.00003 0.00114 0.00008 0.00122 1.98300 A17 1.93589 -0.00005 -0.00113 0.00103 -0.00010 1.93579 A18 1.83376 0.00029 0.00488 0.00344 0.00832 1.84208 A19 1.89038 0.00065 0.00082 0.00163 0.00245 1.89282 A20 1.91467 0.00070 0.00157 0.00740 0.00837 1.92304 A21 2.08217 -0.00109 -0.00060 -0.00170 -0.00231 2.07986 A22 2.08651 0.00094 0.00009 0.00143 0.00151 2.08802 A23 2.10781 0.00014 -0.00019 -0.00031 -0.00053 2.10728 A24 2.24786 -0.00005 -0.00098 -0.00038 -0.00140 2.24647 A25 2.00779 0.00005 0.00100 0.00073 0.00173 2.00952 A26 2.02725 0.00001 0.00007 -0.00027 -0.00020 2.02705 A27 1.89916 0.00003 0.00082 0.00060 0.00143 1.90060 A28 1.91240 -0.00014 0.00092 -0.00218 -0.00125 1.91115 A29 1.90045 0.00003 -0.00020 -0.00017 -0.00036 1.90008 A30 1.91288 0.00022 -0.00102 0.00100 -0.00002 1.91287 A31 1.92084 -0.00024 -0.00109 -0.00138 -0.00247 1.91837 A32 1.91793 0.00009 0.00057 0.00208 0.00265 1.92057 A33 1.89325 0.00102 0.00322 0.00089 0.00414 1.89739 A34 1.88221 -0.00042 0.00145 -0.00155 -0.00030 1.88191 A35 1.92635 0.00001 -0.00355 0.00267 -0.00082 1.92553 A36 2.04650 -0.00139 0.00029 -0.00626 -0.00589 2.04060 A37 1.84954 0.00003 -0.00185 -0.00087 -0.00274 1.84680 A38 1.86473 0.00079 -0.00003 0.00565 0.00567 1.87040 A39 1.91837 0.00016 -0.00031 0.00181 0.00164 1.92001 A40 1.83324 -0.00001 0.00302 0.00774 0.01040 1.84365 A41 1.93237 -0.00028 0.00239 -0.00608 -0.00358 1.92879 A42 1.96647 0.00013 -0.00217 -0.00105 -0.00303 1.96345 A43 1.91343 0.00002 -0.00026 -0.00071 -0.00111 1.91232 A44 1.89885 -0.00003 -0.00242 -0.00166 -0.00414 1.89471 A45 1.88449 -0.00124 -0.00527 -0.00206 -0.00737 1.87712 A46 1.91284 0.00056 0.00530 -0.00063 0.00483 1.91767 A47 1.93940 0.00013 0.00181 -0.00340 -0.00151 1.93790 A48 1.80112 0.00045 -0.00050 0.00520 0.00449 1.80561 A49 1.95553 0.00009 -0.00043 0.00059 0.00021 1.95574 A50 1.96431 -0.00003 -0.00135 0.00075 -0.00047 1.96383 A51 1.90468 0.00015 -0.00236 0.00087 -0.00132 1.90336 A52 1.95373 0.00035 0.00315 -0.00270 0.00055 1.95429 A53 1.94766 0.00012 -0.00294 0.00354 0.00049 1.94815 A54 1.78659 -0.00039 0.00100 0.00192 0.00264 1.78923 A55 1.93627 0.00019 0.00207 0.00232 0.00450 1.94078 A56 1.92878 -0.00046 -0.00066 -0.00603 -0.00656 1.92222 A57 2.14913 -0.00039 0.00084 -0.00152 -0.00061 2.14852 A58 2.14055 0.00051 -0.00185 0.00090 -0.00089 2.13966 A59 1.99347 -0.00013 0.00080 0.00063 0.00146 1.99494 A60 2.10134 0.00002 -0.00026 -0.00020 -0.00046 2.10088 A61 2.21760 -0.00005 -0.00066 0.00032 -0.00034 2.21726 A62 1.96425 0.00003 0.00093 -0.00012 0.00080 1.96505 A63 2.15789 -0.00018 -0.00070 -0.00028 -0.00098 2.15691 A64 1.99987 -0.00013 -0.00006 -0.00045 -0.00050 1.99937 A65 2.12540 0.00031 0.00076 0.00073 0.00149 2.12688 A66 2.09435 0.00019 -0.00007 0.00043 0.00034 2.09469 A67 2.06832 -0.00020 0.00050 -0.00028 0.00021 2.06853 A68 2.12049 0.00001 -0.00039 -0.00014 -0.00054 2.11995 D1 -2.19452 -0.00084 -0.00303 -0.00569 -0.00872 -2.20324 D2 -0.37007 -0.00032 -0.00190 -0.00408 -0.00599 -0.37606 D3 1.88217 -0.00033 -0.00394 -0.00116 -0.00508 1.87709 D4 -2.54853 -0.00012 -0.00450 -0.01529 -0.01979 -2.56832 D5 1.88882 -0.00091 -0.00340 -0.02097 -0.02437 1.86445 D6 -0.38617 -0.00056 -0.00387 -0.02013 -0.02399 -0.41015 D7 1.31466 -0.00095 -0.00608 -0.03300 -0.03911 1.27555 D8 3.11804 -0.00134 -0.00533 -0.03477 -0.04010 3.07795 D9 -0.89366 -0.00138 -0.00431 -0.03595 -0.04023 -0.93389 D10 -2.70964 -0.00000 -0.00795 0.01384 0.00588 -2.70376 D11 1.71175 0.00022 -0.00941 0.01308 0.00367 1.71543 D12 -0.51629 0.00003 -0.00864 0.01273 0.00409 -0.51219 D13 -0.64613 -0.00020 -0.00112 0.00131 0.00017 -0.64596 D14 1.22235 0.00038 0.00101 0.00261 0.00361 1.22597 D15 -2.82409 0.00004 -0.00242 0.00257 0.00017 -2.82392 D16 -1.76214 0.00022 -0.00440 0.00980 0.00540 -1.75674 D17 2.68691 0.00032 -0.00690 0.01068 0.00377 2.69068 D18 0.45086 0.00043 -0.00343 0.01040 0.00696 0.45782 D19 2.76140 0.00001 0.00074 -0.00762 -0.00687 2.75453 D20 0.67017 -0.00020 0.00093 -0.00791 -0.00697 0.66319 D21 -1.42799 -0.00024 -0.00020 -0.00903 -0.00923 -1.43722 D22 -2.38328 -0.00040 -0.03389 0.01724 -0.01662 -2.39989 D23 -0.43319 -0.00023 -0.03478 0.02196 -0.01280 -0.44599 D24 1.74880 0.00023 -0.03101 0.02007 -0.01099 1.73780 D25 -2.62290 -0.00033 -0.00624 0.01774 0.01127 -2.61163 D26 1.69530 -0.00014 -0.00799 0.01637 0.00855 1.70385 D27 -0.47677 0.00010 -0.00733 0.02366 0.01639 -0.46038 D28 -2.45634 0.00133 0.00503 0.03693 0.04198 -2.41436 D29 -0.22342 -0.00000 0.00846 0.02867 0.03718 -0.18624 D30 1.80766 0.00071 0.00736 0.03600 0.04335 1.85100 D31 2.64699 0.00004 -0.01114 -0.03090 -0.04213 2.60486 D32 0.52722 -0.00020 -0.01018 -0.03518 -0.04559 0.48163 D33 -1.51965 -0.00001 -0.01014 -0.03456 -0.04478 -1.56442 D34 1.21149 -0.00054 -0.00563 -0.01530 -0.02101 1.19048 D35 -0.92444 0.00019 -0.01037 -0.00943 -0.01974 -0.94418 D36 -3.00323 0.00001 -0.00917 -0.01218 -0.02134 -3.02457 D37 -1.80705 -0.00046 0.00068 -0.00994 -0.00934 -1.81639 D38 2.34021 0.00026 -0.00406 -0.00408 -0.00807 2.33214 D39 0.26142 0.00008 -0.00286 -0.00683 -0.00968 0.25174 D40 0.09398 0.00022 0.00305 0.00175 0.00478 0.09876 D41 -3.05656 -0.00015 -0.00183 0.00327 0.00141 -3.05515 D42 3.11098 0.00020 -0.00332 -0.00355 -0.00687 3.10410 D43 -0.03957 -0.00017 -0.00820 -0.00203 -0.01024 -0.04981 D44 3.05598 -0.00009 -0.00157 -0.00399 -0.00559 3.05039 D45 -0.09341 -0.00005 -0.00129 -0.00327 -0.00457 -0.09799 D46 0.03929 0.00007 0.00487 0.00155 0.00639 0.04568 D47 -3.11010 0.00011 0.00515 0.00227 0.00740 -3.10270 D48 -3.12189 -0.00026 0.00064 0.00079 0.00140 -3.12049 D49 0.02860 0.00012 0.00546 -0.00071 0.00475 0.03335 D50 -0.00712 -0.00019 0.00373 0.00478 0.00851 0.00139 D51 -3.13981 0.00018 0.00855 0.00328 0.01186 -3.12795 D52 3.12821 -0.00002 0.00055 0.00194 0.00250 3.13071 D53 -0.01265 0.00003 0.00093 0.00359 0.00454 -0.00811 D54 0.01369 -0.00008 -0.00260 -0.00211 -0.00470 0.00899 D55 -3.12717 -0.00003 -0.00221 -0.00045 -0.00265 -3.12983 D56 1.23933 -0.00019 -0.00167 -0.01671 -0.01825 1.22108 D57 -3.00586 -0.00002 0.00056 -0.00652 -0.00607 -3.01193 D58 -0.88852 0.00005 -0.00426 -0.00985 -0.01414 -0.90266 D59 -2.95292 -0.00021 -0.00065 -0.01839 -0.01892 -2.97183 D60 -0.91493 -0.00004 0.00158 -0.00821 -0.00674 -0.92166 D61 1.20241 0.00003 -0.00324 -0.01154 -0.01480 1.18761 D62 -0.84177 -0.00011 -0.00130 -0.01604 -0.01721 -0.85898 D63 1.19622 0.00006 0.00093 -0.00586 -0.00503 1.19119 D64 -2.96963 0.00013 -0.00389 -0.00919 -0.01309 -2.98272 D65 1.85720 0.00050 0.00106 -0.00928 -0.00826 1.84894 D66 -0.16725 0.00017 -0.00263 -0.01018 -0.01274 -0.17999 D67 -2.28471 -0.00013 -0.00047 -0.01459 -0.01506 -2.29977 D68 -2.28438 0.00052 0.00667 -0.01383 -0.00720 -2.29158 D69 1.97435 0.00019 0.00297 -0.01473 -0.01168 1.96267 D70 -0.14311 -0.00010 0.00514 -0.01914 -0.01400 -0.15710 D71 -0.21370 0.00029 0.00447 -0.01461 -0.01017 -0.22387 D72 -2.23816 -0.00005 0.00078 -0.01551 -0.01465 -2.25280 D73 1.92757 -0.00034 0.00294 -0.01992 -0.01697 1.91060 D74 -2.67770 0.00038 0.00502 0.03031 0.03539 -2.64231 D75 -0.60521 0.00066 0.00816 0.02860 0.03681 -0.56840 D76 1.45257 -0.00000 0.00896 0.02369 0.03267 1.48524 D77 1.51749 0.00013 0.00464 0.02379 0.02845 1.54594 D78 -2.69321 0.00040 0.00778 0.02207 0.02987 -2.66334 D79 -0.63543 -0.00026 0.00858 0.01717 0.02573 -0.60970 D80 -0.60813 0.00004 0.00825 0.02655 0.03472 -0.57340 D81 1.46437 0.00031 0.01139 0.02483 0.03614 1.50050 D82 -2.76104 -0.00035 0.01219 0.01993 0.03200 -2.72904 D83 0.49083 0.00063 -0.00019 -0.01010 -0.01036 0.48047 D84 -1.54673 0.00051 0.00052 -0.01099 -0.01055 -1.55728 D85 2.67336 0.00071 -0.00226 -0.01202 -0.01424 2.65912 D86 2.49498 -0.00032 -0.00432 -0.01012 -0.01448 2.48050 D87 0.45743 -0.00044 -0.00360 -0.01101 -0.01468 0.44275 D88 -1.60567 -0.00024 -0.00639 -0.01203 -0.01836 -1.62403 D89 -1.67670 0.00006 -0.00587 -0.00577 -0.01166 -1.68836 D90 2.56893 -0.00006 -0.00516 -0.00666 -0.01186 2.55707 D91 0.50584 0.00014 -0.00794 -0.00768 -0.01554 0.49029 D92 -3.13343 -0.00009 -0.00447 -0.00209 -0.00654 -3.13996 D93 0.00142 -0.00007 -0.00202 -0.00205 -0.00406 -0.00263 D94 0.00738 -0.00014 -0.00488 -0.00388 -0.00874 -0.00136 D95 -3.14096 -0.00012 -0.00244 -0.00383 -0.00627 3.13596 D96 -0.02164 0.00010 0.00225 0.00167 0.00391 -0.01773 D97 3.12690 0.00008 -0.00029 0.00163 0.00135 3.12825 D98 3.12830 0.00006 0.00195 0.00090 0.00283 3.13113 D99 -0.00634 0.00004 -0.00059 0.00086 0.00027 -0.00607 Item Value Threshold Converged? Maximum Force 0.003181 0.002500 NO RMS Force 0.000587 0.001667 YES Maximum Displacement 0.252214 0.010000 NO RMS Displacement 0.044966 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.902560 0.000000 3 O 1.643350 1.635886 0.000000 4 O 1.593734 3.856483 2.477797 0.000000 5 O 1.613413 3.001986 2.555450 2.487742 0.000000 6 O 4.048610 1.595967 2.495869 4.922672 4.511567 7 O 3.689446 1.611707 2.556276 4.087820 3.487377 8 O 6.887966 8.840237 7.393429 5.420499 7.825339 9 O 5.475572 7.869750 6.259315 4.375443 6.646766 10 O 4.497439 6.435635 5.189166 2.918333 4.982912 11 O 1.472948 3.840913 2.613136 2.623505 2.644758 12 O 3.258075 1.475103 2.622019 4.534836 2.843059 13 O 6.232544 8.694936 7.448988 4.976421 6.393965 14 O 9.473059 11.202335 10.425002 8.237817 9.025165 15 N 6.649058 8.572220 7.446862 5.134361 6.832894 16 N 7.681808 9.753211 8.755144 6.398505 7.483282 17 C 2.627854 5.249116 3.786945 1.449045 3.489365 18 C 5.887237 7.811769 6.553860 4.309699 6.385535 19 C 3.880263 6.127360 4.660779 2.409411 4.761361 20 C 6.269009 8.472595 7.036978 4.785495 7.023141 21 C 5.103857 7.556437 6.029873 3.788508 5.999783 22 C 6.704921 8.898690 7.761482 5.337330 6.749128 23 C 8.539992 10.319014 9.454823 7.221971 8.238004 24 C 7.523141 9.109203 8.148560 6.013310 7.565119 25 C 8.402544 9.944238 9.098050 6.976474 8.226721 26 H 2.162030 2.881628 2.831269 3.365548 0.976139 27 H 4.155396 2.175185 2.525528 4.782659 4.872314 28 H 3.829007 2.158213 3.065738 4.200963 3.214333 29 H 6.743190 8.766542 7.246893 5.393857 7.834247 30 H 6.063320 8.595848 6.975500 5.076340 7.198342 31 H 7.964658 10.158538 9.166725 6.805025 7.684482 32 H 2.733919 5.483188 3.930192 2.086647 3.869401 33 H 3.049554 5.729668 4.426189 2.079318 3.441576 34 H 6.416633 8.026508 6.837996 4.824409 6.960208 35 H 3.972440 5.885276 4.391746 2.591158 5.078096 36 H 7.095714 9.421076 7.989436 5.653354 7.753491 37 H 5.219138 7.877905 6.382896 4.045240 5.947400 38 H 7.654209 9.000868 8.072557 6.113280 7.802301 39 H 9.188498 10.506459 9.766122 7.774709 8.954173 6 7 8 9 10 6 O 0.000000 7 O 2.514826 0.000000 8 O 9.407684 8.667581 0.000000 9 O 8.447920 8.174136 2.642267 0.000000 10 O 7.400286 6.113399 3.235267 3.560277 0.000000 11 O 4.708089 4.955150 7.272971 5.376308 5.311860 12 O 2.604362 2.618495 9.835583 8.655851 7.245262 13 O 9.870998 8.552382 4.318456 4.313257 3.037818 14 O 12.515358 10.488597 7.480895 8.570611 6.052438 15 N 9.623762 8.058045 3.578671 4.803289 2.345987 16 N 11.021756 9.277343 5.622033 6.366564 4.176904 17 C 6.254534 5.533477 4.554824 3.216865 2.408150 18 C 8.704197 7.414916 2.391610 3.625294 1.422575 19 C 6.966870 6.149828 3.091030 2.416203 1.426975 20 C 9.257451 8.323438 1.416287 2.470051 2.400748 21 C 8.356449 7.670497 2.428367 1.429795 2.361633 22 C 10.079293 8.532353 4.373748 5.003977 2.976485 23 C 11.573503 9.637505 6.292816 7.432482 4.887846 24 C 10.144091 8.365899 4.417273 6.031455 3.290576 25 C 11.077628 9.130466 5.678505 7.204776 4.434551 26 H 4.364098 3.620649 8.748068 7.445589 5.954636 27 H 0.970930 2.802261 8.819434 7.966925 7.063324 28 H 3.342890 0.971074 8.899050 8.448607 6.109235 29 H 9.245033 8.760234 0.977534 1.990815 3.670908 30 H 9.199898 8.985037 3.206418 0.969167 4.294532 31 H 11.487244 9.780793 6.313816 6.761534 4.857533 32 H 6.347411 6.043089 4.863234 2.941862 3.344631 33 H 6.913009 5.950787 5.009401 3.792591 2.585754 34 H 8.790446 7.486906 2.332271 4.164325 2.074654 35 H 6.497532 5.916606 3.012315 2.466256 2.084587 36 H 10.269713 9.278467 2.078151 3.059988 3.228743 37 H 8.810866 8.064513 3.320706 2.093494 2.835956 38 H 9.907468 8.166911 4.241363 6.139428 3.413760 39 H 11.606608 9.560236 6.434964 8.141380 5.285090 11 12 13 14 15 11 O 0.000000 12 O 3.934452 0.000000 13 O 6.628734 9.130081 0.000000 14 O 10.301477 11.570687 4.567418 0.000000 15 N 7.418672 9.282028 2.307621 4.059391 0.000000 16 N 8.356216 10.166689 2.282865 2.286174 2.333335 17 C 3.032156 5.817888 3.869153 7.697770 4.443819 18 C 6.599878 8.660920 2.794936 5.519512 1.464088 19 C 4.383910 6.932092 3.473685 7.236046 3.489693 20 C 6.662279 9.308342 2.910106 6.428611 2.566463 21 C 5.281429 8.286924 2.986456 7.191960 3.475795 22 C 7.321061 9.412637 1.223366 3.589643 1.399472 23 C 9.372109 10.783944 3.617186 1.219067 2.843425 24 C 8.452897 9.865598 3.548541 3.575169 1.382487 25 C 9.354930 10.583252 4.069159 2.394048 2.407789 26 H 2.851337 2.258166 7.277821 9.848302 7.796467 27 H 4.821796 3.422137 9.682176 12.415060 9.312030 28 H 5.155524 2.684554 8.338068 9.988864 7.891359 29 H 6.954137 9.753475 4.741098 8.287080 4.370004 30 H 5.784301 9.285183 4.428660 8.812423 5.263913 31 H 8.526398 10.444862 2.469981 2.480412 3.239316 32 H 2.581525 5.983782 4.463532 8.587341 5.302074 33 H 3.439365 6.090256 3.229983 6.992541 4.183164 34 H 7.226666 9.009365 3.840084 5.921624 2.053220 35 H 4.485916 6.867925 4.506639 8.090797 4.197639 36 H 7.409458 10.177029 2.631662 6.043084 2.643113 37 H 5.270320 8.433336 2.371838 6.871009 3.596935 38 H 8.651684 9.889633 4.384206 4.506064 2.080880 39 H 10.221779 11.176495 5.149699 2.703399 3.387254 16 17 18 19 20 16 N 0.000000 17 C 5.637964 0.000000 18 C 3.686935 3.604461 0.000000 19 C 5.171800 1.512074 2.336810 0.000000 20 C 4.399998 3.740827 1.546824 2.406324 0.000000 21 C 4.988463 2.534472 2.430447 1.536116 1.549022 22 C 1.377941 4.459057 2.469663 3.858673 3.085599 23 C 1.413507 6.653045 4.303423 6.085612 5.253152 24 C 2.674704 5.562481 2.461000 4.601561 3.707279 25 C 2.384785 6.549318 3.724752 5.759070 4.881303 26 H 8.358707 4.351395 7.358107 5.675357 7.960268 27 H 10.876056 6.058973 8.296030 6.592249 8.796416 28 H 8.900749 5.605544 7.415559 6.291911 8.421554 29 H 6.315460 4.472398 3.116081 3.126711 1.924432 30 H 6.573008 3.802503 4.252012 3.203994 2.936581 31 H 1.013312 5.973709 4.486480 5.698236 5.016209 32 H 6.444604 1.093725 4.381256 2.142918 4.166936 33 H 4.944264 1.094562 3.694876 2.147539 3.939629 34 H 4.385559 4.345683 1.094789 2.979279 2.142627 35 H 6.107924 2.147031 2.851430 1.099760 2.844080 36 H 4.029856 4.495008 2.205530 3.331524 1.095186 37 H 4.594532 2.636611 2.948489 2.181859 2.179876 38 H 3.755446 5.808765 2.575096 4.708361 3.861550 39 H 3.375324 7.468253 4.584217 6.652801 5.784458 21 22 23 24 25 21 C 0.000000 22 C 3.618582 0.000000 23 C 6.055926 2.516550 0.000000 24 C 4.762987 2.418173 2.428061 0.000000 25 C 5.881926 2.845948 1.453042 1.349766 0.000000 26 H 6.879718 7.668192 9.111635 8.518368 9.141823 27 H 7.958734 9.868254 11.417932 9.825886 10.835237 28 H 7.801592 8.274775 9.216260 8.149122 8.792129 29 H 2.322694 5.010019 7.104209 5.317025 6.575130 30 H 1.964874 5.261977 7.726349 6.547530 7.640951 31 H 5.417576 2.027746 2.070491 3.687935 3.303797 32 H 2.718944 5.232468 7.551765 6.497935 7.505871 33 H 2.846925 3.895945 6.033142 5.327088 6.141242 34 H 3.213227 3.336943 4.713128 2.466747 3.816099 35 H 2.155113 4.794747 6.910670 5.154818 6.404019 36 H 2.213226 2.844850 4.941210 3.776219 4.761593 37 H 1.090567 3.305892 5.822033 4.970272 5.914410 38 H 5.001871 3.358485 3.429296 1.083446 2.130640 39 H 6.851757 3.926504 2.185955 2.124208 1.080618 26 27 28 29 30 26 H 0.000000 27 H 4.894846 0.000000 28 H 3.331612 3.735628 0.000000 29 H 8.713294 8.635524 9.061445 0.000000 30 H 7.959699 8.755640 9.229534 2.533223 0.000000 31 H 8.505279 11.400755 9.359095 6.923770 6.851681 32 H 4.585108 6.143400 6.208170 4.562150 3.384774 33 H 4.302688 6.831497 5.847589 5.041817 4.209376 34 H 7.929493 8.300572 7.552720 3.181466 4.876017 35 H 5.946490 5.995693 6.219499 2.906975 3.402414 36 H 8.683055 9.841095 9.314189 2.557788 3.209785 37 H 6.793773 8.514806 8.096135 3.252205 2.185310 38 H 8.758595 9.514105 8.035038 5.173657 6.758189 39 H 9.851949 11.357137 9.202746 7.368291 8.615618 31 32 33 34 35 31 H 0.000000 32 H 6.695454 0.000000 33 H 5.152451 1.792986 0.000000 34 H 5.282338 5.117824 4.593780 0.000000 35 H 6.706072 2.527323 3.052197 3.133172 0.000000 36 H 4.548444 4.868201 4.488541 2.834799 3.894310 37 H 4.835600 2.751553 2.556801 3.915017 3.043628 38 H 4.768204 6.742245 5.763654 2.108348 5.038588 39 H 4.217033 8.454247 7.101996 4.476629 7.209935 36 37 38 39 36 H 0.000000 37 H 2.395415 0.000000 38 H 4.119947 5.421858 0.000000 39 H 5.695528 6.951098 2.485734 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.882967 0.242938 -0.979935 2 15 0 -4.999458 -0.959421 0.601096 3 8 0 -3.874679 0.197001 0.329645 4 8 0 -1.469824 0.340783 -0.249563 5 8 0 -2.879008 -1.284743 -1.498852 6 8 0 -6.029108 -0.174009 1.533866 7 8 0 -4.272634 -1.971548 1.623311 8 8 0 2.823387 3.004933 1.713202 9 8 0 1.217189 3.793914 -0.230818 10 8 0 1.301378 0.349295 0.665332 11 8 0 -3.224147 1.298477 -1.948961 12 8 0 -5.566922 -1.568039 -0.616893 13 8 0 3.317920 0.286695 -1.605786 14 8 0 5.858093 -3.396866 -0.689157 15 7 0 3.548932 -0.320720 0.608440 16 7 0 4.588752 -1.537983 -1.089057 17 6 0 -0.396446 1.086642 -0.875090 18 6 0 2.617275 0.711713 1.066315 19 6 0 0.599225 1.495712 0.186827 20 6 0 2.879271 2.156678 0.580414 21 6 0 1.678138 2.446070 -0.353932 22 6 0 3.780368 -0.470596 -0.763601 23 6 0 5.169750 -2.500453 -0.232263 24 6 0 4.059730 -1.231149 1.514792 25 6 0 4.841288 -2.274556 1.165025 26 1 0 -3.727897 -1.507914 -1.925971 27 1 0 -5.602265 0.436941 2.156161 28 1 0 -3.937731 -2.754448 1.156522 29 1 0 2.320970 3.792752 1.425990 30 1 0 1.606712 4.317929 -0.947034 31 1 0 4.774807 -1.650992 -2.078710 32 1 0 -0.804997 1.978833 -1.358116 33 1 0 0.092004 0.448267 -1.618030 34 1 0 2.693505 0.719238 2.158421 35 1 0 0.072634 1.997205 1.011860 36 1 0 3.842100 2.249645 0.066850 37 1 0 1.937310 2.202613 -1.384900 38 1 0 3.788355 -1.040325 2.546198 39 1 0 5.232315 -2.959074 1.904124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3037487 0.0818683 0.0733055 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2763.2409411022 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44805549 A.U. after 12 cycles Convg = 0.6068D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002074494 RMS 0.000465114 Step number 21 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00240 0.00291 0.00493 0.00966 Eigenvalues --- 0.01332 0.02007 0.02302 0.02445 0.02539 Eigenvalues --- 0.02595 0.02661 0.02702 0.02777 0.02809 Eigenvalues --- 0.02853 0.03098 0.03433 0.03728 0.04156 Eigenvalues --- 0.04575 0.05208 0.05321 0.05400 0.05419 Eigenvalues --- 0.05421 0.05523 0.05721 0.05800 0.05920 Eigenvalues --- 0.06025 0.06484 0.06604 0.06925 0.07743 Eigenvalues --- 0.08726 0.10464 0.11632 0.13709 0.13827 Eigenvalues --- 0.14215 0.14566 0.14679 0.15054 0.15352 Eigenvalues --- 0.15822 0.16001 0.16004 0.16025 0.16124 Eigenvalues --- 0.16199 0.16395 0.16597 0.17495 0.17904 Eigenvalues --- 0.18785 0.20165 0.20853 0.21565 0.21882 Eigenvalues --- 0.21956 0.22121 0.22426 0.22836 0.23675 Eigenvalues --- 0.23973 0.24600 0.25009 0.25538 0.26261 Eigenvalues --- 0.26645 0.27831 0.28054 0.28227 0.33642 Eigenvalues --- 0.33938 0.34230 0.34299 0.34403 0.34763 Eigenvalues --- 0.37180 0.38212 0.39069 0.41337 0.44223 Eigenvalues --- 0.46250 0.48545 0.49321 0.50225 0.51217 Eigenvalues --- 0.51645 0.51953 0.53270 0.55769 0.56971 Eigenvalues --- 0.61027 0.61173 0.63562 0.66123 0.77063 Eigenvalues --- 0.77267 0.81926 0.92191 0.93688 0.93860 Eigenvalues --- 0.94843 0.95766 0.98417 0.99852 1.00080 Eigenvalues --- 1.046561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.180 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.09594 -0.81225 -0.29540 0.03008 0.09209 DIIS coeff's: -0.11046 Cosine: 0.810 > 0.500 Length: 1.236 GDIIS step was calculated using 6 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.08789946 RMS(Int)= 0.00215920 Iteration 2 RMS(Cart)= 0.00625366 RMS(Int)= 0.00030819 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00030816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030816 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10548 0.00152 0.00008 0.00315 0.00323 3.10871 R2 3.01172 0.00025 -0.00169 0.00014 -0.00156 3.01017 R3 3.04891 -0.00125 -0.00575 -0.00234 -0.00810 3.04081 R4 2.78347 0.00018 -0.00136 -0.00001 -0.00137 2.78210 R5 3.09138 -0.00064 -0.00163 -0.00084 -0.00248 3.08890 R6 3.01594 -0.00101 -0.00191 -0.00114 -0.00305 3.01289 R7 3.04568 -0.00081 -0.00367 -0.00132 -0.00500 3.04069 R8 2.78754 0.00133 0.00028 0.00172 0.00200 2.78954 R9 2.73830 0.00039 -0.00080 0.00098 0.00018 2.73848 R10 1.84464 0.00207 -0.00177 0.00333 0.00156 1.84619 R11 1.83479 0.00103 -0.00233 0.00097 -0.00136 1.83343 R12 1.83506 0.00120 -0.00209 0.00127 -0.00082 1.83424 R13 2.67639 -0.00089 -0.00787 -0.00254 -0.01041 2.66599 R14 1.84727 -0.00067 -0.00030 -0.00107 -0.00136 1.84591 R15 2.70192 -0.00144 0.00644 -0.00234 0.00410 2.70602 R16 1.83146 0.00004 -0.00109 -0.00068 -0.00177 1.82969 R17 2.68828 -0.00148 -0.00140 -0.00535 -0.00692 2.68136 R18 2.69659 0.00048 -0.00410 0.00156 -0.00283 2.69377 R19 2.31183 -0.00078 0.00140 -0.00015 0.00125 2.31307 R20 2.30370 -0.00031 0.00044 -0.00041 0.00003 2.30374 R21 2.76673 0.00057 0.00264 0.00498 0.00762 2.77435 R22 2.64462 0.00108 -0.00297 0.00143 -0.00153 2.64308 R23 2.61252 0.00075 -0.00130 0.00090 -0.00040 2.61212 R24 2.60393 0.00115 -0.00290 0.00111 -0.00179 2.60214 R25 2.67114 0.00050 -0.00124 0.00100 -0.00024 2.67090 R26 1.91488 0.00079 -0.00111 0.00104 -0.00007 1.91481 R27 2.85740 -0.00007 0.00279 -0.00032 0.00247 2.85987 R28 2.06684 0.00004 0.00019 0.00009 0.00028 2.06712 R29 2.06842 -0.00008 -0.00032 -0.00018 -0.00051 2.06792 R30 2.92307 -0.00003 0.00115 -0.00134 0.00000 2.92307 R31 2.06885 -0.00008 -0.00042 -0.00104 -0.00146 2.06739 R32 2.90284 0.00007 0.00014 0.00147 0.00153 2.90437 R33 2.07825 -0.00014 0.00026 -0.00061 -0.00035 2.07790 R34 2.92723 -0.00065 -0.00032 -0.00189 -0.00191 2.92532 R35 2.06960 0.00062 0.00238 0.00198 0.00436 2.07396 R36 2.06087 0.00031 -0.00296 -0.00053 -0.00348 2.05739 R37 2.74585 0.00132 -0.00369 0.00168 -0.00201 2.74384 R38 2.55069 -0.00028 0.00053 -0.00045 0.00008 2.55076 R39 2.04742 0.00070 -0.00138 0.00116 -0.00022 2.04720 R40 2.04207 0.00069 -0.00106 0.00116 0.00010 2.04217 A1 1.74326 -0.00033 -0.00222 -0.00189 -0.00412 1.73913 A2 1.80423 -0.00030 0.00403 -0.00126 0.00277 1.80700 A3 1.98724 0.00032 -0.00270 -0.00060 -0.00332 1.98393 A4 1.77557 0.00077 0.00119 0.00527 0.00646 1.78203 A5 2.05204 -0.00004 -0.00100 0.00027 -0.00074 2.05129 A6 2.05727 -0.00041 0.00104 -0.00162 -0.00059 2.05669 A7 1.76469 0.00027 0.00195 0.00254 0.00448 1.76918 A8 1.81224 0.00047 0.00196 0.00272 0.00467 1.81691 A9 2.00331 -0.00085 0.00005 -0.00536 -0.00531 1.99801 A10 1.80216 -0.00055 0.00166 -0.00134 0.00031 1.80246 A11 2.02355 0.00067 -0.00296 0.00334 0.00037 2.02392 A12 2.02425 0.00002 -0.00172 -0.00119 -0.00291 2.02135 A13 2.17356 0.00050 -0.00302 -0.00167 -0.00468 2.16887 A14 2.08356 0.00078 -0.00045 0.00003 -0.00042 2.08314 A15 1.93379 -0.00048 -0.00106 -0.00139 -0.00245 1.93134 A16 1.98300 0.00002 0.00120 -0.00062 0.00058 1.98358 A17 1.93579 0.00027 0.00067 0.00226 0.00294 1.93873 A18 1.84208 -0.00090 0.00991 -0.01133 -0.00142 1.84066 A19 1.89282 -0.00005 0.00086 -0.00094 -0.00009 1.89274 A20 1.92304 0.00032 0.00938 0.00948 0.01605 1.93909 A21 2.07986 -0.00047 -0.00258 -0.00038 -0.00299 2.07687 A22 2.08802 0.00037 0.00200 0.00062 0.00257 2.09060 A23 2.10728 0.00010 -0.00064 -0.00033 -0.00102 2.10626 A24 2.24647 0.00012 -0.00176 0.00048 -0.00131 2.24516 A25 2.00952 -0.00013 0.00224 -0.00027 0.00196 2.01148 A26 2.02705 0.00001 -0.00037 -0.00016 -0.00053 2.02652 A27 1.90060 -0.00026 0.00219 -0.00106 0.00113 1.90173 A28 1.91115 -0.00001 -0.00181 -0.00072 -0.00253 1.90863 A29 1.90008 0.00010 -0.00006 0.00014 0.00009 1.90017 A30 1.91287 0.00019 -0.00088 0.00027 -0.00061 1.91226 A31 1.91837 0.00003 -0.00255 -0.00005 -0.00260 1.91577 A32 1.92057 -0.00006 0.00310 0.00137 0.00448 1.92505 A33 1.89739 0.00064 0.00386 0.00568 0.00992 1.90731 A34 1.88191 -0.00010 -0.00034 -0.00019 -0.00163 1.88028 A35 1.92553 -0.00008 -0.00231 -0.00113 -0.00307 1.92246 A36 2.04060 -0.00088 -0.00454 -0.00452 -0.00857 2.03204 A37 1.84680 0.00011 -0.00284 -0.00148 -0.00451 1.84229 A38 1.87040 0.00032 0.00606 0.00156 0.00773 1.87814 A39 1.92001 0.00011 0.00207 -0.00168 0.00079 1.92080 A40 1.84365 -0.00027 0.01279 0.00454 0.01601 1.85966 A41 1.92879 -0.00015 -0.00245 -0.00332 -0.00540 1.92339 A42 1.96345 0.00018 -0.00523 -0.00138 -0.00581 1.95764 A43 1.91232 -0.00002 -0.00128 0.00014 -0.00147 1.91085 A44 1.89471 0.00013 -0.00565 0.00176 -0.00390 1.89081 A45 1.87712 -0.00039 -0.00367 0.00115 -0.00237 1.87475 A46 1.91767 -0.00009 0.00136 -0.00431 -0.00286 1.91480 A47 1.93790 0.00034 -0.00131 0.00242 0.00088 1.93878 A48 1.80561 0.00030 0.00458 0.00285 0.00679 1.81240 A49 1.95574 -0.00020 0.00073 -0.00370 -0.00269 1.95305 A50 1.96383 0.00001 -0.00141 0.00146 0.00036 1.96419 A51 1.90336 0.00030 -0.00093 0.00024 -0.00017 1.90319 A52 1.95429 -0.00011 -0.00449 -0.00631 -0.01061 1.94368 A53 1.94815 0.00007 -0.00105 0.00212 0.00078 1.94892 A54 1.78923 -0.00018 0.00256 0.00382 0.00515 1.79438 A55 1.94078 -0.00011 0.00904 -0.00164 0.00761 1.94839 A56 1.92222 0.00001 -0.00449 0.00174 -0.00241 1.91981 A57 2.14852 -0.00023 -0.00062 -0.00032 -0.00098 2.14754 A58 2.13966 0.00057 -0.00133 0.00056 -0.00081 2.13886 A59 1.99494 -0.00034 0.00201 -0.00030 0.00168 1.99661 A60 2.10088 0.00014 -0.00071 0.00026 -0.00044 2.10044 A61 2.21726 0.00001 -0.00024 0.00033 0.00010 2.21736 A62 1.96505 -0.00015 0.00094 -0.00058 0.00034 1.96539 A63 2.15691 0.00011 -0.00108 0.00061 -0.00048 2.15643 A64 1.99937 -0.00013 -0.00029 -0.00063 -0.00091 1.99846 A65 2.12688 0.00002 0.00137 0.00001 0.00139 2.12827 A66 2.09469 0.00015 0.00024 0.00015 0.00038 2.09507 A67 2.06853 -0.00022 0.00068 -0.00091 -0.00022 2.06832 A68 2.11995 0.00007 -0.00092 0.00075 -0.00016 2.11979 D1 -2.20324 -0.00030 -0.00269 -0.00679 -0.00947 -2.21271 D2 -0.37606 0.00034 -0.00110 -0.00208 -0.00319 -0.37925 D3 1.87709 -0.00020 0.00150 -0.00552 -0.00403 1.87306 D4 -2.56832 -0.00057 -0.03447 -0.02063 -0.05511 -2.62344 D5 1.86445 -0.00035 -0.03839 -0.02008 -0.05846 1.80599 D6 -0.41015 -0.00043 -0.04009 -0.02264 -0.06273 -0.47288 D7 1.27555 -0.00095 -0.06045 -0.04672 -0.10716 1.16839 D8 3.07795 -0.00116 -0.06138 -0.04752 -0.10889 2.96906 D9 -0.93389 -0.00084 -0.06092 -0.04375 -0.10468 -1.03857 D10 -2.70376 0.00018 0.02157 0.02490 0.04648 -2.65728 D11 1.71543 0.00055 0.01864 0.02476 0.04339 1.75882 D12 -0.51219 0.00073 0.01929 0.02777 0.04707 -0.46512 D13 -0.64596 -0.00021 0.00109 0.00249 0.00357 -0.64239 D14 1.22597 0.00022 0.00422 0.00579 0.01002 1.23598 D15 -2.82392 0.00026 0.00130 0.00543 0.00673 -2.81719 D16 -1.75674 0.00062 0.01152 0.02140 0.03293 -1.72381 D17 2.69068 0.00036 0.00829 0.01825 0.02654 2.71722 D18 0.45782 -0.00010 0.01199 0.01579 0.02777 0.48559 D19 2.75453 -0.00011 -0.00989 -0.01549 -0.02539 2.72914 D20 0.66319 -0.00018 -0.00907 -0.01476 -0.02383 0.63937 D21 -1.43722 -0.00017 -0.01173 -0.01609 -0.02782 -1.46504 D22 -2.39989 -0.00006 0.04853 0.01845 0.06741 -2.33248 D23 -0.44599 0.00005 0.05290 0.02028 0.07274 -0.37325 D24 1.73780 0.00023 0.05098 0.02077 0.07176 1.80956 D25 -2.61163 -0.00013 0.05900 0.00907 0.06765 -2.54398 D26 1.70385 -0.00003 0.05903 0.00774 0.06729 1.77113 D27 -0.46038 -0.00002 0.06924 0.00859 0.07773 -0.38265 D28 -2.41436 0.00069 0.05393 0.04284 0.09690 -2.31746 D29 -0.18624 -0.00005 0.05058 0.04085 0.09171 -0.09454 D30 1.85100 0.00023 0.05636 0.04199 0.09835 1.94935 D31 2.60486 0.00006 -0.05462 -0.04511 -0.10003 2.50483 D32 0.48163 -0.00006 -0.05715 -0.04524 -0.10320 0.37843 D33 -1.56442 0.00001 -0.05646 -0.04821 -0.10485 -1.66928 D34 1.19048 -0.00019 -0.02625 -0.01094 -0.03762 1.15286 D35 -0.94418 0.00005 -0.02565 -0.01204 -0.03729 -0.98147 D36 -3.02457 0.00010 -0.02849 -0.01019 -0.03865 -3.06323 D37 -1.81639 -0.00023 -0.01546 -0.01014 -0.02604 -1.84243 D38 2.33214 0.00001 -0.01486 -0.01125 -0.02570 2.30644 D39 0.25174 0.00006 -0.01770 -0.00939 -0.02707 0.22468 D40 0.09876 0.00016 0.00178 0.00749 0.00924 0.10801 D41 -3.05515 -0.00005 0.00027 0.00175 0.00197 -3.05318 D42 3.10410 0.00023 -0.00895 0.00676 -0.00217 3.10194 D43 -0.04981 0.00001 -0.01046 0.00102 -0.00944 -0.05925 D44 3.05039 0.00001 -0.00495 -0.00040 -0.00539 3.04501 D45 -0.09799 -0.00001 -0.00381 -0.00166 -0.00550 -0.10349 D46 0.04568 0.00001 0.00614 0.00041 0.00655 0.05223 D47 -3.10270 -0.00001 0.00728 -0.00085 0.00643 -3.09627 D48 -3.12049 -0.00023 0.00407 -0.00774 -0.00366 -3.12416 D49 0.03335 -0.00001 0.00559 -0.00202 0.00357 0.03692 D50 0.00139 -0.00023 0.01186 -0.00451 0.00735 0.00874 D51 -3.12795 -0.00001 0.01338 0.00120 0.01458 -3.11336 D52 3.13071 0.00004 0.00266 0.00467 0.00733 3.13805 D53 -0.00811 -0.00001 0.00365 0.00144 0.00509 -0.00301 D54 0.00899 0.00004 -0.00521 0.00142 -0.00379 0.00521 D55 -3.12983 -0.00001 -0.00423 -0.00181 -0.00602 -3.13585 D56 1.22108 0.00004 -0.01614 0.00903 -0.00666 1.21443 D57 -3.01193 -0.00011 -0.00209 0.01273 0.01024 -3.00169 D58 -0.90266 0.00016 -0.01359 0.01415 0.00050 -0.90217 D59 -2.97183 -0.00002 -0.01755 0.00768 -0.00941 -2.98124 D60 -0.92166 -0.00016 -0.00350 0.01138 0.00749 -0.91418 D61 1.18761 0.00011 -0.01499 0.01280 -0.00226 1.18535 D62 -0.85898 0.00005 -0.01588 0.00952 -0.00590 -0.86488 D63 1.19119 -0.00010 -0.00183 0.01322 0.01099 1.20218 D64 -2.98272 0.00017 -0.01333 0.01464 0.00125 -2.98147 D65 1.84894 -0.00008 -0.02000 -0.02326 -0.04328 1.80566 D66 -0.17999 0.00004 -0.02222 -0.02021 -0.04223 -0.22222 D67 -2.29977 -0.00005 -0.02379 -0.02178 -0.04547 -2.34523 D68 -2.29158 0.00006 -0.01837 -0.01908 -0.03753 -2.32910 D69 1.96267 0.00018 -0.02060 -0.01603 -0.03648 1.92620 D70 -0.15710 0.00009 -0.02216 -0.01761 -0.03971 -0.19681 D71 -0.22387 -0.00011 -0.02034 -0.02266 -0.04295 -0.26683 D72 -2.25280 0.00001 -0.02257 -0.01961 -0.04191 -2.29471 D73 1.91060 -0.00008 -0.02413 -0.02118 -0.04514 1.86546 D74 -2.64231 0.00035 0.04601 0.03659 0.08278 -2.55953 D75 -0.56840 0.00027 0.04168 0.03144 0.07319 -0.49522 D76 1.48524 0.00013 0.04194 0.03484 0.07677 1.56200 D77 1.54594 0.00029 0.03828 0.03652 0.07484 1.62078 D78 -2.66334 0.00020 0.03395 0.03137 0.06525 -2.59809 D79 -0.60970 0.00007 0.03421 0.03477 0.06883 -0.54087 D80 -0.57340 0.00011 0.04719 0.03603 0.08306 -0.49034 D81 1.50050 0.00002 0.04286 0.03087 0.07347 1.57397 D82 -2.72904 -0.00011 0.04312 0.03427 0.07705 -2.65199 D83 0.48047 0.00045 -0.01287 -0.00722 -0.02010 0.46036 D84 -1.55728 0.00025 -0.01113 -0.00681 -0.01798 -1.57527 D85 2.65912 0.00047 -0.02089 -0.00775 -0.02848 2.63064 D86 2.48050 0.00012 -0.01408 -0.00630 -0.02061 2.45989 D87 0.44275 -0.00008 -0.01234 -0.00589 -0.01849 0.42426 D88 -1.62403 0.00014 -0.02210 -0.00683 -0.02898 -1.65301 D89 -1.68836 0.00007 -0.01104 -0.00819 -0.01937 -1.70773 D90 2.55707 -0.00012 -0.00930 -0.00778 -0.01725 2.53982 D91 0.49029 0.00009 -0.01906 -0.00872 -0.02774 0.46255 D92 -3.13996 -0.00004 -0.00731 -0.00333 -0.01064 3.13258 D93 -0.00263 -0.00007 -0.00401 -0.00474 -0.00876 -0.01140 D94 -0.00136 0.00002 -0.00838 0.00015 -0.00822 -0.00959 D95 3.13596 -0.00002 -0.00507 -0.00126 -0.00634 3.12962 D96 -0.01773 -0.00002 0.00405 -0.00102 0.00302 -0.01471 D97 3.12825 0.00002 0.00066 0.00044 0.00108 3.12934 D98 3.13113 0.00000 0.00283 0.00033 0.00315 3.13428 D99 -0.00607 0.00004 -0.00056 0.00179 0.00122 -0.00485 Item Value Threshold Converged? Maximum Force 0.002074 0.002500 YES RMS Force 0.000465 0.001667 YES Maximum Displacement 0.503851 0.010000 NO RMS Displacement 0.089502 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.899333 0.000000 3 O 1.645060 1.634575 0.000000 4 O 1.592911 3.853966 2.474198 0.000000 5 O 1.609127 3.000191 2.556252 2.490281 0.000000 6 O 4.039642 1.594354 2.498205 4.932005 4.501119 7 O 3.714318 1.609063 2.557831 4.115010 3.535361 8 O 6.913973 8.915564 7.458800 5.447323 7.837787 9 O 5.499313 7.918106 6.308355 4.400625 6.653496 10 O 4.498144 6.422926 5.169710 2.916638 5.003971 11 O 1.472224 3.832837 2.611195 2.621590 2.639954 12 O 3.233079 1.476161 2.617321 4.504627 2.797071 13 O 5.979876 8.443975 7.217338 4.756270 6.103413 14 O 9.291216 11.004540 10.254803 8.098031 8.797966 15 N 6.578012 8.514625 7.391680 5.075548 6.746100 16 N 7.467733 9.528636 8.556086 6.223447 7.222326 17 C 2.626891 5.250376 3.799416 1.449140 3.459801 18 C 5.880495 7.822440 6.560265 4.307132 6.374206 19 C 3.876211 6.138842 4.668793 2.411536 4.756798 20 C 6.260963 8.494426 7.057125 4.784742 6.998386 21 C 5.092795 7.566694 6.041817 3.787086 5.973470 22 C 6.516515 8.709944 7.589300 5.175440 6.525958 23 C 8.382124 10.154337 9.310318 7.097523 8.042091 24 C 7.499666 9.108160 8.143765 5.999456 7.531248 25 C 8.333839 9.888458 9.046185 6.925471 8.138695 26 H 2.157065 2.792873 2.778167 3.361647 0.976964 27 H 4.153400 2.173557 2.528553 4.805473 4.874323 28 H 3.840220 2.157488 3.053510 4.198079 3.258592 29 H 6.727225 8.794313 7.266764 5.376705 7.804933 30 H 6.029741 8.590362 6.973014 5.058134 7.146000 31 H 7.694141 9.867871 8.911902 6.588008 7.353296 32 H 2.722948 5.497172 3.961652 2.085030 3.811930 33 H 3.061560 5.712335 4.430098 2.079262 3.407372 34 H 6.471034 8.113438 6.914605 4.878536 7.010529 35 H 3.958943 5.913135 4.403867 2.592030 5.079887 36 H 7.068797 9.422090 7.993845 5.638270 7.700001 37 H 5.189257 7.862459 6.373846 4.033620 5.898544 38 H 7.706371 9.094626 8.150207 6.165799 7.854854 39 H 9.152454 10.491969 9.749519 7.752267 8.904449 6 7 8 9 10 6 O 0.000000 7 O 2.511791 0.000000 8 O 9.537141 8.770146 0.000000 9 O 8.526328 8.242358 2.616924 0.000000 10 O 7.404153 6.128290 3.201741 3.549452 0.000000 11 O 4.676897 4.970075 7.279958 5.389269 5.313754 12 O 2.604159 2.614724 9.863667 8.670475 7.209719 13 O 9.659324 8.354447 4.333739 4.280547 3.009638 14 O 12.367588 10.344071 7.493851 8.540282 6.065269 15 N 9.611880 8.041859 3.584955 4.787301 2.354651 16 N 10.844505 9.105024 5.638157 6.335917 4.174917 17 C 6.278853 5.558287 4.565089 3.258433 2.408687 18 C 8.755039 7.458592 2.385214 3.618986 1.418913 19 C 7.003433 6.192899 3.101456 2.418459 1.425480 20 C 9.324011 8.377492 1.410780 2.462104 2.396433 21 C 8.398161 7.712271 2.420690 1.431964 2.375360 22 C 9.934944 8.391715 4.388786 4.977681 2.965914 23 C 11.459116 9.522944 6.305828 7.405588 4.898919 24 C 10.193885 8.407478 4.422397 6.019824 3.313098 25 C 11.074565 9.120755 5.688123 7.187245 4.454900 26 H 4.262493 3.570335 8.765468 7.474727 5.972383 27 H 0.970211 2.804352 8.979392 8.064627 7.080654 28 H 3.345419 0.970639 8.944685 8.475466 6.090322 29 H 9.323105 8.810033 0.976814 1.945672 3.597956 30 H 9.223090 9.010354 3.216459 0.968229 4.296853 31 H 11.241764 9.548248 6.330738 6.725951 4.852498 32 H 6.390075 6.079488 4.891079 3.001923 3.345161 33 H 6.917663 5.946761 4.986194 3.844448 2.586876 34 H 8.926641 7.602580 2.341269 4.175132 2.068723 35 H 6.551580 5.985536 3.073507 2.439640 2.079332 36 H 10.319020 9.314048 2.075755 3.062176 3.239215 37 H 8.820460 8.087944 3.304925 2.094506 2.891909 38 H 10.054970 8.302081 4.239192 6.135654 3.442926 39 H 11.647859 9.592245 6.443806 8.126936 5.310068 11 12 13 14 15 11 O 0.000000 12 O 3.920262 0.000000 13 O 6.392643 8.810102 0.000000 14 O 10.130399 11.285146 4.566346 0.000000 15 N 7.349665 9.166519 2.306855 4.058566 0.000000 16 N 8.157550 9.861212 2.282088 2.285791 2.333120 17 C 3.044135 5.780222 3.635454 7.538070 4.357996 18 C 6.588144 8.626636 2.792496 5.522634 1.468123 19 C 4.369247 6.908301 3.356570 7.186326 3.468968 20 C 6.644757 9.280435 2.926425 6.422018 2.563095 21 C 5.261444 8.254127 2.934886 7.155477 3.459893 22 C 7.147110 9.155067 1.224025 3.587984 1.398660 23 C 9.224170 10.539666 3.616097 1.219084 2.842660 24 C 8.425193 9.804881 3.547435 3.574592 1.382277 25 C 9.286919 10.459182 4.067602 2.393148 2.407326 26 H 2.880815 2.135179 7.017605 9.622395 7.715033 27 H 4.789612 3.420970 9.514130 12.320433 9.336223 28 H 5.168572 2.687477 8.091409 9.783563 7.820005 29 H 6.922971 9.740418 4.738849 8.288791 4.360067 30 H 5.733095 9.238705 4.422336 8.798274 5.268504 31 H 8.273655 10.063446 2.470445 2.479330 3.239399 32 H 2.574785 5.950624 4.216537 8.406273 5.215960 33 H 3.496953 6.035069 2.946133 6.765145 4.041127 34 H 7.268439 9.050563 3.839127 5.920292 2.052730 35 H 4.435872 6.861066 4.416726 8.092070 4.230054 36 H 7.377142 10.120757 2.702165 6.033037 2.636216 37 H 5.233994 8.370179 2.326752 6.828911 3.585910 38 H 8.689513 9.929166 4.382403 4.505904 2.080008 39 H 10.182181 11.094516 5.148153 2.702279 3.386866 16 17 18 19 20 16 N 0.000000 17 C 5.449537 0.000000 18 C 3.688793 3.581597 0.000000 19 C 5.098398 1.513378 2.345567 0.000000 20 C 4.401859 3.724554 1.546825 2.411128 0.000000 21 C 4.947550 2.531296 2.436153 1.536926 1.548012 22 C 1.376996 4.281120 2.470302 3.782114 3.092941 23 C 1.413381 6.506251 4.306487 6.040780 5.247821 24 C 2.674521 5.510444 2.466183 4.609277 3.697542 25 C 2.384061 6.462868 3.729343 5.749586 4.872237 26 H 8.111931 4.346942 7.348301 5.677438 7.948180 27 H 10.748776 6.104408 8.374777 6.648811 8.893733 28 H 8.670159 5.590720 7.408160 6.295148 8.422399 29 H 6.317299 4.455363 3.088244 3.091671 1.918137 30 H 6.562554 3.799796 4.266951 3.190184 2.957928 31 H 1.013274 5.751415 4.488187 5.606793 5.020228 32 H 6.239862 1.093873 4.364828 2.143730 4.155786 33 H 4.690417 1.094295 3.633230 2.146598 3.894886 34 H 4.385001 4.370769 1.094017 3.027274 2.147891 35 H 6.076899 2.146961 2.906869 1.099575 2.886748 36 H 4.047208 4.462666 2.205368 3.333440 1.097495 37 H 4.551912 2.617834 2.966618 2.186614 2.175858 38 H 3.755076 5.811751 2.579612 4.749663 3.847203 39 H 3.374574 7.403221 4.589236 6.657954 5.773338 21 22 23 24 25 21 C 0.000000 22 C 3.581297 0.000000 23 C 6.023453 2.514796 0.000000 24 C 4.754858 2.416585 2.427426 0.000000 25 C 5.864242 2.843725 1.451977 1.349805 0.000000 26 H 6.874430 7.463526 8.919117 8.479692 9.049252 27 H 8.025422 9.767329 11.352314 9.911931 10.873780 28 H 7.799403 8.079747 9.041444 8.132549 8.722708 29 H 2.294675 5.008530 7.104773 5.308979 6.572708 30 H 1.966055 5.258989 7.717118 6.553003 7.640051 31 H 5.369148 2.028094 2.070018 3.687757 3.302732 32 H 2.710419 5.047215 7.389931 6.444764 7.412610 33 H 2.845673 3.658674 5.817672 5.208604 5.983895 34 H 3.236805 3.336059 4.711782 2.465350 3.815056 35 H 2.152781 4.758964 6.918473 5.227614 6.458304 36 H 2.214347 2.878015 4.932609 3.745117 4.734245 37 H 1.088723 3.273066 5.785858 4.961651 5.893403 38 H 5.006919 3.356490 3.428904 1.083330 2.131389 39 H 6.838900 3.924305 2.184900 2.124196 1.080670 26 27 28 29 30 26 H 0.000000 27 H 4.806844 0.000000 28 H 3.293498 3.738057 0.000000 29 H 8.692109 8.741147 9.058915 0.000000 30 H 7.935203 8.802329 9.215298 2.543129 0.000000 31 H 8.192593 11.210369 9.069121 6.927131 6.835436 32 H 4.563141 6.211303 6.202889 4.570468 3.376753 33 H 4.312664 6.857436 5.802374 5.009058 4.230928 34 H 7.971557 8.465463 7.610884 3.171356 4.906222 35 H 5.939203 6.069160 6.250494 2.893947 3.358109 36 H 8.648924 9.925701 9.293528 2.580572 3.248726 37 H 6.777369 8.550531 8.079641 3.225053 2.173438 38 H 8.799154 9.693429 8.111552 5.160022 6.769162 39 H 9.791957 11.438933 9.174866 7.366634 8.616302 31 32 33 34 35 31 H 0.000000 32 H 6.447077 0.000000 33 H 4.868835 1.795693 0.000000 34 H 5.282206 5.156572 4.565293 0.000000 35 H 6.648066 2.525861 3.050605 3.250860 0.000000 36 H 4.576722 4.835086 4.424354 2.823500 3.931816 37 H 4.784076 2.699154 2.557526 3.939618 3.032444 38 H 4.767871 6.748605 5.698382 2.105228 5.154597 39 H 4.215770 8.383159 6.962893 4.475587 7.285008 36 37 38 39 36 H 0.000000 37 H 2.387142 0.000000 38 H 4.073714 5.425247 0.000000 39 H 5.659123 6.933151 2.486874 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.834311 0.249972 -0.960041 2 15 0 -4.964646 -0.939651 0.606038 3 8 0 -3.840046 0.216657 0.341346 4 8 0 -1.433277 0.369532 -0.211594 5 8 0 -2.818725 -1.278413 -1.463117 6 8 0 -6.045675 -0.136992 1.459898 7 8 0 -4.281362 -1.909547 1.693011 8 8 0 2.932398 3.077286 1.600112 9 8 0 1.298653 3.818197 -0.305202 10 8 0 1.305302 0.441710 0.789284 11 8 0 -3.172547 1.293542 -1.941876 12 8 0 -5.465674 -1.596943 -0.617068 13 8 0 3.110279 0.163466 -1.602903 14 8 0 5.654593 -3.517477 -0.692605 15 7 0 3.527234 -0.317758 0.614337 16 7 0 4.383934 -1.659680 -1.091172 17 6 0 -0.335729 1.055186 -0.863725 18 6 0 2.654756 0.764797 1.085764 19 6 0 0.632760 1.546618 0.190237 20 6 0 2.937761 2.174688 0.515867 21 6 0 1.722842 2.453929 -0.401922 22 6 0 3.628983 -0.556735 -0.759994 23 6 0 5.020625 -2.583699 -0.231835 24 6 0 4.093536 -1.189305 1.525597 25 6 0 4.817253 -2.272343 1.171708 26 1 0 -3.695227 -1.536345 -1.809055 27 1 0 -5.657176 0.503921 2.076022 28 1 0 -3.894807 -2.692176 1.268502 29 1 0 2.388266 3.833580 1.306676 30 1 0 1.632774 4.298342 -1.076753 31 1 0 4.487457 -1.830129 -2.084628 32 1 0 -0.725018 1.906872 -1.429094 33 1 0 0.171142 0.354329 -1.534071 34 1 0 2.802247 0.809880 2.168856 35 1 0 0.085045 2.117252 0.954078 36 1 0 3.891672 2.213541 -0.025464 37 1 0 1.960416 2.178669 -1.428133 38 1 0 3.916934 -0.931989 2.563000 39 1 0 5.254387 -2.925447 1.913474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2986870 0.0839262 0.0745162 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2771.9918720893 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44843283 A.U. after 13 cycles Convg = 0.4195D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003283141 RMS 0.000646694 Step number 22 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00240 0.00293 0.00492 0.01065 Eigenvalues --- 0.01313 0.01978 0.02208 0.02439 0.02510 Eigenvalues --- 0.02595 0.02662 0.02700 0.02766 0.02809 Eigenvalues --- 0.02853 0.02947 0.03390 0.03721 0.04135 Eigenvalues --- 0.04622 0.05210 0.05317 0.05398 0.05421 Eigenvalues --- 0.05424 0.05523 0.05742 0.05807 0.05960 Eigenvalues --- 0.06073 0.06574 0.06625 0.07137 0.07717 Eigenvalues --- 0.08677 0.10529 0.11646 0.13652 0.13833 Eigenvalues --- 0.14217 0.14587 0.14748 0.15056 0.15433 Eigenvalues --- 0.15812 0.16002 0.16017 0.16043 0.16150 Eigenvalues --- 0.16185 0.16393 0.16657 0.17479 0.17888 Eigenvalues --- 0.19030 0.20215 0.21100 0.21567 0.21886 Eigenvalues --- 0.21991 0.22140 0.22436 0.22734 0.23659 Eigenvalues --- 0.23973 0.24585 0.25010 0.25548 0.26282 Eigenvalues --- 0.26575 0.27971 0.28133 0.28917 0.33652 Eigenvalues --- 0.33938 0.34227 0.34299 0.34386 0.34845 Eigenvalues --- 0.37223 0.38013 0.39143 0.41616 0.44553 Eigenvalues --- 0.47430 0.48552 0.49323 0.50272 0.51190 Eigenvalues --- 0.51665 0.52213 0.53264 0.55833 0.57219 Eigenvalues --- 0.61027 0.61242 0.63479 0.66406 0.77053 Eigenvalues --- 0.77287 0.81656 0.92192 0.93313 0.93692 Eigenvalues --- 0.94978 0.95813 0.98431 0.99927 1.00033 Eigenvalues --- 1.047631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.410 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00576 -0.00576 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.04102266 RMS(Int)= 0.00041526 Iteration 2 RMS(Cart)= 0.00113087 RMS(Int)= 0.00006094 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00006094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10871 0.00262 0.00002 0.00372 0.00374 3.11246 R2 3.01017 0.00096 -0.00001 -0.00087 -0.00088 3.00928 R3 3.04081 0.00048 -0.00005 -0.00435 -0.00440 3.03641 R4 2.78210 0.00130 -0.00001 0.00020 0.00020 2.78230 R5 3.08890 -0.00070 -0.00001 -0.00220 -0.00222 3.08668 R6 3.01289 -0.00046 -0.00002 -0.00252 -0.00254 3.01036 R7 3.04069 0.00047 -0.00003 -0.00295 -0.00298 3.03771 R8 2.78954 0.00188 0.00001 0.00217 0.00219 2.79173 R9 2.73848 0.00054 0.00000 0.00095 0.00095 2.73943 R10 1.84619 0.00328 0.00001 0.00358 0.00359 1.84978 R11 1.83343 0.00176 -0.00001 0.00050 0.00049 1.83393 R12 1.83424 0.00167 -0.00000 0.00067 0.00066 1.83491 R13 2.66599 0.00280 -0.00006 0.00043 0.00037 2.66636 R14 1.84591 0.00045 -0.00001 -0.00060 -0.00061 1.84530 R15 2.70602 -0.00201 0.00002 -0.00216 -0.00214 2.70388 R16 1.82969 0.00061 -0.00001 0.00019 0.00018 1.82987 R17 2.68136 -0.00124 -0.00004 -0.00689 -0.00696 2.67439 R18 2.69377 0.00161 -0.00002 0.00274 0.00268 2.69645 R19 2.31307 -0.00070 0.00001 0.00000 0.00001 2.31308 R20 2.30374 -0.00019 0.00000 -0.00033 -0.00033 2.30340 R21 2.77435 0.00090 0.00004 0.00594 0.00598 2.78033 R22 2.64308 0.00122 -0.00001 0.00049 0.00048 2.64357 R23 2.61212 0.00083 -0.00000 0.00058 0.00057 2.61270 R24 2.60214 0.00159 -0.00001 0.00066 0.00065 2.60279 R25 2.67090 0.00072 -0.00000 0.00035 0.00034 2.67125 R26 1.91481 0.00084 -0.00000 0.00063 0.00063 1.91544 R27 2.85987 0.00008 0.00001 0.00123 0.00124 2.86111 R28 2.06712 0.00009 0.00000 0.00020 0.00020 2.06732 R29 2.06792 -0.00017 -0.00000 -0.00063 -0.00063 2.06728 R30 2.92307 0.00013 0.00000 -0.00046 -0.00043 2.92264 R31 2.06739 0.00003 -0.00001 -0.00026 -0.00026 2.06713 R32 2.90437 0.00044 0.00001 0.00180 0.00180 2.90617 R33 2.07790 -0.00021 -0.00000 -0.00065 -0.00066 2.07724 R34 2.92532 0.00127 -0.00001 0.00376 0.00381 2.92913 R35 2.07396 -0.00039 0.00003 0.00143 0.00145 2.07542 R36 2.05739 0.00081 -0.00002 0.00002 -0.00000 2.05738 R37 2.74384 0.00179 -0.00001 0.00115 0.00114 2.74498 R38 2.55076 -0.00012 0.00000 -0.00027 -0.00027 2.55049 R39 2.04720 0.00083 -0.00000 0.00070 0.00070 2.04790 R40 2.04217 0.00067 0.00000 0.00063 0.00063 2.04280 A1 1.73913 -0.00026 -0.00002 -0.00295 -0.00298 1.73616 A2 1.80700 -0.00035 0.00002 -0.00019 -0.00017 1.80683 A3 1.98393 0.00024 -0.00002 -0.00128 -0.00130 1.98263 A4 1.78203 0.00048 0.00004 0.00566 0.00569 1.78773 A5 2.05129 -0.00023 -0.00000 -0.00072 -0.00073 2.05057 A6 2.05669 0.00007 -0.00000 -0.00044 -0.00045 2.05624 A7 1.76918 0.00053 0.00003 0.00405 0.00408 1.77326 A8 1.81691 0.00032 0.00003 0.00354 0.00357 1.82048 A9 1.99801 -0.00079 -0.00003 -0.00388 -0.00391 1.99410 A10 1.80246 -0.00084 0.00000 -0.00193 -0.00193 1.80053 A11 2.02392 0.00045 0.00000 0.00091 0.00091 2.02483 A12 2.02135 0.00034 -0.00002 -0.00168 -0.00169 2.01965 A13 2.16887 0.00208 -0.00003 0.00257 0.00255 2.17142 A14 2.08314 0.00107 -0.00000 0.00166 0.00165 2.08479 A15 1.93134 0.00002 -0.00001 -0.00075 -0.00076 1.93058 A16 1.98358 0.00006 0.00000 -0.00042 -0.00042 1.98316 A17 1.93873 0.00041 0.00002 0.00220 0.00222 1.94094 A18 1.84066 0.00023 -0.00001 0.00670 0.00670 1.84735 A19 1.89274 0.00041 -0.00000 0.00201 0.00201 1.89475 A20 1.93909 0.00014 0.00009 0.00659 0.00612 1.94521 A21 2.07687 0.00094 -0.00002 0.00127 0.00125 2.07812 A22 2.09060 -0.00081 0.00001 -0.00063 -0.00062 2.08998 A23 2.10626 -0.00010 -0.00001 -0.00085 -0.00085 2.10541 A24 2.24516 0.00026 -0.00001 0.00019 0.00018 2.24533 A25 2.01148 -0.00031 0.00001 -0.00027 -0.00026 2.01122 A26 2.02652 0.00005 -0.00000 0.00011 0.00011 2.02663 A27 1.90173 -0.00056 0.00001 -0.00119 -0.00118 1.90055 A28 1.90863 0.00012 -0.00001 -0.00067 -0.00069 1.90794 A29 1.90017 0.00012 0.00000 0.00012 0.00012 1.90029 A30 1.91226 0.00028 -0.00000 0.00023 0.00023 1.91249 A31 1.91577 0.00034 -0.00001 0.00077 0.00075 1.91653 A32 1.92505 -0.00030 0.00003 0.00071 0.00073 1.92578 A33 1.90731 -0.00046 0.00006 0.00876 0.00891 1.91621 A34 1.88028 0.00072 -0.00001 0.00214 0.00188 1.88216 A35 1.92246 -0.00004 -0.00002 -0.00479 -0.00473 1.91773 A36 2.03204 0.00022 -0.00005 -0.00218 -0.00213 2.02991 A37 1.84229 -0.00001 -0.00003 -0.00475 -0.00481 1.83748 A38 1.87814 -0.00046 0.00004 0.00015 0.00020 1.87834 A39 1.92080 0.00017 0.00000 0.00092 0.00100 1.92180 A40 1.85966 -0.00051 0.00009 0.00432 0.00416 1.86382 A41 1.92339 -0.00007 -0.00003 -0.00474 -0.00470 1.91869 A42 1.95764 0.00037 -0.00003 -0.00140 -0.00130 1.95634 A43 1.91085 -0.00029 -0.00001 -0.00096 -0.00103 1.90982 A44 1.89081 0.00033 -0.00002 0.00186 0.00185 1.89266 A45 1.87475 0.00028 -0.00001 -0.00431 -0.00432 1.87043 A46 1.91480 0.00067 -0.00002 0.00872 0.00872 1.92353 A47 1.93878 -0.00046 0.00001 0.00027 0.00022 1.93899 A48 1.81240 -0.00049 0.00004 -0.00087 -0.00096 1.81144 A49 1.95305 -0.00020 -0.00002 -0.00408 -0.00402 1.94903 A50 1.96419 0.00024 0.00000 0.00018 0.00022 1.96441 A51 1.90319 -0.00028 -0.00000 -0.00018 -0.00008 1.90311 A52 1.94368 0.00040 -0.00006 0.00425 0.00422 1.94790 A53 1.94892 -0.00011 0.00000 -0.00327 -0.00332 1.94561 A54 1.79438 0.00014 0.00003 0.00295 0.00275 1.79713 A55 1.94839 -0.00033 0.00004 -0.00319 -0.00314 1.94525 A56 1.91981 0.00020 -0.00001 -0.00002 0.00005 1.91987 A57 2.14754 0.00005 -0.00001 0.00014 0.00013 2.14767 A58 2.13886 0.00026 -0.00000 -0.00064 -0.00065 2.13821 A59 1.99661 -0.00031 0.00001 0.00040 0.00041 1.99702 A60 2.10044 0.00024 -0.00000 0.00028 0.00028 2.10071 A61 2.21736 0.00011 0.00000 0.00029 0.00029 2.21765 A62 1.96539 -0.00035 0.00000 -0.00057 -0.00057 1.96482 A63 2.15643 0.00044 -0.00000 0.00064 0.00063 2.15706 A64 1.99846 -0.00013 -0.00001 -0.00060 -0.00061 1.99786 A65 2.12827 -0.00031 0.00001 -0.00004 -0.00004 2.12824 A66 2.09507 0.00007 0.00000 0.00012 0.00012 2.09520 A67 2.06832 -0.00018 -0.00000 -0.00087 -0.00087 2.06744 A68 2.11979 0.00011 -0.00000 0.00075 0.00075 2.12054 D1 -2.21271 -0.00017 -0.00005 -0.00568 -0.00573 -2.21844 D2 -0.37925 0.00017 -0.00002 -0.00062 -0.00063 -0.37988 D3 1.87306 0.00015 -0.00002 -0.00218 -0.00220 1.87086 D4 -2.62344 -0.00034 -0.00032 -0.02745 -0.02777 -2.65121 D5 1.80599 -0.00002 -0.00034 -0.02780 -0.02814 1.77785 D6 -0.47288 -0.00036 -0.00036 -0.03161 -0.03197 -0.50485 D7 1.16839 -0.00060 -0.00062 -0.05700 -0.05762 1.11077 D8 2.96906 -0.00083 -0.00063 -0.05852 -0.05914 2.90992 D9 -1.03857 -0.00067 -0.00060 -0.05485 -0.05545 -1.09402 D10 -2.65728 0.00028 0.00027 0.02383 0.02410 -2.63318 D11 1.75882 0.00092 0.00025 0.02356 0.02381 1.78262 D12 -0.46512 0.00076 0.00027 0.02558 0.02585 -0.43927 D13 -0.64239 -0.00008 0.00002 0.00250 0.00253 -0.63986 D14 1.23598 0.00019 0.00006 0.00699 0.00705 1.24303 D15 -2.81719 0.00026 0.00004 0.00388 0.00392 -2.81327 D16 -1.72381 0.00054 0.00019 0.01634 0.01653 -1.70728 D17 2.71722 0.00014 0.00015 0.01149 0.01164 2.72886 D18 0.48559 0.00000 0.00016 0.01297 0.01313 0.49873 D19 2.72914 -0.00017 -0.00015 -0.01809 -0.01824 2.71090 D20 0.63937 -0.00025 -0.00014 -0.01726 -0.01740 0.62197 D21 -1.46504 -0.00003 -0.00016 -0.01779 -0.01795 -1.48299 D22 -2.33248 -0.00079 0.00039 -0.03820 -0.03773 -2.37021 D23 -0.37325 -0.00089 0.00042 -0.03720 -0.03687 -0.41012 D24 1.80956 -0.00043 0.00041 -0.03048 -0.03007 1.77950 D25 -2.54398 -0.00017 0.00039 0.00106 0.00137 -2.54261 D26 1.77113 -0.00039 0.00039 -0.00467 -0.00419 1.76695 D27 -0.38265 -0.00087 0.00045 -0.00537 -0.00493 -0.38757 D28 -2.31746 -0.00023 0.00056 0.04217 0.04275 -2.27470 D29 -0.09454 0.00023 0.00053 0.04677 0.04740 -0.04713 D30 1.94935 0.00007 0.00057 0.04556 0.04614 1.99549 D31 2.50483 0.00006 -0.00058 -0.04785 -0.04846 2.45637 D32 0.37843 -0.00017 -0.00059 -0.04933 -0.05003 0.32841 D33 -1.66928 -0.00024 -0.00060 -0.05151 -0.05211 -1.72139 D34 1.15286 0.00046 -0.00022 -0.00910 -0.00939 1.14347 D35 -0.98147 -0.00029 -0.00021 -0.01744 -0.01759 -0.99905 D36 -3.06323 0.00017 -0.00022 -0.01289 -0.01311 -3.07633 D37 -1.84243 0.00028 -0.00015 -0.00746 -0.00769 -1.85011 D38 2.30644 -0.00046 -0.00015 -0.01581 -0.01588 2.29055 D39 0.22468 -0.00001 -0.00016 -0.01125 -0.01140 0.21327 D40 0.10801 -0.00006 0.00005 0.00613 0.00618 0.11419 D41 -3.05318 0.00013 0.00001 0.00070 0.00071 -3.05246 D42 3.10194 0.00006 -0.00001 0.00450 0.00449 3.10643 D43 -0.05925 0.00025 -0.00005 -0.00093 -0.00098 -0.06023 D44 3.04501 0.00017 -0.00003 0.00019 0.00016 3.04516 D45 -0.10349 0.00011 -0.00003 -0.00093 -0.00096 -0.10445 D46 0.05223 -0.00010 0.00004 0.00167 0.00171 0.05394 D47 -3.09627 -0.00016 0.00004 0.00055 0.00059 -3.09568 D48 -3.12416 -0.00004 -0.00002 -0.00774 -0.00776 -3.13192 D49 0.03692 -0.00022 0.00002 -0.00235 -0.00233 0.03458 D50 0.00874 -0.00013 0.00004 -0.00325 -0.00321 0.00553 D51 -3.11336 -0.00032 0.00008 0.00213 0.00221 -3.11115 D52 3.13805 -0.00000 0.00004 0.00364 0.00369 -3.14145 D53 -0.00301 0.00005 0.00003 0.00448 0.00451 0.00150 D54 0.00521 0.00009 -0.00002 -0.00087 -0.00089 0.00431 D55 -3.13585 0.00015 -0.00003 -0.00003 -0.00007 -3.13592 D56 1.21443 0.00002 -0.00004 -0.01223 -0.01218 1.20225 D57 -3.00169 -0.00028 0.00006 -0.00710 -0.00713 -3.00882 D58 -0.90217 0.00018 0.00000 -0.00633 -0.00633 -0.90850 D59 -2.98124 -0.00001 -0.00005 -0.01363 -0.01359 -2.99483 D60 -0.91418 -0.00031 0.00004 -0.00849 -0.00854 -0.92271 D61 1.18535 0.00016 -0.00001 -0.00772 -0.00774 1.17761 D62 -0.86488 0.00001 -0.00003 -0.01212 -0.01206 -0.87694 D63 1.20218 -0.00028 0.00006 -0.00698 -0.00701 1.19518 D64 -2.98147 0.00018 0.00001 -0.00621 -0.00621 -2.98769 D65 1.80566 0.00049 -0.00025 -0.01709 -0.01737 1.78829 D66 -0.22222 -0.00015 -0.00024 -0.02471 -0.02493 -0.24716 D67 -2.34523 -0.00003 -0.00026 -0.02219 -0.02246 -2.36769 D68 -2.32910 0.00061 -0.00022 -0.00534 -0.00558 -2.33468 D69 1.92620 -0.00003 -0.00021 -0.01296 -0.01315 1.91305 D70 -0.19681 0.00010 -0.00023 -0.01045 -0.01067 -0.20749 D71 -0.26683 0.00040 -0.00025 -0.01267 -0.01291 -0.27974 D72 -2.29471 -0.00024 -0.00024 -0.02029 -0.02048 -2.31519 D73 1.86546 -0.00011 -0.00026 -0.01778 -0.01800 1.84746 D74 -2.55953 -0.00028 0.00048 0.02530 0.02580 -2.53374 D75 -0.49522 0.00013 0.00042 0.03162 0.03203 -0.46318 D76 1.56200 0.00029 0.00044 0.03178 0.03219 1.59420 D77 1.62078 -0.00036 0.00043 0.02219 0.02263 1.64341 D78 -2.59809 0.00004 0.00038 0.02850 0.02887 -2.56922 D79 -0.54087 0.00020 0.00040 0.02866 0.02902 -0.51185 D80 -0.49034 -0.00046 0.00048 0.02303 0.02349 -0.46686 D81 1.57397 -0.00005 0.00042 0.02934 0.02973 1.60370 D82 -2.65199 0.00011 0.00044 0.02950 0.02989 -2.62211 D83 0.46036 -0.00031 -0.00012 0.00096 0.00084 0.46121 D84 -1.57527 -0.00024 -0.00010 -0.00237 -0.00251 -1.57778 D85 2.63064 -0.00002 -0.00016 -0.00025 -0.00039 2.63025 D86 2.45989 0.00005 -0.00012 -0.00064 -0.00082 2.45908 D87 0.42426 0.00011 -0.00011 -0.00396 -0.00417 0.42009 D88 -1.65301 0.00033 -0.00017 -0.00185 -0.00205 -1.65506 D89 -1.70773 -0.00038 -0.00011 -0.00602 -0.00616 -1.71389 D90 2.53982 -0.00031 -0.00010 -0.00935 -0.00952 2.53031 D91 0.46255 -0.00009 -0.00016 -0.00724 -0.00740 0.45515 D92 3.13258 0.00016 -0.00006 -0.00252 -0.00258 3.13000 D93 -0.01140 0.00008 -0.00005 -0.00280 -0.00285 -0.01424 D94 -0.00959 0.00010 -0.00005 -0.00342 -0.00347 -0.01306 D95 3.12962 0.00002 -0.00004 -0.00370 -0.00374 3.12588 D96 -0.01471 -0.00008 0.00002 0.00072 0.00074 -0.01398 D97 3.12934 0.00000 0.00001 0.00101 0.00102 3.13035 D98 3.13428 -0.00002 0.00002 0.00192 0.00194 3.13622 D99 -0.00485 0.00006 0.00001 0.00221 0.00221 -0.00264 Item Value Threshold Converged? Maximum Force 0.003283 0.002500 NO RMS Force 0.000647 0.001667 YES Maximum Displacement 0.216127 0.010000 NO RMS Displacement 0.041402 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.901999 0.000000 3 O 1.647041 1.633401 0.000000 4 O 1.592444 3.854714 2.472265 0.000000 5 O 1.606798 3.004111 2.555834 2.493817 0.000000 6 O 4.038115 1.593012 2.500423 4.936795 4.498809 7 O 3.732641 1.607487 2.559215 4.133309 3.567813 8 O 6.932471 8.948634 7.489839 5.465345 7.852629 9 O 5.509580 7.947488 6.338592 4.413008 6.653347 10 O 4.494600 6.406377 5.148127 2.910903 5.019003 11 O 1.472327 3.833225 2.611871 2.620694 2.637657 12 O 3.225427 1.477317 2.613981 4.492531 2.778527 13 O 5.886854 8.340764 7.124439 4.670169 5.991793 14 O 9.214017 10.893699 10.161649 8.032805 8.705028 15 N 6.540223 8.467576 7.347751 5.039778 6.706640 16 N 7.379894 9.416007 8.458456 6.145742 7.115619 17 C 2.628175 5.253776 3.806328 1.449642 3.449337 18 C 5.869257 7.809469 6.545792 4.296229 6.367366 19 C 3.872805 6.141972 4.668931 2.411466 4.758074 20 C 6.258773 8.499186 7.062228 4.783576 6.991432 21 C 5.091763 7.574477 6.050865 3.787993 5.965170 22 C 6.439343 8.617431 7.506482 5.103843 6.435167 23 C 8.313876 10.058940 9.228460 7.038259 7.961808 24 C 7.477252 9.075136 8.112381 5.979176 7.512064 25 C 8.295517 9.831240 8.995228 6.891672 8.099462 26 H 2.155798 2.752182 2.749664 3.360724 0.978863 27 H 4.153619 2.172253 2.531048 4.815012 4.876985 28 H 3.854390 2.157805 3.048788 4.204536 3.292933 29 H 6.787125 8.876182 7.346268 5.435605 7.857822 30 H 6.039107 8.618476 7.003994 5.069055 7.139319 31 H 7.585620 9.730509 8.794415 6.494507 7.217100 32 H 2.718995 5.507540 3.979856 2.085054 3.783925 33 H 3.071288 5.708735 4.433326 2.079532 3.398521 34 H 6.482639 8.127969 6.925451 4.890547 7.028658 35 H 3.949003 5.923884 4.406337 2.593257 5.082664 36 H 7.058417 9.416184 7.991531 5.629012 7.678123 37 H 5.177295 7.855359 6.371052 4.024008 5.873167 38 H 7.710483 9.096355 8.148065 6.170085 7.868931 39 H 9.124891 10.446152 9.708381 7.728579 8.879764 6 7 8 9 10 6 O 0.000000 7 O 2.507581 0.000000 8 O 9.590518 8.815345 0.000000 9 O 8.571628 8.285120 2.635147 0.000000 10 O 7.389621 6.126579 3.187470 3.545416 0.000000 11 O 4.664269 4.982678 7.293071 5.391583 5.312521 12 O 2.604712 2.612943 9.878536 8.681053 7.187985 13 O 9.571436 8.268683 4.350185 4.273177 3.014126 14 O 12.271654 10.244992 7.496202 8.533903 6.080058 15 N 9.579876 8.009749 3.585459 4.784818 2.361691 16 N 10.748071 9.006315 5.646975 6.329510 4.185054 17 C 6.291036 5.575393 4.579129 3.270848 2.411223 18 C 8.755089 7.460970 2.381399 3.620406 1.415228 19 C 7.014611 6.214519 3.115067 2.418272 1.426897 20 C 9.345341 8.396604 1.410978 2.466418 2.394978 21 C 8.419048 7.735021 2.429924 1.430831 2.380924 22 C 9.858261 8.314377 4.399042 4.972104 2.972578 23 C 11.379174 9.439926 6.308214 7.400550 4.912700 24 C 10.175863 8.388785 4.415836 6.019104 3.323633 25 C 11.032372 9.076346 5.683417 7.184589 4.467606 26 H 4.214671 3.550075 8.782151 7.486616 5.982181 27 H 0.970472 2.803152 9.043364 8.119425 7.068039 28 H 3.344759 0.970991 8.966410 8.498714 6.078079 29 H 9.425797 8.902841 0.976490 1.981336 3.610488 30 H 9.267977 9.050577 3.231367 0.968325 4.299215 31 H 11.120653 9.425865 6.342937 6.717543 4.862195 32 H 6.412916 6.102681 4.918218 3.023567 3.348576 33 H 6.922203 5.951057 4.983355 3.853903 2.594854 34 H 8.956636 7.631656 2.337951 4.187491 2.062085 35 H 6.570317 6.022026 3.111567 2.435474 2.076967 36 H 10.332193 9.321012 2.076673 3.069837 3.242690 37 H 8.825721 8.095824 3.312094 2.091216 2.910662 38 H 10.071637 8.319616 4.225005 6.137463 3.451845 39 H 11.616796 9.558950 6.436396 8.125735 5.323498 11 12 13 14 15 11 O 0.000000 12 O 3.919997 0.000000 13 O 6.321241 8.681143 0.000000 14 O 10.075854 11.145349 4.566467 0.000000 15 N 7.322402 9.099879 2.307170 4.059603 0.000000 16 N 8.093358 9.720574 2.281991 2.285983 2.333929 17 C 3.053211 5.766518 3.551362 7.478032 4.320357 18 C 6.579345 8.598113 2.796529 5.526919 1.471289 19 C 4.360398 6.897107 3.323070 7.173935 3.462722 20 C 6.643130 9.266187 2.942564 6.424224 2.563868 21 C 5.260030 8.243645 2.925743 7.147379 3.454434 22 C 7.090035 9.038239 1.224029 3.588497 1.398916 23 C 9.176176 10.418091 3.616362 1.218908 2.843891 24 C 8.410520 9.753129 3.547616 3.574930 1.382580 25 C 9.261319 10.380813 4.067767 2.393718 2.407877 26 H 2.898508 2.078925 6.923408 9.530665 7.676779 27 H 4.774006 3.421157 9.442216 12.243374 9.316479 28 H 5.183393 2.689567 7.984710 9.659746 7.766324 29 H 6.972433 9.803489 4.759839 8.293643 4.368823 30 H 5.738704 9.246724 4.421563 8.790858 5.265544 31 H 8.192602 9.893614 2.470015 2.479921 3.240295 32 H 2.575431 5.938807 4.133137 8.342240 5.182531 33 H 3.531679 6.016048 2.839842 6.682297 3.982066 34 H 7.277259 9.049539 3.842027 5.918176 2.051711 35 H 4.403504 6.856270 4.392156 8.097689 4.245552 36 H 7.372887 10.092836 2.733622 6.031013 2.632190 37 H 5.229124 8.342841 2.316356 6.815623 3.577652 38 H 8.694144 9.914544 4.382902 4.506628 2.080175 39 H 10.165027 11.028590 5.148654 2.702394 3.387924 16 17 18 19 20 16 N 0.000000 17 C 5.378247 0.000000 18 C 3.693054 3.568304 0.000000 19 C 5.077458 1.514035 2.348616 0.000000 20 C 4.409575 3.720194 1.546595 2.416098 0.000000 21 C 4.938976 2.531525 2.436643 1.537878 1.550027 22 C 1.377338 4.212700 2.474184 3.759357 3.102801 23 C 1.413563 6.450455 4.310887 6.029896 5.250180 24 C 2.674587 5.485344 2.468767 4.613039 3.692973 25 C 2.384267 6.426825 3.732340 5.748773 4.869197 26 H 8.013463 4.349154 7.340136 5.680794 7.947398 27 H 10.670383 6.124266 8.383783 6.666426 8.925740 28 H 8.547149 5.591941 7.391204 6.301795 8.419924 29 H 6.329179 4.506875 3.100137 3.135050 1.922706 30 H 6.558078 3.810908 4.268642 3.190821 2.961491 31 H 1.013607 5.667859 4.492551 5.579574 5.030482 32 H 6.167404 1.093978 4.357649 2.144552 4.158552 33 H 4.595067 1.093959 3.605106 2.147471 3.877087 34 H 4.384601 4.376760 1.093877 3.046203 2.147738 35 H 6.070817 2.146524 2.930887 1.099228 2.908762 36 H 4.057976 4.450325 2.202873 3.336141 1.098265 37 H 4.539349 2.606437 2.968181 2.185222 2.177674 38 H 3.755509 5.805905 2.580600 4.763799 3.837727 39 H 3.374825 7.374925 4.592380 6.662196 5.768663 21 22 23 24 25 21 C 0.000000 22 C 3.573099 0.000000 23 C 6.016244 2.515375 0.000000 24 C 4.751160 2.416486 2.427919 0.000000 25 C 5.858871 2.843851 1.452581 1.349661 0.000000 26 H 6.877605 7.382531 8.840325 8.455514 9.005644 27 H 8.055579 9.706205 11.289462 9.905635 10.845335 28 H 7.803449 7.979921 8.934139 8.092045 8.655553 29 H 2.321592 5.023544 7.110832 5.311276 6.574218 30 H 1.966465 5.256480 7.711165 6.549128 7.634444 31 H 5.359286 2.028501 2.070511 3.688153 3.303425 32 H 2.714064 4.981268 7.332496 6.422496 7.377293 33 H 2.842655 3.566689 5.738029 5.159877 5.923485 34 H 3.244896 3.336647 4.710004 2.461547 3.811160 35 H 2.154738 4.751247 6.926735 5.257452 6.481861 36 H 2.216884 2.894013 4.930480 3.729282 4.721073 37 H 1.088721 3.262178 5.773755 4.953789 5.883194 38 H 5.005670 3.356635 3.429767 1.083703 2.131552 39 H 6.834829 3.924755 2.185166 2.124786 1.081005 26 27 28 29 30 26 H 0.000000 27 H 4.764434 0.000000 28 H 3.282221 3.737783 0.000000 29 H 8.749672 8.853766 9.127897 0.000000 30 H 7.946375 8.857406 9.235559 2.562701 0.000000 31 H 8.068633 11.109725 8.922016 6.941012 6.830426 32 H 4.555413 6.244456 6.208546 4.635017 3.395155 33 H 4.325535 6.869206 5.790303 5.042532 4.241589 34 H 7.982455 8.504410 7.618692 3.185743 4.915453 35 H 5.935878 6.094521 6.272965 2.959940 3.352158 36 H 8.637706 9.951758 9.276677 2.574523 3.256216 37 H 6.771181 8.566101 8.069230 3.244110 2.171757 38 H 8.803599 9.719637 8.108234 5.157708 6.765944 39 H 9.759229 11.420952 9.119384 7.365629 8.610853 31 32 33 34 35 31 H 0.000000 32 H 6.359088 0.000000 33 H 4.762586 1.795961 0.000000 34 H 5.282540 5.170579 4.550611 0.000000 35 H 6.631648 2.522618 3.050678 3.300769 0.000000 36 H 4.594101 4.829502 4.395929 2.814848 3.951025 37 H 4.770390 2.683980 2.547510 3.944829 3.027281 38 H 4.768629 6.746400 5.668611 2.099410 5.199222 39 H 4.216436 8.355356 6.909658 4.471515 7.316025 36 37 38 39 36 H 0.000000 37 H 2.388284 0.000000 38 H 4.049580 5.419901 0.000000 39 H 5.641879 6.923767 2.487754 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.815947 0.275097 -0.951440 2 15 0 -4.938940 -0.942423 0.608092 3 8 0 -3.816719 0.217219 0.355406 4 8 0 -1.414850 0.391981 -0.203682 5 8 0 -2.800254 -1.242134 -1.480180 6 8 0 -6.035089 -0.149551 1.449220 7 8 0 -4.269120 -1.911840 1.701521 8 8 0 2.992770 3.084292 1.583590 9 8 0 1.342873 3.834927 -0.329100 10 8 0 1.301616 0.487363 0.837987 11 8 0 -3.163344 1.334254 -1.913339 12 8 0 -5.419128 -1.600975 -0.624058 13 8 0 3.032831 0.122347 -1.602221 14 8 0 5.548604 -3.581201 -0.703759 15 7 0 3.506326 -0.328150 0.610445 16 7 0 4.289306 -1.714180 -1.096333 17 6 0 -0.310335 1.063073 -0.860298 18 6 0 2.663389 0.777753 1.091203 19 6 0 0.646293 1.578949 0.193759 20 6 0 2.966786 2.176048 0.504111 21 6 0 1.748699 2.465230 -0.409795 22 6 0 3.561729 -0.593518 -0.761953 23 6 0 4.940772 -2.631559 -0.240665 24 6 0 4.086853 -1.193377 1.519235 25 6 0 4.783211 -2.293328 1.163175 26 1 0 -3.692512 -1.512351 -1.778560 27 1 0 -5.658334 0.494913 2.069332 28 1 0 -3.862568 -2.687154 1.281489 29 1 0 2.490555 3.866953 1.285674 30 1 0 1.681098 4.302924 -1.106426 31 1 0 4.360671 -1.902536 -2.089725 32 1 0 -0.694558 1.901610 -1.448530 33 1 0 0.203464 0.347457 -1.508875 34 1 0 2.839025 0.826253 2.169798 35 1 0 0.089935 2.171540 0.933762 36 1 0 3.917714 2.187652 -0.045240 37 1 0 1.975285 2.176382 -1.434752 38 1 0 3.946128 -0.914972 2.557068 39 1 0 5.232076 -2.941558 1.902695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949093 0.0850449 0.0751370 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2774.7664360046 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44870783 A.U. after 12 cycles Convg = 0.6941D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002745512 RMS 0.000567789 Step number 23 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 2.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00169 0.00250 0.00300 0.00519 0.01084 Eigenvalues --- 0.01251 0.01652 0.02026 0.02437 0.02472 Eigenvalues --- 0.02596 0.02643 0.02665 0.02745 0.02798 Eigenvalues --- 0.02810 0.02856 0.03381 0.03855 0.04245 Eigenvalues --- 0.04665 0.05216 0.05297 0.05362 0.05418 Eigenvalues --- 0.05431 0.05524 0.05717 0.05800 0.05925 Eigenvalues --- 0.05952 0.06538 0.06769 0.07516 0.07864 Eigenvalues --- 0.08676 0.10580 0.11610 0.13657 0.13830 Eigenvalues --- 0.14384 0.14598 0.14898 0.15089 0.15458 Eigenvalues --- 0.15897 0.15994 0.16004 0.16027 0.16144 Eigenvalues --- 0.16242 0.16398 0.17122 0.17691 0.17970 Eigenvalues --- 0.19388 0.19926 0.21394 0.21532 0.21703 Eigenvalues --- 0.21983 0.22143 0.22296 0.22444 0.23601 Eigenvalues --- 0.23986 0.24582 0.25004 0.25398 0.26159 Eigenvalues --- 0.26943 0.28041 0.28217 0.30528 0.33642 Eigenvalues --- 0.33925 0.34229 0.34297 0.34356 0.34876 Eigenvalues --- 0.37238 0.37622 0.38942 0.41622 0.44268 Eigenvalues --- 0.45600 0.48543 0.49274 0.50255 0.51200 Eigenvalues --- 0.51632 0.52120 0.53285 0.54275 0.56789 Eigenvalues --- 0.61027 0.61273 0.62866 0.66105 0.76540 Eigenvalues --- 0.77112 0.78310 0.91921 0.92200 0.93707 Eigenvalues --- 0.95018 0.95974 0.98405 0.99615 0.99962 Eigenvalues --- 1.026671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.894 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.53042 -0.53042 Cosine: 0.894 > 0.500 Length: 1.118 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.04691286 RMS(Int)= 0.00076444 Iteration 2 RMS(Cart)= 0.00156820 RMS(Int)= 0.00009775 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00009773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009773 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11246 0.00256 0.00199 0.00657 0.00856 3.12101 R2 3.00928 0.00122 -0.00047 0.00126 0.00079 3.01007 R3 3.03641 0.00133 -0.00233 -0.00102 -0.00335 3.03305 R4 2.78230 0.00125 0.00010 0.00118 0.00129 2.78358 R5 3.08668 -0.00097 -0.00118 -0.00218 -0.00335 3.08333 R6 3.01036 0.00025 -0.00134 -0.00152 -0.00286 3.00749 R7 3.03771 0.00134 -0.00158 -0.00002 -0.00160 3.03611 R8 2.79173 0.00149 0.00116 0.00302 0.00418 2.79590 R9 2.73943 0.00034 0.00050 0.00123 0.00173 2.74116 R10 1.84978 0.00275 0.00190 0.00626 0.00816 1.85794 R11 1.83393 0.00154 0.00026 0.00207 0.00233 1.83626 R12 1.83491 0.00133 0.00035 0.00199 0.00235 1.83725 R13 2.66636 0.00167 0.00020 0.00302 0.00322 2.66958 R14 1.84530 0.00041 -0.00032 0.00137 0.00105 1.84634 R15 2.70388 -0.00159 -0.00114 -0.00319 -0.00432 2.69956 R16 1.82987 0.00047 0.00010 0.00084 0.00094 1.83081 R17 2.67439 -0.00043 -0.00369 -0.00586 -0.00954 2.66485 R18 2.69645 0.00162 0.00142 0.00587 0.00721 2.70366 R19 2.31308 -0.00043 0.00000 -0.00059 -0.00058 2.31249 R20 2.30340 -0.00005 -0.00018 -0.00071 -0.00089 2.30252 R21 2.78033 0.00020 0.00317 0.00338 0.00656 2.78689 R22 2.64357 0.00060 0.00026 0.00043 0.00069 2.64426 R23 2.61270 0.00057 0.00030 0.00073 0.00104 2.61374 R24 2.60279 0.00127 0.00034 0.00207 0.00241 2.60520 R25 2.67125 0.00058 0.00018 0.00122 0.00140 2.67265 R26 1.91544 0.00057 0.00033 0.00102 0.00135 1.91679 R27 2.86111 -0.00000 0.00066 0.00104 0.00170 2.86281 R28 2.06732 0.00011 0.00011 0.00052 0.00062 2.06794 R29 2.06728 -0.00011 -0.00034 -0.00091 -0.00124 2.06604 R30 2.92264 -0.00024 -0.00023 -0.00124 -0.00138 2.92126 R31 2.06713 0.00009 -0.00014 0.00030 0.00016 2.06729 R32 2.90617 0.00023 0.00095 0.00308 0.00395 2.91011 R33 2.07724 -0.00025 -0.00035 -0.00137 -0.00171 2.07552 R34 2.92913 -0.00082 0.00202 -0.00274 -0.00065 2.92847 R35 2.07542 -0.00064 0.00077 -0.00094 -0.00017 2.07525 R36 2.05738 0.00078 -0.00000 0.00197 0.00197 2.05936 R37 2.74498 0.00138 0.00061 0.00333 0.00393 2.74892 R38 2.55049 -0.00002 -0.00014 -0.00033 -0.00047 2.55002 R39 2.04790 0.00059 0.00037 0.00124 0.00161 2.04951 R40 2.04280 0.00044 0.00034 0.00092 0.00126 2.04406 A1 1.73616 -0.00019 -0.00158 -0.00458 -0.00617 1.72999 A2 1.80683 -0.00012 -0.00009 0.00130 0.00122 1.80805 A3 1.98263 0.00011 -0.00069 -0.00025 -0.00096 1.98167 A4 1.78773 0.00007 0.00302 0.00279 0.00581 1.79354 A5 2.05057 -0.00026 -0.00039 -0.00305 -0.00346 2.04711 A6 2.05624 0.00032 -0.00024 0.00321 0.00297 2.05921 A7 1.77326 0.00039 0.00216 0.00468 0.00685 1.78011 A8 1.82048 0.00006 0.00189 0.00361 0.00551 1.82599 A9 1.99410 -0.00056 -0.00207 -0.00499 -0.00707 1.98703 A10 1.80053 -0.00059 -0.00103 -0.00536 -0.00640 1.79413 A11 2.02483 0.00023 0.00048 0.00113 0.00162 2.02645 A12 2.01965 0.00045 -0.00090 0.00149 0.00059 2.02024 A13 2.17142 0.00221 0.00135 0.01061 0.01196 2.18338 A14 2.08479 0.00089 0.00088 0.00350 0.00437 2.08916 A15 1.93058 0.00019 -0.00040 -0.00149 -0.00189 1.92868 A16 1.98316 0.00018 -0.00022 -0.00051 -0.00073 1.98243 A17 1.94094 0.00042 0.00117 0.00374 0.00492 1.94586 A18 1.84735 -0.00138 0.00355 -0.00372 -0.00017 1.84719 A19 1.89475 -0.00016 0.00107 0.00087 0.00194 1.89668 A20 1.94521 -0.00036 0.00325 0.00265 0.00506 1.95027 A21 2.07812 0.00092 0.00067 0.00187 0.00252 2.08065 A22 2.08998 -0.00088 -0.00033 -0.00049 -0.00083 2.08914 A23 2.10541 -0.00001 -0.00045 0.00020 -0.00028 2.10514 A24 2.24533 0.00021 0.00009 0.00084 0.00092 2.24625 A25 2.01122 -0.00027 -0.00014 -0.00153 -0.00166 2.00955 A26 2.02663 0.00006 0.00006 0.00069 0.00075 2.02738 A27 1.90055 -0.00039 -0.00063 -0.00239 -0.00302 1.89753 A28 1.90794 0.00011 -0.00036 0.00017 -0.00020 1.90774 A29 1.90029 -0.00000 0.00006 -0.00132 -0.00126 1.89903 A30 1.91249 0.00016 0.00012 0.00136 0.00148 1.91397 A31 1.91653 0.00037 0.00040 0.00334 0.00374 1.92027 A32 1.92578 -0.00025 0.00039 -0.00121 -0.00083 1.92496 A33 1.91621 -0.00051 0.00472 0.00065 0.00549 1.92170 A34 1.88216 0.00038 0.00100 0.00231 0.00300 1.88515 A35 1.91773 0.00009 -0.00251 0.00103 -0.00139 1.91634 A36 2.02991 0.00036 -0.00113 -0.00252 -0.00351 2.02640 A37 1.83748 -0.00002 -0.00255 -0.00165 -0.00426 1.83322 A38 1.87834 -0.00032 0.00011 0.00024 0.00034 1.87868 A39 1.92180 0.00028 0.00053 0.00199 0.00265 1.92445 A40 1.86382 -0.00045 0.00221 0.00125 0.00300 1.86682 A41 1.91869 -0.00018 -0.00249 -0.00831 -0.01067 1.90802 A42 1.95634 0.00026 -0.00069 0.00212 0.00165 1.95799 A43 1.90982 -0.00021 -0.00055 -0.00177 -0.00244 1.90738 A44 1.89266 0.00031 0.00098 0.00456 0.00560 1.89827 A45 1.87043 0.00062 -0.00229 0.00381 0.00149 1.87192 A46 1.92353 -0.00082 0.00463 -0.00690 -0.00223 1.92129 A47 1.93899 0.00007 0.00012 -0.00161 -0.00155 1.93745 A48 1.81144 0.00017 -0.00051 0.00273 0.00204 1.81348 A49 1.94903 -0.00012 -0.00213 0.00170 -0.00029 1.94874 A50 1.96441 0.00011 0.00012 0.00061 0.00079 1.96520 A51 1.90311 0.00012 -0.00004 0.00023 0.00041 1.90352 A52 1.94790 -0.00041 0.00224 -0.00327 -0.00096 1.94694 A53 1.94561 0.00022 -0.00176 0.00138 -0.00047 1.94514 A54 1.79713 0.00032 0.00146 0.00398 0.00503 1.80216 A55 1.94525 -0.00040 -0.00166 -0.00312 -0.00477 1.94048 A56 1.91987 0.00014 0.00003 0.00084 0.00103 1.92090 A57 2.14767 -0.00007 0.00007 -0.00098 -0.00091 2.14677 A58 2.13821 0.00030 -0.00035 0.00139 0.00104 2.13925 A59 1.99702 -0.00022 0.00022 -0.00021 -0.00001 1.99701 A60 2.10071 0.00022 0.00015 0.00059 0.00074 2.10145 A61 2.21765 0.00010 0.00015 0.00061 0.00077 2.21842 A62 1.96482 -0.00032 -0.00030 -0.00121 -0.00152 1.96330 A63 2.15706 0.00035 0.00034 0.00085 0.00119 2.15825 A64 1.99786 -0.00004 -0.00032 0.00013 -0.00020 1.99766 A65 2.12824 -0.00032 -0.00002 -0.00099 -0.00101 2.12723 A66 2.09520 0.00001 0.00007 0.00007 0.00013 2.09533 A67 2.06744 -0.00007 -0.00046 -0.00102 -0.00148 2.06596 A68 2.12054 0.00006 0.00040 0.00094 0.00134 2.12188 D1 -2.21844 0.00005 -0.00304 -0.02139 -0.02442 -2.24285 D2 -0.37988 0.00004 -0.00034 -0.01948 -0.01982 -0.39970 D3 1.87086 0.00043 -0.00117 -0.01456 -0.01573 1.85512 D4 -2.65121 -0.00009 -0.01473 -0.00588 -0.02064 -2.67185 D5 1.77785 0.00007 -0.01492 -0.00664 -0.02156 1.75629 D6 -0.50485 -0.00023 -0.01696 -0.01116 -0.02810 -0.53296 D7 1.11077 -0.00035 -0.03056 -0.05014 -0.08070 1.03006 D8 2.90992 -0.00057 -0.03137 -0.05383 -0.08521 2.82471 D9 -1.09402 -0.00062 -0.02941 -0.05310 -0.08250 -1.17652 D10 -2.63318 0.00055 0.01278 0.04892 0.06173 -2.57145 D11 1.78262 0.00104 0.01263 0.05208 0.06468 1.84731 D12 -0.43927 0.00078 0.01371 0.05074 0.06445 -0.37482 D13 -0.63986 0.00004 0.00134 0.00972 0.01107 -0.62879 D14 1.24303 0.00006 0.00374 0.01347 0.01720 1.26023 D15 -2.81327 0.00033 0.00208 0.01189 0.01397 -2.79930 D16 -1.70728 0.00042 0.00877 0.04285 0.05161 -1.65566 D17 2.72886 0.00018 0.00618 0.03844 0.04463 2.77349 D18 0.49873 0.00005 0.00697 0.04021 0.04718 0.54590 D19 2.71090 -0.00014 -0.00967 -0.02457 -0.03424 2.67665 D20 0.62197 -0.00017 -0.00923 -0.02489 -0.03412 0.58784 D21 -1.48299 0.00007 -0.00952 -0.02271 -0.03223 -1.51522 D22 -2.37021 -0.00018 -0.02001 0.02455 0.00465 -2.36556 D23 -0.41012 -0.00006 -0.01956 0.02640 0.00673 -0.40339 D24 1.77950 -0.00048 -0.01595 0.02094 0.00499 1.78449 D25 -2.54261 -0.00019 0.00072 -0.03162 -0.03105 -2.57366 D26 1.76695 -0.00042 -0.00222 -0.03478 -0.03683 1.73012 D27 -0.38757 -0.00046 -0.00261 -0.03449 -0.03712 -0.42470 D28 -2.27470 -0.00069 0.02268 0.01653 0.03926 -2.23545 D29 -0.04713 -0.00031 0.02514 0.01540 0.04071 -0.00642 D30 1.99549 -0.00042 0.02447 0.01757 0.04207 2.03756 D31 2.45637 0.00024 -0.02570 -0.02239 -0.04813 2.40824 D32 0.32841 0.00004 -0.02654 -0.02690 -0.05357 0.27484 D33 -1.72139 0.00003 -0.02764 -0.02864 -0.05626 -1.77765 D34 1.14347 0.00032 -0.00498 -0.00090 -0.00597 1.13750 D35 -0.99905 -0.00005 -0.00933 -0.00264 -0.01187 -1.01092 D36 -3.07633 0.00016 -0.00695 -0.00028 -0.00723 -3.08356 D37 -1.85011 0.00010 -0.00408 -0.01293 -0.01710 -1.86722 D38 2.29055 -0.00026 -0.00843 -0.01467 -0.02300 2.26755 D39 0.21327 -0.00006 -0.00605 -0.01231 -0.01836 0.19491 D40 0.11419 -0.00028 0.00328 -0.00920 -0.00593 0.10826 D41 -3.05246 0.00020 0.00038 -0.00002 0.00034 -3.05212 D42 3.10643 -0.00014 0.00238 0.00288 0.00526 3.11169 D43 -0.06023 0.00035 -0.00052 0.01206 0.01154 -0.04869 D44 3.04516 0.00016 0.00008 0.00690 0.00697 3.05213 D45 -0.10445 0.00012 -0.00051 0.00528 0.00476 -0.09969 D46 0.05394 -0.00014 0.00090 -0.00547 -0.00456 0.04937 D47 -3.09568 -0.00018 0.00031 -0.00708 -0.00677 -3.10245 D48 -3.13192 0.00017 -0.00412 -0.00278 -0.00690 -3.13881 D49 0.03458 -0.00031 -0.00124 -0.01186 -0.01311 0.02148 D50 0.00553 0.00006 -0.00170 -0.00393 -0.00564 -0.00010 D51 -3.11115 -0.00041 0.00117 -0.01302 -0.01185 -3.12300 D52 -3.14145 0.00003 0.00196 0.00184 0.00380 -3.13765 D53 0.00150 0.00005 0.00239 0.00401 0.00641 0.00791 D54 0.00431 0.00014 -0.00047 0.00301 0.00253 0.00685 D55 -3.13592 0.00016 -0.00004 0.00518 0.00514 -3.13078 D56 1.20225 -0.00002 -0.00646 -0.02319 -0.02947 1.17278 D57 -3.00882 -0.00024 -0.00378 -0.01894 -0.02287 -3.03169 D58 -0.90850 0.00017 -0.00336 -0.01303 -0.01641 -0.92490 D59 -2.99483 -0.00002 -0.00721 -0.02361 -0.03065 -3.02548 D60 -0.92271 -0.00024 -0.00453 -0.01936 -0.02405 -0.94677 D61 1.17761 0.00017 -0.00411 -0.01346 -0.01758 1.16002 D62 -0.87694 0.00000 -0.00639 -0.02211 -0.02833 -0.90527 D63 1.19518 -0.00022 -0.00372 -0.01787 -0.02173 1.17344 D64 -2.98769 0.00019 -0.00330 -0.01196 -0.01527 -3.00295 D65 1.78829 -0.00030 -0.00921 -0.00345 -0.01271 1.77559 D66 -0.24716 0.00029 -0.01323 0.00145 -0.01177 -0.25893 D67 -2.36769 0.00012 -0.01191 -0.00188 -0.01382 -2.38151 D68 -2.33468 -0.00040 -0.00296 -0.00254 -0.00552 -2.34020 D69 1.91305 0.00019 -0.00697 0.00236 -0.00459 1.90846 D70 -0.20749 0.00002 -0.00566 -0.00097 -0.00663 -0.21412 D71 -0.27974 -0.00044 -0.00685 -0.00603 -0.01286 -0.29259 D72 -2.31519 0.00015 -0.01086 -0.00114 -0.01192 -2.32711 D73 1.84746 -0.00002 -0.00955 -0.00446 -0.01397 1.83349 D74 -2.53374 0.00033 0.01368 0.02805 0.04176 -2.49198 D75 -0.46318 0.00008 0.01699 0.02647 0.04346 -0.41972 D76 1.59420 0.00024 0.01708 0.02824 0.04527 1.63946 D77 1.64341 0.00014 0.01200 0.02353 0.03554 1.67895 D78 -2.56922 -0.00012 0.01531 0.02195 0.03724 -2.53198 D79 -0.51185 0.00004 0.01540 0.02372 0.03905 -0.47279 D80 -0.46686 0.00003 0.01246 0.02134 0.03376 -0.43310 D81 1.60370 -0.00022 0.01577 0.01976 0.03546 1.63916 D82 -2.62211 -0.00006 0.01585 0.02153 0.03727 -2.58484 D83 0.46121 -0.00041 0.00045 -0.01787 -0.01743 0.44378 D84 -1.57778 -0.00055 -0.00133 -0.01888 -0.02029 -1.59807 D85 2.63025 -0.00032 -0.00021 -0.01780 -0.01797 2.61228 D86 2.45908 0.00003 -0.00043 -0.01509 -0.01565 2.44343 D87 0.42009 -0.00011 -0.00221 -0.01610 -0.01851 0.40158 D88 -1.65506 0.00012 -0.00109 -0.01503 -0.01619 -1.67125 D89 -1.71389 0.00005 -0.00327 -0.01098 -0.01429 -1.72818 D90 2.53031 -0.00009 -0.00505 -0.01199 -0.01716 2.51315 D91 0.45515 0.00014 -0.00392 -0.01092 -0.01483 0.44032 D92 3.13000 0.00019 -0.00137 0.00623 0.00486 3.13486 D93 -0.01424 0.00009 -0.00151 0.00327 0.00176 -0.01248 D94 -0.01306 0.00017 -0.00184 0.00388 0.00204 -0.01102 D95 3.12588 0.00007 -0.00198 0.00092 -0.00106 3.12482 D96 -0.01398 -0.00013 0.00039 -0.00310 -0.00271 -0.01668 D97 3.13035 -0.00002 0.00054 -0.00004 0.00050 3.13085 D98 3.13622 -0.00009 0.00103 -0.00137 -0.00035 3.13587 D99 -0.00264 0.00002 0.00117 0.00169 0.00286 0.00022 Item Value Threshold Converged? Maximum Force 0.002746 0.002500 NO RMS Force 0.000568 0.001667 YES Maximum Displacement 0.238120 0.010000 NO RMS Displacement 0.047283 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.913542 0.000000 3 O 1.651568 1.631626 0.000000 4 O 1.592861 3.866266 2.469599 0.000000 5 O 1.605023 3.030150 2.559264 2.498563 0.000000 6 O 4.033674 1.591498 2.504839 4.948712 4.508254 7 O 3.782952 1.606642 2.562608 4.189729 3.656986 8 O 6.952941 8.983805 7.513197 5.488389 7.878622 9 O 5.536505 7.990967 6.379533 4.440063 6.671167 10 O 4.485006 6.383048 5.102151 2.896545 5.043428 11 O 1.473009 3.836287 2.615489 2.618879 2.639040 12 O 3.219129 1.479527 2.608311 4.480103 2.766195 13 O 5.789910 8.231332 7.010626 4.563955 5.877928 14 O 9.131598 10.764803 10.032313 7.946383 8.617025 15 N 6.492236 8.402560 7.268906 4.984298 6.669536 16 N 7.287747 9.290623 8.330719 6.047245 7.011662 17 C 2.632659 5.268068 3.812235 1.450558 3.445822 18 C 5.850406 7.783954 6.503209 4.273608 6.366570 19 C 3.866893 6.146026 4.657809 2.410338 4.765804 20 C 6.254949 8.500891 7.053246 4.777634 6.989290 21 C 5.096889 7.589245 6.057603 3.791944 5.967399 22 C 6.359427 8.516809 7.398549 5.014693 6.349240 23 C 8.241892 9.948541 9.113092 6.960400 7.889374 24 C 7.447215 9.023791 8.044334 5.943107 7.502178 25 C 8.253386 9.758423 8.909312 6.842878 8.073290 26 H 2.155990 2.714622 2.714303 3.357996 0.983181 27 H 4.147535 2.171307 2.533892 4.831151 4.890636 28 H 3.891543 2.161246 3.031858 4.228084 3.383301 29 H 6.817174 8.927799 7.388982 5.469318 7.888215 30 H 6.091586 8.685651 7.070925 5.113073 7.174546 31 H 7.468630 9.576421 8.644361 6.374555 7.074183 32 H 2.714932 5.523222 3.997840 2.085955 3.755140 33 H 3.089649 5.725565 4.439833 2.078925 3.404522 34 H 6.484736 8.125537 6.904020 4.892935 7.054291 35 H 3.930699 5.927727 4.393759 2.595830 5.086336 36 H 7.043743 9.404670 7.972542 5.609446 7.655861 37 H 5.172672 7.859381 6.368521 4.014731 5.857889 38 H 7.706491 9.078433 8.108369 6.162066 7.894549 39 H 9.095089 10.385065 9.632041 7.692518 8.872236 6 7 8 9 10 6 O 0.000000 7 O 2.499365 0.000000 8 O 9.637900 8.886895 0.000000 9 O 8.616712 8.360880 2.625376 0.000000 10 O 7.362714 6.146497 3.180993 3.537498 0.000000 11 O 4.630347 5.016538 7.299314 5.407963 5.302475 12 O 2.606570 2.614540 9.892063 8.705653 7.156718 13 O 9.470353 8.202410 4.366814 4.281363 3.013795 14 O 12.155504 10.148680 7.500731 8.534971 6.094497 15 N 9.525286 7.984394 3.590492 4.780286 2.365013 16 N 10.634762 8.918555 5.657603 6.333385 4.193755 17 C 6.303501 5.633195 4.595161 3.293751 2.417281 18 C 8.736460 7.476294 2.383432 3.613052 1.410178 19 C 7.017635 6.265038 3.133304 2.418530 1.430713 20 C 9.355962 8.437070 1.412680 2.463468 2.392990 21 C 8.435419 7.789732 2.429110 1.428543 2.388279 22 C 9.767983 8.254325 4.410044 4.974530 2.978169 23 C 11.281455 9.364111 6.312721 7.400958 4.927305 24 C 10.136244 8.374814 4.411797 6.011339 3.334871 25 C 10.971972 9.038378 5.679171 7.178452 4.482327 26 H 4.161264 3.556672 8.807006 7.521505 5.993647 27 H 0.971706 2.802226 9.097171 8.165932 7.039561 28 H 3.347756 0.972233 8.992562 8.538276 6.066165 29 H 9.489051 8.989049 0.977044 1.969080 3.602898 30 H 9.335423 9.144821 3.193977 0.968821 4.301573 31 H 10.978665 9.310100 6.357789 6.724623 4.867497 32 H 6.425739 6.158225 4.948791 3.066418 3.356914 33 H 6.936292 6.010009 4.980037 3.867302 2.615558 34 H 8.964136 7.667700 2.342399 4.182990 2.056795 35 H 6.573318 6.076377 3.161419 2.433994 2.071980 36 H 10.332340 9.346946 2.077007 3.073710 3.243892 37 H 8.829164 8.142326 3.309670 2.089694 2.936613 38 H 10.065573 8.339572 4.214165 6.126131 3.463333 39 H 11.568637 9.531075 6.428970 8.118395 5.340720 11 12 13 14 15 11 O 0.000000 12 O 3.926653 0.000000 13 O 6.263652 8.543591 0.000000 14 O 10.037081 10.988052 4.568766 0.000000 15 N 7.293549 9.014423 2.306666 4.061910 0.000000 16 N 8.044640 9.566453 2.283509 2.286727 2.335297 17 C 3.062959 5.757029 3.464413 7.422524 4.281923 18 C 6.563606 8.555654 2.800482 5.533036 1.474758 19 C 4.342646 6.882352 3.288787 7.164533 3.455807 20 C 6.639784 9.245814 2.957207 6.424758 2.563361 21 C 5.263531 8.237573 2.928268 7.149181 3.453542 22 C 7.045332 8.911971 1.223720 3.590575 1.399281 23 C 9.142119 10.281864 3.618631 1.218440 2.846625 24 C 8.395336 9.683499 3.547695 3.576264 1.383130 25 C 9.243088 10.288007 4.069018 2.395665 2.408913 26 H 2.931298 2.017142 6.833818 9.442895 7.636857 27 H 4.727450 3.422161 9.352774 12.143201 9.270654 28 H 5.220215 2.706061 7.880215 9.521271 7.698301 29 H 6.983372 9.832927 4.773328 8.297011 4.371966 30 H 5.792108 9.297150 4.445293 8.794274 5.258823 31 H 8.127875 9.705489 2.470861 2.482137 3.241691 32 H 2.573859 5.927556 4.064140 8.294822 5.157285 33 H 3.575632 6.010324 2.728393 6.614149 3.930598 34 H 7.273261 9.031002 3.844942 5.917562 2.051518 35 H 4.350009 6.840408 4.365815 8.100447 4.256347 36 H 7.368652 10.055973 2.761655 6.027783 2.629438 37 H 5.234416 8.323853 2.330380 6.825857 3.585548 38 H 8.692832 9.881113 4.383677 4.508490 2.081211 39 H 10.155349 10.949323 5.150600 2.703825 3.389910 16 17 18 19 20 16 N 0.000000 17 C 5.309799 0.000000 18 C 3.698903 3.555382 0.000000 19 C 5.058919 1.514932 2.351656 0.000000 20 C 4.415763 3.714893 1.545864 2.422287 0.000000 21 C 4.941184 2.535411 2.437741 1.539966 1.549682 22 C 1.378612 4.146659 2.479347 3.738782 3.109869 23 C 1.414303 6.400148 4.317447 6.022764 5.250535 24 C 2.675077 5.463749 2.471673 4.618521 3.684815 25 C 2.385412 6.397199 3.736052 5.751423 4.861731 26 H 7.919755 4.361199 7.332537 5.688485 7.951201 27 H 10.571555 6.140226 8.370147 6.671615 8.942791 28 H 8.417152 5.618276 7.365639 6.318166 8.417409 29 H 6.337638 4.529665 3.100630 3.151884 1.924468 30 H 6.568855 3.850426 4.257410 3.199761 2.943866 31 H 1.014321 5.582892 4.498149 5.552405 5.040684 32 H 6.111421 1.094307 4.356122 2.146663 4.168599 33 H 4.509562 1.093301 3.584216 2.150477 3.855265 34 H 4.385532 4.383511 1.093964 3.065276 2.147418 35 H 6.062764 2.144850 2.951910 1.098320 2.937211 36 H 4.066737 4.432810 2.201948 3.337378 1.098175 37 H 4.550727 2.596340 2.979005 2.184449 2.178898 38 H 3.756886 5.804215 2.582039 4.780004 3.824961 39 H 3.376199 7.354972 4.596548 6.670976 5.759172 21 22 23 24 25 21 C 0.000000 22 C 3.574283 0.000000 23 C 6.018302 2.517743 0.000000 24 C 4.750268 2.417088 2.429624 0.000000 25 C 5.858465 2.845383 1.454663 1.349413 0.000000 26 H 6.894587 7.308142 8.767409 8.433074 8.968654 27 H 8.075215 9.627460 11.205640 9.874521 10.795416 28 H 7.821566 7.878699 8.815453 8.034757 8.574699 29 H 2.318552 5.031836 7.114203 5.307549 6.570123 30 H 1.966093 5.265506 7.712435 6.533936 7.622705 31 H 5.361571 2.029164 2.072206 3.689335 3.305869 32 H 2.729913 4.930647 7.291624 6.409906 7.355879 33 H 2.838928 3.482376 5.674186 5.126314 5.882004 34 H 3.250169 3.338401 4.710014 2.457911 3.807284 35 H 2.160060 4.742401 6.933120 5.283204 6.502520 36 H 2.217065 2.905545 4.926353 3.711609 4.703928 37 H 1.089765 3.273121 5.784345 4.961031 5.891297 38 H 5.004604 3.358060 3.432048 1.084556 2.131458 39 H 6.834934 3.926971 2.186644 2.125904 1.081670 26 27 28 29 30 26 H 0.000000 27 H 4.715510 0.000000 28 H 3.304301 3.738881 0.000000 29 H 8.783211 8.922880 9.169824 0.000000 30 H 8.009487 8.924216 9.294730 2.518339 0.000000 31 H 7.943756 10.984956 8.764994 6.953198 6.850012 32 H 4.555129 6.261750 6.235125 4.673369 3.460303 33 H 4.358328 6.886106 5.820048 5.045917 4.271919 34 H 7.991819 8.517154 7.611035 3.190931 4.899709 35 H 5.928537 6.100221 6.293413 3.005352 3.355056 36 H 8.628542 9.960682 9.257623 2.576918 3.242789 37 H 6.782713 8.573362 8.082222 3.236684 2.177682 38 H 8.809039 9.720064 8.084985 5.148931 6.742242 39 H 9.735250 11.382792 9.049300 7.359043 8.594969 31 32 33 34 35 31 H 0.000000 32 H 6.285919 0.000000 33 H 4.658941 1.795173 0.000000 34 H 5.284206 5.187174 4.545170 0.000000 35 H 6.611579 2.515445 3.051371 3.346721 0.000000 36 H 4.611805 4.829861 4.356795 2.809202 3.974754 37 H 4.781592 2.679770 2.533436 3.955960 3.023026 38 H 4.770657 6.751526 5.655290 2.093642 5.239777 39 H 4.219138 8.341935 6.878437 4.467607 7.344682 36 37 38 39 36 H 0.000000 37 H 2.387304 0.000000 38 H 4.024529 5.426321 0.000000 39 H 5.620145 6.932030 2.488603 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.795721 0.309011 -0.948242 2 15 0 -4.907339 -0.950615 0.614811 3 8 0 -3.771358 0.196744 0.379615 4 8 0 -1.384113 0.407049 -0.216834 5 8 0 -2.786938 -1.184016 -1.537218 6 8 0 -6.013160 -0.156977 1.439531 7 8 0 -4.272930 -1.928888 1.720163 8 8 0 3.061548 3.086928 1.565513 9 8 0 1.404108 3.861007 -0.317647 10 8 0 1.295477 0.532699 0.875859 11 8 0 -3.163258 1.408394 -1.857102 12 8 0 -5.367161 -1.601563 -0.631716 13 8 0 2.952824 0.081353 -1.600520 14 8 0 5.426795 -3.656052 -0.714573 15 7 0 3.473587 -0.348126 0.605169 16 7 0 4.186204 -1.774401 -1.101152 17 6 0 -0.281466 1.085807 -0.870728 18 6 0 2.665626 0.784172 1.095081 19 6 0 0.660829 1.616269 0.190266 20 6 0 2.999689 2.168587 0.493838 21 6 0 1.781162 2.486181 -0.409402 22 6 0 3.490960 -0.632436 -0.764814 23 6 0 4.849972 -2.688470 -0.250185 24 6 0 4.068181 -1.208142 1.510641 25 6 0 4.739045 -2.323176 1.153489 26 1 0 -3.700274 -1.471663 -1.760199 27 1 0 -5.643363 0.491388 2.061694 28 1 0 -3.826450 -2.688538 1.309280 29 1 0 2.573212 3.878668 1.266701 30 1 0 1.773678 4.335346 -1.077275 31 1 0 4.220083 -1.981701 -2.093486 32 1 0 -0.670595 1.917141 -1.466522 33 1 0 0.241336 0.371528 -1.512436 34 1 0 2.866290 0.832152 2.169413 35 1 0 0.092722 2.219481 0.911166 36 1 0 3.945320 2.150536 -0.064233 37 1 0 1.994142 2.199249 -1.438914 38 1 0 3.962726 -0.910727 2.548275 39 1 0 5.199882 -2.967307 1.890194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2898971 0.0863423 0.0758157 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2776.7340576002 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44906547 A.U. after 12 cycles Convg = 0.3994D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001771715 RMS 0.000353942 Step number 24 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 2.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00250 0.00303 0.00517 0.00980 Eigenvalues --- 0.01147 0.01428 0.02015 0.02437 0.02458 Eigenvalues --- 0.02596 0.02617 0.02665 0.02737 0.02793 Eigenvalues --- 0.02818 0.02856 0.03377 0.03889 0.04239 Eigenvalues --- 0.04608 0.05207 0.05269 0.05355 0.05430 Eigenvalues --- 0.05453 0.05528 0.05705 0.05786 0.05892 Eigenvalues --- 0.06071 0.06540 0.06872 0.07528 0.07915 Eigenvalues --- 0.08673 0.10657 0.11624 0.13605 0.13822 Eigenvalues --- 0.14426 0.14618 0.14931 0.15167 0.15531 Eigenvalues --- 0.15911 0.15976 0.16003 0.16032 0.16183 Eigenvalues --- 0.16252 0.16526 0.17158 0.17691 0.18376 Eigenvalues --- 0.19617 0.19875 0.21430 0.21555 0.21965 Eigenvalues --- 0.22075 0.22188 0.22339 0.22456 0.23581 Eigenvalues --- 0.24026 0.24614 0.25015 0.25485 0.26265 Eigenvalues --- 0.27267 0.28065 0.28415 0.30690 0.33639 Eigenvalues --- 0.33927 0.34220 0.34304 0.34378 0.34829 Eigenvalues --- 0.37243 0.38550 0.38747 0.41622 0.44386 Eigenvalues --- 0.45376 0.48542 0.49289 0.50209 0.51202 Eigenvalues --- 0.51682 0.52136 0.53203 0.54688 0.56929 Eigenvalues --- 0.61029 0.61269 0.62792 0.65877 0.76364 Eigenvalues --- 0.77095 0.78363 0.91462 0.92292 0.93776 Eigenvalues --- 0.95274 0.96591 0.98656 0.99719 0.99989 Eigenvalues --- 1.027481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.253 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42158 -0.24237 -0.30311 0.12390 Cosine: 0.812 > 0.500 Length: 1.143 GDIIS step was calculated using 4 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03337283 RMS(Int)= 0.00067235 Iteration 2 RMS(Cart)= 0.00094916 RMS(Int)= 0.00002481 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12101 0.00096 0.00388 0.00402 0.00789 3.12891 R2 3.01007 0.00102 0.00037 0.00136 0.00172 3.01179 R3 3.03305 0.00117 -0.00120 -0.00041 -0.00161 3.03145 R4 2.78358 0.00045 0.00075 0.00054 0.00129 2.78487 R5 3.08333 -0.00177 -0.00150 -0.00287 -0.00438 3.07895 R6 3.00749 0.00100 -0.00128 -0.00009 -0.00137 3.00612 R7 3.03611 0.00150 -0.00059 0.00075 0.00017 3.03628 R8 2.79590 0.00010 0.00190 0.00134 0.00325 2.79915 R9 2.74116 -0.00027 0.00088 0.00003 0.00091 2.74206 R10 1.85794 0.00067 0.00389 0.00314 0.00702 1.86497 R11 1.83626 0.00035 0.00124 0.00078 0.00202 1.83828 R12 1.83725 0.00017 0.00121 0.00067 0.00188 1.83913 R13 2.66958 0.00040 0.00271 0.00088 0.00359 2.67317 R14 1.84634 -0.00008 0.00050 0.00025 0.00075 1.84710 R15 2.69956 -0.00023 -0.00271 -0.00006 -0.00278 2.69678 R16 1.83081 0.00020 0.00065 0.00030 0.00095 1.83175 R17 2.66485 0.00083 -0.00441 -0.00027 -0.00466 2.66020 R18 2.70366 0.00024 0.00387 0.00196 0.00585 2.70951 R19 2.31249 0.00034 -0.00040 0.00034 -0.00006 2.31243 R20 2.30252 0.00028 -0.00044 -0.00003 -0.00047 2.30205 R21 2.78689 -0.00061 0.00289 0.00123 0.00412 2.79101 R22 2.64426 -0.00038 0.00057 -0.00075 -0.00018 2.64407 R23 2.61374 -0.00013 0.00059 -0.00027 0.00032 2.61406 R24 2.60520 0.00021 0.00135 0.00058 0.00193 2.60713 R25 2.67265 0.00011 0.00068 0.00052 0.00120 2.67384 R26 1.91679 -0.00003 0.00069 0.00021 0.00090 1.91769 R27 2.86281 -0.00037 0.00063 -0.00068 -0.00005 2.86276 R28 2.06794 0.00000 0.00026 0.00013 0.00039 2.06833 R29 2.06604 0.00011 -0.00058 -0.00005 -0.00063 2.06541 R30 2.92126 -0.00066 -0.00066 -0.00171 -0.00237 2.91889 R31 2.06729 0.00002 0.00020 -0.00008 0.00012 2.06742 R32 2.91011 -0.00039 0.00180 -0.00072 0.00106 2.91117 R33 2.07552 -0.00001 -0.00080 -0.00049 -0.00129 2.07424 R34 2.92847 0.00010 0.00064 0.00258 0.00320 2.93168 R35 2.07525 -0.00055 -0.00035 -0.00106 -0.00141 2.07384 R36 2.05936 0.00031 0.00126 0.00039 0.00166 2.06101 R37 2.74892 0.00014 0.00211 0.00094 0.00306 2.75197 R38 2.55002 0.00013 -0.00026 0.00013 -0.00012 2.54990 R39 2.04951 0.00002 0.00083 0.00030 0.00114 2.05065 R40 2.04406 -0.00002 0.00063 0.00019 0.00082 2.04488 A1 1.72999 0.00026 -0.00262 -0.00103 -0.00365 1.72633 A2 1.80805 -0.00073 0.00014 -0.00336 -0.00321 1.80484 A3 1.98167 0.00005 -0.00023 -0.00068 -0.00092 1.98076 A4 1.79354 0.00015 0.00267 0.00303 0.00569 1.79923 A5 2.04711 -0.00009 -0.00150 -0.00099 -0.00251 2.04460 A6 2.05921 0.00029 0.00124 0.00242 0.00366 2.06287 A7 1.78011 0.00049 0.00307 0.00489 0.00796 1.78807 A8 1.82599 -0.00056 0.00238 -0.00089 0.00150 1.82749 A9 1.98703 -0.00033 -0.00302 -0.00404 -0.00706 1.97997 A10 1.79413 -0.00002 -0.00308 -0.00190 -0.00499 1.78915 A11 2.02645 -0.00001 0.00080 0.00065 0.00146 2.02791 A12 2.02024 0.00041 0.00031 0.00168 0.00199 2.02223 A13 2.18338 0.00014 0.00608 0.00284 0.00892 2.19230 A14 2.08916 0.00021 0.00219 0.00140 0.00360 2.09276 A15 1.92868 0.00038 -0.00063 0.00118 0.00055 1.92923 A16 1.98243 0.00023 -0.00046 0.00087 0.00041 1.98284 A17 1.94586 0.00026 0.00211 0.00283 0.00494 1.95080 A18 1.84719 -0.00159 0.00131 -0.00796 -0.00666 1.84053 A19 1.89668 -0.00055 0.00119 -0.00138 -0.00019 1.89649 A20 1.95027 -0.00029 0.00124 0.00197 0.00340 1.95367 A21 2.08065 -0.00000 0.00166 0.00116 0.00277 2.08341 A22 2.08914 -0.00017 -0.00078 -0.00021 -0.00105 2.08810 A23 2.10514 0.00020 -0.00014 0.00061 0.00040 2.10553 A24 2.24625 0.00003 0.00058 0.00025 0.00080 2.24705 A25 2.00955 -0.00006 -0.00099 -0.00046 -0.00143 2.00813 A26 2.02738 0.00003 0.00040 0.00021 0.00063 2.02800 A27 1.89753 0.00006 -0.00162 -0.00017 -0.00179 1.89574 A28 1.90774 0.00005 0.00011 0.00011 0.00022 1.90796 A29 1.89903 -0.00007 -0.00052 -0.00066 -0.00117 1.89786 A30 1.91397 -0.00017 0.00074 -0.00113 -0.00039 1.91358 A31 1.92027 0.00015 0.00203 0.00167 0.00371 1.92397 A32 1.92496 -0.00001 -0.00077 0.00016 -0.00061 1.92434 A33 1.92170 -0.00035 0.00268 0.00013 0.00279 1.92450 A34 1.88515 0.00005 0.00180 -0.00022 0.00164 1.88680 A35 1.91634 0.00017 -0.00105 0.00090 -0.00019 1.91616 A36 2.02640 0.00021 -0.00080 -0.00079 -0.00162 2.02477 A37 1.83322 0.00012 -0.00210 -0.00036 -0.00245 1.83077 A38 1.87868 -0.00018 -0.00078 0.00046 -0.00035 1.87832 A39 1.92445 -0.00030 0.00120 -0.00201 -0.00084 1.92361 A40 1.86682 -0.00003 0.00002 -0.00075 -0.00067 1.86615 A41 1.90802 0.00019 -0.00467 -0.00053 -0.00520 1.90282 A42 1.95799 0.00014 0.00118 0.00057 0.00170 1.95969 A43 1.90738 0.00007 -0.00103 0.00097 -0.00007 1.90732 A44 1.89827 -0.00006 0.00318 0.00173 0.00492 1.90319 A45 1.87192 0.00008 0.00014 0.00106 0.00115 1.87307 A46 1.92129 -0.00015 0.00098 0.00177 0.00275 1.92404 A47 1.93745 0.00011 -0.00072 -0.00193 -0.00264 1.93481 A48 1.81348 0.00005 -0.00016 0.00023 0.00014 1.81362 A49 1.94874 0.00005 -0.00051 -0.00030 -0.00080 1.94794 A50 1.96520 -0.00014 0.00033 -0.00057 -0.00029 1.96491 A51 1.90352 -0.00021 0.00018 -0.00234 -0.00219 1.90133 A52 1.94694 0.00011 0.00167 0.00365 0.00529 1.95223 A53 1.94514 -0.00005 -0.00089 -0.00222 -0.00313 1.94201 A54 1.80216 0.00016 0.00198 0.00146 0.00349 1.80565 A55 1.94048 -0.00003 -0.00352 -0.00176 -0.00533 1.93515 A56 1.92090 0.00003 0.00074 0.00146 0.00222 1.92312 A57 2.14677 -0.00003 -0.00024 0.00011 -0.00012 2.14664 A58 2.13925 0.00012 0.00042 0.00007 0.00050 2.13975 A59 1.99701 -0.00008 -0.00014 -0.00013 -0.00029 1.99672 A60 2.10145 0.00009 0.00042 0.00029 0.00071 2.10217 A61 2.21842 -0.00002 0.00036 0.00010 0.00047 2.21889 A62 1.96330 -0.00007 -0.00078 -0.00037 -0.00118 1.96213 A63 2.15825 0.00001 0.00068 0.00022 0.00089 2.15914 A64 1.99766 0.00010 -0.00008 0.00037 0.00029 1.99795 A65 2.12723 -0.00010 -0.00061 -0.00057 -0.00117 2.12605 A66 2.09533 -0.00008 0.00003 -0.00015 -0.00012 2.09521 A67 2.06596 0.00009 -0.00075 0.00003 -0.00073 2.06524 A68 2.12188 -0.00002 0.00072 0.00011 0.00083 2.12271 D1 -2.24285 0.00052 -0.01015 -0.00831 -0.01845 -2.26131 D2 -0.39970 0.00058 -0.00807 -0.00620 -0.01427 -0.41397 D3 1.85512 0.00043 -0.00653 -0.00611 -0.01264 1.84248 D4 -2.67185 -0.00013 -0.00685 -0.00086 -0.00772 -2.67957 D5 1.75629 0.00053 -0.00689 0.00226 -0.00463 1.75167 D6 -0.53296 0.00007 -0.00981 -0.00295 -0.01274 -0.54570 D7 1.03006 -0.00039 -0.03107 -0.03713 -0.06820 0.96186 D8 2.82471 -0.00028 -0.03303 -0.03828 -0.07133 2.75338 D9 -1.17652 -0.00004 -0.03175 -0.03509 -0.06682 -1.24334 D10 -2.57145 0.00104 0.02458 0.04881 0.07342 -2.49804 D11 1.84731 0.00106 0.02616 0.04948 0.07563 1.92294 D12 -0.37482 0.00118 0.02597 0.05069 0.07665 -0.29817 D13 -0.62879 0.00029 0.00468 0.00988 0.01458 -0.61421 D14 1.26023 -0.00015 0.00727 0.00987 0.01713 1.27736 D15 -2.79930 0.00035 0.00576 0.01098 0.01672 -2.78258 D16 -1.65566 0.00049 0.02064 0.03468 0.05532 -1.60034 D17 2.77349 0.00014 0.01761 0.03033 0.04795 2.82143 D18 0.54590 -0.00010 0.01880 0.02987 0.04867 0.59457 D19 2.67665 -0.00008 -0.01456 -0.01486 -0.02942 2.64724 D20 0.58784 0.00007 -0.01455 -0.01345 -0.02800 0.55984 D21 -1.51522 0.00009 -0.01336 -0.01332 -0.02668 -1.54190 D22 -2.36556 0.00010 -0.01315 0.02474 0.01156 -2.35400 D23 -0.40339 0.00013 -0.01278 0.02642 0.01367 -0.38972 D24 1.78449 -0.00007 -0.01218 0.02559 0.01340 1.79789 D25 -2.57366 -0.00002 -0.02123 -0.02271 -0.04391 -2.61757 D26 1.73012 -0.00015 -0.02461 -0.02511 -0.04975 1.68037 D27 -0.42470 -0.00024 -0.02616 -0.02804 -0.05421 -0.47890 D28 -2.23545 -0.00025 0.01221 0.00731 0.01952 -2.21593 D29 -0.00642 -0.00019 0.01430 0.00624 0.02058 0.01416 D30 2.03756 -0.00029 0.01382 0.00715 0.02099 2.05855 D31 2.40824 0.00020 -0.01658 -0.00928 -0.02583 2.38241 D32 0.27484 0.00023 -0.01876 -0.00831 -0.02699 0.24785 D33 -1.77765 0.00022 -0.02007 -0.00966 -0.02970 -1.80735 D34 1.13750 0.00020 0.00046 0.01170 0.01220 1.14970 D35 -1.01092 0.00027 -0.00354 0.01249 0.00892 -1.00200 D36 -3.08356 0.00029 -0.00061 0.01262 0.01201 -3.07154 D37 -1.86722 -0.00002 -0.00536 -0.00124 -0.00657 -1.87378 D38 2.26755 0.00005 -0.00936 -0.00045 -0.00985 2.25770 D39 0.19491 0.00007 -0.00643 -0.00032 -0.00676 0.18816 D40 0.10826 -0.00015 -0.00254 -0.00565 -0.00820 0.10006 D41 -3.05212 0.00002 0.00003 -0.00249 -0.00250 -3.05462 D42 3.11169 0.00004 0.00329 0.00735 0.01065 3.12233 D43 -0.04869 0.00020 0.00586 0.01050 0.01635 -0.03234 D44 3.05213 0.00007 0.00363 0.00570 0.00931 3.06144 D45 -0.09969 0.00011 0.00252 0.00763 0.01012 -0.08957 D46 0.04937 -0.00013 -0.00243 -0.00746 -0.00989 0.03948 D47 -3.10245 -0.00009 -0.00354 -0.00554 -0.00908 -3.11153 D48 -3.13881 0.00006 -0.00384 -0.00313 -0.00698 3.13739 D49 0.02148 -0.00011 -0.00639 -0.00626 -0.01265 0.00882 D50 -0.00010 0.00000 -0.00386 -0.00371 -0.00758 -0.00768 D51 -3.12300 -0.00016 -0.00640 -0.00685 -0.01326 -3.13625 D52 -3.13765 0.00002 0.00135 0.00142 0.00278 -3.13487 D53 0.00791 -0.00007 0.00288 -0.00149 0.00139 0.00930 D54 0.00685 0.00008 0.00138 0.00201 0.00339 0.01024 D55 -3.13078 -0.00001 0.00290 -0.00090 0.00200 -3.12877 D56 1.17278 0.00017 -0.01378 0.02439 0.01060 1.18338 D57 -3.03169 0.00001 -0.01219 0.02248 0.01030 -3.02139 D58 -0.92490 0.00008 -0.00811 0.02568 0.01757 -0.90733 D59 -3.02548 0.00016 -0.01419 0.02376 0.00956 -3.01592 D60 -0.94677 0.00000 -0.01260 0.02184 0.00926 -0.93751 D61 1.16002 0.00007 -0.00852 0.02505 0.01653 1.17655 D62 -0.90527 0.00013 -0.01337 0.02431 0.01093 -0.89435 D63 1.17344 -0.00003 -0.01178 0.02239 0.01062 1.18406 D64 -3.00295 0.00004 -0.00770 0.02560 0.01790 -2.98506 D65 1.77559 0.00001 -0.00311 0.00116 -0.00197 1.77362 D66 -0.25893 0.00012 -0.00420 -0.00141 -0.00565 -0.26459 D67 -2.38151 0.00023 -0.00422 -0.00071 -0.00497 -2.38648 D68 -2.34020 -0.00027 0.00132 0.00058 0.00190 -2.33830 D69 1.90846 -0.00016 0.00023 -0.00200 -0.00178 1.90668 D70 -0.21412 -0.00005 0.00021 -0.00130 -0.00109 -0.21521 D71 -0.29259 -0.00011 -0.00241 -0.00003 -0.00244 -0.29504 D72 -2.32711 -0.00001 -0.00350 -0.00261 -0.00613 -2.33324 D73 1.83349 0.00010 -0.00352 -0.00190 -0.00544 1.82805 D74 -2.49198 -0.00030 0.01197 0.00323 0.01518 -2.47680 D75 -0.41972 -0.00018 0.01499 0.00713 0.02210 -0.39763 D76 1.63946 -0.00007 0.01534 0.00882 0.02413 1.66359 D77 1.67895 0.00001 0.00977 0.00586 0.01563 1.69458 D78 -2.53198 0.00013 0.01279 0.00976 0.02255 -2.50943 D79 -0.47279 0.00024 0.01314 0.01145 0.02459 -0.44821 D80 -0.43310 -0.00013 0.00815 0.00310 0.01125 -0.42185 D81 1.63916 -0.00001 0.01117 0.00699 0.01817 1.65733 D82 -2.58484 0.00010 0.01152 0.00869 0.02020 -2.56464 D83 0.44378 -0.00005 -0.00471 -0.00518 -0.00989 0.43389 D84 -1.59807 0.00005 -0.00678 -0.00497 -0.01178 -1.60986 D85 2.61228 -0.00001 -0.00412 -0.00440 -0.00853 2.60376 D86 2.44343 0.00000 -0.00419 -0.00307 -0.00727 2.43615 D87 0.40158 0.00011 -0.00626 -0.00285 -0.00917 0.39241 D88 -1.67125 0.00004 -0.00360 -0.00228 -0.00591 -1.67716 D89 -1.72818 0.00002 -0.00473 -0.00359 -0.00831 -1.73649 D90 2.51315 0.00012 -0.00680 -0.00337 -0.01021 2.50295 D91 0.44032 0.00006 -0.00414 -0.00280 -0.00695 0.43338 D92 3.13486 0.00006 0.00291 0.00213 0.00504 3.13990 D93 -0.01248 0.00001 0.00132 0.00060 0.00192 -0.01057 D94 -0.01102 0.00016 0.00126 0.00528 0.00654 -0.00448 D95 3.12482 0.00011 -0.00033 0.00375 0.00342 3.12824 D96 -0.01668 -0.00006 -0.00138 -0.00110 -0.00249 -0.01918 D97 3.13085 -0.00002 0.00026 0.00048 0.00074 3.13159 D98 3.13587 -0.00010 -0.00019 -0.00317 -0.00337 3.13250 D99 0.00022 -0.00006 0.00145 -0.00159 -0.00014 0.00008 Item Value Threshold Converged? Maximum Force 0.001772 0.002500 YES RMS Force 0.000354 0.001667 YES Maximum Displacement 0.196049 0.010000 NO RMS Displacement 0.033405 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.921930 0.000000 3 O 1.655745 1.629310 0.000000 4 O 1.593772 3.875654 2.469654 0.000000 5 O 1.604172 3.043692 2.558678 2.504277 0.000000 6 O 4.023982 1.590772 2.510512 4.964241 4.501104 7 O 3.831210 1.606730 2.562322 4.241645 3.744126 8 O 6.964523 9.000323 7.520241 5.505255 7.907244 9 O 5.526003 7.980469 6.366336 4.438993 6.673700 10 O 4.492700 6.394579 5.095686 2.902062 5.076548 11 O 1.473691 3.837951 2.618842 2.618241 2.641766 12 O 3.207979 1.481244 2.601746 4.457502 2.730966 13 O 5.783217 8.240133 6.999745 4.550720 5.891326 14 O 9.132172 10.787995 10.025489 7.935221 8.641492 15 N 6.487414 8.411624 7.255846 4.973699 6.688342 16 N 7.282409 9.304250 8.318806 6.032171 7.028707 17 C 2.636606 5.278915 3.816469 1.451037 3.451908 18 C 5.851915 7.794539 6.495806 4.273565 6.391109 19 C 3.861439 6.146628 4.647508 2.409156 4.777148 20 C 6.254553 8.507762 7.047483 4.779429 7.007604 21 C 5.092946 7.590443 6.049548 3.792136 5.979979 22 C 6.355091 8.529160 7.388004 5.002518 6.367604 23 C 8.243622 9.971354 9.107252 6.951419 7.915729 24 C 7.453184 9.047053 8.041679 5.941944 7.534227 25 C 8.262360 9.788439 8.910000 6.841970 8.109414 26 H 2.158262 2.677038 2.682282 3.355868 0.986898 27 H 4.136638 2.171708 2.538542 4.855843 4.891663 28 H 3.928066 2.165362 3.009239 4.241597 3.478164 29 H 6.817902 8.930486 7.386056 5.477368 7.903763 30 H 6.112077 8.702980 7.086326 5.135595 7.205990 31 H 7.455275 9.582051 8.625576 6.351771 7.080088 32 H 2.712488 5.533030 4.008978 2.086686 3.742916 33 H 3.104946 5.742198 4.446880 2.078245 3.422300 34 H 6.496124 8.146142 6.906844 4.904111 7.088139 35 H 3.908752 5.909209 4.367877 2.586114 5.080681 36 H 7.037841 9.408253 7.962615 5.604397 7.667915 37 H 5.163662 7.859187 6.357556 4.008286 5.865441 38 H 7.717013 9.105075 8.109939 6.167082 7.931263 39 H 9.109768 10.423086 9.638577 7.696543 8.915226 6 7 8 9 10 6 O 0.000000 7 O 2.493889 0.000000 8 O 9.671360 8.931533 0.000000 9 O 8.600493 8.379580 2.634552 0.000000 10 O 7.391032 6.201110 3.180762 3.532651 0.000000 11 O 4.588707 5.047178 7.296017 5.383180 5.302043 12 O 2.608567 2.617672 9.884780 8.682737 7.137227 13 O 9.480997 8.277616 4.367496 4.281706 3.028185 14 O 12.200130 10.248871 7.498593 8.537212 6.106460 15 N 9.556083 8.050872 3.592311 4.780789 2.367128 16 N 10.661901 9.005741 5.657452 6.335297 4.205569 17 C 6.314515 5.687146 4.609208 3.301634 2.419059 18 C 8.767799 7.531922 2.384900 3.612210 1.407715 19 C 7.025747 6.304662 3.149265 2.415941 1.433809 20 C 9.374531 8.484722 1.414581 2.468113 2.391428 21 C 8.436521 7.831410 2.434380 1.427073 2.390586 22 C 9.791972 8.333722 4.409733 4.974900 2.990134 23 C 11.326316 9.459909 6.310968 7.403071 4.939122 24 C 10.190151 8.455384 4.408085 6.010768 3.339480 25 C 11.032340 9.133291 5.673519 7.178225 4.491216 26 H 4.099798 3.576868 8.829521 7.531156 6.013522 27 H 0.972774 2.804927 9.139861 8.147366 7.080643 28 H 3.352617 0.973227 8.985530 8.524269 6.069434 29 H 9.502838 9.015164 0.977442 1.972858 3.593027 30 H 9.340109 9.189126 3.167453 0.969322 4.300869 31 H 10.991873 9.393530 6.359116 6.726712 4.878471 32 H 6.428368 6.206035 4.967513 3.078091 3.358723 33 H 6.950998 6.076511 4.987461 3.884690 2.615109 34 H 9.014627 7.725343 2.343511 4.185136 2.054582 35 H 6.566382 6.085174 3.196010 2.433392 2.070412 36 H 10.345503 9.397269 2.076240 3.081216 3.242468 37 H 8.821620 8.192488 3.314427 2.086914 2.947079 38 H 10.129498 8.414565 4.209777 6.125391 3.464341 39 H 11.642819 9.632286 6.421727 8.118049 5.349868 11 12 13 14 15 11 O 0.000000 12 O 3.937308 0.000000 13 O 6.256784 8.513356 0.000000 14 O 10.040455 10.956858 4.570766 0.000000 15 N 7.284422 8.980775 2.306475 4.063508 0.000000 16 N 8.041412 9.531163 2.284701 2.287542 2.335851 17 C 3.069187 5.738943 3.439036 7.397406 4.260327 18 C 6.556222 8.531525 2.804430 5.537310 1.476939 19 C 4.326876 6.857556 3.285452 7.165081 3.454174 20 C 6.628834 9.224386 2.955978 6.423277 2.562821 21 C 5.249159 8.216616 2.929300 7.151476 3.453693 22 C 7.040049 8.880487 1.223686 3.592467 1.399184 23 C 9.144558 10.252548 3.620550 1.218192 2.848435 24 C 8.395418 9.660356 3.547985 3.577363 1.383301 25 C 9.248442 10.267601 4.070369 2.397204 2.409581 26 H 2.962024 1.944251 6.861792 9.470327 7.650143 27 H 4.669054 3.423187 9.374304 12.209840 9.319781 28 H 5.256865 2.725831 7.923528 9.582425 7.713281 29 H 6.968646 9.817646 4.769068 8.292816 4.369020 30 H 5.804983 9.306783 4.448560 8.789929 5.249424 31 H 8.119813 9.661763 2.471212 2.484135 3.242142 32 H 2.572899 5.913230 4.024826 8.258664 5.132652 33 H 3.605832 5.994241 2.699860 6.575146 3.896141 34 H 7.273038 9.016724 3.847066 5.917488 2.051573 35 H 4.312287 6.802769 4.364630 8.106352 4.263364 36 H 7.354397 10.028532 2.754984 6.021170 2.626469 37 H 5.217501 8.299207 2.334936 6.832511 3.590297 38 H 8.694598 9.863496 4.384636 4.509785 2.082028 39 H 10.165381 10.935657 5.152432 2.705245 3.391139 16 17 18 19 20 16 N 0.000000 17 C 5.281972 0.000000 18 C 3.703020 3.547576 0.000000 19 C 5.056919 1.514908 2.354903 0.000000 20 C 4.415004 3.712712 1.544609 2.427399 0.000000 21 C 4.943080 2.537304 2.438221 1.540526 1.551377 22 C 1.379632 4.121480 2.483171 3.736748 3.107920 23 C 1.414936 6.377007 4.321934 6.024151 5.248986 24 C 2.675255 5.448784 2.472971 4.621817 3.680465 25 C 2.386350 6.380753 3.738268 5.755218 4.856826 26 H 7.944042 4.376729 7.347824 5.696374 7.969088 27 H 10.616558 6.157432 8.416714 6.687210 8.970963 28 H 8.467015 5.638312 7.367438 6.315198 8.418189 29 H 6.334244 4.539073 3.095138 3.157013 1.921803 30 H 6.567577 3.881539 4.245215 3.207636 2.926398 31 H 1.014800 5.549112 4.502057 5.546928 5.041242 32 H 6.072454 1.094515 4.348548 2.146510 4.165799 33 H 4.469798 1.092968 3.568014 2.152884 3.850102 34 H 4.386089 4.385762 1.094030 3.076566 2.146102 35 H 6.065157 2.144272 2.964420 1.097640 2.954621 36 H 4.061311 4.422195 2.199696 3.338280 1.097426 37 H 4.556903 2.587763 2.984560 2.181775 2.182662 38 H 3.757703 5.795779 2.582267 4.786043 3.820470 39 H 3.377416 7.342144 4.598816 6.677013 5.753615 21 22 23 24 25 21 C 0.000000 22 C 3.574941 0.000000 23 C 6.020563 2.519717 0.000000 24 C 4.750003 2.417426 2.430901 0.000000 25 C 5.858848 2.846747 1.456281 1.349348 0.000000 26 H 6.913566 7.332289 8.794028 8.453321 8.995914 27 H 8.079874 9.666868 11.271831 9.950573 10.878873 28 H 7.826441 7.918263 8.868064 8.057771 8.616362 29 H 2.315407 5.027242 7.110049 5.301056 6.562521 30 H 1.965027 5.262296 7.706728 6.519027 7.609363 31 H 5.363290 2.029558 2.073541 3.689954 3.307756 32 H 2.727817 4.895920 7.259128 6.392157 7.333800 33 H 2.848997 3.446845 5.636484 5.095354 5.849182 34 H 3.252833 3.339421 4.710317 2.455710 3.804960 35 H 2.163691 4.745236 6.940621 5.296437 6.514865 36 H 2.217798 2.898222 4.919351 3.702469 4.692935 37 H 1.090641 3.277977 5.790968 4.965261 5.896349 38 H 5.004392 3.359063 3.433604 1.085157 2.131222 39 H 6.835487 3.928798 2.187990 2.126695 1.082103 26 27 28 29 30 26 H 0.000000 27 H 4.661191 0.000000 28 H 3.349359 3.741812 0.000000 29 H 8.795430 8.941597 9.149300 0.000000 30 H 8.056581 8.921871 9.310952 2.486563 0.000000 31 H 7.964400 11.014800 8.818650 6.951114 6.853541 32 H 4.564688 6.266396 6.256217 4.690014 3.499488 33 H 4.393005 6.907970 5.856699 5.052687 4.314661 34 H 8.009489 8.585987 7.606865 3.187372 4.883582 35 H 5.911868 6.100151 6.257612 3.027317 3.362738 36 H 8.645665 9.983835 9.263577 2.577137 3.225067 37 H 6.806115 8.568423 8.103211 3.233739 2.183723 38 H 8.827613 9.807683 8.095527 5.142137 6.723616 39 H 9.765710 11.482060 9.093980 7.350473 8.579134 31 32 33 34 35 31 H 0.000000 32 H 6.237908 0.000000 33 H 4.615713 1.794688 0.000000 34 H 5.285078 5.192515 4.534446 0.000000 35 H 6.608695 2.521241 3.051381 3.372146 0.000000 36 H 4.609224 4.815728 4.343077 2.804930 3.988354 37 H 4.787220 2.655753 2.541235 3.961939 3.019805 38 H 4.771879 6.743290 5.630080 2.090475 5.257837 39 H 4.221421 8.324160 6.848071 4.465129 7.360186 36 37 38 39 36 H 0.000000 37 H 2.389631 0.000000 38 H 4.016062 5.430513 0.000000 39 H 5.608041 6.937221 2.488767 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.790467 0.295101 -0.955304 2 15 0 -4.916939 -0.943991 0.619639 3 8 0 -3.759984 0.178304 0.381815 4 8 0 -1.375396 0.382975 -0.227318 5 8 0 -2.799786 -1.193624 -1.552782 6 8 0 -6.049419 -0.115559 1.369135 7 8 0 -4.340475 -1.882585 1.789387 8 8 0 3.071452 3.095426 1.554807 9 8 0 1.389399 3.854419 -0.325484 10 8 0 1.297085 0.539859 0.893037 11 8 0 -3.156192 1.406981 -1.850699 12 8 0 -5.328537 -1.638407 -0.622318 13 8 0 2.952577 0.077521 -1.600052 14 8 0 5.441738 -3.650132 -0.705298 15 7 0 3.473398 -0.346079 0.606559 16 7 0 4.189856 -1.775834 -1.095995 17 6 0 -0.266018 1.052249 -0.880664 18 6 0 2.667255 0.789981 1.097320 19 6 0 0.657379 1.608998 0.183439 20 6 0 2.999459 2.169726 0.487598 21 6 0 1.776263 2.483608 -0.413534 22 6 0 3.493651 -0.632276 -0.762893 23 6 0 4.863705 -2.682245 -0.243709 24 6 0 4.082377 -1.194972 1.513227 25 6 0 4.761214 -2.306166 1.159435 26 1 0 -3.725266 -1.496598 -1.712972 27 1 0 -5.700816 0.563577 1.972077 28 1 0 -3.844330 -2.640151 1.432869 29 1 0 2.571972 3.879709 1.253457 30 1 0 1.791980 4.338260 -1.062648 31 1 0 4.214990 -1.990213 -2.087574 32 1 0 -0.649791 1.869717 -1.499070 33 1 0 0.266038 0.326293 -1.500732 34 1 0 2.878377 0.842228 2.169514 35 1 0 0.072960 2.209627 0.892320 36 1 0 3.941936 2.146999 -0.074154 37 1 0 1.985168 2.196947 -1.444884 38 1 0 3.980913 -0.892534 2.550436 39 1 0 5.232770 -2.941959 1.897235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2905999 0.0860164 0.0756455 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2775.1134238323 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44930895 A.U. after 11 cycles Convg = 0.7520D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001477216 RMS 0.000387312 Step number 25 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 2.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00260 0.00285 0.00526 0.00740 Eigenvalues --- 0.01189 0.01390 0.02008 0.02425 0.02466 Eigenvalues --- 0.02596 0.02608 0.02665 0.02744 0.02791 Eigenvalues --- 0.02819 0.02884 0.03379 0.03888 0.04232 Eigenvalues --- 0.04609 0.05173 0.05249 0.05358 0.05449 Eigenvalues --- 0.05501 0.05574 0.05649 0.05769 0.05836 Eigenvalues --- 0.06020 0.06548 0.06784 0.07562 0.08074 Eigenvalues --- 0.08661 0.10697 0.11643 0.13545 0.13840 Eigenvalues --- 0.14546 0.14691 0.14897 0.15168 0.15584 Eigenvalues --- 0.15910 0.15966 0.16002 0.16031 0.16180 Eigenvalues --- 0.16331 0.16525 0.17232 0.17707 0.18236 Eigenvalues --- 0.19670 0.19903 0.21397 0.21549 0.22035 Eigenvalues --- 0.22083 0.22199 0.22395 0.22527 0.23677 Eigenvalues --- 0.24176 0.24638 0.25019 0.25490 0.26351 Eigenvalues --- 0.28046 0.28301 0.28793 0.30685 0.33656 Eigenvalues --- 0.33948 0.34247 0.34303 0.34452 0.34862 Eigenvalues --- 0.37283 0.38547 0.39593 0.41618 0.44927 Eigenvalues --- 0.46923 0.48549 0.49322 0.50209 0.51207 Eigenvalues --- 0.51756 0.52195 0.53192 0.55881 0.57678 Eigenvalues --- 0.61031 0.61128 0.63386 0.65708 0.76756 Eigenvalues --- 0.77095 0.80395 0.91091 0.92292 0.93805 Eigenvalues --- 0.95177 0.96264 0.98709 0.99960 1.00337 Eigenvalues --- 1.041861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.348 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42157 -0.03956 -0.84319 0.46118 Cosine: 0.679 > 0.500 Length: 1.452 GDIIS step was calculated using 4 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.04448680 RMS(Int)= 0.00079547 Iteration 2 RMS(Cart)= 0.00160800 RMS(Int)= 0.00005488 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00005486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005486 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12891 0.00050 0.00487 0.00280 0.00767 3.13658 R2 3.01179 0.00051 0.00143 0.00063 0.00206 3.01386 R3 3.03145 -0.00010 0.00007 -0.00173 -0.00166 3.02979 R4 2.78487 -0.00036 0.00095 -0.00002 0.00093 2.78580 R5 3.07895 -0.00140 -0.00210 -0.00287 -0.00498 3.07397 R6 3.00612 0.00110 -0.00050 -0.00041 -0.00091 3.00521 R7 3.03628 0.00091 0.00083 -0.00012 0.00071 3.03699 R8 2.79915 -0.00077 0.00195 0.00051 0.00247 2.80161 R9 2.74206 -0.00060 0.00060 -0.00077 -0.00017 2.74189 R10 1.86497 -0.00079 0.00442 0.00141 0.00583 1.87080 R11 1.83828 -0.00069 0.00151 -0.00037 0.00115 1.83942 R12 1.83913 -0.00074 0.00138 -0.00034 0.00104 1.84017 R13 2.67317 -0.00042 0.00257 0.00196 0.00454 2.67771 R14 1.84710 -0.00023 0.00100 0.00016 0.00116 1.84825 R15 2.69678 0.00047 -0.00184 -0.00035 -0.00219 2.69459 R16 1.83175 -0.00001 0.00067 0.00064 0.00132 1.83307 R17 2.66020 0.00144 -0.00240 0.00189 -0.00046 2.65973 R18 2.70951 -0.00060 0.00399 -0.00017 0.00386 2.71337 R19 2.31243 0.00048 -0.00025 0.00031 0.00006 2.31249 R20 2.30205 0.00033 -0.00038 0.00020 -0.00018 2.30187 R21 2.79101 -0.00116 0.00148 -0.00060 0.00088 2.79189 R22 2.64407 -0.00082 -0.00004 -0.00075 -0.00078 2.64329 R23 2.61406 -0.00046 0.00027 -0.00036 -0.00008 2.61398 R24 2.60713 -0.00060 0.00143 -0.00017 0.00125 2.60838 R25 2.67384 -0.00032 0.00088 -0.00032 0.00055 2.67440 R26 1.91769 -0.00042 0.00061 -0.00027 0.00033 1.91803 R27 2.86276 -0.00023 0.00006 -0.00030 -0.00025 2.86251 R28 2.06833 -0.00004 0.00031 -0.00013 0.00019 2.06852 R29 2.06541 0.00017 -0.00045 0.00020 -0.00024 2.06517 R30 2.91889 -0.00030 -0.00133 0.00032 -0.00103 2.91786 R31 2.06742 -0.00002 0.00024 -0.00031 -0.00008 2.06734 R32 2.91117 -0.00056 0.00112 -0.00194 -0.00082 2.91036 R33 2.07424 0.00017 -0.00089 0.00026 -0.00063 2.07361 R34 2.93168 -0.00110 -0.00066 0.00069 -0.00003 2.93165 R35 2.07384 -0.00017 -0.00133 -0.00027 -0.00160 2.07224 R36 2.06101 -0.00015 0.00145 -0.00005 0.00141 2.06242 R37 2.75197 -0.00083 0.00227 -0.00047 0.00179 2.75376 R38 2.54990 0.00013 -0.00011 0.00010 -0.00000 2.54989 R39 2.05065 -0.00039 0.00077 -0.00031 0.00046 2.05111 R40 2.04488 -0.00033 0.00053 -0.00027 0.00027 2.04514 A1 1.72633 0.00005 -0.00252 -0.00160 -0.00414 1.72219 A2 1.80484 0.00059 -0.00081 0.00188 0.00107 1.80591 A3 1.98076 -0.00049 -0.00015 -0.00191 -0.00209 1.97867 A4 1.79923 -0.00047 0.00199 0.00108 0.00307 1.80230 A5 2.04460 0.00000 -0.00204 -0.00151 -0.00358 2.04102 A6 2.06287 0.00033 0.00289 0.00198 0.00487 2.06773 A7 1.78807 0.00017 0.00409 0.00419 0.00830 1.79637 A8 1.82749 -0.00076 0.00109 -0.00103 0.00008 1.82757 A9 1.97997 0.00074 -0.00387 0.00115 -0.00273 1.97724 A10 1.78915 0.00033 -0.00365 -0.00242 -0.00607 1.78308 A11 2.02791 -0.00088 0.00081 -0.00358 -0.00276 2.02515 A12 2.02223 0.00034 0.00184 0.00185 0.00368 2.02591 A13 2.19230 0.00148 0.00715 0.00842 0.01557 2.20787 A14 2.09276 -0.00028 0.00242 0.00150 0.00393 2.09669 A15 1.92923 0.00043 -0.00014 0.00177 0.00163 1.93085 A16 1.98284 0.00006 0.00009 0.00044 0.00053 1.98337 A17 1.95080 -0.00004 0.00294 0.00139 0.00433 1.95513 A18 1.84053 -0.00024 -0.00596 0.00244 -0.00351 1.83702 A19 1.89649 -0.00069 -0.00027 -0.00245 -0.00272 1.89377 A20 1.95367 -0.00058 0.00054 -0.00145 -0.00039 1.95328 A21 2.08341 -0.00046 0.00155 0.00017 0.00160 2.08501 A22 2.08810 0.00030 -0.00048 0.00031 -0.00029 2.08781 A23 2.10553 0.00017 0.00045 0.00031 0.00064 2.10617 A24 2.24705 -0.00009 0.00061 -0.00017 0.00041 2.24746 A25 2.00813 0.00010 -0.00112 0.00013 -0.00097 2.00715 A26 2.02800 -0.00001 0.00050 0.00004 0.00056 2.02856 A27 1.89574 0.00043 -0.00136 0.00119 -0.00017 1.89557 A28 1.90796 -0.00011 0.00033 0.00018 0.00052 1.90848 A29 1.89786 -0.00006 -0.00103 0.00037 -0.00065 1.89721 A30 1.91358 -0.00013 0.00029 0.00021 0.00050 1.91408 A31 1.92397 -0.00026 0.00264 -0.00162 0.00103 1.92500 A32 1.92434 0.00013 -0.00091 -0.00030 -0.00122 1.92313 A33 1.92450 -0.00029 -0.00083 -0.00091 -0.00182 1.92268 A34 1.88680 -0.00019 0.00097 0.00027 0.00145 1.88825 A35 1.91616 0.00016 0.00157 0.00001 0.00151 1.91767 A36 2.02477 0.00031 -0.00104 0.00207 0.00095 2.02572 A37 1.83077 0.00011 -0.00044 0.00032 -0.00008 1.83069 A38 1.87832 -0.00008 -0.00011 -0.00186 -0.00199 1.87633 A39 1.92361 -0.00030 0.00019 -0.00120 -0.00107 1.92254 A40 1.86615 0.00031 -0.00105 -0.00092 -0.00176 1.86439 A41 1.90282 0.00017 -0.00410 0.00202 -0.00214 1.90068 A42 1.95969 -0.00012 0.00195 -0.00027 0.00156 1.96124 A43 1.90732 0.00015 -0.00048 0.00023 -0.00023 1.90709 A44 1.90319 -0.00021 0.00336 0.00022 0.00355 1.90674 A45 1.87307 0.00010 0.00305 0.00166 0.00472 1.87779 A46 1.92404 -0.00055 -0.00372 0.00253 -0.00121 1.92283 A47 1.93481 0.00035 -0.00180 0.00048 -0.00129 1.93351 A48 1.81362 0.00015 0.00128 -0.00208 -0.00070 1.81292 A49 1.94794 0.00013 0.00140 -0.00133 0.00002 1.94796 A50 1.96491 -0.00020 0.00008 -0.00124 -0.00120 1.96371 A51 1.90133 -0.00005 -0.00073 -0.00415 -0.00496 1.89638 A52 1.95223 -0.00040 -0.00009 0.00122 0.00111 1.95334 A53 1.94201 0.00018 0.00003 -0.00043 -0.00037 1.94163 A54 1.80565 0.00023 0.00212 -0.00009 0.00220 1.80784 A55 1.93515 0.00013 -0.00262 0.00168 -0.00097 1.93418 A56 1.92312 -0.00008 0.00131 0.00176 0.00301 1.92613 A57 2.14664 -0.00004 -0.00046 0.00039 -0.00008 2.14656 A58 2.13975 -0.00003 0.00091 -0.00043 0.00047 2.14022 A59 1.99672 0.00007 -0.00031 -0.00001 -0.00036 1.99636 A60 2.10217 -0.00006 0.00046 0.00004 0.00051 2.10267 A61 2.21889 -0.00008 0.00036 -0.00030 0.00007 2.21896 A62 1.96213 0.00014 -0.00082 0.00026 -0.00058 1.96155 A63 2.15914 -0.00021 0.00054 -0.00013 0.00042 2.15956 A64 1.99795 0.00013 0.00033 0.00031 0.00064 1.99859 A65 2.12605 0.00008 -0.00086 -0.00018 -0.00105 2.12501 A66 2.09521 -0.00008 -0.00006 -0.00020 -0.00027 2.09494 A67 2.06524 0.00016 -0.00047 0.00036 -0.00011 2.06513 A68 2.12271 -0.00008 0.00052 -0.00016 0.00036 2.12307 D1 -2.26131 0.00015 -0.01446 -0.01939 -0.03385 -2.29515 D2 -0.41397 -0.00019 -0.01329 -0.01828 -0.03157 -0.44555 D3 1.84248 0.00035 -0.01032 -0.01561 -0.02594 1.81655 D4 -2.67957 0.00073 0.00167 0.01479 0.01644 -2.66313 D5 1.75167 0.00021 0.00279 0.01303 0.01581 1.76748 D6 -0.54570 0.00017 -0.00136 0.01053 0.00919 -0.53651 D7 0.96186 -0.00021 -0.03301 -0.02500 -0.05800 0.90386 D8 2.75338 -0.00013 -0.03534 -0.02585 -0.06120 2.69218 D9 -1.24334 -0.00029 -0.03411 -0.02540 -0.05951 -1.30285 D10 -2.49804 0.00106 0.04342 0.04155 0.08497 -2.41307 D11 1.92294 0.00088 0.04562 0.04305 0.08867 2.01161 D12 -0.29817 0.00053 0.04501 0.04071 0.08572 -0.21245 D13 -0.61421 0.00057 0.00921 0.01161 0.02084 -0.59338 D14 1.27736 -0.00009 0.01054 0.01105 0.02157 1.29893 D15 -2.78258 0.00003 0.01058 0.00918 0.01977 -2.76280 D16 -1.60034 -0.00004 0.03541 0.03075 0.06616 -1.53418 D17 2.82143 -0.00011 0.03189 0.02737 0.05925 2.88069 D18 0.59457 0.00055 0.03248 0.03267 0.06516 0.65973 D19 2.64724 0.00017 -0.01707 -0.00705 -0.02412 2.62311 D20 0.55984 0.00013 -0.01681 -0.00812 -0.02493 0.53491 D21 -1.54190 0.00008 -0.01528 -0.00809 -0.02337 -1.56526 D22 -2.35400 0.00038 0.02405 0.01862 0.04260 -2.31140 D23 -0.38972 0.00035 0.02534 0.01830 0.04369 -0.34603 D24 1.79789 -0.00006 0.02142 0.01889 0.04032 1.83821 D25 -2.61757 -0.00002 -0.03100 -0.03240 -0.06334 -2.68091 D26 1.68037 -0.00005 -0.03311 -0.03052 -0.06369 1.61668 D27 -0.47890 0.00023 -0.03476 -0.03339 -0.06815 -0.54706 D28 -2.21593 -0.00038 0.00351 -0.00670 -0.00320 -2.21912 D29 0.01416 -0.00033 0.00237 -0.00451 -0.00222 0.01194 D30 2.05855 -0.00045 0.00364 -0.00658 -0.00293 2.05562 D31 2.38241 0.00020 -0.00693 0.00766 0.00076 2.38316 D32 0.24785 0.00032 -0.00877 0.00928 0.00060 0.24844 D33 -1.80735 0.00031 -0.00998 0.00848 -0.00151 -1.80886 D34 1.14970 -0.00003 0.00719 0.00788 0.01515 1.16485 D35 -1.00200 0.00023 0.00734 0.00670 0.01397 -0.98803 D36 -3.07154 0.00008 0.00835 0.00762 0.01597 -3.05558 D37 -1.87378 -0.00010 -0.00576 0.00032 -0.00538 -1.87916 D38 2.25770 0.00017 -0.00562 -0.00087 -0.00655 2.25114 D39 0.18816 0.00002 -0.00460 0.00005 -0.00455 0.18360 D40 0.10006 -0.00010 -0.00858 -0.00211 -0.01070 0.08935 D41 -3.05462 -0.00012 -0.00125 -0.00640 -0.00769 -3.06230 D42 3.12233 -0.00002 0.00443 0.00553 0.00998 3.13231 D43 -0.03234 -0.00004 0.01175 0.00124 0.01299 -0.01935 D44 3.06144 0.00002 0.00652 0.00545 0.01193 3.07338 D45 -0.08957 0.00006 0.00653 0.00632 0.01282 -0.07675 D46 0.03948 0.00000 -0.00670 -0.00220 -0.00891 0.03058 D47 -3.11153 0.00003 -0.00669 -0.00134 -0.00802 -3.11955 D48 3.13739 0.00005 -0.00200 -0.00350 -0.00550 3.13189 D49 0.00882 0.00007 -0.00927 0.00076 -0.00850 0.00032 D50 -0.00768 0.00004 -0.00387 -0.00394 -0.00781 -0.01549 D51 -3.13625 0.00006 -0.01114 0.00033 -0.01080 3.13613 D52 -3.13487 -0.00005 0.00092 -0.00219 -0.00127 -3.13614 D53 0.00930 -0.00006 0.00095 -0.00174 -0.00077 0.00852 D54 0.01024 -0.00004 0.00281 -0.00175 0.00106 0.01130 D55 -3.12877 -0.00005 0.00284 -0.00129 0.00155 -3.12722 D56 1.18338 0.00002 -0.00117 0.00094 -0.00031 1.18307 D57 -3.02139 0.00013 -0.00111 -0.00120 -0.00224 -3.02364 D58 -0.90733 -0.00011 0.00406 -0.00095 0.00312 -0.90421 D59 -3.01592 0.00007 -0.00141 0.00200 0.00051 -3.01541 D60 -0.93751 0.00018 -0.00135 -0.00015 -0.00142 -0.93893 D61 1.17655 -0.00005 0.00382 0.00011 0.00394 1.18049 D62 -0.89435 -0.00002 -0.00066 0.00072 -0.00002 -0.89436 D63 1.18406 0.00009 -0.00059 -0.00143 -0.00195 1.18212 D64 -2.98506 -0.00014 0.00458 -0.00117 0.00341 -2.98165 D65 1.77362 -0.00034 0.00232 0.00087 0.00321 1.77683 D66 -0.26459 0.00016 0.00462 -0.00174 0.00287 -0.26172 D67 -2.38648 0.00024 0.00299 0.00175 0.00473 -2.38175 D68 -2.33830 -0.00066 0.00127 0.00139 0.00267 -2.33563 D69 1.90668 -0.00016 0.00356 -0.00122 0.00233 1.90901 D70 -0.21521 -0.00008 0.00193 0.00226 0.00419 -0.21102 D71 -0.29504 -0.00039 0.00001 0.00173 0.00173 -0.29331 D72 -2.33324 0.00012 0.00230 -0.00088 0.00139 -2.33185 D73 1.82805 0.00019 0.00067 0.00261 0.00325 1.83130 D74 -2.47680 0.00000 0.01045 -0.00963 0.00082 -2.47599 D75 -0.39763 -0.00036 0.01114 -0.01020 0.00094 -0.39669 D76 1.66359 -0.00027 0.01262 -0.00739 0.00523 1.66882 D77 1.69458 0.00024 0.00973 -0.00737 0.00237 1.69695 D78 -2.50943 -0.00012 0.01042 -0.00795 0.00250 -2.50693 D79 -0.44821 -0.00003 0.01190 -0.00514 0.00679 -0.44142 D80 -0.42185 0.00027 0.00681 -0.00764 -0.00082 -0.42267 D81 1.65733 -0.00010 0.00750 -0.00821 -0.00069 1.65663 D82 -2.56464 -0.00001 0.00897 -0.00540 0.00360 -2.56104 D83 0.43389 0.00003 -0.01122 0.00076 -0.01045 0.42344 D84 -1.60986 0.00015 -0.01156 0.00513 -0.00640 -1.61626 D85 2.60376 -0.00009 -0.01028 0.00239 -0.00791 2.59584 D86 2.43615 -0.00001 -0.00867 0.00272 -0.00591 2.43025 D87 0.39241 0.00011 -0.00901 0.00709 -0.00186 0.39055 D88 -1.67716 -0.00013 -0.00773 0.00435 -0.00337 -1.68053 D89 -1.73649 0.00014 -0.00612 -0.00087 -0.00697 -1.74346 D90 2.50295 0.00025 -0.00647 0.00350 -0.00292 2.50003 D91 0.43338 0.00002 -0.00518 0.00075 -0.00443 0.42894 D92 3.13990 0.00001 0.00517 0.00124 0.00641 -3.13687 D93 -0.01057 0.00004 0.00279 0.00220 0.00499 -0.00557 D94 -0.00448 0.00001 0.00514 0.00075 0.00588 0.00140 D95 3.12824 0.00005 0.00276 0.00171 0.00446 3.13270 D96 -0.01918 0.00002 -0.00242 0.00110 -0.00134 -0.02052 D97 3.13159 -0.00002 0.00003 0.00010 0.00013 3.13172 D98 3.13250 -0.00002 -0.00245 0.00017 -0.00229 3.13021 D99 0.00008 -0.00006 0.00001 -0.00083 -0.00082 -0.00074 Item Value Threshold Converged? Maximum Force 0.001477 0.002500 YES RMS Force 0.000387 0.001667 YES Maximum Displacement 0.232837 0.010000 NO RMS Displacement 0.044605 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.934819 0.000000 3 O 1.659806 1.626676 0.000000 4 O 1.594864 3.892680 2.469218 0.000000 5 O 1.603294 3.076832 2.562294 2.507496 0.000000 6 O 4.010977 1.590290 2.516405 4.977313 4.506917 7 O 3.885807 1.607105 2.560599 4.307413 3.851047 8 O 6.964656 8.993242 7.500371 5.512053 7.929075 9 O 5.514411 7.957168 6.339239 4.435132 6.677740 10 O 4.494268 6.406659 5.080941 2.901605 5.099039 11 O 1.474181 3.836679 2.620934 2.616739 2.645248 12 O 3.212989 1.482551 2.598249 4.453443 2.733149 13 O 5.817525 8.300386 7.022398 4.568822 5.952666 14 O 9.170010 10.872854 10.052309 7.949593 8.714178 15 N 6.495865 8.440200 7.247355 4.972385 6.724282 16 N 7.317874 9.377669 8.342481 6.046908 7.096819 17 C 2.640471 5.294687 3.813901 1.450948 3.466592 18 C 5.854009 7.805928 6.479458 4.272922 6.417706 19 C 3.857865 6.146379 4.630095 2.408826 4.790722 20 C 6.254990 8.510379 7.030001 4.780050 7.030573 21 C 5.092094 7.590334 6.034113 3.792424 5.997771 22 C 6.382998 8.585827 7.402691 5.014584 6.425099 23 C 8.277250 10.045692 9.128270 6.964761 7.983244 24 C 7.465501 9.082678 8.036136 5.944097 7.576257 25 C 8.286596 9.845881 8.918603 6.851059 8.166339 26 H 2.160805 2.669763 2.661471 3.351441 0.989985 27 H 4.115649 2.172061 2.541836 4.870933 4.897282 28 H 3.971577 2.169004 2.979285 4.269956 3.596193 29 H 6.784085 8.879339 7.328979 5.452903 7.890927 30 H 6.144043 8.719015 7.098575 5.163579 7.252542 31 H 7.495065 9.663933 8.655743 6.367359 7.152500 32 H 2.711473 5.538569 4.006218 2.087053 3.747081 33 H 3.119059 5.778038 4.454560 2.077598 3.452203 34 H 6.495703 8.150345 6.885581 4.904254 7.112438 35 H 3.894896 5.886089 4.337115 2.584070 5.080955 36 H 7.038418 9.415454 7.946439 5.602003 7.692367 37 H 5.166231 7.870040 6.348830 4.007268 5.887486 38 H 7.720635 9.124291 8.092957 6.164911 7.962981 39 H 9.134665 10.482521 9.647520 7.706503 8.973412 6 7 8 9 10 6 O 0.000000 7 O 2.487724 0.000000 8 O 9.657763 8.957111 0.000000 9 O 8.548898 8.387525 2.631946 0.000000 10 O 7.409216 6.264724 3.188611 3.528679 0.000000 11 O 4.533853 5.075494 7.281349 5.358938 5.295591 12 O 2.607006 2.622096 9.874208 8.667498 7.129969 13 O 9.524379 8.410360 4.364624 4.284449 3.038006 14 O 12.292113 10.422195 7.496604 8.539393 6.113025 15 N 9.589769 8.144921 3.597241 4.780584 2.365819 16 N 10.731925 9.162260 5.655665 6.337809 4.212981 17 C 6.311869 5.755165 4.614965 3.298857 2.419699 18 C 8.783312 7.595110 2.390458 3.608672 1.407470 19 C 7.016319 6.348255 3.155780 2.410389 1.435854 20 C 9.367721 8.533152 1.416981 2.468084 2.392036 21 C 8.416267 7.875879 2.435265 1.425916 2.390287 22 C 9.842659 8.465474 4.408626 4.976349 2.997196 23 C 11.407464 9.618112 6.309394 7.404494 4.945836 24 C 10.241274 8.556939 4.409576 6.008329 3.340434 25 C 11.105720 9.265741 5.671818 7.176698 4.495774 26 H 4.067712 3.622855 8.841349 7.538685 6.021331 27 H 0.973380 2.808833 9.122577 8.079594 7.104689 28 H 3.356639 0.973779 8.965977 8.505314 6.082518 29 H 9.437015 8.990354 0.978053 1.960007 3.574191 30 H 9.320004 9.231573 3.118425 0.970020 4.296989 31 H 11.064057 9.562087 6.356970 6.730355 4.885400 32 H 6.402482 6.256609 4.973328 3.077998 3.360134 33 H 6.966218 6.177896 4.992804 3.883171 2.615866 34 H 9.031709 7.772899 2.347558 4.179129 2.055403 35 H 6.538131 6.089213 3.205178 2.430099 2.070390 36 H 10.339568 9.456794 2.076769 3.082864 3.240809 37 H 8.804935 8.257670 3.316212 2.086216 2.948946 38 H 10.171369 8.489167 4.213576 6.121710 3.462816 39 H 11.725109 9.765087 6.419053 8.115491 5.354657 11 12 13 14 15 11 O 0.000000 12 O 3.957828 0.000000 13 O 6.287997 8.560039 0.000000 14 O 10.078078 11.013295 4.572189 0.000000 15 N 7.287671 8.987117 2.306079 4.064102 0.000000 16 N 8.075314 9.581784 2.285612 2.288051 2.335790 17 C 3.068208 5.744664 3.456501 7.410714 4.261290 18 C 6.549475 8.526141 2.805672 5.539016 1.477407 19 C 4.313185 6.848956 3.297659 7.174390 3.456049 20 C 6.618999 9.220017 2.950649 6.420427 2.563506 21 C 5.238511 8.214859 2.932852 7.155074 3.454901 22 C 7.064251 8.917359 1.223718 3.593650 1.398769 23 C 9.176064 10.299179 3.621746 1.218098 2.849087 24 C 8.401739 9.668852 3.547981 3.577907 1.383258 25 C 9.267970 10.295303 4.071215 2.398029 2.409809 26 H 2.991720 1.920296 6.932859 9.544706 7.677077 27 H 4.589003 3.420606 9.412110 12.307290 9.359133 28 H 5.292921 2.751965 8.033949 9.728834 7.763215 29 H 6.921775 9.770509 4.763424 8.290640 4.365790 30 H 5.833347 9.338701 4.451548 8.781397 5.234345 31 H 8.160602 9.723493 2.471550 2.485482 3.241840 32 H 2.566525 5.918852 4.040751 8.271617 5.134638 33 H 3.619145 6.015920 2.720058 6.590672 3.897986 34 H 7.261847 9.003191 3.847128 5.917827 2.051884 35 H 4.286249 6.776730 4.375789 8.113323 4.263584 36 H 7.346280 10.028664 2.739045 6.013661 2.626690 37 H 5.212703 8.308473 2.341761 6.841901 3.596724 38 H 8.690931 9.855668 4.385050 4.510186 2.082605 39 H 10.185111 10.962891 5.153445 2.706155 3.391552 16 17 18 19 20 16 N 0.000000 17 C 5.295802 0.000000 18 C 3.704573 3.548038 0.000000 19 C 5.066781 1.514777 2.356095 0.000000 20 C 4.411587 3.713921 1.544062 2.429150 0.000000 21 C 4.946694 2.538157 2.437117 1.540094 1.551363 22 C 1.380295 4.133272 2.484384 3.745691 3.104072 23 C 1.415229 6.389490 4.323729 6.033171 5.246001 24 C 2.675252 5.452241 2.473138 4.624800 3.678498 25 C 2.386918 6.389595 3.739023 5.761587 4.853285 26 H 8.016318 4.396020 7.362095 5.703922 7.987677 27 H 10.687723 6.148429 8.436526 6.674298 8.960229 28 H 8.597858 5.680054 7.381700 6.320006 8.426486 29 H 6.331168 4.518942 3.084547 3.134957 1.921883 30 H 6.562959 3.911068 4.224328 3.215102 2.896273 31 H 1.014976 5.563544 4.503280 5.556758 5.037860 32 H 6.085585 1.094613 4.349810 2.146835 4.168312 33 H 4.485930 1.092839 3.569134 2.153413 3.851152 34 H 4.386309 4.386456 1.093990 3.077492 2.144103 35 H 6.073196 2.143741 2.964591 1.097306 2.958123 36 H 4.051296 4.420306 2.198582 3.337604 1.096580 37 H 4.565648 2.586803 2.987614 2.181255 2.185390 38 H 3.757991 5.795967 2.582370 4.786632 3.820108 39 H 3.378140 7.351394 4.599538 6.683395 5.749619 21 22 23 24 25 21 C 0.000000 22 C 3.577646 0.000000 23 C 6.023700 2.520826 0.000000 24 C 4.750045 2.417469 2.431540 0.000000 25 C 5.859948 2.847565 1.457226 1.349346 0.000000 26 H 6.933914 7.391535 8.859646 8.480584 9.041472 27 H 8.049817 9.717616 11.358821 10.012391 10.962728 28 H 7.839993 8.019902 8.994264 8.108668 8.704076 29 H 2.303544 5.022572 7.106910 5.295300 6.556802 30 H 1.962694 5.256341 7.695830 6.496830 7.589466 31 H 5.367234 2.029678 2.074289 3.690083 3.308834 32 H 2.730274 4.906881 7.271078 6.395908 7.342274 33 H 2.850057 3.460533 5.651128 5.100406 5.860121 34 H 3.250368 3.339487 4.710799 2.455291 3.804410 35 H 2.165683 4.752562 6.947311 5.296860 6.518438 36 H 2.216285 2.887214 4.911598 3.699957 4.686699 37 H 1.091385 3.285396 5.799799 4.971053 5.903532 38 H 5.003725 3.359512 3.434211 1.085403 2.130816 39 H 6.836105 3.929775 2.188888 2.127023 1.082244 26 27 28 29 30 26 H 0.000000 27 H 4.628478 0.000000 28 H 3.418967 3.743060 0.000000 29 H 8.774314 8.866970 9.085521 0.000000 30 H 8.114831 8.878953 9.331600 2.438549 0.000000 31 H 8.048842 11.084917 8.970376 6.949113 6.855453 32 H 4.584277 6.226557 6.290670 4.672723 3.542920 33 H 4.433062 6.917363 5.939032 5.036821 4.343366 34 H 8.014742 8.611521 7.596962 3.174318 4.852732 35 H 5.900020 6.068324 6.218535 3.002642 3.370861 36 H 8.670733 9.972559 9.287376 2.590416 3.192222 37 H 6.839499 8.539466 8.146475 3.228869 2.194654 38 H 8.838147 9.863807 8.110502 5.135886 6.696247 39 H 9.809154 11.577834 9.177973 7.343787 8.555528 31 32 33 34 35 31 H 0.000000 32 H 6.251852 0.000000 33 H 4.632428 1.793901 0.000000 34 H 5.285164 5.193666 4.536037 0.000000 35 H 6.617168 2.522765 3.051087 3.371667 0.000000 36 H 4.598815 4.815184 4.340653 2.803668 3.990176 37 H 4.795759 2.654197 2.541513 3.963742 3.020619 38 H 4.772274 6.744224 5.631954 2.090372 5.255512 39 H 4.222802 8.332934 6.859554 4.464500 7.363495 36 37 38 39 36 H 0.000000 37 H 2.390545 0.000000 38 H 4.017435 5.435543 0.000000 39 H 5.601767 6.944116 2.488338 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.790911 0.261419 -0.973225 2 15 0 -4.939154 -0.936019 0.628135 3 8 0 -3.747554 0.142671 0.377955 4 8 0 -1.368997 0.339435 -0.255125 5 8 0 -2.815684 -1.222426 -1.579972 6 8 0 -6.080902 -0.055537 1.299094 7 8 0 -4.429301 -1.828113 1.863856 8 8 0 3.042159 3.102782 1.558255 9 8 0 1.354527 3.839191 -0.322368 10 8 0 1.293927 0.523171 0.882585 11 8 0 -3.157796 1.386418 -1.852419 12 8 0 -5.324563 -1.678087 -0.596100 13 8 0 2.990196 0.091185 -1.600466 14 8 0 5.518023 -3.607528 -0.686942 15 7 0 3.479950 -0.339881 0.611393 16 7 0 4.244366 -1.749350 -1.087130 17 6 0 -0.263779 1.023234 -0.900231 18 6 0 2.659404 0.788706 1.096910 19 6 0 0.646074 1.588658 0.170755 20 6 0 2.982223 2.171984 0.491551 21 6 0 1.760575 2.475467 -0.415202 22 6 0 3.527841 -0.616155 -0.758984 23 6 0 4.922259 -2.648432 -0.229818 24 6 0 4.096133 -1.178830 1.522374 25 6 0 4.799837 -2.276085 1.173706 26 1 0 -3.747107 -1.541769 -1.682649 27 1 0 -5.740600 0.655835 1.869719 28 1 0 -3.889742 -2.583810 1.570525 29 1 0 2.503271 3.864681 1.265513 30 1 0 1.802171 4.341933 -1.020797 31 1 0 4.281007 -1.961461 -2.079018 32 1 0 -0.653064 1.837006 -1.520240 33 1 0 0.279763 0.304716 -1.518769 34 1 0 2.863629 0.843449 2.170273 35 1 0 0.049538 2.177860 0.878616 36 1 0 3.926141 2.158317 -0.066408 37 1 0 1.975714 2.196288 -1.448108 38 1 0 3.978197 -0.881606 2.559605 39 1 0 5.276157 -2.904395 1.915053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2928679 0.0851092 0.0751866 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2771.6223467548 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44953844 A.U. after 12 cycles Convg = 0.4645D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002216847 RMS 0.000531672 Step number 26 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00118 0.00260 0.00269 0.00526 0.00555 Eigenvalues --- 0.01194 0.01373 0.02030 0.02407 0.02472 Eigenvalues --- 0.02596 0.02602 0.02666 0.02753 0.02791 Eigenvalues --- 0.02818 0.02929 0.03379 0.03766 0.04251 Eigenvalues --- 0.04569 0.05019 0.05245 0.05356 0.05451 Eigenvalues --- 0.05473 0.05513 0.05624 0.05746 0.05786 Eigenvalues --- 0.06073 0.06554 0.06702 0.07573 0.08004 Eigenvalues --- 0.08625 0.10693 0.11666 0.13492 0.13854 Eigenvalues --- 0.14535 0.14732 0.14963 0.15239 0.15648 Eigenvalues --- 0.15896 0.16000 0.16017 0.16035 0.16219 Eigenvalues --- 0.16354 0.16522 0.17219 0.17708 0.18012 Eigenvalues --- 0.19657 0.20178 0.21395 0.21540 0.22009 Eigenvalues --- 0.22098 0.22218 0.22425 0.22844 0.23697 Eigenvalues --- 0.24179 0.24647 0.25023 0.25589 0.27065 Eigenvalues --- 0.28086 0.28249 0.30491 0.32858 0.33669 Eigenvalues --- 0.34035 0.34284 0.34310 0.34440 0.34831 Eigenvalues --- 0.37349 0.38302 0.39464 0.41632 0.44925 Eigenvalues --- 0.48504 0.48825 0.49380 0.50559 0.51225 Eigenvalues --- 0.51740 0.52381 0.53299 0.56316 0.58357 Eigenvalues --- 0.61024 0.61206 0.63730 0.66559 0.77054 Eigenvalues --- 0.77285 0.83163 0.90808 0.92413 0.93756 Eigenvalues --- 0.94752 0.95980 0.98696 0.99969 1.00974 Eigenvalues --- 1.084371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.412 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.47618 0.09554 -0.81300 0.24128 Cosine: 0.872 > 0.500 Length: 0.985 GDIIS step was calculated using 4 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.05528713 RMS(Int)= 0.00178965 Iteration 2 RMS(Cart)= 0.00276007 RMS(Int)= 0.00003029 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00003000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13658 -0.00128 0.00610 0.00248 0.00858 3.14516 R2 3.01386 -0.00010 0.00178 0.00037 0.00215 3.01600 R3 3.02979 -0.00109 -0.00090 -0.00374 -0.00464 3.02514 R4 2.78580 -0.00095 0.00087 -0.00022 0.00065 2.78645 R5 3.07397 -0.00160 -0.00406 -0.00453 -0.00860 3.06537 R6 3.00521 0.00141 -0.00053 -0.00030 -0.00083 3.00438 R7 3.03699 0.00030 0.00082 -0.00081 0.00001 3.03700 R8 2.80161 -0.00163 0.00202 0.00049 0.00251 2.80413 R9 2.74189 -0.00084 0.00002 -0.00156 -0.00154 2.74036 R10 1.87080 -0.00222 0.00483 0.00119 0.00601 1.87681 R11 1.83942 -0.00132 0.00114 -0.00068 0.00046 1.83988 R12 1.84017 -0.00122 0.00100 -0.00051 0.00050 1.84067 R13 2.67771 -0.00182 0.00344 -0.00172 0.00172 2.67942 R14 1.84825 -0.00057 0.00073 -0.00021 0.00052 1.84877 R15 2.69459 0.00150 -0.00159 0.00166 0.00007 2.69466 R16 1.83307 -0.00026 0.00094 0.00019 0.00113 1.83421 R17 2.65973 0.00139 -0.00058 0.00128 0.00069 2.66043 R18 2.71337 -0.00139 0.00345 -0.00137 0.00210 2.71547 R19 2.31249 0.00043 0.00013 0.00030 0.00043 2.31292 R20 2.30187 0.00030 -0.00014 0.00026 0.00013 2.30200 R21 2.79189 -0.00151 0.00119 -0.00162 -0.00043 2.79147 R22 2.64329 -0.00079 -0.00064 -0.00086 -0.00150 2.64180 R23 2.61398 -0.00056 -0.00010 -0.00030 -0.00039 2.61359 R24 2.60838 -0.00106 0.00112 -0.00042 0.00070 2.60908 R25 2.67440 -0.00053 0.00061 -0.00052 0.00008 2.67447 R26 1.91803 -0.00056 0.00035 -0.00028 0.00007 1.91809 R27 2.86251 -0.00018 -0.00055 0.00034 -0.00021 2.86230 R28 2.06852 -0.00008 0.00016 -0.00002 0.00014 2.06866 R29 2.06517 0.00028 -0.00018 0.00046 0.00028 2.06545 R30 2.91786 -0.00001 -0.00151 0.00125 -0.00029 2.91757 R31 2.06734 0.00005 -0.00001 0.00001 0.00001 2.06735 R32 2.91036 -0.00043 -0.00074 -0.00124 -0.00195 2.90841 R33 2.07361 0.00032 -0.00062 0.00045 -0.00017 2.07344 R34 2.93165 -0.00073 0.00198 -0.00159 0.00037 2.93202 R35 2.07224 0.00014 -0.00153 0.00010 -0.00143 2.07081 R36 2.06242 -0.00055 0.00114 -0.00072 0.00042 2.06284 R37 2.75376 -0.00133 0.00165 -0.00083 0.00080 2.75456 R38 2.54989 0.00011 0.00004 0.00015 0.00020 2.55009 R39 2.05111 -0.00056 0.00048 -0.00037 0.00011 2.05122 R40 2.04514 -0.00044 0.00029 -0.00028 0.00001 2.04516 A1 1.72219 0.00053 -0.00257 -0.00038 -0.00296 1.71924 A2 1.80591 -0.00064 -0.00162 -0.00287 -0.00448 1.80143 A3 1.97867 -0.00018 -0.00129 -0.00220 -0.00349 1.97518 A4 1.80230 -0.00012 0.00332 0.00208 0.00537 1.80767 A5 2.04102 0.00018 -0.00230 -0.00091 -0.00326 2.03776 A6 2.06773 0.00020 0.00369 0.00361 0.00729 2.07503 A7 1.79637 0.00039 0.00685 0.00675 0.01361 1.80998 A8 1.82757 -0.00098 -0.00043 -0.00223 -0.00265 1.82491 A9 1.97724 0.00027 -0.00363 -0.00255 -0.00617 1.97107 A10 1.78308 0.00071 -0.00420 -0.00003 -0.00422 1.77886 A11 2.02515 -0.00061 -0.00087 -0.00349 -0.00435 2.02080 A12 2.02591 0.00023 0.00275 0.00229 0.00502 2.03094 A13 2.20787 -0.00202 0.00963 0.00152 0.01115 2.21902 A14 2.09669 -0.00071 0.00287 0.00088 0.00375 2.10044 A15 1.93085 0.00023 0.00154 0.00312 0.00466 1.93552 A16 1.98337 -0.00004 0.00066 0.00072 0.00138 1.98475 A17 1.95513 -0.00028 0.00370 0.00128 0.00498 1.96012 A18 1.83702 0.00029 -0.00544 0.00099 -0.00445 1.83256 A19 1.89377 -0.00028 -0.00187 -0.00063 -0.00250 1.89127 A20 1.95328 -0.00044 0.00054 -0.00135 -0.00063 1.95266 A21 2.08501 -0.00093 0.00174 -0.00164 -0.00007 2.08494 A22 2.08781 0.00076 -0.00054 0.00157 0.00087 2.08867 A23 2.10617 0.00016 0.00060 0.00038 0.00085 2.10702 A24 2.24746 -0.00017 0.00043 -0.00055 -0.00014 2.24732 A25 2.00715 0.00022 -0.00088 0.00047 -0.00040 2.00675 A26 2.02856 -0.00004 0.00044 0.00008 0.00053 2.02908 A27 1.89557 0.00054 -0.00038 0.00162 0.00124 1.89681 A28 1.90848 -0.00010 0.00042 0.00077 0.00119 1.90967 A29 1.89721 -0.00010 -0.00068 -0.00062 -0.00129 1.89591 A30 1.91408 -0.00018 -0.00034 0.00055 0.00020 1.91429 A31 1.92500 -0.00039 0.00171 -0.00256 -0.00085 1.92415 A32 1.92313 0.00023 -0.00073 0.00027 -0.00046 1.92266 A33 1.92268 -0.00017 -0.00059 -0.00360 -0.00421 1.91846 A34 1.88825 -0.00032 0.00091 -0.00012 0.00085 1.88910 A35 1.91767 0.00016 0.00095 0.00167 0.00260 1.92027 A36 2.02572 0.00015 0.00037 0.00011 0.00045 2.02617 A37 1.83069 0.00014 -0.00041 0.00184 0.00144 1.83213 A38 1.87633 0.00007 -0.00123 0.00041 -0.00082 1.87551 A39 1.92254 -0.00049 -0.00163 -0.00030 -0.00196 1.92058 A40 1.86439 0.00066 -0.00194 0.00204 0.00020 1.86459 A41 1.90068 0.00022 -0.00142 0.00087 -0.00058 1.90010 A42 1.96124 -0.00030 0.00131 -0.00131 -0.00006 1.96119 A43 1.90709 0.00033 0.00044 0.00011 0.00056 1.90765 A44 1.90674 -0.00040 0.00315 -0.00131 0.00182 1.90856 A45 1.87779 -0.00022 0.00255 0.00212 0.00468 1.88246 A46 1.92283 -0.00019 0.00153 -0.00293 -0.00141 1.92142 A47 1.93351 0.00023 -0.00175 -0.00100 -0.00275 1.93076 A48 1.81292 0.00014 -0.00074 0.00098 0.00026 1.81319 A49 1.94796 0.00018 -0.00038 0.00043 0.00002 1.94798 A50 1.96371 -0.00016 -0.00093 0.00056 -0.00038 1.96333 A51 1.89638 0.00006 -0.00371 -0.00223 -0.00601 1.89037 A52 1.95334 -0.00006 0.00378 -0.00118 0.00259 1.95593 A53 1.94163 0.00003 -0.00185 0.00176 -0.00012 1.94152 A54 1.80784 -0.00009 0.00183 -0.00019 0.00173 1.80958 A55 1.93418 0.00026 -0.00236 0.00254 0.00015 1.93433 A56 1.92613 -0.00020 0.00245 -0.00080 0.00161 1.92773 A57 2.14656 -0.00006 0.00011 -0.00045 -0.00034 2.14622 A58 2.14022 -0.00007 0.00026 0.00021 0.00046 2.14067 A59 1.99636 0.00013 -0.00033 0.00025 -0.00008 1.99628 A60 2.10267 -0.00018 0.00047 -0.00017 0.00032 2.10299 A61 2.21896 -0.00012 0.00012 -0.00032 -0.00019 2.21877 A62 1.96155 0.00029 -0.00058 0.00048 -0.00014 1.96141 A63 2.15956 -0.00039 0.00042 -0.00062 -0.00019 2.15937 A64 1.99859 0.00011 0.00052 0.00027 0.00078 1.99936 A65 2.12501 0.00028 -0.00092 0.00036 -0.00057 2.12444 A66 2.09494 -0.00003 -0.00023 0.00006 -0.00018 2.09475 A67 2.06513 0.00015 -0.00011 0.00033 0.00023 2.06536 A68 2.12307 -0.00012 0.00032 -0.00038 -0.00005 2.12302 D1 -2.29515 0.00052 -0.02078 -0.01529 -0.03607 -2.33122 D2 -0.44555 0.00040 -0.01841 -0.01387 -0.03229 -0.47783 D3 1.81655 0.00005 -0.01578 -0.01291 -0.02869 1.78785 D4 -2.66313 0.00020 0.00839 0.00489 0.01327 -2.64986 D5 1.76748 0.00074 0.01008 0.00756 0.01764 1.78511 D6 -0.53651 0.00043 0.00387 0.00148 0.00537 -0.53114 D7 0.90386 -0.00048 -0.04714 -0.05062 -0.09776 0.80610 D8 2.69218 -0.00014 -0.04937 -0.05126 -0.10067 2.59151 D9 -1.30285 0.00016 -0.04663 -0.04776 -0.09435 -1.39720 D10 -2.41307 0.00130 0.06754 0.06235 0.12989 -2.28318 D11 2.01161 0.00071 0.06986 0.06079 0.13066 2.14227 D12 -0.21245 0.00097 0.06909 0.06121 0.13029 -0.08217 D13 -0.59338 0.00046 0.01559 0.01272 0.02832 -0.56506 D14 1.29893 -0.00025 0.01592 0.01237 0.02826 1.32719 D15 -2.76280 0.00020 0.01561 0.01305 0.02866 -2.73414 D16 -1.53418 0.00028 0.05068 0.03814 0.08883 -1.44536 D17 2.88069 -0.00008 0.04486 0.03156 0.07641 2.95710 D18 0.65973 0.00001 0.04747 0.03460 0.08207 0.74179 D19 2.62311 0.00026 -0.02004 -0.00714 -0.02718 2.59593 D20 0.53491 0.00021 -0.01965 -0.00922 -0.02887 0.50604 D21 -1.56526 0.00005 -0.01860 -0.00964 -0.02824 -1.59350 D22 -2.31140 0.00024 0.02577 0.02619 0.05194 -2.25946 D23 -0.34603 0.00020 0.02699 0.02702 0.05403 -0.29200 D24 1.83821 0.00002 0.02566 0.02491 0.05058 1.88879 D25 -2.68091 0.00010 -0.04777 -0.01352 -0.06128 -2.74219 D26 1.61668 0.00020 -0.04988 -0.01133 -0.06124 1.55544 D27 -0.54706 0.00048 -0.05449 -0.01071 -0.06519 -0.61225 D28 -2.21912 -0.00012 0.00017 -0.00215 -0.00200 -2.22112 D29 0.01194 -0.00028 0.00089 -0.00461 -0.00376 0.00818 D30 2.05562 -0.00029 0.00046 -0.00327 -0.00282 2.05280 D31 2.38316 0.00006 -0.00280 0.00164 -0.00114 2.38202 D32 0.24844 0.00030 -0.00222 0.00215 -0.00004 0.24840 D33 -1.80886 0.00030 -0.00412 0.00213 -0.00200 -1.81086 D34 1.16485 -0.00028 0.01563 -0.00623 0.00942 1.17426 D35 -0.98803 0.00018 0.01462 -0.00318 0.01141 -0.97662 D36 -3.05558 -0.00009 0.01622 -0.00504 0.01117 -3.04440 D37 -1.87916 -0.00018 -0.00219 -0.00995 -0.01212 -1.89128 D38 2.25114 0.00028 -0.00320 -0.00690 -0.01013 2.24102 D39 0.18360 0.00001 -0.00160 -0.00876 -0.01036 0.17324 D40 0.08935 -0.00004 -0.00836 -0.00631 -0.01468 0.07467 D41 -3.06230 -0.00013 -0.00517 -0.00471 -0.00990 -3.07220 D42 3.13231 -0.00010 0.00957 -0.00249 0.00709 3.13940 D43 -0.01935 -0.00019 0.01275 -0.00089 0.01187 -0.00747 D44 3.07338 -0.00008 0.00932 0.00359 0.01290 3.08628 D45 -0.07675 -0.00003 0.01074 0.00429 0.01503 -0.06172 D46 0.03058 0.00008 -0.00880 -0.00006 -0.00886 0.02171 D47 -3.11955 0.00013 -0.00738 0.00064 -0.00674 -3.12629 D48 3.13189 0.00009 -0.00495 0.00228 -0.00267 3.12922 D49 0.00032 0.00018 -0.00812 0.00069 -0.00743 -0.00711 D50 -0.01549 0.00012 -0.00669 0.00227 -0.00443 -0.01991 D51 3.13613 0.00021 -0.00986 0.00067 -0.00919 3.12694 D52 -3.13614 -0.00004 0.00007 -0.00238 -0.00231 -3.13845 D53 0.00852 -0.00006 -0.00112 0.00040 -0.00071 0.00781 D54 0.01130 -0.00008 0.00183 -0.00236 -0.00053 0.01076 D55 -3.12722 -0.00009 0.00064 0.00042 0.00107 -3.12615 D56 1.18307 -0.00007 0.01302 -0.01778 -0.00479 1.17827 D57 -3.02364 0.00023 0.01034 -0.01627 -0.00590 -3.02953 D58 -0.90421 -0.00024 0.01549 -0.01873 -0.00323 -0.90745 D59 -3.01541 0.00002 0.01310 -0.01554 -0.00248 -3.01789 D60 -0.93893 0.00033 0.01042 -0.01403 -0.00358 -0.94251 D61 1.18049 -0.00015 0.01557 -0.01649 -0.00092 1.17957 D62 -0.89436 -0.00006 0.01308 -0.01651 -0.00347 -0.89783 D63 1.18212 0.00025 0.01039 -0.01500 -0.00457 1.17754 D64 -2.98165 -0.00023 0.01554 -0.01745 -0.00191 -2.98356 D65 1.77683 -0.00009 0.00347 0.00322 0.00670 1.78353 D66 -0.26172 0.00016 0.00097 0.00515 0.00612 -0.25560 D67 -2.38175 0.00016 0.00275 0.00364 0.00640 -2.37535 D68 -2.33563 -0.00047 0.00369 -0.00159 0.00210 -2.33352 D69 1.90901 -0.00023 0.00120 0.00034 0.00153 1.91054 D70 -0.21102 -0.00022 0.00297 -0.00117 0.00180 -0.20922 D71 -0.29331 -0.00015 0.00253 0.00109 0.00362 -0.28969 D72 -2.33185 0.00010 0.00003 0.00302 0.00304 -2.32882 D73 1.83130 0.00010 0.00181 0.00151 0.00332 1.83462 D74 -2.47599 -0.00021 -0.00101 0.00355 0.00255 -2.47344 D75 -0.39669 -0.00030 0.00259 0.00105 0.00365 -0.39304 D76 1.66882 -0.00045 0.00536 0.00121 0.00658 1.67541 D77 1.69695 0.00014 0.00149 0.00337 0.00488 1.70183 D78 -2.50693 0.00005 0.00510 0.00087 0.00597 -2.50096 D79 -0.44142 -0.00010 0.00787 0.00103 0.00891 -0.43251 D80 -0.42267 0.00020 -0.00210 0.00502 0.00293 -0.41974 D81 1.65663 0.00011 0.00150 0.00251 0.00403 1.66066 D82 -2.56104 -0.00004 0.00427 0.00268 0.00696 -2.55408 D83 0.42344 0.00024 -0.00642 -0.00891 -0.01534 0.40810 D84 -1.61626 0.00025 -0.00489 -0.00561 -0.01048 -1.62674 D85 2.59584 0.00009 -0.00431 -0.00808 -0.01239 2.58345 D86 2.43025 -0.00002 -0.00320 -0.00726 -0.01043 2.41982 D87 0.39055 -0.00002 -0.00166 -0.00395 -0.00557 0.38498 D88 -1.68053 -0.00018 -0.00108 -0.00642 -0.00748 -1.68802 D89 -1.74346 0.00020 -0.00462 -0.00582 -0.01044 -1.75390 D90 2.50003 0.00021 -0.00309 -0.00252 -0.00558 2.49445 D91 0.42894 0.00005 -0.00250 -0.00499 -0.00749 0.42145 D92 -3.13687 -0.00008 0.00476 0.00165 0.00642 -3.13045 D93 -0.00557 -0.00002 0.00305 0.00250 0.00555 -0.00003 D94 0.00140 -0.00007 0.00605 -0.00136 0.00469 0.00609 D95 3.13270 -0.00001 0.00434 -0.00051 0.00382 3.13651 D96 -0.02052 0.00006 -0.00141 0.00127 -0.00015 -0.02067 D97 3.13172 -0.00001 0.00036 0.00039 0.00075 3.13247 D98 3.13021 0.00001 -0.00294 0.00052 -0.00243 3.12778 D99 -0.00074 -0.00006 -0.00116 -0.00036 -0.00153 -0.00227 Item Value Threshold Converged? Maximum Force 0.002217 0.002500 YES RMS Force 0.000532 0.001667 YES Maximum Displacement 0.359412 0.010000 NO RMS Displacement 0.055600 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.943036 0.000000 3 O 1.664347 1.622126 0.000000 4 O 1.596000 3.907721 2.470422 0.000000 5 O 1.600837 3.095163 2.559458 2.511777 0.000000 6 O 3.980828 1.589851 2.526036 4.994379 4.478022 7 O 3.949609 1.607111 2.554371 4.386676 3.978274 8 O 6.966665 8.993314 7.489135 5.521773 7.953902 9 O 5.502246 7.936056 6.318222 4.432418 6.681691 10 O 4.492488 6.413257 5.062595 2.898149 5.123152 11 O 1.474527 3.828606 2.622103 2.615394 2.649105 12 O 3.207394 1.483879 2.590192 4.426868 2.697377 13 O 5.824020 8.324263 7.016762 4.559121 5.987472 14 O 9.190120 10.926445 10.056451 7.947346 8.771391 15 N 6.495393 8.453923 7.228383 4.962008 6.755059 16 N 7.332959 9.419061 8.342504 6.041928 7.146332 17 C 2.643615 5.306738 3.812727 1.450135 3.482718 18 C 5.853171 7.812352 6.460751 4.269692 6.445234 19 C 3.853670 6.145500 4.615171 2.409154 4.806490 20 C 6.252936 8.511195 7.014205 4.778938 7.052729 21 C 5.089126 7.588324 6.021223 3.791688 6.014896 22 C 6.391922 8.614440 7.396406 5.007547 6.465965 23 C 8.295283 10.093023 9.129583 6.963098 8.038053 24 C 7.473246 9.108322 8.023844 5.941726 7.618256 25 C 8.302559 9.887074 8.915598 6.852096 8.219153 26 H 2.164083 2.626174 2.619036 3.339044 0.993168 27 H 4.075856 2.172743 2.549941 4.898211 4.872580 28 H 4.026198 2.172529 2.934176 4.298972 3.752715 29 H 6.747567 8.830564 7.276193 5.426634 7.875783 30 H 6.171478 8.731981 7.112369 5.189120 7.295374 31 H 7.510000 9.707420 8.657664 6.359483 7.200472 32 H 2.709566 5.541275 4.006781 2.087260 3.750560 33 H 3.134273 5.808376 4.462964 2.076068 3.486362 34 H 6.494223 8.153538 6.864135 4.904088 7.139985 35 H 3.882602 5.869167 4.313667 2.586774 5.085454 36 H 7.034601 9.417433 7.929841 5.595755 7.713260 37 H 5.165628 7.875390 6.340755 4.003890 5.907566 38 H 7.725283 9.142284 8.075872 6.163906 8.000688 39 H 9.153891 10.529142 9.647332 7.710955 9.030599 6 7 8 9 10 6 O 0.000000 7 O 2.483149 0.000000 8 O 9.680052 8.990845 0.000000 9 O 8.513265 8.395489 2.629854 0.000000 10 O 7.443492 6.336898 3.197531 3.524586 0.000000 11 O 4.445890 5.100272 7.265918 5.332077 5.285347 12 O 2.604199 2.627304 9.847794 8.643031 7.088599 13 O 9.540003 8.530919 4.359628 4.285984 3.035421 14 O 12.367565 10.600298 7.490868 8.540201 6.116385 15 N 9.630403 8.245150 3.600507 4.781504 2.362445 16 N 10.782567 9.317881 5.650427 6.339072 4.214713 17 C 6.309180 5.833200 4.620340 3.295659 2.418846 18 C 8.818371 7.666401 2.395125 3.606546 1.407837 19 C 7.021856 6.398937 3.163005 2.404368 1.436964 20 C 9.381057 8.587913 1.417890 2.470434 2.392931 21 C 8.407965 7.925119 2.434964 1.425955 2.390496 22 C 9.879289 8.594780 4.404811 4.977421 2.996945 23 C 11.478586 9.781846 6.304055 7.404732 4.949479 24 C 10.308742 8.671499 4.409148 6.006956 3.343005 25 C 11.186794 9.410300 5.667701 7.175438 4.500620 26 H 3.980562 3.659031 8.846845 7.546124 6.015403 27 H 0.973624 2.818342 9.157170 8.033340 7.161887 28 H 3.361838 0.974042 8.920984 8.464295 6.076851 29 H 9.400647 8.963672 0.978326 1.946760 3.549793 30 H 9.307464 9.269726 3.068063 0.970620 4.292401 31 H 11.105391 9.725946 6.350996 6.732166 4.885520 32 H 6.370640 6.312952 4.979019 3.077546 3.360162 33 H 6.976120 6.295136 4.993070 3.879279 2.614956 34 H 9.078719 7.829349 2.352208 4.173836 2.057555 35 H 6.536562 6.099235 3.217767 2.422855 2.070863 36 H 10.348286 9.522079 2.075052 3.088857 3.239115 37 H 8.789674 8.328867 3.314566 2.086343 2.952450 38 H 10.243893 8.581537 4.216585 6.119887 3.465741 39 H 11.821426 9.913997 6.414049 8.113274 5.360996 11 12 13 14 15 11 O 0.000000 12 O 3.985194 0.000000 13 O 6.298641 8.538346 0.000000 14 O 10.103866 10.991353 4.573326 0.000000 15 N 7.284812 8.942264 2.305352 4.063968 0.000000 16 N 8.095267 9.559093 2.286421 2.288351 2.335373 17 C 3.068055 5.728282 3.451538 7.413084 4.256473 18 C 6.540000 8.485265 2.803840 5.539316 1.477180 19 C 4.297533 6.819374 3.295352 7.177818 3.454739 20 C 6.606574 9.188414 2.944653 6.414256 2.563546 21 C 5.225619 8.192013 2.931792 7.155339 3.456110 22 C 7.075272 8.889627 1.223945 3.594208 1.397978 23 C 9.197129 10.274070 3.622438 1.218164 2.848865 24 C 8.405114 9.627094 3.547682 3.578230 1.383053 25 C 9.282109 10.262709 4.071541 2.398365 2.409596 26 H 3.037969 1.844204 6.972775 9.587814 7.683558 27 H 4.461958 3.415791 9.437088 12.411878 9.425863 28 H 5.332369 2.785750 8.118577 9.865245 7.793794 29 H 6.870054 9.708004 4.754126 8.283002 4.357851 30 H 5.855810 9.357168 4.458837 8.773948 5.222475 31 H 8.184307 9.705592 2.472177 2.486388 3.241186 32 H 2.561061 5.911889 4.038247 8.274659 5.132322 33 H 3.637726 6.008496 2.712210 6.592510 3.891427 34 H 7.248107 8.957571 3.845474 5.919008 2.052789 35 H 4.256120 6.740896 4.373700 8.116597 4.262422 36 H 7.335349 9.996252 2.728589 6.001906 2.626596 37 H 5.206704 8.292643 2.347059 6.848340 3.604418 38 H 8.687939 9.807304 4.384865 4.510304 2.082979 39 H 10.201248 10.931543 5.153780 2.706652 3.391344 16 17 18 19 20 16 N 0.000000 17 C 5.295948 0.000000 18 C 3.704372 3.546999 0.000000 19 C 5.068683 1.514663 2.356823 0.000000 20 C 4.405436 3.712541 1.543911 2.430153 0.000000 21 C 4.946783 2.537155 2.437405 1.539063 1.551559 22 C 1.380665 4.131289 2.483460 3.745982 3.098580 23 C 1.415271 6.391997 4.323990 6.036680 5.239742 24 C 2.675361 5.453311 2.473386 4.627383 3.675206 25 C 2.387200 6.393488 3.739432 5.765980 4.847612 26 H 8.058405 4.414599 7.362768 5.705808 7.997238 27 H 10.759707 6.146027 8.494582 6.687521 8.984827 28 H 8.712886 5.719855 7.374412 6.308989 8.413228 29 H 6.322980 4.494483 3.068629 3.108166 1.919764 30 H 6.560345 3.937586 4.205504 3.220387 2.869307 31 H 1.015011 5.561564 4.502576 5.557122 5.031511 32 H 6.086922 1.094689 4.350303 2.146940 4.169102 33 H 4.484893 1.092987 3.566477 2.152811 3.845359 34 H 4.386733 4.386830 1.093994 3.078640 2.143356 35 H 6.074926 2.143984 2.965725 1.097215 2.962375 36 H 4.039372 4.414548 2.197890 3.335910 1.095824 37 H 4.571931 2.583800 2.992889 2.180621 2.186898 38 H 3.758186 5.797613 2.583369 4.789692 3.819279 39 H 3.378509 7.357400 4.600062 6.689024 5.743401 21 22 23 24 25 21 C 0.000000 22 C 3.577640 0.000000 23 C 6.023825 2.521112 0.000000 24 C 4.750385 2.417186 2.431875 0.000000 25 C 5.860057 2.847670 1.457652 1.349449 0.000000 26 H 6.950554 7.423753 8.896574 8.488356 9.063247 27 H 8.041453 9.772654 11.458755 10.114048 11.078783 28 H 7.836712 8.101410 9.108107 8.143795 8.778929 29 H 2.288350 5.013292 7.098089 5.284530 6.546114 30 H 1.961491 5.253632 7.686046 6.476682 7.571092 31 H 5.366803 2.029787 2.074683 3.690186 3.309387 32 H 2.731234 4.906724 7.274228 6.397905 7.346522 33 H 2.846409 3.456736 5.652952 5.100552 5.863418 34 H 3.249152 3.338987 4.711888 2.456534 3.805622 35 H 2.166051 4.752768 6.950686 5.299395 6.522769 36 H 2.215617 2.877033 4.899715 3.694423 4.676471 37 H 1.091609 3.292052 5.806195 4.977667 5.910011 38 H 5.004702 3.359435 3.434442 1.085460 2.130624 39 H 6.835990 3.929891 2.189420 2.127091 1.082250 26 27 28 29 30 26 H 0.000000 27 H 4.544553 0.000000 28 H 3.500471 3.745241 0.000000 29 H 8.744002 8.834750 8.987746 0.000000 30 H 8.171692 8.847673 9.327996 2.391553 0.000000 31 H 8.100565 11.143172 9.107388 6.942049 6.859374 32 H 4.609287 6.181398 6.323040 4.652418 3.582950 33 H 4.476102 6.929505 6.029966 5.012999 4.367807 34 H 8.005405 8.688137 7.560460 3.155994 4.822690 35 H 5.883282 6.074012 6.158085 2.973762 3.372451 36 H 8.685801 9.991247 9.291141 2.604308 3.166807 37 H 6.871864 8.519895 8.180157 3.220105 2.207874 38 H 8.832953 9.975360 8.108808 5.125038 6.670776 39 H 9.829691 11.713766 9.251167 7.332130 8.532983 31 32 33 34 35 31 H 0.000000 32 H 6.251273 0.000000 33 H 4.629045 1.793796 0.000000 34 H 5.285168 5.194723 4.535245 0.000000 35 H 6.617392 2.522929 3.051024 3.373238 0.000000 36 H 4.586807 4.812187 4.329076 2.803655 3.992505 37 H 4.801000 2.650851 2.536808 3.967304 3.019706 38 H 4.772444 6.746729 5.632714 2.092621 5.258668 39 H 4.223582 8.338863 6.865156 4.465789 7.369206 36 37 38 39 36 H 0.000000 37 H 2.390399 0.000000 38 H 4.015933 5.442318 0.000000 39 H 5.590761 6.950280 2.487900 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.787482 0.234756 -0.983347 2 15 0 -4.951033 -0.931947 0.635082 3 8 0 -3.729194 0.104756 0.382790 4 8 0 -1.357002 0.300280 -0.278613 5 8 0 -2.834299 -1.241021 -1.601869 6 8 0 -6.126808 -0.005285 1.170318 7 8 0 -4.531486 -1.735639 1.962058 8 8 0 3.030121 3.110772 1.550120 9 8 0 1.327172 3.827276 -0.321435 10 8 0 1.292815 0.512446 0.875825 11 8 0 -3.159467 1.377442 -1.837819 12 8 0 -5.268967 -1.752707 -0.559559 13 8 0 3.002384 0.094243 -1.597282 14 8 0 5.569436 -3.576360 -0.674122 15 7 0 3.481907 -0.336983 0.616030 16 7 0 4.275945 -1.732730 -1.079660 17 6 0 -0.257810 0.999523 -0.915581 18 6 0 2.655415 0.788965 1.096877 19 6 0 0.640177 1.574085 0.160385 20 6 0 2.972549 2.172230 0.488877 21 6 0 1.750055 2.468991 -0.419296 22 6 0 3.544496 -0.607932 -0.754011 23 6 0 4.962553 -2.622821 -0.219833 24 6 0 4.110319 -1.163959 1.529291 25 6 0 4.832414 -2.250204 1.183366 26 1 0 -3.763576 -1.591324 -1.612574 27 1 0 -5.818281 0.757135 1.691346 28 1 0 -3.923978 -2.472733 1.771313 29 1 0 2.448282 3.845697 1.269995 30 1 0 1.814018 4.347339 -0.980691 31 1 0 4.316230 -1.945557 -2.071289 32 1 0 -0.653059 1.809340 -1.537127 33 1 0 0.297918 0.288378 -1.532072 34 1 0 2.856143 0.848569 2.170645 35 1 0 0.034235 2.156935 0.865367 36 1 0 3.915991 2.161425 -0.068465 37 1 0 1.968078 2.196203 -1.453541 38 1 0 3.984739 -0.868651 2.566232 39 1 0 5.317363 -2.869772 1.926486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949589 0.0845286 0.0748908 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2770.3070859673 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44976247 A.U. after 12 cycles Convg = 0.3554D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002403240 RMS 0.000573959 Step number 27 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00247 0.00261 0.00442 0.00531 Eigenvalues --- 0.01193 0.01369 0.02031 0.02411 0.02473 Eigenvalues --- 0.02593 0.02596 0.02669 0.02757 0.02790 Eigenvalues --- 0.02821 0.02906 0.03384 0.03655 0.04233 Eigenvalues --- 0.04554 0.04877 0.05244 0.05363 0.05425 Eigenvalues --- 0.05459 0.05518 0.05648 0.05746 0.05785 Eigenvalues --- 0.06057 0.06576 0.06684 0.07589 0.07892 Eigenvalues --- 0.08633 0.10792 0.11661 0.13476 0.13858 Eigenvalues --- 0.14553 0.14815 0.14977 0.15256 0.15642 Eigenvalues --- 0.15894 0.16000 0.16015 0.16027 0.16206 Eigenvalues --- 0.16336 0.16574 0.17179 0.17868 0.18220 Eigenvalues --- 0.19697 0.20167 0.21338 0.21520 0.21921 Eigenvalues --- 0.22152 0.22416 0.22512 0.22777 0.23698 Eigenvalues --- 0.24242 0.24658 0.25024 0.25599 0.26787 Eigenvalues --- 0.28096 0.28448 0.30413 0.33645 0.33934 Eigenvalues --- 0.34172 0.34297 0.34395 0.34778 0.37338 Eigenvalues --- 0.37372 0.38056 0.39625 0.41704 0.44866 Eigenvalues --- 0.48051 0.48565 0.49319 0.50471 0.51245 Eigenvalues --- 0.51725 0.52307 0.53336 0.55906 0.57337 Eigenvalues --- 0.61025 0.61207 0.63426 0.66441 0.77041 Eigenvalues --- 0.77258 0.81445 0.90855 0.92494 0.93758 Eigenvalues --- 0.95006 0.96878 0.98551 0.99978 1.00791 Eigenvalues --- 1.051601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.206 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.49747 0.21686 -1.26911 -0.27574 0.77395 DIIS coeff's: -0.00482 0.35883 -0.17937 -0.13291 -0.02377 DIIS coeff's: -0.04345 0.17399 0.02868 -0.29621 0.17560 Cosine: 0.580 > 0.500 Length: 2.832 GDIIS step was calculated using 15 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.07054998 RMS(Int)= 0.00114602 Iteration 2 RMS(Cart)= 0.00222783 RMS(Int)= 0.00007703 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00007703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007703 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14516 -0.00082 -0.00296 0.00218 -0.00079 3.14437 R2 3.01600 -0.00057 0.00091 0.00001 0.00093 3.01693 R3 3.02514 -0.00210 -0.00103 -0.00319 -0.00422 3.02093 R4 2.78645 -0.00128 -0.00123 0.00001 -0.00122 2.78523 R5 3.06537 -0.00015 -0.00368 -0.00145 -0.00513 3.06024 R6 3.00438 0.00150 0.00210 0.00088 0.00298 3.00736 R7 3.03700 -0.00052 0.00118 -0.00085 0.00033 3.03733 R8 2.80413 -0.00178 -0.00250 0.00033 -0.00216 2.80196 R9 2.74036 -0.00071 -0.00378 -0.00026 -0.00404 2.73632 R10 1.87681 -0.00240 -0.00403 0.00138 -0.00265 1.87416 R11 1.83988 -0.00161 -0.00212 -0.00014 -0.00226 1.83762 R12 1.84067 -0.00144 -0.00202 0.00014 -0.00189 1.83879 R13 2.67942 -0.00191 -0.00289 -0.00134 -0.00423 2.67519 R14 1.84877 -0.00057 -0.00034 -0.00082 -0.00116 1.84761 R15 2.69466 0.00168 0.00440 -0.00019 0.00422 2.69888 R16 1.83421 -0.00041 -0.00006 0.00008 0.00002 1.83423 R17 2.66043 0.00123 0.01003 -0.00026 0.00964 2.67007 R18 2.71547 -0.00187 -0.00610 -0.00113 -0.00724 2.70823 R19 2.31292 0.00015 0.00030 -0.00043 -0.00013 2.31279 R20 2.30200 0.00014 0.00086 -0.00012 0.00074 2.30274 R21 2.79147 -0.00133 -0.00788 -0.00068 -0.00855 2.78291 R22 2.64180 -0.00039 -0.00140 0.00146 0.00007 2.64186 R23 2.61359 -0.00053 -0.00132 0.00067 -0.00066 2.61293 R24 2.60908 -0.00132 -0.00179 0.00015 -0.00162 2.60746 R25 2.67447 -0.00060 -0.00167 0.00004 -0.00162 2.67285 R26 1.91809 -0.00059 -0.00123 0.00021 -0.00101 1.91708 R27 2.86230 0.00003 -0.00134 0.00093 -0.00041 2.86189 R28 2.06866 -0.00010 -0.00013 -0.00024 -0.00037 2.06829 R29 2.06545 0.00017 0.00115 0.00025 0.00140 2.06685 R30 2.91757 0.00037 0.00336 0.00127 0.00455 2.92211 R31 2.06735 0.00007 0.00008 0.00019 0.00027 2.06762 R32 2.90841 0.00006 -0.00512 0.00174 -0.00327 2.90514 R33 2.07344 0.00036 0.00180 0.00032 0.00212 2.07555 R34 2.93202 -0.00038 -0.00244 -0.00001 -0.00235 2.92967 R35 2.07081 0.00042 -0.00024 0.00057 0.00033 2.07114 R36 2.06284 -0.00064 -0.00171 0.00022 -0.00149 2.06135 R37 2.75456 -0.00154 -0.00339 0.00010 -0.00330 2.75126 R38 2.55009 0.00004 0.00042 -0.00017 0.00024 2.55033 R39 2.05122 -0.00060 -0.00147 0.00020 -0.00127 2.04995 R40 2.04516 -0.00045 -0.00113 0.00022 -0.00091 2.04424 A1 1.71924 -0.00014 0.00300 -0.00161 0.00137 1.72061 A2 1.80143 0.00132 0.00169 0.00233 0.00395 1.80538 A3 1.97518 -0.00049 -0.00355 -0.00081 -0.00430 1.97088 A4 1.80767 -0.00030 -0.00390 0.00285 -0.00099 1.80668 A5 2.03776 0.00017 0.00021 -0.00153 -0.00121 2.03654 A6 2.07503 -0.00039 0.00261 -0.00086 0.00176 2.07679 A7 1.80998 -0.00001 0.00264 0.00415 0.00673 1.81671 A8 1.82491 -0.00118 -0.00844 -0.00346 -0.01197 1.81294 A9 1.97107 0.00135 0.00522 0.00108 0.00635 1.97742 A10 1.77886 0.00090 0.00219 0.00244 0.00472 1.78359 A11 2.02080 -0.00107 -0.00743 -0.00244 -0.00990 2.01090 A12 2.03094 -0.00006 0.00521 -0.00128 0.00392 2.03486 A13 2.21902 0.00013 0.00856 0.00080 0.00936 2.22838 A14 2.10044 -0.00105 0.00046 -0.00169 -0.00124 2.09920 A15 1.93552 0.00042 0.00359 0.00638 0.00997 1.94548 A16 1.98475 -0.00034 0.00137 -0.00206 -0.00069 1.98406 A17 1.96012 -0.00059 -0.00074 -0.00219 -0.00293 1.95719 A18 1.83256 0.00138 0.00530 0.00025 0.00554 1.83811 A19 1.89127 0.00004 -0.00383 0.00103 -0.00280 1.88847 A20 1.95266 -0.00015 -0.00667 0.00011 -0.00691 1.94575 A21 2.08494 -0.00084 -0.00322 -0.00023 -0.00338 2.08156 A22 2.08867 0.00080 0.00236 0.00017 0.00262 2.09129 A23 2.10702 0.00002 0.00091 -0.00032 0.00070 2.10773 A24 2.24732 -0.00017 -0.00084 0.00004 -0.00078 2.24655 A25 2.00675 0.00026 0.00136 0.00008 0.00139 2.00815 A26 2.02908 -0.00009 -0.00049 -0.00011 -0.00064 2.02844 A27 1.89681 0.00054 0.00452 -0.00026 0.00426 1.90107 A28 1.90967 -0.00011 -0.00006 0.00101 0.00094 1.91061 A29 1.89591 -0.00009 0.00072 -0.00035 0.00037 1.89629 A30 1.91429 -0.00022 0.00013 -0.00090 -0.00078 1.91351 A31 1.92415 -0.00039 -0.00540 0.00025 -0.00515 1.91900 A32 1.92266 0.00027 0.00018 0.00026 0.00044 1.92311 A33 1.91846 0.00016 -0.00841 0.00128 -0.00707 1.91139 A34 1.88910 -0.00037 -0.00250 0.00022 -0.00249 1.88661 A35 1.92027 0.00003 0.00350 -0.00177 0.00184 1.92211 A36 2.02617 -0.00001 0.00437 -0.00005 0.00428 2.03045 A37 1.83213 0.00004 0.00459 0.00078 0.00536 1.83749 A38 1.87551 0.00017 -0.00100 -0.00065 -0.00152 1.87399 A39 1.92058 -0.00044 -0.00439 0.00111 -0.00332 1.91726 A40 1.86459 0.00066 -0.00211 -0.00044 -0.00259 1.86200 A41 1.90010 0.00022 0.01099 -0.00058 0.01043 1.91053 A42 1.96119 -0.00025 -0.00132 -0.00005 -0.00122 1.95997 A43 1.90765 0.00032 0.00222 0.00110 0.00339 1.91104 A44 1.90856 -0.00050 -0.00514 -0.00120 -0.00646 1.90210 A45 1.88246 -0.00033 0.00120 0.00079 0.00208 1.88454 A46 1.92142 0.00015 -0.00075 -0.00058 -0.00122 1.92020 A47 1.93076 0.00010 0.00151 -0.00247 -0.00092 1.92985 A48 1.81319 0.00003 -0.00180 -0.00006 -0.00202 1.81117 A49 1.94798 0.00012 0.00144 -0.00018 0.00122 1.94920 A50 1.96333 -0.00008 -0.00185 0.00260 0.00088 1.96421 A51 1.89037 0.00030 -0.00037 0.00268 0.00224 1.89260 A52 1.95593 -0.00014 -0.00216 0.00047 -0.00173 1.95421 A53 1.94152 -0.00009 0.00174 -0.00033 0.00134 1.94286 A54 1.80958 -0.00022 -0.00512 -0.00041 -0.00536 1.80422 A55 1.93433 0.00030 0.00725 -0.00265 0.00485 1.93918 A56 1.92773 -0.00013 -0.00183 0.00022 -0.00156 1.92617 A57 2.14622 0.00008 0.00062 -0.00016 0.00051 2.14673 A58 2.14067 -0.00023 -0.00062 0.00024 -0.00032 2.14035 A59 1.99628 0.00014 -0.00026 -0.00007 -0.00020 1.99608 A60 2.10299 -0.00024 -0.00031 -0.00027 -0.00059 2.10240 A61 2.21877 -0.00012 -0.00110 0.00015 -0.00096 2.21782 A62 1.96141 0.00037 0.00141 0.00012 0.00155 1.96296 A63 2.15937 -0.00040 -0.00136 -0.00006 -0.00143 2.15794 A64 1.99936 0.00002 0.00013 -0.00023 -0.00010 1.99926 A65 2.12444 0.00037 0.00125 0.00029 0.00154 2.12598 A66 2.09475 0.00003 -0.00011 0.00028 0.00017 2.09492 A67 2.06536 0.00009 0.00138 -0.00033 0.00106 2.06642 A68 2.12302 -0.00012 -0.00125 0.00003 -0.00121 2.12181 D1 -2.33122 -0.00007 0.02534 -0.02103 0.00433 -2.32689 D2 -0.47783 -0.00013 0.02259 -0.01798 0.00457 -0.47326 D3 1.78785 0.00004 0.02477 -0.01785 0.00693 1.79478 D4 -2.64986 0.00121 0.00873 0.01317 0.02199 -2.62786 D5 1.78511 -0.00007 0.00713 0.01055 0.01765 1.80277 D6 -0.53114 0.00060 0.00682 0.01035 0.01710 -0.51404 D7 0.80610 0.00006 -0.00045 -0.02796 -0.02845 0.77765 D8 2.59151 0.00022 0.00195 -0.02815 -0.02609 2.56541 D9 -1.39720 -0.00014 0.00103 -0.02827 -0.02731 -1.42451 D10 -2.28318 0.00112 0.02936 0.03929 0.06843 -2.21475 D11 2.14227 0.00054 0.02853 0.03636 0.06503 2.20730 D12 -0.08217 0.00060 0.02484 0.03982 0.06473 -0.01744 D13 -0.56506 0.00074 0.00547 0.00880 0.01410 -0.55095 D14 1.32719 -0.00024 -0.00235 0.00714 0.00486 1.33204 D15 -2.73414 -0.00030 0.00126 0.00583 0.00720 -2.72694 D16 -1.44536 -0.00032 -0.01358 0.02256 0.00905 -1.43631 D17 2.95710 -0.00025 -0.01433 0.01831 0.00389 2.96099 D18 0.74179 0.00047 -0.00995 0.02036 0.01044 0.75223 D19 2.59593 0.00028 0.02381 -0.00340 0.02043 2.61636 D20 0.50604 0.00028 0.02099 -0.00274 0.01825 0.52428 D21 -1.59350 0.00008 0.02037 -0.00345 0.01692 -1.57658 D22 -2.25946 0.00005 0.01162 -0.00053 0.01111 -2.24835 D23 -0.29200 -0.00002 0.00971 -0.00047 0.00922 -0.28278 D24 1.88879 0.00006 0.00811 0.00070 0.00882 1.89761 D25 -2.74219 0.00023 0.03708 -0.00130 0.03563 -2.70656 D26 1.55544 0.00040 0.04419 -0.00265 0.04172 1.59716 D27 -0.61225 0.00075 0.04710 -0.00303 0.04404 -0.56820 D28 -2.22112 0.00003 -0.04344 -0.00792 -0.05148 -2.27260 D29 0.00818 -0.00013 -0.04558 -0.00694 -0.05271 -0.04453 D30 2.05280 -0.00012 -0.04625 -0.00858 -0.05495 1.99785 D31 2.38202 0.00006 0.05423 0.00672 0.06079 2.44281 D32 0.24840 0.00022 0.05974 0.00640 0.06581 0.31421 D33 -1.81086 0.00033 0.06123 0.00837 0.06939 -1.74146 D34 1.17426 -0.00032 0.00564 -0.00361 0.00191 1.17618 D35 -0.97662 0.00006 0.01266 -0.00491 0.00786 -0.96876 D36 -3.04440 -0.00017 0.00816 -0.00462 0.00350 -3.04090 D37 -1.89128 -0.00008 0.00081 0.00207 0.00279 -1.88849 D38 2.24102 0.00029 0.00784 0.00076 0.00874 2.24976 D39 0.17324 0.00006 0.00333 0.00105 0.00438 0.17762 D40 0.07467 0.00016 -0.00565 0.00155 -0.00401 0.07066 D41 -3.07220 -0.00012 -0.01098 0.00482 -0.00606 -3.07826 D42 3.13940 -0.00004 -0.00063 -0.00417 -0.00481 3.13459 D43 -0.00747 -0.00032 -0.00597 -0.00090 -0.00686 -0.01434 D44 3.08628 -0.00014 0.00438 -0.00453 -0.00004 3.08624 D45 -0.06172 -0.00010 0.00756 -0.00455 0.00312 -0.05860 D46 0.02171 0.00014 -0.00014 0.00121 0.00104 0.02275 D47 -3.12629 0.00018 0.00304 0.00120 0.00419 -3.12210 D48 3.12922 0.00003 0.00534 0.00360 0.00898 3.13820 D49 -0.00711 0.00031 0.01064 0.00034 0.01101 0.00391 D50 -0.01991 0.00009 0.00141 0.00388 0.00532 -0.01460 D51 3.12694 0.00037 0.00672 0.00062 0.00736 3.13430 D52 -3.13845 -0.00001 -0.00689 0.00230 -0.00459 3.14014 D53 0.00781 -0.00010 -0.00809 -0.00001 -0.00809 -0.00027 D54 0.01076 -0.00007 -0.00294 0.00202 -0.00090 0.00986 D55 -3.12615 -0.00015 -0.00414 -0.00029 -0.00440 -3.13055 D56 1.17827 -0.00007 0.00427 0.01320 0.01745 1.19572 D57 -3.02953 0.00031 -0.00220 0.01336 0.01120 -3.01833 D58 -0.90745 -0.00027 -0.00798 0.01257 0.00457 -0.90288 D59 -3.01789 -0.00000 0.00700 0.01374 0.02071 -2.99718 D60 -0.94251 0.00037 0.00053 0.01389 0.01446 -0.92805 D61 1.17957 -0.00020 -0.00526 0.01310 0.00783 1.18740 D62 -0.89783 -0.00006 0.00384 0.01364 0.01746 -0.88038 D63 1.17754 0.00031 -0.00263 0.01379 0.01121 1.18875 D64 -2.98356 -0.00026 -0.00841 0.01300 0.00457 -2.97898 D65 1.78353 0.00004 0.01258 0.00406 0.01668 1.80021 D66 -0.25560 -0.00000 0.01360 0.00440 0.01814 -0.23746 D67 -2.37535 0.00002 0.01618 0.00141 0.01768 -2.35766 D68 -2.33352 -0.00005 0.00250 0.00589 0.00835 -2.32517 D69 1.91054 -0.00009 0.00352 0.00623 0.00981 1.92035 D70 -0.20922 -0.00008 0.00610 0.00324 0.00936 -0.19986 D71 -0.28969 0.00011 0.01032 0.00639 0.01667 -0.27302 D72 -2.32882 0.00007 0.01134 0.00673 0.01813 -2.31068 D73 1.83462 0.00009 0.01392 0.00374 0.01768 1.85230 D74 -2.47344 -0.00014 -0.04288 -0.00481 -0.04765 -2.52109 D75 -0.39304 -0.00028 -0.04814 -0.00324 -0.05136 -0.44441 D76 1.67541 -0.00042 -0.04944 -0.00450 -0.05390 1.62150 D77 1.70183 0.00012 -0.03526 -0.00586 -0.04114 1.66069 D78 -2.50096 -0.00002 -0.04052 -0.00428 -0.04485 -2.54581 D79 -0.43251 -0.00016 -0.04183 -0.00554 -0.04739 -0.47991 D80 -0.41974 0.00022 -0.03375 -0.00638 -0.04014 -0.45988 D81 1.66066 0.00008 -0.03901 -0.00480 -0.04385 1.61680 D82 -2.55408 -0.00006 -0.04031 -0.00606 -0.04639 -2.60047 D83 0.40810 0.00048 0.01556 0.00171 0.01725 0.42535 D84 -1.62674 0.00032 0.01993 -0.00144 0.01849 -1.60824 D85 2.58345 0.00016 0.01475 0.00179 0.01656 2.60001 D86 2.41982 0.00017 0.01561 0.00234 0.01805 2.43787 D87 0.38498 0.00001 0.01999 -0.00081 0.01930 0.40428 D88 -1.68802 -0.00014 0.01480 0.00241 0.01736 -1.67065 D89 -1.75390 0.00029 0.01522 0.00348 0.01872 -1.73518 D90 2.49445 0.00013 0.01959 0.00033 0.01996 2.51441 D91 0.42145 -0.00002 0.01441 0.00355 0.01803 0.43948 D92 -3.13045 -0.00020 -0.00053 -0.00226 -0.00277 -3.13323 D93 -0.00003 -0.00011 0.00267 -0.00376 -0.00108 -0.00110 D94 0.00609 -0.00011 0.00077 0.00024 0.00101 0.00710 D95 3.13651 -0.00002 0.00396 -0.00127 0.00270 3.13922 D96 -0.02067 0.00009 0.00289 -0.00085 0.00206 -0.01861 D97 3.13247 -0.00000 -0.00042 0.00071 0.00029 3.13276 D98 3.12778 0.00005 -0.00052 -0.00083 -0.00131 3.12647 D99 -0.00227 -0.00004 -0.00382 0.00073 -0.00308 -0.00535 Item Value Threshold Converged? Maximum Force 0.002403 0.002500 YES RMS Force 0.000574 0.001667 YES Maximum Displacement 0.349757 0.010000 NO RMS Displacement 0.069957 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.947040 0.000000 3 O 1.663931 1.619411 0.000000 4 O 1.596491 3.908307 2.471927 0.000000 5 O 1.598605 3.108869 2.561394 2.509425 0.000000 6 O 3.962488 1.591428 2.531782 5.002621 4.457685 7 O 3.967802 1.607285 2.540491 4.398396 4.048489 8 O 6.940175 8.944264 7.447623 5.497499 7.934476 9 O 5.479048 7.898454 6.283770 4.412368 6.663555 10 O 4.499961 6.433071 5.089195 2.905982 5.112218 11 O 1.473882 3.831075 2.617519 2.614301 2.647981 12 O 3.223243 1.482734 2.592362 4.415767 2.698198 13 O 5.929686 8.440922 7.121699 4.658431 6.109948 14 O 9.308269 11.086640 10.189552 8.048215 8.918799 15 N 6.552615 8.519699 7.290386 5.017113 6.819733 16 N 7.451799 9.566722 8.469818 6.148423 7.291394 17 C 2.641290 5.303399 3.805837 1.447997 3.487695 18 C 5.871789 7.830095 6.481966 4.288247 6.462768 19 C 3.860159 6.143121 4.618073 2.410932 4.806562 20 C 6.257534 8.505326 7.010574 4.783950 7.064514 21 C 5.087458 7.578047 6.012347 3.789135 6.016488 22 C 6.488432 8.726926 7.497159 5.098306 6.579257 23 C 8.398046 10.228203 9.244515 7.053315 8.164415 24 C 7.520839 9.166510 8.078498 5.985800 7.672847 25 C 8.371772 9.977998 8.995681 6.914017 8.301629 26 H 2.167861 2.636496 2.618569 3.333903 0.991764 27 H 4.047683 2.172843 2.553980 4.913465 4.850732 28 H 4.052756 2.170006 2.912805 4.301298 3.849099 29 H 6.701651 8.754800 7.209203 5.384042 7.838090 30 H 6.125336 8.676593 7.058676 5.152713 7.256291 31 H 7.655009 9.887392 8.810602 6.486102 7.380158 32 H 2.711972 5.533135 3.991138 2.085928 3.770043 33 H 3.124909 5.813971 4.460482 2.075042 3.488094 34 H 6.483819 8.134771 6.852339 4.893515 7.129209 35 H 3.901177 5.863008 4.319161 2.591650 5.091808 36 H 7.055092 9.429978 7.940560 5.616366 7.748021 37 H 5.178865 7.883987 6.347073 4.013724 5.925445 38 H 7.741878 9.159492 8.096456 6.179005 8.018502 39 H 9.213935 10.610837 9.719054 7.763515 9.102298 6 7 8 9 10 6 O 0.000000 7 O 2.489257 0.000000 8 O 9.659254 8.914296 0.000000 9 O 8.480257 8.332342 2.629607 0.000000 10 O 7.506009 6.366838 3.210275 3.536829 0.000000 11 O 4.402615 5.100260 7.238389 5.306197 5.291335 12 O 2.596487 2.629678 9.796908 8.623637 7.066675 13 O 9.652836 8.677965 4.348114 4.286393 3.023888 14 O 12.540219 10.828249 7.483044 8.541257 6.104164 15 N 9.722739 8.335894 3.597300 4.787118 2.356959 16 N 10.934998 9.517632 5.639569 6.339594 4.204343 17 C 6.301629 5.839402 4.602439 3.272951 2.412767 18 C 8.871060 7.688257 2.397151 3.613711 1.412938 19 C 7.041973 6.384858 3.141622 2.406649 1.433134 20 C 9.394959 8.573665 1.415652 2.469766 2.396801 21 C 8.406905 7.904989 2.431094 1.428186 2.383773 22 C 9.999744 8.743997 4.395746 4.979664 2.986437 23 C 11.630045 9.974739 6.296827 7.406099 4.937175 24 C 10.404737 8.759492 4.410639 6.013444 3.337606 25 C 11.310486 9.547094 5.667523 7.180585 4.492010 26 H 3.951333 3.722591 8.820193 7.529311 6.000635 27 H 0.972427 2.826372 9.148801 7.994048 7.254880 28 H 3.365540 0.973044 8.819974 8.392257 6.071331 29 H 9.346570 8.851225 0.977710 1.949929 3.557911 30 H 9.247414 9.197424 3.103031 0.970632 4.295914 31 H 11.278786 9.962956 6.337082 6.731467 4.876229 32 H 6.339197 6.302482 4.945111 3.036113 3.352838 33 H 6.969543 6.336324 4.995554 3.858147 2.597327 34 H 9.107019 7.804637 2.351844 4.173942 2.063381 35 H 6.565531 6.051004 3.158403 2.428492 2.075884 36 H 10.371204 9.534166 2.072600 3.080813 3.238940 37 H 8.795385 8.338574 3.313002 2.088615 2.923164 38 H 10.311874 8.615113 4.224065 6.127630 3.462644 39 H 11.943666 10.042721 6.415846 8.118653 5.352541 11 12 13 14 15 11 O 0.000000 12 O 4.034167 0.000000 13 O 6.386602 8.641927 0.000000 14 O 10.200466 11.109331 4.571514 0.000000 15 N 7.330198 8.972495 2.305644 4.061894 0.000000 16 N 8.192172 9.676471 2.285396 2.287541 2.334533 17 C 3.059523 5.726927 3.546609 7.495760 4.306887 18 C 6.553761 8.473593 2.797584 5.532821 1.472653 19 C 4.308142 6.808851 3.330656 7.196980 3.463925 20 C 6.606082 9.175601 2.935830 6.411639 2.565211 21 C 5.221871 8.185073 2.936605 7.158245 3.459575 22 C 7.153607 8.975559 1.223877 3.592491 1.398013 23 C 9.280129 10.366971 3.620446 1.218557 2.846377 24 C 8.442466 9.638043 3.547851 3.577096 1.382704 25 C 9.337150 10.302544 4.070433 2.396548 2.408477 26 H 3.054108 1.848229 7.092571 9.733134 7.739953 27 H 4.386562 3.407424 9.552671 12.601229 9.540371 28 H 5.349754 2.789673 8.266720 10.094180 7.864313 29 H 6.825847 9.642176 4.750374 8.279538 4.356534 30 H 5.799831 9.322124 4.441183 8.769736 5.231006 31 H 8.304801 9.864143 2.472023 2.484340 3.240548 32 H 2.556733 5.932304 4.129656 8.357531 5.174356 33 H 3.611904 6.004719 2.829748 6.698232 3.962625 34 H 7.236393 8.906516 3.841650 5.920287 2.053079 35 H 4.291182 6.735490 4.400754 8.118584 4.248162 36 H 7.346066 10.005284 2.711956 6.001179 2.632102 37 H 5.217259 8.307561 2.342138 6.844299 3.599477 38 H 8.700001 9.774083 4.384230 4.508969 2.082069 39 H 10.248872 10.955410 5.152187 2.705009 3.389566 16 17 18 19 20 16 N 0.000000 17 C 5.386750 0.000000 18 C 3.697872 3.563848 0.000000 19 C 5.095099 1.514448 2.352324 0.000000 20 C 4.399666 3.720269 1.546317 2.422691 0.000000 21 C 4.950294 2.534498 2.436391 1.537332 1.550316 22 C 1.379807 4.213438 2.477097 3.771440 3.093696 23 C 1.414413 6.467468 4.317124 6.052739 5.237517 24 C 2.675493 5.493387 2.471004 4.627806 3.680876 25 C 2.386270 6.447023 3.735832 5.771676 4.851485 26 H 8.200023 4.418951 7.372773 5.703997 8.003952 27 H 10.923059 6.136957 8.571315 6.718725 9.009206 28 H 8.914015 5.725006 7.367274 6.273708 8.380596 29 H 6.318115 4.461674 3.069021 3.082067 1.921244 30 H 6.550864 3.898359 4.219391 3.214641 2.886072 31 H 1.014474 5.668221 4.496240 5.591965 5.023004 32 H 6.174872 1.094492 4.357921 2.146037 4.164792 33 H 4.600548 1.093729 3.596248 2.149455 3.869060 34 H 4.386324 4.379416 1.094137 3.053635 2.144418 35 H 6.087080 2.147109 2.937706 1.098336 2.928236 36 H 4.031098 4.438136 2.201025 3.335245 1.095998 37 H 4.567490 2.596742 2.981337 2.181981 2.184075 38 H 3.757595 5.814740 2.583046 4.777757 3.828666 39 H 3.377321 7.403239 4.596711 6.689690 5.748524 21 22 23 24 25 21 C 0.000000 22 C 3.581888 0.000000 23 C 6.026130 2.519096 0.000000 24 C 4.753211 2.417398 2.430567 0.000000 25 C 5.863078 2.846617 1.455906 1.349574 0.000000 26 H 6.951637 7.531811 9.017996 8.532226 9.136425 27 H 8.042447 9.904662 11.629092 10.240479 11.231274 28 H 7.805048 8.245593 9.296282 8.204695 8.896137 29 H 2.287657 5.010037 7.094607 5.284976 6.546400 30 H 1.961591 5.247191 7.684385 6.491886 7.581674 31 H 5.371233 2.029470 2.073088 3.689837 3.307400 32 H 2.721569 4.982674 7.347370 6.431145 7.395350 33 H 2.845222 3.562787 5.752577 5.163741 5.941037 34 H 3.241100 3.337358 4.712598 2.460984 3.810170 35 H 2.160602 4.763086 6.947806 5.271853 6.503201 36 H 2.215264 2.869652 4.900302 3.708053 4.687362 37 H 1.090820 3.287348 5.801280 4.973310 5.905797 38 H 5.005959 3.358836 3.432883 1.084789 2.131071 39 H 6.838272 3.928352 2.188129 2.126089 1.081768 26 27 28 29 30 26 H 0.000000 27 H 4.513067 0.000000 28 H 3.592091 3.750241 0.000000 29 H 8.700035 8.785971 8.855485 0.000000 30 H 8.134918 8.777827 9.253068 2.440171 0.000000 31 H 8.280538 11.320086 9.354815 6.935858 6.841831 32 H 4.632024 6.131235 6.321816 4.602753 3.520854 33 H 4.476916 6.923952 6.079301 5.000106 4.327147 34 H 7.983947 8.747282 7.497710 3.147983 4.840073 35 H 5.888076 6.114891 6.079255 2.910907 3.374912 36 H 8.716081 10.019907 9.291941 2.608245 3.175610 37 H 6.891596 8.522334 8.186698 3.226697 2.198037 38 H 8.837293 10.081008 8.103524 5.127444 6.694117 39 H 9.890685 11.869964 9.355251 7.332967 8.547182 31 32 33 34 35 31 H 0.000000 32 H 6.358668 0.000000 33 H 4.759576 1.794520 0.000000 34 H 5.284095 5.177074 4.548198 0.000000 35 H 6.642938 2.528461 3.051407 3.312419 0.000000 36 H 4.571852 4.823770 4.373007 2.812005 3.965077 37 H 4.797839 2.669194 2.542629 3.954139 3.026281 38 H 4.771405 6.756702 5.673085 2.099370 5.213430 39 H 4.221228 8.380487 6.935516 4.470925 7.342062 36 37 38 39 36 H 0.000000 37 H 2.391515 0.000000 38 H 4.035842 5.437108 0.000000 39 H 5.604538 6.945794 2.487728 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.812882 0.203757 -0.996614 2 15 0 -4.982234 -0.939962 0.637665 3 8 0 -3.759359 0.086558 0.366879 4 8 0 -1.383121 0.269163 -0.289302 5 8 0 -2.859461 -1.272065 -1.609246 6 8 0 -6.192154 0.002364 1.062822 7 8 0 -4.594118 -1.643048 2.029930 8 8 0 2.943667 3.095012 1.585790 9 8 0 1.265389 3.798164 -0.312576 10 8 0 1.296700 0.447846 0.820363 11 8 0 -3.180057 1.345021 -1.853951 12 8 0 -5.255745 -1.841336 -0.507418 13 8 0 3.085904 0.136462 -1.597423 14 8 0 5.731865 -3.473558 -0.667161 15 7 0 3.515081 -0.323016 0.620838 16 7 0 4.402222 -1.657740 -1.076672 17 6 0 -0.290313 0.982630 -0.916542 18 6 0 2.645735 0.768244 1.092109 19 6 0 0.623277 1.527687 0.161335 20 6 0 2.932068 2.172687 0.511894 21 6 0 1.715755 2.446324 -0.409618 22 6 0 3.625214 -0.564800 -0.751698 23 6 0 5.082966 -2.547427 -0.213186 24 6 0 4.137621 -1.150671 1.536972 25 6 0 4.899147 -2.209806 1.191053 26 1 0 -3.780886 -1.638849 -1.602744 27 1 0 -5.914107 0.806412 1.533791 28 1 0 -3.966495 -2.376538 1.907881 29 1 0 2.338301 3.813641 1.315565 30 1 0 1.723436 4.319766 -0.990994 31 1 0 4.483841 -1.846797 -2.070027 32 1 0 -0.688961 1.808997 -1.513291 33 1 0 0.260458 0.286797 -1.555846 34 1 0 2.809808 0.821480 2.172563 35 1 0 0.030067 2.090851 0.894337 36 1 0 3.884352 2.200489 -0.029949 37 1 0 1.953253 2.180502 -1.440550 38 1 0 3.969977 -0.881436 2.574360 39 1 0 5.377675 -2.830842 1.936403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3006217 0.0828641 0.0739826 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2765.9547075263 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45013175 A.U. after 12 cycles Convg = 0.7543D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001639570 RMS 0.000322997 Step number 28 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+01 RLast= 2.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00198 0.00262 0.00407 0.00533 Eigenvalues --- 0.01137 0.01387 0.01950 0.02297 0.02465 Eigenvalues --- 0.02524 0.02596 0.02620 0.02673 0.02792 Eigenvalues --- 0.02824 0.02845 0.03407 0.03720 0.04201 Eigenvalues --- 0.04579 0.04631 0.05239 0.05357 0.05377 Eigenvalues --- 0.05436 0.05534 0.05667 0.05792 0.05980 Eigenvalues --- 0.06126 0.06557 0.06815 0.07583 0.07798 Eigenvalues --- 0.08678 0.10706 0.11604 0.13478 0.13859 Eigenvalues --- 0.14600 0.14776 0.14978 0.15244 0.15659 Eigenvalues --- 0.15890 0.15972 0.16001 0.16017 0.16187 Eigenvalues --- 0.16387 0.16640 0.17323 0.17846 0.18317 Eigenvalues --- 0.19420 0.19734 0.21265 0.21455 0.22014 Eigenvalues --- 0.22171 0.22434 0.22544 0.22705 0.23649 Eigenvalues --- 0.24231 0.24644 0.25025 0.25424 0.26325 Eigenvalues --- 0.28059 0.28334 0.30520 0.33622 0.33850 Eigenvalues --- 0.34003 0.34297 0.34329 0.34659 0.36120 Eigenvalues --- 0.37370 0.37799 0.39257 0.41737 0.43749 Eigenvalues --- 0.45149 0.48542 0.49293 0.50279 0.51298 Eigenvalues --- 0.51667 0.52110 0.53196 0.54463 0.56904 Eigenvalues --- 0.61028 0.61179 0.62771 0.65870 0.75975 Eigenvalues --- 0.77093 0.78124 0.91268 0.92473 0.93798 Eigenvalues --- 0.95242 0.97026 0.98102 0.99409 1.00007 Eigenvalues --- 1.027671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.393 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99522 0.97792 -0.78100 -0.75206 0.20941 DIIS coeff's: 0.35050 Cosine: 0.634 > 0.500 Length: 1.085 GDIIS step was calculated using 6 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.10242542 RMS(Int)= 0.00292733 Iteration 2 RMS(Cart)= 0.00542389 RMS(Int)= 0.00011008 Iteration 3 RMS(Cart)= 0.00001830 RMS(Int)= 0.00010957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010957 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14437 -0.00072 0.00241 0.00313 0.00555 3.14992 R2 3.01693 -0.00061 0.00124 0.00007 0.00131 3.01824 R3 3.02093 -0.00164 -0.00274 -0.00529 -0.00804 3.01289 R4 2.78523 -0.00034 -0.00035 -0.00023 -0.00058 2.78465 R5 3.06024 0.00114 -0.00567 -0.00283 -0.00851 3.05174 R6 3.00736 0.00070 0.00077 0.00078 0.00156 3.00892 R7 3.03733 -0.00077 0.00061 -0.00148 -0.00087 3.03646 R8 2.80196 -0.00062 -0.00035 0.00041 0.00005 2.80201 R9 2.73632 0.00020 -0.00262 -0.00058 -0.00320 2.73312 R10 1.87416 -0.00150 0.00019 0.00098 0.00117 1.87534 R11 1.83762 -0.00041 -0.00127 -0.00032 -0.00159 1.83603 R12 1.83879 -0.00047 -0.00118 -0.00023 -0.00141 1.83738 R13 2.67519 -0.00068 -0.00058 -0.00213 -0.00270 2.67249 R14 1.84761 -0.00017 -0.00006 -0.00089 -0.00095 1.84665 R15 2.69888 0.00032 0.00270 -0.00059 0.00211 2.70099 R16 1.83423 -0.00071 0.00050 -0.00044 0.00006 1.83429 R17 2.67007 0.00007 0.00649 0.00031 0.00672 2.67679 R18 2.70823 -0.00086 -0.00298 -0.00241 -0.00548 2.70275 R19 2.31279 -0.00027 0.00067 -0.00074 -0.00007 2.31273 R20 2.30274 -0.00008 0.00066 -0.00006 0.00059 2.30333 R21 2.78291 -0.00045 -0.00481 -0.00221 -0.00702 2.77589 R22 2.64186 0.00037 -0.00175 0.00154 -0.00021 2.64165 R23 2.61293 -0.00010 -0.00093 0.00034 -0.00061 2.61232 R24 2.60746 -0.00054 -0.00100 -0.00023 -0.00121 2.60624 R25 2.67285 -0.00011 -0.00097 -0.00030 -0.00126 2.67160 R26 1.91708 -0.00015 -0.00085 0.00005 -0.00080 1.91628 R27 2.86189 -0.00003 -0.00082 0.00039 -0.00044 2.86146 R28 2.06829 -0.00004 -0.00026 -0.00017 -0.00043 2.06786 R29 2.06685 -0.00004 0.00101 -0.00004 0.00097 2.06782 R30 2.92211 -0.00001 0.00131 0.00134 0.00270 2.92481 R31 2.06762 0.00008 -0.00014 0.00054 0.00040 2.06802 R32 2.90514 0.00034 -0.00401 0.00090 -0.00313 2.90201 R33 2.07555 0.00008 0.00102 0.00051 0.00153 2.07708 R34 2.92967 0.00003 -0.00120 -0.00020 -0.00127 2.92840 R35 2.07114 0.00027 -0.00085 0.00062 -0.00023 2.07091 R36 2.06135 -0.00027 -0.00093 0.00033 -0.00060 2.06075 R37 2.75126 -0.00047 -0.00195 -0.00043 -0.00238 2.74888 R38 2.55033 -0.00003 0.00042 -0.00021 0.00020 2.55052 R39 2.04995 -0.00016 -0.00100 -0.00000 -0.00100 2.04895 R40 2.04424 -0.00011 -0.00083 0.00008 -0.00075 2.04350 A1 1.72061 0.00012 0.00053 -0.00180 -0.00126 1.71935 A2 1.80538 0.00025 -0.00281 0.00337 0.00054 1.80592 A3 1.97088 -0.00015 -0.00293 -0.00137 -0.00428 1.96660 A4 1.80668 -0.00029 0.00060 0.00280 0.00341 1.81009 A5 2.03654 0.00009 -0.00124 -0.00223 -0.00343 2.03312 A6 2.07679 0.00001 0.00493 -0.00034 0.00461 2.08139 A7 1.81671 -0.00077 0.00794 0.00359 0.01153 1.82824 A8 1.81294 0.00069 -0.00528 -0.00072 -0.00602 1.80692 A9 1.97742 0.00028 -0.00013 0.00090 0.00082 1.97823 A10 1.78359 -0.00016 -0.00026 -0.00171 -0.00190 1.78168 A11 2.01090 0.00005 -0.00610 -0.00283 -0.00896 2.00195 A12 2.03486 -0.00014 0.00426 0.00101 0.00527 2.04012 A13 2.22838 -0.00098 0.00461 0.00506 0.00967 2.23805 A14 2.09920 -0.00062 0.00086 -0.00012 0.00074 2.09994 A15 1.94548 0.00016 0.00516 0.00519 0.01035 1.95583 A16 1.98406 -0.00020 0.00147 -0.00156 -0.00009 1.98397 A17 1.95719 -0.00025 0.00121 -0.00092 0.00029 1.95747 A18 1.83811 0.00036 -0.00125 0.00264 0.00139 1.83950 A19 1.88847 0.00064 -0.00351 0.00238 -0.00113 1.88734 A20 1.94575 0.00019 -0.00433 -0.00096 -0.00626 1.93949 A21 2.08156 -0.00018 -0.00218 -0.00061 -0.00266 2.07890 A22 2.09129 0.00022 0.00165 0.00024 0.00202 2.09332 A23 2.10773 -0.00005 0.00082 -0.00014 0.00083 2.10856 A24 2.24655 -0.00000 -0.00082 0.00012 -0.00067 2.24588 A25 2.00815 0.00006 0.00080 0.00020 0.00097 2.00912 A26 2.02844 -0.00006 0.00001 -0.00031 -0.00032 2.02812 A27 1.90107 -0.00012 0.00322 -0.00054 0.00267 1.90374 A28 1.91061 0.00003 0.00120 0.00050 0.00169 1.91231 A29 1.89629 0.00012 -0.00029 0.00015 -0.00014 1.89615 A30 1.91351 0.00002 -0.00000 -0.00036 -0.00037 1.91313 A31 1.91900 -0.00012 -0.00399 -0.00043 -0.00442 1.91458 A32 1.92311 0.00007 -0.00005 0.00067 0.00061 1.92372 A33 1.91139 0.00016 -0.00791 0.00123 -0.00653 1.90487 A34 1.88661 -0.00007 -0.00086 -0.00055 -0.00182 1.88479 A35 1.92211 -0.00001 0.00340 -0.00019 0.00336 1.92547 A36 2.03045 -0.00021 0.00274 -0.00069 0.00224 2.03269 A37 1.83749 0.00001 0.00423 0.00034 0.00450 1.84200 A38 1.87399 0.00012 -0.00110 -0.00014 -0.00124 1.87275 A39 1.91726 0.00003 -0.00256 -0.00018 -0.00262 1.91463 A40 1.86200 0.00004 -0.00081 -0.00142 -0.00270 1.85931 A41 1.91053 0.00009 0.00563 0.00251 0.00829 1.91883 A42 1.95997 0.00002 -0.00128 0.00062 -0.00041 1.95955 A43 1.91104 -0.00006 0.00138 0.00077 0.00208 1.91312 A44 1.90210 -0.00012 -0.00223 -0.00229 -0.00449 1.89761 A45 1.88454 -0.00020 0.00428 -0.00285 0.00142 1.88596 A46 1.92020 0.00019 -0.00235 0.00174 -0.00058 1.91962 A47 1.92985 0.00000 -0.00090 0.00032 -0.00064 1.92921 A48 1.81117 -0.00006 -0.00066 -0.00035 -0.00120 1.80997 A49 1.94920 -0.00004 0.00057 -0.00065 0.00004 1.94924 A50 1.96421 0.00008 -0.00072 0.00159 0.00097 1.96518 A51 1.89260 0.00004 -0.00573 0.00196 -0.00354 1.88906 A52 1.95421 -0.00003 0.00012 0.00061 0.00072 1.95492 A53 1.94286 0.00011 0.00173 0.00061 0.00233 1.94519 A54 1.80422 -0.00010 -0.00158 -0.00188 -0.00385 1.80037 A55 1.93918 0.00004 0.00460 -0.00076 0.00390 1.94308 A56 1.92617 -0.00006 0.00055 -0.00067 0.00002 1.92619 A57 2.14673 0.00010 0.00003 0.00037 0.00040 2.14713 A58 2.14035 -0.00008 -0.00011 -0.00006 -0.00017 2.14017 A59 1.99608 -0.00002 0.00002 -0.00032 -0.00024 1.99584 A60 2.10240 -0.00011 -0.00025 -0.00008 -0.00035 2.10206 A61 2.21782 -0.00002 -0.00070 -0.00017 -0.00089 2.21693 A62 1.96296 0.00014 0.00094 0.00026 0.00123 1.96420 A63 2.15794 -0.00012 -0.00101 -0.00025 -0.00126 2.15668 A64 1.99926 -0.00004 0.00078 -0.00068 0.00009 1.99936 A65 2.12598 0.00016 0.00025 0.00093 0.00117 2.12715 A66 2.09492 0.00006 -0.00021 0.00028 0.00009 2.09501 A67 2.06642 -0.00003 0.00112 -0.00029 0.00083 2.06724 A68 2.12181 -0.00003 -0.00091 0.00001 -0.00091 2.12090 D1 -2.32689 -0.00057 -0.02273 -0.02736 -0.05009 -2.37698 D2 -0.47326 -0.00078 -0.02257 -0.02417 -0.04674 -0.52000 D3 1.79478 -0.00068 -0.02035 -0.02298 -0.04332 1.75146 D4 -2.62786 0.00068 0.02753 0.02132 0.04889 -2.57897 D5 1.80277 0.00044 0.03026 0.01767 0.04792 1.85069 D6 -0.51404 0.00062 0.02389 0.01736 0.04122 -0.47282 D7 0.77765 -0.00041 -0.03967 -0.04880 -0.08848 0.68918 D8 2.56541 -0.00029 -0.03979 -0.04888 -0.08864 2.47677 D9 -1.42451 -0.00043 -0.03679 -0.04962 -0.08644 -1.51095 D10 -2.21475 0.00036 0.07966 0.06855 0.14809 -2.06666 D11 2.20730 0.00055 0.07886 0.06945 0.14839 2.35569 D12 -0.01744 0.00005 0.07744 0.06812 0.14561 0.12818 D13 -0.55095 -0.00023 0.01945 0.01240 0.03176 -0.51920 D14 1.33204 0.00023 0.01600 0.01216 0.02818 1.36023 D15 -2.72694 -0.00004 0.01740 0.01036 0.02782 -2.69912 D16 -1.43631 -0.00054 0.05005 0.02987 0.07993 -1.35638 D17 2.96099 0.00012 0.04324 0.02680 0.07001 3.03100 D18 0.75223 0.00028 0.04855 0.03114 0.07969 0.83192 D19 2.61636 0.00019 -0.00271 -0.00118 -0.00388 2.61248 D20 0.52428 0.00022 -0.00534 -0.00072 -0.00606 0.51822 D21 -1.57658 0.00005 -0.00582 -0.00193 -0.00774 -1.58433 D22 -2.24835 -0.00050 0.05058 -0.02885 0.02185 -2.22650 D23 -0.28278 -0.00058 0.05092 -0.02989 0.02090 -0.26188 D24 1.89761 -0.00033 0.04767 -0.02639 0.02128 1.91888 D25 -2.70656 0.00002 -0.03651 -0.00707 -0.04370 -2.75026 D26 1.59716 0.00014 -0.03127 -0.00628 -0.03740 1.55976 D27 -0.56820 0.00017 -0.03338 -0.00631 -0.03972 -0.60792 D28 -2.27260 0.00014 -0.02700 -0.01525 -0.04218 -2.31479 D29 -0.04453 -0.00007 -0.02963 -0.01566 -0.04507 -0.08960 D30 1.99785 0.00004 -0.02954 -0.01625 -0.04576 1.95209 D31 2.44281 0.00012 0.03008 0.01779 0.04780 2.49061 D32 0.31421 0.00005 0.03364 0.01801 0.05145 0.36566 D33 -1.74146 0.00012 0.03378 0.02020 0.05393 -1.68754 D34 1.17618 -0.00023 0.00732 -0.00622 0.00095 1.17713 D35 -0.96876 -0.00010 0.01292 -0.00598 0.00706 -0.96170 D36 -3.04090 -0.00015 0.00973 -0.00564 0.00408 -3.03682 D37 -1.88849 0.00003 -0.00317 0.00132 -0.00197 -1.89046 D38 2.24976 0.00015 0.00242 0.00156 0.00414 2.25389 D39 0.17762 0.00010 -0.00076 0.00190 0.00116 0.17877 D40 0.07066 0.00023 -0.00965 0.00436 -0.00524 0.06542 D41 -3.07826 -0.00000 -0.00980 0.00293 -0.00678 -3.08505 D42 3.13459 -0.00001 0.00103 -0.00324 -0.00224 3.13235 D43 -0.01434 -0.00025 0.00088 -0.00467 -0.00378 -0.01812 D44 3.08624 -0.00012 0.00719 -0.00441 0.00288 3.08912 D45 -0.05860 -0.00015 0.00973 -0.00468 0.00514 -0.05346 D46 0.02275 0.00014 -0.00320 0.00327 0.00006 0.02281 D47 -3.12210 0.00011 -0.00066 0.00301 0.00232 -3.11977 D48 3.13820 -0.00006 0.00263 0.00249 0.00514 -3.13985 D49 0.00391 0.00017 0.00276 0.00390 0.00667 0.01058 D50 -0.01460 -0.00001 0.00039 0.00272 0.00312 -0.01148 D51 3.13430 0.00022 0.00052 0.00414 0.00465 3.13895 D52 3.14014 -0.00003 -0.00536 0.00209 -0.00327 3.13687 D53 -0.00027 0.00002 -0.00383 -0.00128 -0.00513 -0.00540 D54 0.00986 -0.00008 -0.00310 0.00185 -0.00124 0.00862 D55 -3.13055 -0.00003 -0.00156 -0.00152 -0.00309 -3.13364 D56 1.19572 0.00001 -0.00041 0.01452 0.01426 1.20998 D57 -3.01833 0.00009 -0.00397 0.01301 0.00889 -3.00944 D58 -0.90288 -0.00008 -0.00666 0.01105 0.00437 -0.89851 D59 -2.99718 -0.00002 0.00298 0.01459 0.01773 -2.97946 D60 -0.92805 0.00006 -0.00058 0.01308 0.01236 -0.91569 D61 1.18740 -0.00011 -0.00327 0.01112 0.00784 1.19524 D62 -0.88038 0.00001 0.00035 0.01492 0.01544 -0.86494 D63 1.18875 0.00009 -0.00321 0.01342 0.01007 1.19882 D64 -2.97898 -0.00008 -0.00589 0.01146 0.00555 -2.97344 D65 1.80021 0.00013 0.01261 0.00727 0.01985 1.82006 D66 -0.23746 0.00002 0.01371 0.00671 0.02048 -0.21698 D67 -2.35766 -0.00002 0.01468 0.00535 0.02003 -2.33763 D68 -2.32517 0.00013 0.00339 0.00796 0.01133 -2.31385 D69 1.92035 0.00003 0.00449 0.00740 0.01195 1.93230 D70 -0.19986 -0.00002 0.00545 0.00605 0.01151 -0.18835 D71 -0.27302 0.00011 0.00965 0.00787 0.01754 -0.25548 D72 -2.31068 0.00001 0.01075 0.00731 0.01816 -2.29252 D73 1.85230 -0.00004 0.01171 0.00595 0.01772 1.87002 D74 -2.52109 0.00006 -0.02027 -0.01331 -0.03360 -2.55469 D75 -0.44441 -0.00001 -0.02363 -0.01268 -0.03634 -0.48074 D76 1.62150 -0.00013 -0.02171 -0.01490 -0.03664 1.58486 D77 1.66069 -0.00002 -0.01581 -0.01254 -0.02839 1.63230 D78 -2.54581 -0.00009 -0.01918 -0.01190 -0.03112 -2.57694 D79 -0.47991 -0.00020 -0.01725 -0.01413 -0.03142 -0.51133 D80 -0.45988 0.00012 -0.01524 -0.01233 -0.02765 -0.48753 D81 1.61680 0.00005 -0.01861 -0.01170 -0.03038 1.58642 D82 -2.60047 -0.00006 -0.01668 -0.01392 -0.03068 -2.63115 D83 0.42535 0.00008 -0.00537 0.00757 0.00219 0.42754 D84 -1.60824 0.00011 0.00219 0.00606 0.00820 -1.60005 D85 2.60001 0.00015 -0.00259 0.00832 0.00577 2.60578 D86 2.43787 -0.00010 -0.00181 0.00488 0.00295 2.44082 D87 0.40428 -0.00007 0.00575 0.00337 0.00895 0.41323 D88 -1.67065 -0.00003 0.00097 0.00562 0.00653 -1.66413 D89 -1.73518 -0.00013 -0.00192 0.00473 0.00276 -1.73242 D90 2.51441 -0.00010 0.00564 0.00321 0.00876 2.52317 D91 0.43948 -0.00006 0.00086 0.00547 0.00634 0.44581 D92 -3.13323 -0.00009 0.00296 -0.00429 -0.00133 -3.13456 D93 -0.00110 -0.00003 0.00467 -0.00472 -0.00004 -0.00114 D94 0.00710 -0.00014 0.00131 -0.00064 0.00067 0.00776 D95 3.13922 -0.00009 0.00302 -0.00107 0.00196 3.14118 D96 -0.01861 0.00007 0.00193 -0.00039 0.00158 -0.01703 D97 3.13276 0.00001 0.00016 0.00006 0.00023 3.13300 D98 3.12647 0.00010 -0.00079 -0.00010 -0.00085 3.12562 D99 -0.00535 0.00004 -0.00256 0.00035 -0.00219 -0.00754 Item Value Threshold Converged? Maximum Force 0.001640 0.002500 YES RMS Force 0.000323 0.001667 YES Maximum Displacement 0.614142 0.010000 NO RMS Displacement 0.102511 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.952617 0.000000 3 O 1.666866 1.614910 0.000000 4 O 1.597184 3.927035 2.473362 0.000000 5 O 1.594352 3.134761 2.560982 2.509997 0.000000 6 O 3.913757 1.592253 2.540196 5.006609 4.414742 7 O 4.022529 1.606823 2.530591 4.483615 4.177044 8 O 6.916539 8.891260 7.386391 5.482340 7.937100 9 O 5.447257 7.825201 6.213602 4.391295 6.659514 10 O 4.505941 6.472325 5.098679 2.911718 5.124473 11 O 1.473574 3.812973 2.616082 2.611883 2.647578 12 O 3.238906 1.482762 2.589250 4.409217 2.706067 13 O 6.018529 8.569893 7.201806 4.731572 6.249905 14 O 9.414181 11.293272 10.307984 8.125045 9.084397 15 N 6.598898 8.608188 7.330088 5.055355 6.901317 16 N 7.554649 9.744525 8.575999 6.227893 7.452660 17 C 2.641014 5.310046 3.792567 1.446303 3.513442 18 C 5.884001 7.860672 6.480446 4.299655 6.498676 19 C 3.860555 6.138257 4.598246 2.411674 4.821886 20 C 6.257379 8.498691 6.983172 4.786196 7.096256 21 C 5.082594 7.560039 5.980606 3.786633 6.041222 22 C 6.570144 8.861293 7.575015 5.164823 6.709945 23 C 8.489433 10.405401 9.343579 7.121385 8.309615 24 C 7.561079 9.259251 8.115827 6.016758 7.745595 25 C 8.433412 10.112517 9.061378 6.960015 8.403627 26 H 2.171478 2.623495 2.592339 3.316927 0.992385 27 H 3.975842 2.172915 2.558649 4.915636 4.795096 28 H 4.109139 2.169234 2.864077 4.355340 4.020021 29 H 6.652002 8.656709 7.113086 5.345860 7.814190 30 H 6.121637 8.626303 7.011723 5.153168 7.286092 31 H 7.780084 10.094015 8.940367 6.581009 7.573184 32 H 2.711739 5.514862 3.964461 2.085497 3.802176 33 H 3.128377 5.852278 4.464749 2.073860 3.530483 34 H 6.470119 8.130423 6.819604 4.881750 7.135235 35 H 3.902741 5.830534 4.286460 2.593786 5.096036 36 H 7.066410 9.440964 7.925111 5.627413 7.800324 37 H 5.189457 7.892205 6.335379 4.021143 5.973201 38 H 7.754691 9.211508 8.101622 6.187400 8.054320 39 H 9.268729 10.742663 9.779477 7.802838 9.194050 6 7 8 9 10 6 O 0.000000 7 O 2.487622 0.000000 8 O 9.610187 8.881797 0.000000 9 O 8.365908 8.269878 2.629644 0.000000 10 O 7.564513 6.489090 3.223432 3.540344 0.000000 11 O 4.288184 5.100816 7.206738 5.265064 5.287611 12 O 2.589824 2.633561 9.741904 8.582249 7.056101 13 O 9.736172 8.913530 4.337369 4.293024 3.012152 14 O 12.735803 11.197165 7.470434 8.545026 6.094908 15 N 9.814731 8.530570 3.592071 4.791418 2.351330 16 N 11.085983 9.835170 5.626429 6.344108 4.195208 17 C 6.266610 5.910600 4.591650 3.252350 2.408015 18 C 8.914649 7.793883 2.398436 3.615955 1.416495 19 C 7.029443 6.425716 3.129696 2.403102 1.430234 20 C 9.376773 8.617810 1.414220 2.470703 2.399215 21 C 8.356858 7.930313 2.428893 1.429303 2.377756 22 C 10.108967 8.997297 4.385451 4.985072 2.976397 23 C 11.800250 10.301967 6.285094 7.409280 4.927780 24 C 10.521511 8.968309 4.406974 6.016491 3.333906 25 C 11.463335 9.819090 5.661230 7.183929 4.486178 26 H 3.884101 3.781441 8.793540 7.517179 5.984174 27 H 0.971587 2.837697 9.100227 7.849691 7.331751 28 H 3.367997 0.972299 8.726743 8.300445 6.134111 29 H 9.242229 8.754847 0.977207 1.949532 3.558458 30 H 9.138895 9.155995 3.077782 0.970664 4.293505 31 H 11.441821 10.313415 6.321750 6.736826 4.867432 32 H 6.251919 6.325018 4.922320 3.002757 3.346953 33 H 6.952395 6.472380 4.998168 3.841072 2.582395 34 H 9.138063 7.862295 2.350387 4.167437 2.068991 35 H 6.547043 6.023106 3.120691 2.425987 2.079896 36 H 10.357133 9.607081 2.070817 3.081063 3.235537 37 H 8.750417 8.406534 3.311833 2.090963 2.902276 38 H 10.409082 8.766490 4.225576 6.129213 3.461438 39 H 12.108046 10.314907 6.410526 8.121133 5.347450 11 12 13 14 15 11 O 0.000000 12 O 4.076591 0.000000 13 O 6.448565 8.760975 0.000000 14 O 10.277039 11.266729 4.570256 0.000000 15 N 7.357042 9.017711 2.305766 4.060107 0.000000 16 N 8.265184 9.820987 2.284686 2.286991 2.333720 17 C 3.045267 5.735466 3.618253 7.560698 4.343803 18 C 6.553461 8.467969 2.792397 5.527528 1.468939 19 C 4.304218 6.794015 3.357141 7.212095 3.469694 20 C 6.592495 9.162771 2.927238 6.406222 2.565088 21 C 5.205007 8.177003 2.944135 7.163065 3.463886 22 C 7.208888 9.081189 1.223843 3.591215 1.397903 23 C 9.343931 10.494259 3.618930 1.218872 2.844250 24 C 8.465146 9.670532 3.547985 3.576234 1.382383 25 C 9.377085 10.373306 4.069615 2.395148 2.407471 26 H 3.094901 1.833912 7.227584 9.886869 7.793398 27 H 4.216174 3.397560 9.616083 12.796115 9.640984 28 H 5.369948 2.819067 8.501428 10.464980 8.021106 29 H 6.772412 9.557981 4.745142 8.270279 4.349699 30 H 5.787756 9.316369 4.443773 8.764636 5.224798 31 H 8.397356 10.049651 2.471925 2.483029 3.239835 32 H 2.541812 5.949519 4.198920 8.422161 5.205013 33 H 3.589760 6.036589 2.918274 6.782045 4.015536 34 H 7.214784 8.858682 3.838490 5.921162 2.053450 35 H 4.302662 6.700329 4.419800 8.117960 4.234333 36 H 7.339144 10.015122 2.693004 5.993345 2.633101 37 H 5.211324 8.331988 2.348770 6.850791 3.603503 38 H 8.701382 9.758831 4.383723 4.507925 2.081426 39 H 10.283878 11.013544 5.150972 2.703688 3.388070 16 17 18 19 20 16 N 0.000000 17 C 5.456594 0.000000 18 C 3.692533 3.575368 0.000000 19 C 5.115246 1.514217 2.347828 0.000000 20 C 4.392426 3.725003 1.547745 2.417184 0.000000 21 C 4.956028 2.532579 2.435834 1.535678 1.549641 22 C 1.379165 4.275574 2.471839 3.790371 3.087684 23 C 1.413747 6.526294 4.311526 6.065215 5.232503 24 C 2.675681 5.523329 2.468927 4.627322 3.683004 25 C 2.385649 6.488491 3.732805 5.775904 4.851457 26 H 8.350592 4.437919 7.377559 5.699865 8.013794 27 H 11.065591 6.082158 8.627149 6.702575 8.985260 28 H 9.232269 5.782117 7.416914 6.268767 8.380641 29 H 6.309407 4.431983 3.062796 3.057772 1.920609 30 H 6.547529 3.901159 4.209539 3.218485 2.869142 31 H 1.014053 5.750353 4.490939 5.618609 5.013653 32 H 6.242405 1.094266 4.362423 2.145393 4.160551 33 H 4.690181 1.094241 3.617462 2.146428 3.884751 34 H 4.385917 4.371427 1.094349 3.032708 2.144883 35 H 6.094124 2.149031 2.914353 1.099146 2.903894 36 H 4.017808 4.451950 2.202232 3.332953 1.095879 37 H 4.574009 2.606554 2.977129 2.183066 2.183255 38 H 3.757211 5.826578 2.582718 4.767525 3.834272 39 H 3.376463 7.439084 4.593924 6.690188 5.749365 21 22 23 24 25 21 C 0.000000 22 C 3.588137 0.000000 23 C 6.030199 2.517512 0.000000 24 C 4.756237 2.417593 2.429614 0.000000 25 C 5.866762 2.845833 1.454646 1.349679 0.000000 26 H 6.965553 7.647726 9.145355 8.569194 9.207393 27 H 7.973190 10.006447 11.801869 10.377892 11.401398 28 H 7.800309 8.487931 9.615125 8.365251 9.134632 29 H 2.283094 5.003163 7.085207 5.277450 6.538643 30 H 1.961843 5.245081 7.678255 6.483203 7.573777 31 H 5.378122 2.029174 2.071956 3.689635 3.306012 32 H 2.714147 5.040237 7.404002 6.455598 7.432771 33 H 2.844892 3.643373 5.830852 5.211752 6.001627 34 H 3.233540 3.335996 4.713047 2.464381 3.813600 35 H 2.156428 4.768748 6.943355 5.247822 6.485708 36 H 2.215258 2.857824 4.893741 3.714753 4.690173 37 H 1.090501 3.293481 5.806775 4.977204 5.910743 38 H 5.006850 3.358401 3.431728 1.084258 2.131400 39 H 6.841014 3.927169 2.187196 2.125321 1.081371 26 27 28 29 30 26 H 0.000000 27 H 4.435783 0.000000 28 H 3.695547 3.749624 0.000000 29 H 8.649909 8.673372 8.703781 0.000000 30 H 8.164088 8.628001 9.192667 2.422815 0.000000 31 H 8.473653 11.464498 9.721201 6.927086 6.840939 32 H 4.671424 6.002753 6.344114 4.561798 3.519341 33 H 4.517937 6.885627 6.221455 4.984879 4.331643 34 H 7.949244 8.802919 7.479828 3.133054 4.820207 35 H 5.866898 6.099468 5.984622 2.860666 3.378388 36 H 8.751645 9.992953 9.332690 2.614585 3.155678 37 H 6.939161 8.448206 8.243582 3.228062 2.209535 38 H 8.828535 10.210707 8.184904 5.120576 6.683086 39 H 9.946789 12.059251 9.586054 7.324854 8.537708 31 32 33 34 35 31 H 0.000000 32 H 6.441255 0.000000 33 H 4.861000 1.795137 0.000000 34 H 5.283083 5.161053 4.555740 0.000000 35 H 6.660249 2.533052 3.050902 3.262732 0.000000 36 H 4.553089 4.829001 4.400303 2.818804 3.944718 37 H 4.805534 2.680446 2.549376 3.947036 3.030319 38 H 4.770655 6.762767 5.702936 2.104671 5.175659 39 H 4.219542 8.412533 6.990855 4.474835 7.318803 36 37 38 39 36 H 0.000000 37 H 2.392822 0.000000 38 H 4.049152 5.438898 0.000000 39 H 5.609796 6.950152 2.487593 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.823065 0.117127 -1.016077 2 15 0 -5.032080 -0.910983 0.651613 3 8 0 -3.763088 0.043831 0.358487 4 8 0 -1.388269 0.186478 -0.317830 5 8 0 -2.891463 -1.367826 -1.592441 6 8 0 -6.249941 0.090277 0.874239 7 8 0 -4.761858 -1.448473 2.141567 8 8 0 2.851095 3.092901 1.589145 9 8 0 1.175617 3.751568 -0.327612 10 8 0 1.307972 0.386049 0.763169 11 8 0 -3.183405 1.246588 -1.891230 12 8 0 -5.254028 -1.932571 -0.399901 13 8 0 3.167208 0.166384 -1.596502 14 8 0 5.921165 -3.348456 -0.622410 15 7 0 3.554105 -0.296323 0.628979 16 7 0 4.538745 -1.578466 -1.054125 17 6 0 -0.309250 0.923119 -0.938209 18 6 0 2.637213 0.758830 1.080360 19 6 0 0.604688 1.464747 0.140778 20 6 0 2.884500 2.177062 0.512045 21 6 0 1.671703 2.414509 -0.422904 22 6 0 3.710265 -0.521006 -0.741883 23 6 0 5.225072 -2.451440 -0.179166 24 6 0 4.180824 -1.108541 1.555536 25 6 0 4.989806 -2.135872 1.221213 26 1 0 -3.797845 -1.761566 -1.501501 27 1 0 -5.986280 0.949070 1.244291 28 1 0 -4.096362 -2.157074 2.160674 29 1 0 2.211000 3.782027 1.323971 30 1 0 1.649582 4.296632 -0.976034 31 1 0 4.658304 -1.753295 -2.045813 32 1 0 -0.719930 1.752437 -1.522152 33 1 0 0.249959 0.243309 -1.588213 34 1 0 2.767296 0.815805 2.165455 35 1 0 0.010359 2.006568 0.889993 36 1 0 3.842382 2.240087 -0.016577 37 1 0 1.928870 2.156868 -1.450853 38 1 0 3.973136 -0.856281 2.589386 39 1 0 5.469789 -2.745674 1.974288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3094135 0.0808722 0.0729389 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2761.6315928656 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45037601 A.U. after 12 cycles Convg = 0.8458D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004027621 RMS 0.000460784 Step number 29 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 3.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00130 0.00184 0.00264 0.00380 0.00532 Eigenvalues --- 0.01135 0.01393 0.01845 0.02195 0.02470 Eigenvalues --- 0.02501 0.02597 0.02623 0.02673 0.02792 Eigenvalues --- 0.02829 0.02842 0.03408 0.03772 0.04206 Eigenvalues --- 0.04556 0.04643 0.05237 0.05363 0.05386 Eigenvalues --- 0.05432 0.05543 0.05669 0.05813 0.05988 Eigenvalues --- 0.06116 0.06557 0.06808 0.07583 0.07829 Eigenvalues --- 0.08711 0.10678 0.11612 0.13445 0.13867 Eigenvalues --- 0.14575 0.14822 0.15032 0.15232 0.15661 Eigenvalues --- 0.15900 0.15966 0.16001 0.16018 0.16169 Eigenvalues --- 0.16434 0.16653 0.17288 0.17830 0.18349 Eigenvalues --- 0.19428 0.19665 0.21207 0.21435 0.21993 Eigenvalues --- 0.22171 0.22437 0.22590 0.22745 0.23663 Eigenvalues --- 0.24257 0.24652 0.25024 0.25404 0.26404 Eigenvalues --- 0.28056 0.28420 0.30692 0.33622 0.33814 Eigenvalues --- 0.34052 0.34302 0.34331 0.34701 0.35995 Eigenvalues --- 0.37418 0.38539 0.41372 0.41954 0.45121 Eigenvalues --- 0.46028 0.48546 0.49302 0.50290 0.51292 Eigenvalues --- 0.51775 0.52164 0.53251 0.55252 0.57114 Eigenvalues --- 0.61034 0.61195 0.62885 0.65837 0.75730 Eigenvalues --- 0.77094 0.78395 0.91923 0.92605 0.93867 Eigenvalues --- 0.95366 0.97055 0.98092 0.99264 0.99997 Eigenvalues --- 1.029311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.935 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.30381 -0.30381 Cosine: 0.935 > 0.500 Length: 1.069 GDIIS step was calculated using 2 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.08378878 RMS(Int)= 0.00186916 Iteration 2 RMS(Cart)= 0.00328155 RMS(Int)= 0.00007716 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00007710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007710 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14992 -0.00125 0.00168 0.00043 0.00212 3.15204 R2 3.01824 -0.00073 0.00040 0.00031 0.00071 3.01895 R3 3.01289 -0.00056 -0.00244 -0.00253 -0.00498 3.00791 R4 2.78465 0.00019 -0.00018 -0.00024 -0.00042 2.78423 R5 3.05174 0.00232 -0.00258 -0.00001 -0.00260 3.04914 R6 3.00892 0.00055 0.00047 0.00290 0.00338 3.01230 R7 3.03646 -0.00093 -0.00027 -0.00000 -0.00027 3.03619 R8 2.80201 -0.00007 0.00002 -0.00086 -0.00084 2.80117 R9 2.73312 0.00097 -0.00097 0.00063 -0.00035 2.73277 R10 1.87534 -0.00091 0.00036 -0.00191 -0.00155 1.87379 R11 1.83603 0.00034 -0.00048 -0.00037 -0.00085 1.83518 R12 1.83738 0.00029 -0.00043 -0.00035 -0.00078 1.83660 R13 2.67249 0.00049 -0.00082 -0.00103 -0.00185 2.67064 R14 1.84665 0.00021 -0.00029 -0.00086 -0.00115 1.84551 R15 2.70099 -0.00035 0.00064 0.00005 0.00069 2.70168 R16 1.83429 -0.00052 0.00002 -0.00094 -0.00092 1.83337 R17 2.67679 -0.00069 0.00204 0.00330 0.00535 2.68214 R18 2.70275 -0.00011 -0.00167 -0.00373 -0.00546 2.69729 R19 2.31273 -0.00056 -0.00002 -0.00055 -0.00057 2.31216 R20 2.30333 -0.00028 0.00018 0.00013 0.00031 2.30364 R21 2.77589 0.00048 -0.00213 -0.00330 -0.00543 2.77046 R22 2.64165 0.00105 -0.00006 0.00185 0.00179 2.64345 R23 2.61232 0.00027 -0.00018 0.00025 0.00007 2.61239 R24 2.60624 0.00007 -0.00037 -0.00062 -0.00099 2.60525 R25 2.67160 0.00027 -0.00038 -0.00003 -0.00042 2.67118 R26 1.91628 0.00019 -0.00024 -0.00006 -0.00030 1.91598 R27 2.86146 0.00014 -0.00013 0.00005 -0.00008 2.86137 R28 2.06786 -0.00000 -0.00013 -0.00040 -0.00053 2.06733 R29 2.06782 -0.00023 0.00029 0.00000 0.00030 2.06811 R30 2.92481 0.00015 0.00082 0.00165 0.00256 2.92737 R31 2.06802 0.00004 0.00012 0.00028 0.00040 2.06842 R32 2.90201 0.00084 -0.00095 0.00018 -0.00085 2.90116 R33 2.07708 -0.00011 0.00046 0.00062 0.00109 2.07817 R34 2.92840 0.00060 -0.00039 -0.00032 -0.00065 2.92775 R35 2.07091 0.00025 -0.00007 0.00058 0.00051 2.07142 R36 2.06075 -0.00001 -0.00018 -0.00041 -0.00059 2.06016 R37 2.74888 0.00034 -0.00072 -0.00099 -0.00171 2.74717 R38 2.55052 -0.00009 0.00006 -0.00005 0.00001 2.55054 R39 2.04895 0.00019 -0.00030 -0.00010 -0.00040 2.04855 R40 2.04350 0.00016 -0.00023 0.00003 -0.00020 2.04330 A1 1.71935 0.00033 -0.00038 0.00223 0.00185 1.72120 A2 1.80592 -0.00084 0.00016 -0.00363 -0.00346 1.80246 A3 1.96660 0.00041 -0.00130 0.00021 -0.00109 1.96551 A4 1.81009 0.00035 0.00104 0.00182 0.00285 1.81295 A5 2.03312 0.00006 -0.00104 0.00019 -0.00086 2.03226 A6 2.08139 -0.00030 0.00140 -0.00065 0.00074 2.08214 A7 1.82824 -0.00040 0.00350 0.00206 0.00557 1.83381 A8 1.80692 0.00086 -0.00183 -0.00200 -0.00382 1.80310 A9 1.97823 -0.00092 0.00025 -0.00281 -0.00255 1.97568 A10 1.78168 -0.00020 -0.00058 0.00204 0.00147 1.78315 A11 2.00195 0.00084 -0.00272 -0.00094 -0.00366 1.99829 A12 2.04012 -0.00013 0.00160 0.00200 0.00360 2.04372 A13 2.23805 -0.00403 0.00294 -0.01335 -0.01041 2.22764 A14 2.09994 -0.00027 0.00022 -0.00212 -0.00189 2.09805 A15 1.95583 -0.00019 0.00314 0.00424 0.00738 1.96321 A16 1.98397 -0.00016 -0.00003 -0.00111 -0.00113 1.98284 A17 1.95747 0.00000 0.00009 -0.00146 -0.00138 1.95609 A18 1.83950 0.00024 0.00042 0.00186 0.00228 1.84178 A19 1.88734 0.00067 -0.00034 0.00117 0.00083 1.88817 A20 1.93949 0.00055 -0.00190 -0.00312 -0.00567 1.93382 A21 2.07890 0.00021 -0.00081 -0.00039 -0.00122 2.07767 A22 2.09332 -0.00007 0.00062 -0.00028 0.00031 2.09363 A23 2.10856 -0.00016 0.00025 -0.00025 -0.00002 2.10854 A24 2.24588 0.00013 -0.00020 0.00037 0.00015 2.24603 A25 2.00912 -0.00007 0.00030 0.00025 0.00055 2.00967 A26 2.02812 -0.00005 -0.00010 -0.00061 -0.00070 2.02742 A27 1.90374 -0.00032 0.00081 0.00077 0.00158 1.90533 A28 1.91231 0.00001 0.00051 0.00022 0.00073 1.91304 A29 1.89615 0.00012 -0.00004 0.00007 0.00003 1.89618 A30 1.91313 0.00020 -0.00011 0.00119 0.00107 1.91420 A31 1.91458 0.00005 -0.00134 -0.00252 -0.00386 1.91072 A32 1.92372 -0.00007 0.00019 0.00026 0.00045 1.92417 A33 1.90487 0.00035 -0.00198 -0.00075 -0.00264 1.90222 A34 1.88479 0.00007 -0.00055 -0.00195 -0.00274 1.88205 A35 1.92547 -0.00016 0.00102 0.00022 0.00130 1.92677 A36 2.03269 -0.00041 0.00068 0.00087 0.00167 2.03436 A37 1.84200 -0.00002 0.00137 0.00156 0.00289 1.84488 A38 1.87275 0.00015 -0.00038 0.00017 -0.00022 1.87253 A39 1.91463 0.00033 -0.00080 0.00132 0.00064 1.91527 A40 1.85931 -0.00034 -0.00082 -0.00397 -0.00516 1.85415 A41 1.91883 -0.00006 0.00252 0.00349 0.00610 1.92492 A42 1.95955 0.00022 -0.00013 0.00161 0.00168 1.96123 A43 1.91312 -0.00024 0.00063 0.00008 0.00062 1.91374 A44 1.89761 0.00009 -0.00136 -0.00255 -0.00387 1.89374 A45 1.88596 -0.00003 0.00043 -0.00285 -0.00245 1.88351 A46 1.91962 0.00024 -0.00018 -0.00088 -0.00102 1.91861 A47 1.92921 -0.00006 -0.00019 0.00357 0.00334 1.93255 A48 1.80997 -0.00013 -0.00037 -0.00170 -0.00222 1.80775 A49 1.94924 -0.00017 0.00001 0.00022 0.00034 1.94958 A50 1.96518 0.00014 0.00029 0.00111 0.00145 1.96662 A51 1.88906 0.00019 -0.00108 0.00176 0.00086 1.88992 A52 1.95492 0.00002 0.00022 0.00026 0.00054 1.95547 A53 1.94519 -0.00002 0.00071 0.00201 0.00265 1.94784 A54 1.80037 -0.00011 -0.00117 -0.00383 -0.00533 1.79504 A55 1.94308 -0.00018 0.00118 -0.00048 0.00072 1.94379 A56 1.92619 0.00009 0.00001 -0.00012 0.00000 1.92619 A57 2.14713 0.00008 0.00012 0.00040 0.00052 2.14766 A58 2.14017 0.00005 -0.00005 0.00011 0.00005 2.14023 A59 1.99584 -0.00013 -0.00007 -0.00056 -0.00064 1.99520 A60 2.10206 -0.00003 -0.00011 -0.00028 -0.00038 2.10168 A61 2.21693 0.00007 -0.00027 0.00006 -0.00021 2.21672 A62 1.96420 -0.00003 0.00037 0.00023 0.00059 1.96479 A63 2.15668 0.00011 -0.00038 -0.00013 -0.00051 2.15617 A64 1.99936 -0.00011 0.00003 -0.00061 -0.00058 1.99877 A65 2.12715 0.00000 0.00036 0.00074 0.00110 2.12825 A66 2.09501 0.00009 0.00003 0.00024 0.00026 2.09527 A67 2.06724 -0.00013 0.00025 0.00006 0.00032 2.06756 A68 2.12090 0.00004 -0.00028 -0.00029 -0.00057 2.12033 D1 -2.37698 -0.00029 -0.01522 -0.02208 -0.03729 -2.41427 D2 -0.52000 -0.00001 -0.01420 -0.02033 -0.03454 -0.55454 D3 1.75146 -0.00075 -0.01316 -0.02374 -0.03690 1.71456 D4 -2.57897 0.00013 0.01485 0.03746 0.05231 -2.52666 D5 1.85069 0.00084 0.01456 0.04021 0.05476 1.90545 D6 -0.47282 0.00088 0.01252 0.03930 0.05182 -0.42099 D7 0.68918 -0.00039 -0.02688 -0.02487 -0.05175 0.63743 D8 2.47677 -0.00018 -0.02693 -0.02303 -0.04997 2.42680 D9 -1.51095 -0.00001 -0.02626 -0.02155 -0.04780 -1.55875 D10 -2.06666 0.00032 0.04499 0.05967 0.10465 -1.96201 D11 2.35569 0.00038 0.04508 0.05747 0.10256 2.45825 D12 0.12818 0.00051 0.04424 0.05819 0.10243 0.23060 D13 -0.51920 -0.00066 0.00965 0.00762 0.01726 -0.50194 D14 1.36023 0.00007 0.00856 0.00680 0.01537 1.37560 D15 -2.69912 0.00027 0.00845 0.01027 0.01873 -2.68040 D16 -1.35638 -0.00005 0.02428 0.01993 0.04422 -1.31216 D17 3.03100 0.00018 0.02127 0.01767 0.03894 3.06994 D18 0.83192 -0.00066 0.02421 0.01601 0.04022 0.87214 D19 2.61248 0.00022 -0.00118 0.01612 0.01494 2.62742 D20 0.51822 0.00016 -0.00184 0.01406 0.01222 0.53044 D21 -1.58433 0.00017 -0.00235 0.01357 0.01122 -1.57311 D22 -2.22650 -0.00065 0.00664 -0.03080 -0.02407 -2.25057 D23 -0.26188 -0.00070 0.00635 -0.03476 -0.02848 -0.29037 D24 1.91888 -0.00039 0.00646 -0.03144 -0.02499 1.89390 D25 -2.75026 0.00028 -0.01328 0.00254 -0.01086 -2.76112 D26 1.55976 0.00029 -0.01136 0.00599 -0.00524 1.55452 D27 -0.60792 0.00017 -0.01207 0.00443 -0.00766 -0.61558 D28 -2.31479 0.00032 -0.01282 -0.02470 -0.03747 -2.35225 D29 -0.08960 0.00009 -0.01369 -0.02546 -0.03902 -0.12862 D30 1.95209 0.00023 -0.01390 -0.02627 -0.04015 1.91194 D31 2.49061 0.00012 0.01452 0.03469 0.04917 2.53979 D32 0.36566 -0.00013 0.01563 0.03440 0.04990 0.41556 D33 -1.68754 -0.00001 0.01638 0.03782 0.05423 -1.63331 D34 1.17713 -0.00007 0.00029 0.00120 0.00141 1.17855 D35 -0.96170 -0.00015 0.00214 0.00378 0.00599 -0.95571 D36 -3.03682 -0.00009 0.00124 0.00193 0.00318 -3.03364 D37 -1.89046 0.00020 -0.00060 0.01519 0.01452 -1.87594 D38 2.25389 0.00011 0.00126 0.01777 0.01909 2.27299 D39 0.17877 0.00017 0.00035 0.01592 0.01628 0.19505 D40 0.06542 0.00032 -0.00159 0.01024 0.00865 0.07407 D41 -3.08505 0.00009 -0.00206 0.00443 0.00237 -3.08268 D42 3.13235 0.00006 -0.00068 -0.00388 -0.00455 3.12780 D43 -0.01812 -0.00017 -0.00115 -0.00969 -0.01084 -0.02896 D44 3.08912 -0.00014 0.00087 -0.00847 -0.00760 3.08152 D45 -0.05346 -0.00019 0.00156 -0.00884 -0.00728 -0.06074 D46 0.02281 0.00011 0.00002 0.00577 0.00579 0.02860 D47 -3.11977 0.00006 0.00071 0.00540 0.00611 -3.11366 D48 -3.13985 -0.00015 0.00156 0.00096 0.00252 -3.13733 D49 0.01058 0.00008 0.00203 0.00674 0.00877 0.01935 D50 -0.01148 -0.00011 0.00095 0.00148 0.00242 -0.00906 D51 3.13895 0.00013 0.00141 0.00726 0.00867 -3.13557 D52 3.13687 -0.00003 -0.00099 -0.00281 -0.00380 3.13306 D53 -0.00540 0.00008 -0.00156 0.00057 -0.00099 -0.00639 D54 0.00862 -0.00008 -0.00038 -0.00333 -0.00371 0.00491 D55 -3.13364 0.00003 -0.00094 0.00004 -0.00090 -3.13454 D56 1.20998 0.00001 0.00433 -0.00000 0.00447 1.21445 D57 -3.00944 -0.00006 0.00270 -0.00308 -0.00051 -3.00995 D58 -0.89851 0.00003 0.00133 -0.00519 -0.00387 -0.90238 D59 -2.97946 -0.00004 0.00539 0.00146 0.00698 -2.97247 D60 -0.91569 -0.00012 0.00376 -0.00162 0.00201 -0.91368 D61 1.19524 -0.00003 0.00238 -0.00372 -0.00136 1.19388 D62 -0.86494 0.00003 0.00469 0.00094 0.00577 -0.85917 D63 1.19882 -0.00005 0.00306 -0.00214 0.00080 1.19962 D64 -2.97344 0.00004 0.00169 -0.00424 -0.00256 -2.97600 D65 1.82006 0.00009 0.00603 0.00300 0.00900 1.82906 D66 -0.21698 -0.00010 0.00622 0.00608 0.01229 -0.20469 D67 -2.33763 -0.00010 0.00609 0.00568 0.01174 -2.32589 D68 -2.31385 0.00032 0.00344 0.00105 0.00448 -2.30937 D69 1.93230 0.00013 0.00363 0.00412 0.00777 1.94007 D70 -0.18835 0.00013 0.00350 0.00373 0.00722 -0.18113 D71 -0.25548 0.00016 0.00533 0.00369 0.00904 -0.24644 D72 -2.29252 -0.00003 0.00552 0.00677 0.01234 -2.28018 D73 1.87002 -0.00004 0.00538 0.00637 0.01179 1.88180 D74 -2.55469 0.00014 -0.01021 -0.02796 -0.03815 -2.59284 D75 -0.48074 0.00019 -0.01104 -0.02881 -0.03983 -0.52057 D76 1.58486 0.00015 -0.01113 -0.03136 -0.04252 1.54235 D77 1.63230 -0.00017 -0.00862 -0.02795 -0.03657 1.59572 D78 -2.57694 -0.00012 -0.00946 -0.02880 -0.03825 -2.61519 D79 -0.51133 -0.00015 -0.00955 -0.03135 -0.04095 -0.55227 D80 -0.48753 -0.00006 -0.00840 -0.02735 -0.03578 -0.52331 D81 1.58642 -0.00001 -0.00923 -0.02819 -0.03746 1.54896 D82 -2.63115 -0.00005 -0.00932 -0.03075 -0.04015 -2.67131 D83 0.42754 0.00012 0.00067 0.01780 0.01846 0.44600 D84 -1.60005 -0.00005 0.00249 0.01779 0.02021 -1.57984 D85 2.60578 0.00017 0.00175 0.02053 0.02232 2.62810 D86 2.44082 0.00013 0.00090 0.01325 0.01405 2.45487 D87 0.41323 -0.00004 0.00272 0.01323 0.01580 0.42903 D88 -1.66413 0.00018 0.00198 0.01598 0.01791 -1.64622 D89 -1.73242 -0.00008 0.00084 0.01303 0.01383 -1.71859 D90 2.52317 -0.00025 0.00266 0.01301 0.01558 2.53876 D91 0.44581 -0.00003 0.00193 0.01576 0.01769 0.46351 D92 -3.13456 -0.00003 -0.00040 -0.00159 -0.00199 -3.13655 D93 -0.00114 -0.00001 -0.00001 -0.00028 -0.00029 -0.00144 D94 0.00776 -0.00015 0.00020 -0.00524 -0.00504 0.00273 D95 3.14118 -0.00012 0.00060 -0.00393 -0.00334 3.13784 D96 -0.01703 0.00006 0.00048 0.00233 0.00281 -0.01423 D97 3.13300 0.00003 0.00007 0.00098 0.00105 3.13404 D98 3.12562 0.00012 -0.00026 0.00272 0.00246 3.12808 D99 -0.00754 0.00009 -0.00067 0.00137 0.00070 -0.00683 Item Value Threshold Converged? Maximum Force 0.004028 0.002500 NO RMS Force 0.000461 0.001667 YES Maximum Displacement 0.502574 0.010000 NO RMS Displacement 0.083727 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.944902 0.000000 3 O 1.667985 1.613535 0.000000 4 O 1.597559 3.938282 2.476471 0.000000 5 O 1.591719 3.127208 2.556339 2.511030 0.000000 6 O 3.865956 1.594039 2.545955 5.004432 4.356402 7 O 4.050198 1.606682 2.525585 4.547559 4.236262 8 O 6.888236 8.833844 7.322154 5.455412 7.924416 9 O 5.433706 7.773628 6.163993 4.378867 6.668585 10 O 4.508674 6.508772 5.114061 2.914821 5.124250 11 O 1.473353 3.787834 2.615913 2.611332 2.645663 12 O 3.230985 1.482316 2.585546 4.392371 2.679482 13 O 6.117486 8.695808 7.296608 4.820770 6.396353 14 O 9.490818 11.447274 10.404948 8.187191 9.202146 15 N 6.636953 8.681629 7.370599 5.090038 6.960902 16 N 7.642197 9.889237 8.674208 6.302712 7.586060 17 C 2.639759 5.307237 3.778840 1.446120 3.541949 18 C 5.891553 7.885097 6.482367 4.306360 6.517136 19 C 3.864796 6.137186 4.587136 2.412846 4.835245 20 C 6.260049 8.491840 6.962127 4.787558 7.121601 21 C 5.086377 7.547635 5.959896 3.787867 6.069061 22 C 6.645909 8.977272 7.654285 5.232740 6.824683 23 C 8.555851 10.538586 9.426034 7.176675 8.411920 24 C 7.577537 9.319411 8.139167 6.030478 7.774748 25 C 8.463876 10.200820 9.105123 6.985118 8.452775 26 H 2.173458 2.593501 2.573918 3.306428 0.991564 27 H 3.914577 2.173473 2.561324 4.913152 4.730737 28 H 4.143622 2.167888 2.836348 4.408017 4.112080 29 H 6.631386 8.596527 7.051846 5.328187 7.809438 30 H 6.117340 8.579797 6.968641 5.147869 7.311110 31 H 7.893689 10.268266 9.064671 6.676166 7.745392 32 H 2.713435 5.484058 3.930665 2.085649 3.846088 33 H 3.122008 5.870843 4.464492 2.073840 3.569117 34 H 6.450322 8.121876 6.789874 4.862504 7.118549 35 H 3.914933 5.815871 4.269563 2.597835 5.103046 36 H 7.083820 9.450690 7.917691 5.641905 7.850641 37 H 5.206912 7.898499 6.331589 4.031766 6.023696 38 H 7.741605 9.232583 8.091021 6.174599 8.042436 39 H 9.284366 10.818303 9.809740 7.814678 9.221421 6 7 8 9 10 6 O 0.000000 7 O 2.490376 0.000000 8 O 9.563208 8.841255 0.000000 9 O 8.289787 8.226206 2.633704 0.000000 10 O 7.614548 6.600143 3.226639 3.545848 0.000000 11 O 4.194273 5.089844 7.190157 5.257523 5.287345 12 O 2.587945 2.635961 9.671009 8.543086 7.039081 13 O 9.820451 9.121032 4.326807 4.291330 3.013958 14 O 12.872640 11.479270 7.468738 8.547183 6.084638 15 N 9.888122 8.691689 3.587286 4.794212 2.349044 16 N 11.202446 10.089197 5.620305 6.344624 4.189213 17 C 6.228271 5.958335 4.574194 3.232952 2.406191 18 C 8.950209 7.883065 2.396659 3.620720 1.419327 19 C 7.025039 6.463883 3.109613 2.403769 1.427343 20 C 9.364136 8.651829 1.413242 2.471161 2.400188 21 C 8.323022 7.951799 2.426959 1.429669 2.370547 22 C 10.199832 9.207237 4.378833 4.985752 2.972929 23 C 11.920987 10.554507 6.283013 7.411491 4.918006 24 C 10.598480 9.125707 4.409894 6.021786 3.325142 25 C 11.561820 10.019960 5.664806 7.188931 4.474718 26 H 3.814880 3.797561 8.756028 7.514971 5.967078 27 H 0.971137 2.847145 9.058165 7.756438 7.397202 28 H 3.371249 0.971888 8.648955 8.241120 6.216359 29 H 9.186081 8.697865 0.976600 1.958197 3.576321 30 H 9.054439 9.116736 3.085201 0.970178 4.292412 31 H 11.573126 10.597926 6.313345 6.736347 4.864081 32 H 6.164473 6.321667 4.896430 2.972787 3.344476 33 H 6.919388 6.569196 4.997769 3.817693 2.575600 34 H 9.160721 7.910272 2.346671 4.169228 2.072526 35 H 6.551827 6.015285 3.068171 2.433057 2.082146 36 H 10.348760 9.663838 2.072514 3.076687 3.233703 37 H 8.717539 8.456660 3.314381 2.092879 2.875017 38 H 10.466048 8.874095 4.232157 6.135283 3.452122 39 H 12.205508 10.506343 6.417426 8.127263 5.333948 11 12 13 14 15 11 O 0.000000 12 O 4.081967 0.000000 13 O 6.517760 8.871788 0.000000 14 O 10.324035 11.373196 4.569216 0.000000 15 N 7.381479 9.045545 2.306680 4.059507 0.000000 16 N 8.321964 9.931487 2.283988 2.286686 2.333595 17 C 3.029919 5.726698 3.708360 7.623325 4.384125 18 C 6.558909 8.450552 2.790946 5.523751 1.466067 19 C 4.313328 6.772380 3.392830 7.224369 3.476099 20 C 6.594965 9.139408 2.918329 6.408065 2.565154 21 C 5.208046 8.160565 2.949338 7.166754 3.465480 22 C 7.258745 9.165506 1.223540 3.590545 1.398851 23 C 9.384374 10.578564 3.618088 1.219036 2.843489 24 C 8.472930 9.670033 3.548646 3.575744 1.382417 25 C 9.392661 10.398996 4.069317 2.394339 2.407178 26 H 3.115817 1.793775 7.368998 10.000054 7.835225 27 H 4.089528 3.392401 9.683518 12.930605 9.720926 28 H 5.374960 2.833901 8.721506 10.763141 8.168939 29 H 6.764565 9.495253 4.739596 8.271048 4.351384 30 H 5.786462 9.290890 4.429894 8.760653 5.222090 31 H 8.473814 10.201378 2.471720 2.481785 3.240029 32 H 2.531002 5.943117 4.291146 8.490882 5.242739 33 H 3.547630 6.043274 3.029413 6.868455 4.076799 34 H 7.201421 8.801218 3.837734 5.921810 2.053313 35 H 4.339330 6.669045 4.444937 8.112462 4.219128 36 H 7.349989 10.014072 2.672445 5.998504 2.634662 37 H 5.220838 8.339887 2.344015 6.847621 3.596582 38 H 8.689305 9.712014 4.383987 4.507608 2.080904 39 H 10.288401 11.017462 5.150556 2.702930 3.387569 16 17 18 19 20 16 N 0.000000 17 C 5.530129 0.000000 18 C 3.689062 3.588319 0.000000 19 C 5.135701 1.514172 2.343195 0.000000 20 C 4.390106 3.732518 1.549098 2.411440 0.000000 21 C 4.959970 2.533589 2.434499 1.535228 1.549297 22 C 1.378640 4.344989 2.469265 3.812007 3.084323 23 C 1.413528 6.583890 4.307620 6.075618 5.234219 24 C 2.675738 5.547792 2.466667 4.622274 3.689881 25 C 2.385179 6.522875 3.729938 5.774589 4.858247 26 H 8.478716 4.457153 7.374925 5.697818 8.020715 27 H 11.173756 6.029540 8.673957 6.698847 8.971089 28 H 9.501319 5.831540 7.477484 6.283053 8.392100 29 H 6.307019 4.418092 3.070749 3.052152 1.920908 30 H 6.539648 3.890340 4.210042 3.220524 2.867499 31 H 1.013895 5.839610 4.488062 5.647346 5.009018 32 H 6.319706 1.093985 4.371317 2.145924 4.163728 33 H 4.787921 1.094399 3.644184 2.143698 3.905054 34 H 4.385727 4.363247 1.094559 3.012327 2.146053 35 H 6.099375 2.149877 2.888595 1.099721 2.875365 36 H 4.013700 4.473501 2.203879 3.332979 1.096148 37 H 4.570254 2.620087 2.966234 2.182943 2.182719 38 H 3.757008 5.829876 2.580952 4.751031 3.843520 39 H 3.375963 7.463890 4.591129 6.683142 5.758509 21 22 23 24 25 21 C 0.000000 22 C 3.591940 0.000000 23 C 6.033297 2.516935 0.000000 24 C 4.757758 2.418436 2.429009 0.000000 25 C 5.869192 2.845841 1.453739 1.349686 0.000000 26 H 6.981462 7.753102 9.238576 8.576029 9.237988 27 H 7.928441 10.090525 11.923201 10.471260 11.513127 28 H 7.808379 8.704132 9.876419 8.501729 9.325738 29 H 2.287472 5.001492 7.086257 5.284822 6.545416 30 H 1.962372 5.237168 7.674643 6.485993 7.575876 31 H 5.383400 2.028923 2.071198 3.689565 3.304984 32 H 2.715726 5.110093 7.465422 6.479174 7.468687 33 H 2.843520 3.735420 5.912886 5.259710 6.060626 34 H 3.227949 3.335964 4.713433 2.466564 3.815775 35 H 2.153585 4.774963 6.934870 5.217595 6.460870 36 H 2.216182 2.850652 4.898961 3.729384 4.705042 37 H 1.090189 3.288095 5.802623 4.971267 5.905837 38 H 5.006317 3.358805 3.431209 1.084045 2.131866 39 H 6.843112 3.927062 2.186494 2.124906 1.081266 26 27 28 29 30 26 H 0.000000 27 H 4.363191 0.000000 28 H 3.743578 3.750626 0.000000 29 H 8.622634 8.616418 8.611851 0.000000 30 H 8.181566 8.518772 9.145470 2.429995 0.000000 31 H 8.647635 11.578811 10.031291 6.922063 6.829894 32 H 4.710157 5.884009 6.350923 4.535339 3.503879 33 H 4.552541 6.835788 6.337857 4.982283 4.313511 34 H 7.904892 8.847072 7.483406 3.138259 4.820683 35 H 5.854146 6.112642 5.932582 2.831422 3.386658 36 H 8.786403 9.976450 9.376279 2.608326 3.147634 37 H 6.984194 8.396472 8.294006 3.235162 2.214630 38 H 8.787672 10.294133 8.254517 5.131485 6.688975 39 H 9.952063 12.176414 9.761490 7.334314 8.542591 31 32 33 34 35 31 H 0.000000 32 H 6.537374 0.000000 33 H 4.973616 1.795316 0.000000 34 H 5.282814 5.147040 4.567210 0.000000 35 H 6.677367 2.534037 3.050003 3.211730 0.000000 36 H 4.542993 4.848144 4.437740 2.824547 3.921662 37 H 4.803742 2.708513 2.552066 3.935966 3.034992 38 H 4.770351 6.764001 5.730121 2.107577 5.129924 39 H 4.218347 8.439199 7.040990 4.477438 7.286104 36 37 38 39 36 H 0.000000 37 H 2.397244 0.000000 38 H 4.068362 5.431621 0.000000 39 H 5.629404 6.945329 2.487918 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.831479 0.042791 -1.018873 2 15 0 -5.071772 -0.879373 0.655387 3 8 0 -3.770660 0.027847 0.359493 4 8 0 -1.393593 0.127723 -0.327883 5 8 0 -2.918074 -1.459951 -1.536403 6 8 0 -6.290239 0.147193 0.704989 7 8 0 -4.901100 -1.277378 2.202607 8 8 0 2.767382 3.081612 1.601455 9 8 0 1.117603 3.714897 -0.351383 10 8 0 1.321918 0.337925 0.710383 11 8 0 -3.185583 1.141973 -1.933848 12 8 0 -5.242176 -1.989137 -0.312419 13 8 0 3.256320 0.209324 -1.597320 14 8 0 6.056839 -3.256686 -0.586578 15 7 0 3.588668 -0.273594 0.633624 16 7 0 4.651307 -1.509883 -1.036124 17 6 0 -0.331452 0.887384 -0.949200 18 6 0 2.632310 0.748767 1.068950 19 6 0 0.594594 1.417601 0.125056 20 6 0 2.848707 2.179719 0.516455 21 6 0 1.643909 2.388262 -0.435013 22 6 0 3.787955 -0.477854 -0.735809 23 6 0 5.327905 -2.381330 -0.152464 24 6 0 4.200528 -1.088772 1.567535 25 6 0 5.039241 -2.095301 1.243322 26 1 0 -3.812803 -1.860955 -1.388565 27 1 0 -6.036512 1.038191 0.996285 28 1 0 -4.221838 -1.960471 2.331269 29 1 0 2.129695 3.767333 1.324163 30 1 0 1.590923 4.269310 -0.991571 31 1 0 4.809127 -1.665469 -2.025502 32 1 0 -0.758325 1.722391 -1.512535 33 1 0 0.227021 0.225364 -1.618189 34 1 0 2.730810 0.802128 2.157761 35 1 0 0.007942 1.942770 0.892795 36 1 0 3.813156 2.274933 0.004290 37 1 0 1.918890 2.129268 -1.457666 38 1 0 3.954224 -0.856741 2.597413 39 1 0 5.505375 -2.708571 2.002106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3168684 0.0794140 0.0721189 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2758.8693147617 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45058361 A.U. after 12 cycles Convg = 0.7734D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003940281 RMS 0.000492964 Step number 30 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 3.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00199 0.00264 0.00350 0.00520 Eigenvalues --- 0.01131 0.01357 0.01545 0.02121 0.02461 Eigenvalues --- 0.02472 0.02597 0.02632 0.02669 0.02792 Eigenvalues --- 0.02816 0.02855 0.03440 0.03667 0.04205 Eigenvalues --- 0.04465 0.04674 0.05218 0.05368 0.05425 Eigenvalues --- 0.05436 0.05497 0.05621 0.05825 0.05979 Eigenvalues --- 0.06030 0.06550 0.06718 0.07587 0.07856 Eigenvalues --- 0.08697 0.10582 0.11642 0.13417 0.13901 Eigenvalues --- 0.14700 0.14936 0.14994 0.15307 0.15681 Eigenvalues --- 0.15905 0.15995 0.16001 0.16017 0.16183 Eigenvalues --- 0.16335 0.16645 0.17303 0.17833 0.18196 Eigenvalues --- 0.19567 0.19699 0.21287 0.21474 0.21656 Eigenvalues --- 0.22153 0.22304 0.22445 0.22611 0.23644 Eigenvalues --- 0.24231 0.24643 0.25026 0.25506 0.26388 Eigenvalues --- 0.28004 0.28346 0.30449 0.33644 0.33914 Eigenvalues --- 0.34189 0.34300 0.34354 0.34758 0.37192 Eigenvalues --- 0.37722 0.38606 0.41600 0.44429 0.45253 Eigenvalues --- 0.48538 0.48924 0.49296 0.50598 0.51419 Eigenvalues --- 0.51913 0.52323 0.53316 0.54737 0.57003 Eigenvalues --- 0.61025 0.61097 0.62870 0.65775 0.76029 Eigenvalues --- 0.77092 0.78296 0.90481 0.92656 0.93756 Eigenvalues --- 0.95173 0.97704 0.99061 0.99972 1.01001 Eigenvalues --- 1.047331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.22606 -0.22606 Cosine: 0.966 > 0.500 Length: 1.035 GDIIS step was calculated using 2 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.05363891 RMS(Int)= 0.00119724 Iteration 2 RMS(Cart)= 0.00191759 RMS(Int)= 0.00001629 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001624 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15204 0.00088 0.00048 0.00413 0.00460 3.15664 R2 3.01895 -0.00081 0.00016 0.00018 0.00034 3.01929 R3 3.00791 -0.00042 -0.00112 -0.00290 -0.00402 3.00389 R4 2.78423 0.00072 -0.00009 0.00057 0.00047 2.78471 R5 3.04914 0.00394 -0.00059 0.00263 0.00204 3.05118 R6 3.01230 -0.00056 0.00076 0.00139 0.00216 3.01445 R7 3.03619 -0.00140 -0.00006 -0.00112 -0.00118 3.03501 R8 2.80117 0.00096 -0.00019 0.00123 0.00104 2.80221 R9 2.73277 0.00105 -0.00008 0.00247 0.00239 2.73516 R10 1.87379 0.00077 -0.00035 0.00152 0.00117 1.87496 R11 1.83518 0.00080 -0.00019 0.00089 0.00069 1.83588 R12 1.83660 0.00081 -0.00018 0.00098 0.00080 1.83740 R13 2.67064 0.00118 -0.00042 0.00058 0.00016 2.67080 R14 1.84551 0.00060 -0.00026 0.00023 -0.00003 1.84548 R15 2.70168 -0.00078 0.00016 -0.00190 -0.00174 2.69994 R16 1.83337 -0.00006 -0.00021 -0.00029 -0.00050 1.83287 R17 2.68214 -0.00122 0.00121 -0.00252 -0.00130 2.68084 R18 2.69729 0.00074 -0.00124 0.00082 -0.00043 2.69686 R19 2.31216 -0.00065 -0.00013 -0.00077 -0.00090 2.31126 R20 2.30364 -0.00040 0.00007 -0.00049 -0.00042 2.30323 R21 2.77046 0.00115 -0.00123 0.00202 0.00079 2.77126 R22 2.64345 0.00112 0.00041 0.00215 0.00256 2.64600 R23 2.61239 0.00044 0.00001 0.00067 0.00069 2.61308 R24 2.60525 0.00053 -0.00022 0.00037 0.00015 2.60540 R25 2.67118 0.00039 -0.00009 0.00089 0.00079 2.67197 R26 1.91598 0.00032 -0.00007 0.00045 0.00038 1.91636 R27 2.86137 -0.00010 -0.00002 -0.00051 -0.00052 2.86085 R28 2.06733 0.00000 -0.00012 -0.00019 -0.00031 2.06702 R29 2.06811 -0.00017 0.00007 -0.00042 -0.00035 2.06776 R30 2.92737 0.00007 0.00058 -0.00083 -0.00023 2.92714 R31 2.06842 -0.00005 0.00009 -0.00009 0.00000 2.06842 R32 2.90116 0.00076 -0.00019 0.00216 0.00195 2.90311 R33 2.07817 -0.00016 0.00025 -0.00025 -0.00000 2.07817 R34 2.92775 0.00053 -0.00015 0.00029 0.00015 2.92789 R35 2.07142 0.00007 0.00011 0.00056 0.00067 2.07209 R36 2.06016 0.00025 -0.00013 0.00048 0.00035 2.06050 R37 2.74717 0.00084 -0.00039 0.00099 0.00059 2.74776 R38 2.55054 -0.00015 0.00000 -0.00034 -0.00034 2.55020 R39 2.04855 0.00032 -0.00009 0.00057 0.00048 2.04903 R40 2.04330 0.00024 -0.00004 0.00048 0.00044 2.04373 A1 1.72120 -0.00049 0.00042 -0.00175 -0.00133 1.71987 A2 1.80246 0.00157 -0.00078 0.00548 0.00470 1.80715 A3 1.96551 -0.00022 -0.00025 -0.00183 -0.00208 1.96343 A4 1.81295 -0.00027 0.00064 0.00116 0.00180 1.81475 A5 2.03226 -0.00007 -0.00019 -0.00226 -0.00246 2.02981 A6 2.08214 -0.00038 0.00017 -0.00023 -0.00006 2.08208 A7 1.83381 -0.00036 0.00126 0.00373 0.00499 1.83880 A8 1.80310 0.00043 -0.00086 -0.00058 -0.00145 1.80165 A9 1.97568 0.00033 -0.00058 -0.00082 -0.00140 1.97428 A10 1.78315 -0.00029 0.00033 -0.00086 -0.00053 1.78263 A11 1.99829 0.00049 -0.00083 0.00124 0.00041 1.99870 A12 2.04372 -0.00064 0.00081 -0.00229 -0.00149 2.04223 A13 2.22764 0.00128 -0.00235 -0.00038 -0.00273 2.22491 A14 2.09805 0.00020 -0.00043 -0.00019 -0.00062 2.09743 A15 1.96321 -0.00023 0.00167 0.00089 0.00256 1.96577 A16 1.98284 -0.00025 -0.00026 -0.00272 -0.00297 1.97987 A17 1.95609 0.00019 -0.00031 0.00135 0.00104 1.95713 A18 1.84178 -0.00024 0.00052 -0.00315 -0.00264 1.83914 A19 1.88817 0.00042 0.00019 0.00064 0.00082 1.88899 A20 1.93382 0.00042 -0.00128 0.00217 0.00076 1.93458 A21 2.07767 0.00069 -0.00028 0.00159 0.00126 2.07893 A22 2.09363 -0.00049 0.00007 -0.00181 -0.00179 2.09183 A23 2.10854 -0.00022 -0.00000 -0.00088 -0.00092 2.10762 A24 2.24603 0.00017 0.00003 0.00094 0.00097 2.24700 A25 2.00967 -0.00016 0.00012 -0.00067 -0.00054 2.00913 A26 2.02742 -0.00001 -0.00016 -0.00025 -0.00041 2.02701 A27 1.90533 -0.00051 0.00036 -0.00163 -0.00127 1.90405 A28 1.91304 0.00015 0.00017 -0.00019 -0.00003 1.91301 A29 1.89618 0.00003 0.00001 -0.00050 -0.00049 1.89569 A30 1.91420 0.00010 0.00024 0.00041 0.00065 1.91486 A31 1.91072 0.00044 -0.00087 0.00236 0.00148 1.91221 A32 1.92417 -0.00021 0.00010 -0.00047 -0.00037 1.92380 A33 1.90222 0.00018 -0.00060 0.00339 0.00281 1.90503 A34 1.88205 0.00023 -0.00062 -0.00032 -0.00098 1.88107 A35 1.92677 -0.00016 0.00029 -0.00162 -0.00131 1.92545 A36 2.03436 -0.00021 0.00038 -0.00063 -0.00023 2.03413 A37 1.84488 -0.00008 0.00065 -0.00148 -0.00083 1.84405 A38 1.87253 0.00002 -0.00005 0.00045 0.00040 1.87293 A39 1.91527 0.00044 0.00015 0.00147 0.00165 1.91692 A40 1.85415 -0.00040 -0.00117 -0.00098 -0.00222 1.85193 A41 1.92492 -0.00021 0.00138 -0.00180 -0.00041 1.92451 A42 1.96123 0.00008 0.00038 0.00010 0.00051 1.96174 A43 1.91374 -0.00020 0.00014 -0.00054 -0.00042 1.91333 A44 1.89374 0.00028 -0.00087 0.00169 0.00082 1.89456 A45 1.88351 0.00007 -0.00055 -0.00376 -0.00432 1.87919 A46 1.91861 0.00013 -0.00023 -0.00059 -0.00082 1.91779 A47 1.93255 -0.00009 0.00076 0.00301 0.00376 1.93631 A48 1.80775 -0.00001 -0.00050 0.00001 -0.00054 1.80721 A49 1.94958 -0.00020 0.00008 0.00028 0.00038 1.94996 A50 1.96662 0.00011 0.00033 0.00061 0.00095 1.96758 A51 1.88992 0.00029 0.00019 0.00414 0.00437 1.89430 A52 1.95547 0.00007 0.00012 0.00112 0.00126 1.95673 A53 1.94784 -0.00010 0.00060 -0.00051 0.00008 1.94792 A54 1.79504 -0.00015 -0.00121 -0.00091 -0.00220 1.79284 A55 1.94379 -0.00024 0.00016 -0.00417 -0.00401 1.93978 A56 1.92619 0.00013 0.00000 0.00030 0.00031 1.92650 A57 2.14766 0.00009 0.00012 0.00004 0.00015 2.14780 A58 2.14023 0.00006 0.00001 0.00044 0.00045 2.14067 A59 1.99520 -0.00015 -0.00015 -0.00048 -0.00062 1.99458 A60 2.10168 0.00004 -0.00009 0.00002 -0.00007 2.10161 A61 2.21672 0.00010 -0.00005 0.00067 0.00062 2.21734 A62 1.96479 -0.00014 0.00013 -0.00068 -0.00055 1.96423 A63 2.15617 0.00029 -0.00012 0.00097 0.00086 2.15703 A64 1.99877 -0.00011 -0.00013 -0.00048 -0.00062 1.99815 A65 2.12825 -0.00018 0.00025 -0.00049 -0.00025 2.12799 A66 2.09527 0.00005 0.00006 0.00002 0.00008 2.09535 A67 2.06756 -0.00014 0.00007 -0.00057 -0.00050 2.06706 A68 2.12033 0.00010 -0.00013 0.00054 0.00041 2.12074 D1 -2.41427 -0.00093 -0.00843 -0.02768 -0.03611 -2.45038 D2 -0.55454 -0.00099 -0.00781 -0.02572 -0.03352 -0.58807 D3 1.71456 -0.00045 -0.00834 -0.02314 -0.03148 1.68308 D4 -2.52666 0.00110 0.01183 0.02062 0.03245 -2.49421 D5 1.90545 -0.00035 0.01238 0.01510 0.02748 1.93293 D6 -0.42099 0.00048 0.01171 0.01618 0.02789 -0.39310 D7 0.63743 0.00025 -0.01170 -0.04854 -0.06024 0.57719 D8 2.42680 0.00013 -0.01130 -0.04839 -0.05969 2.36711 D9 -1.55875 -0.00055 -0.01081 -0.05066 -0.06147 -1.62022 D10 -1.96201 -0.00014 0.02366 0.06356 0.08721 -1.87480 D11 2.45825 0.00014 0.02318 0.06347 0.08666 2.54491 D12 0.23060 0.00043 0.02315 0.06729 0.09044 0.32105 D13 -0.50194 -0.00009 0.00390 0.00730 0.01120 -0.49073 D14 1.37560 0.00016 0.00347 0.00753 0.01101 1.38660 D15 -2.68040 -0.00056 0.00423 0.00477 0.00900 -2.67140 D16 -1.31216 -0.00049 0.01000 0.01793 0.02793 -1.28423 D17 3.06994 -0.00015 0.00880 0.01439 0.02319 3.09313 D18 0.87214 -0.00013 0.00909 0.01492 0.02401 0.89615 D19 2.62742 -0.00010 0.00338 0.00071 0.00409 2.63151 D20 0.53044 -0.00000 0.00276 0.00132 0.00409 0.53452 D21 -1.57311 0.00014 0.00254 0.00231 0.00485 -1.56826 D22 -2.25057 -0.00064 -0.00544 -0.04559 -0.05102 -2.30159 D23 -0.29037 -0.00055 -0.00644 -0.04785 -0.05431 -0.34468 D24 1.89390 -0.00039 -0.00565 -0.04535 -0.05100 1.84289 D25 -2.76112 0.00038 -0.00245 0.03224 0.02976 -2.73136 D26 1.55452 0.00036 -0.00118 0.03036 0.02920 1.58372 D27 -0.61558 0.00022 -0.00173 0.02950 0.02777 -0.58781 D28 -2.35225 0.00012 -0.00847 0.00817 -0.00029 -2.35255 D29 -0.12862 0.00013 -0.00882 0.00943 0.00063 -0.12799 D30 1.91194 0.00020 -0.00908 0.00890 -0.00018 1.91177 D31 2.53979 -0.00011 0.01112 -0.00600 0.00511 2.54490 D32 0.41556 -0.00021 0.01128 -0.00636 0.00490 0.42046 D33 -1.63331 -0.00020 0.01226 -0.00687 0.00539 -1.62791 D34 1.17855 0.00006 0.00032 -0.00244 -0.00214 1.17641 D35 -0.95571 -0.00024 0.00135 -0.00430 -0.00293 -0.95865 D36 -3.03364 -0.00009 0.00072 -0.00342 -0.00270 -3.03635 D37 -1.87594 0.00026 0.00328 0.01185 0.01512 -1.86083 D38 2.27299 -0.00005 0.00432 0.00999 0.01432 2.28730 D39 0.19505 0.00011 0.00368 0.01087 0.01455 0.20960 D40 0.07407 0.00018 0.00196 0.01102 0.01298 0.08706 D41 -3.08268 0.00021 0.00054 0.01062 0.01116 -3.07151 D42 3.12780 -0.00003 -0.00103 -0.00344 -0.00447 3.12332 D43 -0.02896 -0.00000 -0.00245 -0.00384 -0.00629 -0.03525 D44 3.08152 -0.00009 -0.00172 -0.00876 -0.01047 3.07105 D45 -0.06074 -0.00018 -0.00165 -0.01236 -0.01400 -0.07474 D46 0.02860 0.00007 0.00131 0.00566 0.00696 0.03556 D47 -3.11366 -0.00002 0.00138 0.00206 0.00343 -3.11023 D48 -3.13733 -0.00003 0.00057 -0.00093 -0.00036 -3.13768 D49 0.01935 -0.00006 0.00198 -0.00053 0.00146 0.02081 D50 -0.00906 -0.00001 0.00055 0.00149 0.00204 -0.00702 D51 -3.13557 -0.00004 0.00196 0.00189 0.00385 -3.13172 D52 3.13306 0.00011 -0.00086 0.00482 0.00396 3.13702 D53 -0.00639 0.00006 -0.00022 0.00312 0.00289 -0.00349 D54 0.00491 0.00009 -0.00084 0.00238 0.00155 0.00646 D55 -3.13454 0.00004 -0.00020 0.00068 0.00048 -3.13406 D56 1.21445 0.00001 0.00101 -0.00741 -0.00638 1.20807 D57 -3.00995 -0.00015 -0.00011 -0.00760 -0.00774 -3.01769 D58 -0.90238 0.00011 -0.00088 -0.00578 -0.00665 -0.90904 D59 -2.97247 -0.00006 0.00158 -0.00840 -0.00680 -2.97927 D60 -0.91368 -0.00022 0.00045 -0.00859 -0.00816 -0.92184 D61 1.19388 0.00005 -0.00031 -0.00676 -0.00707 1.18681 D62 -0.85917 0.00002 0.00130 -0.00723 -0.00590 -0.86507 D63 1.19962 -0.00014 0.00018 -0.00742 -0.00726 1.19236 D64 -2.97600 0.00012 -0.00058 -0.00559 -0.00617 -2.98217 D65 1.82906 0.00008 0.00203 -0.01123 -0.00921 1.81985 D66 -0.20469 -0.00009 0.00278 -0.00894 -0.00617 -0.21085 D67 -2.32589 -0.00011 0.00265 -0.00983 -0.00718 -2.33306 D68 -2.30937 0.00035 0.00101 -0.00745 -0.00644 -2.31581 D69 1.94007 0.00018 0.00176 -0.00516 -0.00340 1.93667 D70 -0.18113 0.00016 0.00163 -0.00605 -0.00441 -0.18554 D71 -0.24644 0.00014 0.00204 -0.00940 -0.00735 -0.25379 D72 -2.28018 -0.00003 0.00279 -0.00710 -0.00431 -2.28449 D73 1.88180 -0.00006 0.00266 -0.00799 -0.00532 1.87648 D74 -2.59284 0.00020 -0.00862 -0.00166 -0.01027 -2.60311 D75 -0.52057 0.00033 -0.00900 0.00099 -0.00800 -0.52857 D76 1.54235 0.00028 -0.00961 -0.00113 -0.01074 1.53161 D77 1.59572 -0.00013 -0.00827 -0.00289 -0.01116 1.58457 D78 -2.61519 0.00000 -0.00865 -0.00024 -0.00889 -2.62408 D79 -0.55227 -0.00004 -0.00926 -0.00236 -0.01162 -0.56390 D80 -0.52331 -0.00012 -0.00809 -0.00343 -0.01153 -0.53484 D81 1.54896 0.00001 -0.00847 -0.00078 -0.00926 1.53970 D82 -2.67131 -0.00004 -0.00908 -0.00290 -0.01199 -2.68330 D83 0.44600 0.00009 0.00417 0.01436 0.01853 0.46453 D84 -1.57984 -0.00019 0.00457 0.00953 0.01408 -1.56575 D85 2.62810 0.00011 0.00504 0.01475 0.01980 2.64790 D86 2.45487 0.00022 0.00318 0.00978 0.01294 2.46781 D87 0.42903 -0.00006 0.00357 0.00494 0.00849 0.43752 D88 -1.64622 0.00024 0.00405 0.01017 0.01421 -1.63201 D89 -1.71859 0.00004 0.00313 0.01045 0.01357 -1.70503 D90 2.53876 -0.00025 0.00352 0.00561 0.00912 2.54787 D91 0.46351 0.00005 0.00400 0.01083 0.01484 0.47834 D92 -3.13655 -0.00005 -0.00045 -0.00327 -0.00373 -3.14028 D93 -0.00144 -0.00008 -0.00007 -0.00420 -0.00427 -0.00571 D94 0.00273 0.00000 -0.00114 -0.00144 -0.00258 0.00015 D95 3.13784 -0.00003 -0.00075 -0.00236 -0.00312 3.13472 D96 -0.01423 -0.00007 0.00063 -0.00273 -0.00209 -0.01632 D97 3.13404 -0.00004 0.00024 -0.00177 -0.00153 3.13251 D98 3.12808 0.00003 0.00056 0.00113 0.00169 3.12977 D99 -0.00683 0.00006 0.00016 0.00209 0.00225 -0.00458 Item Value Threshold Converged? Maximum Force 0.003940 0.002500 NO RMS Force 0.000493 0.001667 YES Maximum Displacement 0.365333 0.010000 NO RMS Displacement 0.053893 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.946081 0.000000 3 O 1.670422 1.614614 0.000000 4 O 1.597741 3.951062 2.477064 0.000000 5 O 1.589590 3.144202 2.561375 2.511270 0.000000 6 O 3.829825 1.595180 2.552582 4.998510 4.325794 7 O 4.076927 1.606060 2.524495 4.601135 4.304160 8 O 6.875036 8.802358 7.284518 5.440670 7.915029 9 O 5.440706 7.755815 6.147254 4.383928 6.683611 10 O 4.505908 6.525047 5.109464 2.911766 5.123218 11 O 1.473604 3.772713 2.616390 2.609712 2.643969 12 O 3.242047 1.482866 2.585724 4.392974 2.695499 13 O 6.137828 8.740268 7.315551 4.838773 6.436445 14 O 9.483003 11.492739 10.410577 8.180241 9.202583 15 N 6.638789 8.712596 7.373671 5.091306 6.969187 16 N 7.643653 9.932777 8.683523 6.303334 7.600887 17 C 2.640530 5.310484 3.770138 1.447385 3.557006 18 C 5.889236 7.896919 6.473891 4.303302 6.517880 19 C 3.865515 6.135983 4.574445 2.412544 4.841411 20 C 6.260506 8.488268 6.945915 4.785998 7.130121 21 C 5.090869 7.542661 5.946495 3.789844 6.083791 22 C 6.653376 9.017237 7.664787 5.239014 6.845868 23 C 8.548196 10.578500 9.429075 7.169651 8.411425 24 C 7.565224 9.342050 8.131340 6.018915 7.762348 25 C 8.448475 10.228588 9.098339 6.971206 8.437889 26 H 2.173698 2.591321 2.562201 3.290765 0.992186 27 H 3.862279 2.172843 2.564122 4.899643 4.687926 28 H 4.183711 2.168321 2.822352 4.465002 4.211489 29 H 6.650913 8.595726 7.048860 5.346740 7.832290 30 H 6.108443 8.548037 6.939217 5.139852 7.312613 31 H 7.900750 10.318951 9.080281 6.681552 7.770816 32 H 2.715052 5.466956 3.910126 2.086603 3.866872 33 H 3.120016 5.889145 4.464013 2.074441 3.589888 34 H 6.443840 8.126874 6.775990 4.855865 7.109517 35 H 3.917614 5.802839 4.251439 2.599354 5.104650 36 H 7.090703 9.455254 7.907770 5.645939 7.869970 37 H 5.211967 7.899081 6.321870 4.032000 6.043014 38 H 7.724827 9.245788 8.076344 6.159147 8.020848 39 H 9.262148 10.840812 9.797119 7.795267 9.195517 6 7 8 9 10 6 O 0.000000 7 O 2.490248 0.000000 8 O 9.536629 8.821685 0.000000 9 O 8.248726 8.209763 2.639426 0.000000 10 O 7.628765 6.670852 3.216926 3.549474 0.000000 11 O 4.119338 5.080430 7.184905 5.266769 5.282542 12 O 2.589719 2.634689 9.632804 8.542835 7.028430 13 O 9.826172 9.228846 4.328792 4.284290 3.023436 14 O 12.898705 11.627196 7.478854 8.546065 6.081336 15 N 9.911693 8.792422 3.586736 4.793586 2.351185 16 N 11.218439 10.219319 5.627842 6.341534 4.188979 17 C 6.196953 5.997307 4.564555 3.230716 2.407171 18 C 8.962564 7.945571 2.392867 3.624582 1.418639 19 C 7.011626 6.492676 3.098549 2.407674 1.427117 20 C 9.350785 8.678331 1.413328 2.471524 2.398685 21 C 8.294847 7.969832 2.426397 1.428747 2.369244 22 C 10.213873 9.321125 4.382794 4.981866 2.976750 23 C 11.945272 10.689757 6.292553 7.411349 4.914709 24 C 10.626870 9.227638 4.414856 6.024813 3.319473 25 C 11.590662 10.138921 5.673082 7.191207 4.468048 26 H 3.784110 3.825607 8.721933 7.521613 5.941134 27 H 0.971504 2.850664 9.031339 7.697070 7.412378 28 H 3.372705 0.972311 8.608782 8.220888 6.280727 29 H 9.185436 8.699391 0.976586 1.968179 3.594583 30 H 8.989582 9.089632 3.118085 0.969914 4.293762 31 H 11.585225 10.736044 6.321340 6.731463 4.865742 32 H 6.099494 6.321420 4.888295 2.969766 3.345701 33 H 6.890417 6.641645 4.993887 3.809375 2.580750 34 H 9.182748 7.961648 2.342655 4.178283 2.071006 35 H 6.543312 6.012407 3.048790 2.443126 2.081659 36 H 10.335130 9.702407 2.075490 3.072119 3.235037 37 H 8.681358 8.487545 3.318213 2.092266 2.865785 38 H 10.499180 8.960163 4.234731 6.140577 3.444960 39 H 12.237909 10.623926 6.427223 8.131287 5.325296 11 12 13 14 15 11 O 0.000000 12 O 4.105104 0.000000 13 O 6.522426 8.912402 0.000000 14 O 10.303345 11.380460 4.569271 0.000000 15 N 7.376704 9.046608 2.307575 4.060565 0.000000 16 N 8.309610 9.950991 2.283925 2.286825 2.334333 17 C 3.020976 5.736205 3.728646 7.626014 4.390644 18 C 6.555706 8.436955 2.794478 5.524623 1.466487 19 C 4.313958 6.765532 3.403715 7.223628 3.478139 20 C 6.595914 9.129465 2.920047 6.415343 2.565223 21 C 5.211284 8.161977 2.948793 7.166359 3.463348 22 C 7.253649 9.186685 1.223065 3.591073 1.400204 23 C 9.365839 10.580948 3.618666 1.218815 2.844804 24 C 8.457498 9.648146 3.549179 3.575878 1.382782 25 C 9.371767 10.379078 4.069844 2.394800 2.407902 26 H 3.139358 1.798612 7.400698 9.982002 7.819763 27 H 3.982237 3.391607 9.671040 12.952644 9.743357 28 H 5.385556 2.840921 8.849974 10.932349 8.271313 29 H 6.788403 9.495154 4.738122 8.278327 4.357623 30 H 5.775220 9.281203 4.413800 8.759926 5.224312 31 H 8.463505 10.236146 2.471532 2.481712 3.240957 32 H 2.524279 5.953898 4.315112 8.499124 5.251271 33 H 3.524767 6.066405 3.054313 6.876737 4.089394 34 H 7.198707 8.771692 3.840407 5.921799 2.053050 35 H 4.350059 6.650168 4.453701 8.109834 4.218694 36 H 7.354575 10.016477 2.674839 6.012157 2.635397 37 H 5.221525 8.352434 2.333246 6.837769 3.585203 38 H 8.673689 9.674191 4.384815 4.507979 2.081022 39 H 10.262779 10.983574 5.151303 2.703352 3.388525 16 17 18 19 20 16 N 0.000000 17 C 5.537451 0.000000 18 C 3.690433 3.590246 0.000000 19 C 5.137778 1.513895 2.343059 0.000000 20 C 4.396006 3.734146 1.548975 2.410194 0.000000 21 C 4.959281 2.534657 2.433950 1.536261 1.549375 22 C 1.378717 4.355814 2.471698 3.816765 3.087760 23 C 1.413944 6.586327 4.308685 6.074910 5.241525 24 C 2.675540 5.545705 2.466068 4.618728 3.694200 25 C 2.385346 6.520104 3.729604 5.770531 4.864657 26 H 8.479094 4.463231 7.350003 5.686072 8.009588 27 H 11.180078 5.979921 8.687787 6.677724 8.950962 28 H 9.652684 5.882119 7.530417 6.306750 8.411105 29 H 6.311434 4.431324 3.083850 3.068855 1.919146 30 H 6.534261 3.874338 4.219779 3.219019 2.881731 31 H 1.014096 5.850406 4.490022 5.651460 5.015035 32 H 6.332228 1.093819 4.374663 2.146032 4.167821 33 H 4.800392 1.094213 3.651070 2.144398 3.910306 34 H 4.386305 4.362778 1.094561 3.011322 2.146251 35 H 6.099817 2.149328 2.885704 1.099719 2.869521 36 H 4.025205 4.481325 2.204313 3.335184 1.096504 37 H 4.560003 2.620942 2.958638 2.181130 2.183151 38 H 3.757067 5.824622 2.579345 4.745508 3.846252 39 H 3.376267 7.457734 4.590633 6.677179 5.765863 21 22 23 24 25 21 C 0.000000 22 C 3.590585 0.000000 23 C 6.033123 2.517967 0.000000 24 C 4.756535 2.419300 2.429189 0.000000 25 C 5.868339 2.846844 1.454053 1.349508 0.000000 26 H 6.984274 7.759087 9.217462 8.533610 9.194501 27 H 7.885167 10.094306 11.944816 10.506581 11.547587 28 H 7.826543 8.833749 10.027934 8.599300 9.447902 29 H 2.294185 5.004623 7.094699 5.297544 6.557433 30 H 1.961921 5.230382 7.675911 6.495751 7.583878 31 H 5.383136 2.028813 2.071478 3.689573 3.305280 32 H 2.720710 5.124578 7.472976 6.480130 7.470096 33 H 2.842155 3.751424 5.921095 5.264229 6.064464 34 H 3.229302 3.337740 4.713687 2.465745 3.814850 35 H 2.155098 4.777903 6.932218 5.211600 6.454398 36 H 2.217197 2.857074 4.912435 3.737080 4.716956 37 H 1.090372 3.276410 5.792825 4.960852 5.895511 38 H 5.004931 3.359869 3.431570 1.084300 2.131775 39 H 6.842616 3.928289 2.186650 2.125180 1.081496 26 27 28 29 30 26 H 0.000000 27 H 4.323686 0.000000 28 H 3.794526 3.749746 0.000000 29 H 8.626197 8.611349 8.593813 0.000000 30 H 8.179388 8.431451 9.120978 2.453603 0.000000 31 H 8.664807 11.575658 10.198222 6.924041 6.819284 32 H 4.730020 5.789712 6.366324 4.545148 3.485377 33 H 4.568933 6.785429 6.434902 4.993618 4.288805 34 H 7.864049 8.879260 7.512152 3.157277 4.839908 35 H 5.833756 6.103250 5.909838 2.850457 3.393838 36 H 8.789015 9.951571 9.413649 2.591247 3.157293 37 H 6.998340 8.339054 8.335415 3.239287 2.207890 38 H 8.730612 10.341181 8.323793 5.147220 6.704043 39 H 9.893355 12.219502 9.877446 7.349001 8.554393 31 32 33 34 35 31 H 0.000000 32 H 6.554112 0.000000 33 H 4.988840 1.794798 0.000000 34 H 5.283895 5.147214 4.572302 0.000000 35 H 6.680119 2.531127 3.050531 3.207437 0.000000 36 H 4.554531 4.859595 4.450174 2.823318 3.917954 37 H 4.794546 2.720837 2.545994 3.930929 3.036216 38 H 4.770622 6.760769 5.732014 2.105598 5.121376 39 H 4.218703 8.437221 7.041817 4.476398 7.277408 36 37 38 39 36 H 0.000000 37 H 2.401673 0.000000 38 H 4.073173 5.421899 0.000000 39 H 5.642708 6.935484 2.488138 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.820500 -0.015841 -1.021584 2 15 0 -5.089057 -0.849857 0.662892 3 8 0 -3.760367 0.015707 0.358983 4 8 0 -1.382957 0.090862 -0.332480 5 8 0 -2.907218 -1.530384 -1.496382 6 8 0 -6.298604 0.185885 0.568906 7 8 0 -4.998006 -1.120171 2.243420 8 8 0 2.726940 3.090116 1.594722 9 8 0 1.100653 3.702923 -0.391789 10 8 0 1.327540 0.334164 0.703083 11 8 0 -3.172256 1.057683 -1.967798 12 8 0 -5.224956 -2.036064 -0.216503 13 8 0 3.285644 0.220615 -1.597808 14 8 0 6.086994 -3.235703 -0.556398 15 7 0 3.603091 -0.253806 0.638048 16 7 0 4.678696 -1.494858 -1.020859 17 6 0 -0.331297 0.863006 -0.959162 18 6 0 2.631863 0.758479 1.065344 19 6 0 0.591216 1.404363 0.112183 20 6 0 2.834642 2.190270 0.510206 21 6 0 1.635472 2.379443 -0.452482 22 6 0 3.811449 -0.463099 -0.730657 23 6 0 5.350580 -2.363181 -0.129890 24 6 0 4.205468 -1.069767 1.577961 25 6 0 5.048055 -2.075757 1.262998 26 1 0 -3.784142 -1.945785 -1.289307 27 1 0 -6.044939 1.097303 0.789797 28 1 0 -4.318564 -1.779876 2.463731 29 1 0 2.118925 3.791046 1.290199 30 1 0 1.556357 4.245041 -1.054492 31 1 0 4.845740 -1.651741 -2.008723 32 1 0 -0.770090 1.692152 -1.521671 33 1 0 0.231531 0.206776 -1.629900 34 1 0 2.724285 0.815328 2.154514 35 1 0 0.000780 1.928706 0.877580 36 1 0 3.802977 2.297099 0.006979 37 1 0 1.918436 2.106974 -1.469636 38 1 0 3.950325 -0.836011 2.605564 39 1 0 5.507290 -2.688484 2.026741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3191420 0.0790417 0.0719337 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2757.6686940397 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45080498 A.U. after 12 cycles Convg = 0.5675D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002450747 RMS 0.000363000 Step number 31 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 2.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00212 0.00267 0.00290 0.00507 Eigenvalues --- 0.00958 0.01169 0.01420 0.02091 0.02458 Eigenvalues --- 0.02493 0.02597 0.02631 0.02670 0.02788 Eigenvalues --- 0.02808 0.02855 0.03438 0.03548 0.04205 Eigenvalues --- 0.04402 0.04692 0.05200 0.05356 0.05402 Eigenvalues --- 0.05439 0.05478 0.05606 0.05818 0.05947 Eigenvalues --- 0.06014 0.06571 0.06718 0.07595 0.07871 Eigenvalues --- 0.08676 0.10544 0.11634 0.13423 0.13928 Eigenvalues --- 0.14650 0.14956 0.14971 0.15301 0.15733 Eigenvalues --- 0.15903 0.15984 0.16001 0.16034 0.16182 Eigenvalues --- 0.16236 0.16648 0.17339 0.17848 0.18073 Eigenvalues --- 0.19582 0.19692 0.21240 0.21437 0.21787 Eigenvalues --- 0.22228 0.22242 0.22441 0.22864 0.23647 Eigenvalues --- 0.24224 0.24626 0.25026 0.25522 0.26137 Eigenvalues --- 0.27999 0.28381 0.30588 0.33643 0.33903 Eigenvalues --- 0.34203 0.34296 0.34334 0.34749 0.37168 Eigenvalues --- 0.37393 0.38689 0.41651 0.44262 0.45401 Eigenvalues --- 0.48540 0.49174 0.49322 0.50790 0.51457 Eigenvalues --- 0.52308 0.52825 0.53403 0.54645 0.56891 Eigenvalues --- 0.61029 0.61065 0.62865 0.65725 0.76168 Eigenvalues --- 0.77109 0.78195 0.89099 0.92661 0.93729 Eigenvalues --- 0.95084 0.98800 0.99249 1.00028 1.00752 Eigenvalues --- 1.035251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.295 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.46843 -0.06043 -0.40800 Cosine: 0.839 > 0.500 Length: 0.997 GDIIS step was calculated using 3 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.03705476 RMS(Int)= 0.00073126 Iteration 2 RMS(Cart)= 0.00109037 RMS(Int)= 0.00004680 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00004678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15664 -0.00048 0.00302 -0.00358 -0.00056 3.15608 R2 3.01929 -0.00068 0.00045 -0.00177 -0.00132 3.01798 R3 3.00389 0.00061 -0.00392 0.00269 -0.00123 3.00266 R4 2.78471 0.00063 0.00005 0.00067 0.00073 2.78543 R5 3.05118 0.00245 -0.00010 0.00839 0.00828 3.05946 R6 3.01445 -0.00114 0.00239 -0.00044 0.00195 3.01640 R7 3.03501 -0.00135 -0.00066 -0.00159 -0.00225 3.03276 R8 2.80221 0.00063 0.00014 -0.00016 -0.00002 2.80219 R9 2.73516 0.00046 0.00098 0.00267 0.00365 2.73881 R10 1.87496 0.00071 -0.00008 -0.00160 -0.00168 1.87328 R11 1.83588 0.00054 -0.00002 0.00098 0.00096 1.83684 R12 1.83740 0.00037 0.00006 0.00068 0.00074 1.83814 R13 2.67080 0.00130 -0.00068 0.00228 0.00160 2.67240 R14 1.84548 0.00061 -0.00048 0.00073 0.00025 1.84573 R15 2.69994 -0.00046 -0.00053 -0.00245 -0.00298 2.69696 R16 1.83287 0.00001 -0.00061 -0.00074 -0.00134 1.83153 R17 2.68084 -0.00081 0.00157 -0.00379 -0.00219 2.67865 R18 2.69686 0.00091 -0.00243 0.00259 0.00013 2.69699 R19 2.31126 -0.00027 -0.00065 -0.00071 -0.00137 2.30989 R20 2.30323 -0.00021 -0.00007 -0.00050 -0.00056 2.30266 R21 2.77126 0.00087 -0.00184 0.00261 0.00077 2.77203 R22 2.64600 0.00039 0.00193 0.00168 0.00363 2.64963 R23 2.61308 0.00023 0.00035 0.00075 0.00112 2.61420 R24 2.60540 0.00041 -0.00034 0.00063 0.00029 2.60569 R25 2.67197 0.00016 0.00020 0.00063 0.00081 2.67278 R26 1.91636 0.00015 0.00006 0.00037 0.00043 1.91680 R27 2.86085 -0.00016 -0.00028 -0.00154 -0.00182 2.85903 R28 2.06702 0.00004 -0.00036 -0.00007 -0.00044 2.06658 R29 2.06776 -0.00004 -0.00004 -0.00020 -0.00025 2.06752 R30 2.92714 -0.00015 0.00093 -0.00305 -0.00206 2.92508 R31 2.06842 -0.00005 0.00016 -0.00012 0.00005 2.06847 R32 2.90311 0.00025 0.00057 0.00188 0.00239 2.90551 R33 2.07817 -0.00018 0.00044 -0.00064 -0.00020 2.07797 R34 2.92789 -0.00014 -0.00020 -0.00181 -0.00200 2.92590 R35 2.07209 -0.00002 0.00052 0.00065 0.00117 2.07326 R36 2.06050 0.00014 -0.00008 0.00065 0.00057 2.06107 R37 2.74776 0.00058 -0.00042 0.00138 0.00094 2.74870 R38 2.55020 -0.00008 -0.00015 -0.00041 -0.00055 2.54965 R39 2.04903 0.00015 0.00006 0.00045 0.00051 2.04954 R40 2.04373 0.00008 0.00012 0.00030 0.00043 2.04416 A1 1.71987 -0.00017 0.00013 0.00107 0.00119 1.72106 A2 1.80715 -0.00056 0.00079 -0.00128 -0.00049 1.80666 A3 1.96343 0.00055 -0.00142 0.00387 0.00245 1.96588 A4 1.81475 0.00083 0.00201 0.00164 0.00365 1.81840 A5 2.02981 -0.00010 -0.00150 0.00137 -0.00014 2.02967 A6 2.08208 -0.00054 0.00028 -0.00579 -0.00551 2.07656 A7 1.83880 -0.00010 0.00461 -0.00702 -0.00240 1.83640 A8 1.80165 0.00012 -0.00224 0.00183 -0.00042 1.80123 A9 1.97428 -0.00046 -0.00170 -0.00052 -0.00222 1.97206 A10 1.78263 -0.00005 0.00035 0.00253 0.00289 1.78552 A11 1.99870 0.00052 -0.00130 0.00622 0.00492 2.00362 A12 2.04223 -0.00004 0.00077 -0.00362 -0.00287 2.03937 A13 2.22491 -0.00139 -0.00553 -0.01289 -0.01841 2.20649 A14 2.09743 0.00037 -0.00106 -0.00051 -0.00157 2.09586 A15 1.96577 -0.00012 0.00421 -0.00326 0.00095 1.96672 A16 1.97987 -0.00001 -0.00185 -0.00122 -0.00307 1.97680 A17 1.95713 -0.00001 -0.00008 -0.00212 -0.00219 1.95494 A18 1.83914 0.00024 -0.00031 0.00044 0.00014 1.83928 A19 1.88899 0.00029 0.00072 0.00239 0.00312 1.89211 A20 1.93458 -0.00000 -0.00196 0.00133 -0.00092 1.93366 A21 2.07893 0.00066 0.00009 0.00170 0.00153 2.08046 A22 2.09183 -0.00053 -0.00071 -0.00258 -0.00354 2.08829 A23 2.10762 -0.00014 -0.00044 -0.00097 -0.00157 2.10605 A24 2.24700 0.00007 0.00052 0.00069 0.00120 2.24820 A25 2.00913 -0.00009 -0.00003 -0.00072 -0.00074 2.00839 A26 2.02701 0.00002 -0.00048 0.00003 -0.00044 2.02657 A27 1.90405 -0.00023 0.00005 -0.00219 -0.00215 1.90190 A28 1.91301 0.00012 0.00029 -0.00047 -0.00019 1.91282 A29 1.89569 -0.00008 -0.00022 -0.00013 -0.00035 1.89533 A30 1.91486 -0.00007 0.00074 -0.00115 -0.00041 1.91445 A31 1.91221 0.00043 -0.00088 0.00532 0.00444 1.91664 A32 1.92380 -0.00017 0.00001 -0.00136 -0.00135 1.92245 A33 1.90503 -0.00004 0.00024 0.00335 0.00362 1.90865 A34 1.88107 0.00023 -0.00158 0.00075 -0.00091 1.88016 A35 1.92545 -0.00006 -0.00008 -0.00132 -0.00138 1.92407 A36 2.03413 0.00005 0.00057 -0.00071 -0.00010 2.03403 A37 1.84405 -0.00015 0.00079 -0.00241 -0.00163 1.84242 A38 1.87293 -0.00006 0.00010 0.00012 0.00022 1.87315 A39 1.91692 0.00037 0.00103 0.00229 0.00340 1.92033 A40 1.85193 -0.00024 -0.00314 -0.00077 -0.00410 1.84783 A41 1.92451 -0.00023 0.00230 -0.00351 -0.00118 1.92333 A42 1.96174 -0.00006 0.00092 -0.00048 0.00054 1.96228 A43 1.91333 -0.00008 0.00006 -0.00069 -0.00067 1.91265 A44 1.89456 0.00023 -0.00119 0.00307 0.00189 1.89645 A45 1.87919 0.00006 -0.00302 -0.00618 -0.00921 1.86999 A46 1.91779 -0.00007 -0.00080 -0.00139 -0.00220 1.91558 A47 1.93631 -0.00003 0.00313 0.00401 0.00713 1.94344 A48 1.80721 0.00012 -0.00116 0.00108 -0.00018 1.80703 A49 1.94996 -0.00010 0.00032 0.00215 0.00253 1.95249 A50 1.96758 0.00002 0.00104 -0.00025 0.00081 1.96838 A51 1.89430 0.00026 0.00240 0.00651 0.00899 1.90329 A52 1.95673 -0.00020 0.00081 -0.00235 -0.00146 1.95527 A53 1.94792 0.00003 0.00112 0.00128 0.00237 1.95029 A54 1.79284 -0.00003 -0.00320 -0.00018 -0.00357 1.78927 A55 1.93978 -0.00012 -0.00159 -0.00368 -0.00526 1.93452 A56 1.92650 0.00005 0.00015 -0.00166 -0.00151 1.92500 A57 2.14780 0.00008 0.00028 -0.00015 0.00010 2.14791 A58 2.14067 -0.00006 0.00023 0.00041 0.00062 2.14129 A59 1.99458 -0.00002 -0.00055 -0.00025 -0.00077 1.99381 A60 2.10161 0.00005 -0.00019 0.00007 -0.00010 2.10150 A61 2.21734 0.00005 0.00021 0.00049 0.00071 2.21806 A62 1.96423 -0.00010 -0.00002 -0.00056 -0.00061 1.96362 A63 2.15703 0.00022 0.00020 0.00104 0.00127 2.15830 A64 1.99815 -0.00004 -0.00053 -0.00020 -0.00075 1.99740 A65 2.12799 -0.00018 0.00033 -0.00086 -0.00056 2.12744 A66 2.09535 -0.00002 0.00015 -0.00017 -0.00003 2.09533 A67 2.06706 -0.00005 -0.00010 -0.00053 -0.00063 2.06644 A68 2.12074 0.00007 -0.00004 0.00069 0.00065 2.12140 D1 -2.45038 -0.00048 -0.03213 0.00113 -0.03100 -2.48138 D2 -0.58807 0.00022 -0.02979 0.00288 -0.02691 -0.61498 D3 1.68308 -0.00052 -0.02980 -0.00285 -0.03266 1.65043 D4 -2.49421 -0.00004 0.03654 0.00555 0.04209 -2.45212 D5 1.93293 0.00040 0.03521 0.00619 0.04141 1.97433 D6 -0.39310 0.00047 0.03421 0.01156 0.04577 -0.34732 D7 0.57719 0.00023 -0.04933 0.04056 -0.00877 0.56842 D8 2.36711 0.00013 -0.04835 0.04180 -0.00654 2.36057 D9 -1.62022 0.00035 -0.04830 0.04053 -0.00777 -1.62799 D10 -1.87480 0.00008 0.08355 -0.04613 0.03742 -1.83738 D11 2.54491 0.00013 0.08244 -0.04723 0.03522 2.58012 D12 0.32105 0.00038 0.08416 -0.04368 0.04047 0.36152 D13 -0.49073 -0.00030 0.01229 -0.01705 -0.00476 -0.49549 D14 1.38660 -0.00022 0.01143 -0.01636 -0.00494 1.38166 D15 -2.67140 0.00002 0.01186 -0.01520 -0.00333 -2.67473 D16 -1.28423 -0.00017 0.03112 -0.04739 -0.01627 -1.30050 D17 3.09313 -0.00009 0.02675 -0.04125 -0.01450 3.07864 D18 0.89615 -0.00070 0.02766 -0.04896 -0.02129 0.87486 D19 2.63151 -0.00032 0.00801 0.00536 0.01337 2.64488 D20 0.53452 -0.00017 0.00690 0.00840 0.01530 0.54982 D21 -1.56826 0.00002 0.00685 0.01042 0.01727 -1.55099 D22 -2.30159 -0.00040 -0.03372 -0.06741 -0.10111 -2.40270 D23 -0.34468 -0.00026 -0.03706 -0.07004 -0.10713 -0.45181 D24 1.84289 -0.00030 -0.03409 -0.06851 -0.10258 1.74031 D25 -2.73136 0.00026 0.00951 0.05690 0.06633 -2.66503 D26 1.58372 0.00025 0.01154 0.05458 0.06619 1.64991 D27 -0.58781 0.00031 0.00988 0.05758 0.06748 -0.52032 D28 -2.35255 -0.00016 -0.01542 0.00636 -0.00905 -2.36159 D29 -0.12799 0.00004 -0.01562 0.00822 -0.00737 -0.13535 D30 1.91177 0.00007 -0.01646 0.00808 -0.00838 1.90338 D31 2.54490 -0.00015 0.02246 -0.00785 0.01460 2.55949 D32 0.42046 -0.00014 0.02266 -0.00809 0.01451 0.43497 D33 -1.62791 -0.00017 0.02465 -0.00947 0.01520 -1.61271 D34 1.17641 0.00009 -0.00042 -0.00566 -0.00610 1.17031 D35 -0.95865 -0.00022 0.00107 -0.00885 -0.00776 -0.96641 D36 -3.03635 -0.00007 0.00003 -0.00682 -0.00679 -3.04314 D37 -1.86083 0.00020 0.01300 0.01439 0.02737 -1.83346 D38 2.28730 -0.00012 0.01450 0.01120 0.02571 2.31301 D39 0.20960 0.00003 0.01346 0.01323 0.02668 0.23628 D40 0.08706 0.00007 0.00961 0.01359 0.02324 0.11029 D41 -3.07151 0.00016 0.00620 0.01395 0.02020 -3.05131 D42 3.12332 -0.00006 -0.00395 -0.00675 -0.01070 3.11262 D43 -0.03525 0.00003 -0.00737 -0.00638 -0.01373 -0.04898 D44 3.07105 -0.00003 -0.00801 -0.01218 -0.02012 3.05093 D45 -0.07474 -0.00008 -0.00953 -0.01648 -0.02596 -0.10070 D46 0.03556 0.00002 0.00562 0.00805 0.01366 0.04922 D47 -3.11023 -0.00003 0.00410 0.00374 0.00782 -3.10241 D48 -3.13768 0.00002 0.00086 0.00049 0.00138 -3.13630 D49 0.02081 -0.00007 0.00426 0.00013 0.00441 0.02522 D50 -0.00702 0.00001 0.00194 0.00175 0.00370 -0.00332 D51 -3.13172 -0.00009 0.00534 0.00139 0.00673 -3.12499 D52 3.13702 0.00005 0.00030 0.00436 0.00465 -3.14151 D53 -0.00349 0.00006 0.00095 0.00449 0.00544 0.00195 D54 0.00646 0.00007 -0.00079 0.00310 0.00231 0.00877 D55 -3.13406 0.00007 -0.00014 0.00324 0.00310 -3.13096 D56 1.20807 -0.00001 -0.00117 -0.01248 -0.01359 1.19448 D57 -3.01769 -0.00010 -0.00383 -0.01225 -0.01614 -3.03383 D58 -0.90904 0.00009 -0.00470 -0.00915 -0.01386 -0.92289 D59 -2.97927 -0.00005 -0.00034 -0.01511 -0.01538 -2.99465 D60 -0.92184 -0.00015 -0.00300 -0.01487 -0.01794 -0.93978 D61 1.18681 0.00005 -0.00387 -0.01178 -0.01565 1.17116 D62 -0.86507 -0.00003 -0.00041 -0.01415 -0.01449 -0.87956 D63 1.19236 -0.00012 -0.00308 -0.01391 -0.01705 1.17531 D64 -2.98217 0.00007 -0.00394 -0.01082 -0.01476 -2.99694 D65 1.81985 0.00002 -0.00064 -0.00928 -0.00993 1.80992 D66 -0.21085 0.00001 0.00213 -0.00558 -0.00347 -0.21432 D67 -2.33306 -0.00004 0.00143 -0.00708 -0.00566 -2.33872 D68 -2.31581 0.00019 -0.00119 -0.00475 -0.00594 -2.32175 D69 1.93667 0.00019 0.00158 -0.00105 0.00052 1.93719 D70 -0.18554 0.00014 0.00088 -0.00256 -0.00167 -0.18721 D71 -0.25379 -0.00000 0.00025 -0.00819 -0.00793 -0.26172 D72 -2.28449 -0.00001 0.00301 -0.00449 -0.00147 -2.28596 D73 1.87648 -0.00006 0.00232 -0.00599 -0.00367 1.87282 D74 -2.60311 0.00034 -0.02037 0.00456 -0.01578 -2.61889 D75 -0.52857 0.00021 -0.02000 0.00466 -0.01530 -0.54388 D76 1.53161 0.00020 -0.02238 0.00093 -0.02143 1.51018 D77 1.58457 0.00007 -0.02015 0.00253 -0.01761 1.56695 D78 -2.62408 -0.00005 -0.01977 0.00264 -0.01713 -2.64121 D79 -0.56390 -0.00006 -0.02215 -0.00110 -0.02326 -0.58716 D80 -0.53484 0.00006 -0.02000 0.00160 -0.01842 -0.55326 D81 1.53970 -0.00007 -0.01962 0.00170 -0.01794 1.52176 D82 -2.68330 -0.00008 -0.02200 -0.00204 -0.02407 -2.70737 D83 0.46453 0.00005 0.01621 0.01455 0.03076 0.49529 D84 -1.56575 -0.00015 0.01484 0.00810 0.02291 -1.54284 D85 2.64790 -0.00002 0.01838 0.01323 0.03163 2.67953 D86 2.46781 0.00015 0.01179 0.00741 0.01917 2.48698 D87 0.43752 -0.00005 0.01042 0.00095 0.01132 0.44885 D88 -1.63201 0.00008 0.01396 0.00609 0.02004 -1.61196 D89 -1.70503 0.00011 0.01200 0.01056 0.02254 -1.68249 D90 2.54787 -0.00009 0.01063 0.00410 0.01469 2.56257 D91 0.47834 0.00005 0.01417 0.00924 0.02341 0.50175 D92 -3.14028 0.00001 -0.00256 -0.00291 -0.00548 3.13743 D93 -0.00571 -0.00001 -0.00212 -0.00345 -0.00557 -0.01128 D94 0.00015 -0.00000 -0.00326 -0.00306 -0.00633 -0.00618 D95 3.13472 -0.00002 -0.00282 -0.00360 -0.00642 3.12830 D96 -0.01632 -0.00004 0.00016 -0.00284 -0.00268 -0.01900 D97 3.13251 -0.00002 -0.00029 -0.00228 -0.00258 3.12994 D98 3.12977 0.00001 0.00180 0.00177 0.00359 3.13336 D99 -0.00458 0.00003 0.00134 0.00234 0.00369 -0.00089 Item Value Threshold Converged? Maximum Force 0.002451 0.002500 YES RMS Force 0.000363 0.001667 YES Maximum Displacement 0.177669 0.010000 NO RMS Displacement 0.037324 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.936213 0.000000 3 O 1.670127 1.618998 0.000000 4 O 1.597045 3.959763 2.477589 0.000000 5 O 1.588941 3.132467 2.560139 2.513786 0.000000 6 O 3.800984 1.596211 2.554555 4.989866 4.297857 7 O 4.082346 1.604867 2.526589 4.637083 4.308469 8 O 6.852318 8.763723 7.234781 5.414375 7.896503 9 O 5.458346 7.750728 6.138999 4.395114 6.712236 10 O 4.498747 6.540209 5.104936 2.905283 5.116981 11 O 1.473987 3.749876 2.618573 2.609323 2.639459 12 O 3.226828 1.482855 2.587546 4.388897 2.673131 13 O 6.173979 8.791866 7.348869 4.871860 6.497762 14 O 9.468621 11.518888 10.409503 8.169528 9.196205 15 N 6.641910 8.742019 7.379010 5.094873 6.980065 16 N 7.647501 9.968560 8.695000 6.307420 7.620731 17 C 2.640371 5.306883 3.757450 1.449316 3.580941 18 C 5.882824 7.905996 6.462866 4.296481 6.514738 19 C 3.866543 6.135524 4.561789 2.411462 4.850301 20 C 6.259479 8.483584 6.927191 4.781437 7.139258 21 C 5.098107 7.539317 5.934036 3.792138 6.104994 22 C 6.667233 9.056340 7.681599 5.252211 6.876761 23 C 8.534387 10.601975 9.426183 7.158945 8.404598 24 C 7.540967 9.349091 8.112697 5.997793 7.735998 25 C 8.418679 10.234397 9.077787 6.946200 8.405844 26 H 2.173086 2.573213 2.558697 3.290503 0.991295 27 H 3.833427 2.172148 2.562774 4.887303 4.661912 28 H 4.204914 2.166058 2.830256 4.522316 4.227991 29 H 6.702465 8.634939 7.078821 5.394126 7.887246 30 H 6.087788 8.508329 6.898916 5.120104 7.306866 31 H 7.914895 10.364241 9.101989 6.694316 7.807692 32 H 2.718487 5.438255 3.879268 2.087972 3.903205 33 H 3.111531 5.896042 4.458774 2.075760 3.618779 34 H 6.427919 8.126217 6.754253 4.840483 7.089486 35 H 3.925099 5.798374 4.237096 2.602540 5.110106 36 H 7.099159 9.459313 7.897356 5.649960 7.894610 37 H 5.221047 7.898733 6.313751 4.032900 6.071242 38 H 7.691178 9.240909 8.045953 6.129590 7.978911 39 H 9.218832 10.833625 9.763751 7.759326 9.143558 6 7 8 9 10 6 O 0.000000 7 O 2.493022 0.000000 8 O 9.488316 8.801138 0.000000 9 O 8.217584 8.218670 2.642915 0.000000 10 O 7.632033 6.728174 3.202430 3.555739 0.000000 11 O 4.065869 5.070541 7.183468 5.297639 5.278102 12 O 2.594674 2.631339 9.587897 8.540478 7.023790 13 O 9.843790 9.321136 4.332999 4.280780 3.035395 14 O 12.905157 11.712795 7.492431 8.547341 6.071325 15 N 9.924904 8.869062 3.582416 4.791817 2.353604 16 N 11.228318 10.307431 5.638265 6.341123 4.184941 17 C 6.161322 6.021353 4.546296 3.228113 2.409294 18 C 8.960120 7.994066 2.384582 3.627129 1.417480 19 C 6.992796 6.519534 3.078980 2.415214 1.427184 20 C 9.327653 8.701475 1.414175 2.468134 2.396081 21 C 8.265934 7.990227 2.424320 1.427169 2.366675 22 C 10.226714 9.407488 4.387971 4.979791 2.979740 23 C 11.950556 10.770262 6.304704 7.413042 4.905151 24 C 10.627002 9.286773 4.418407 6.026716 3.307418 25 C 11.587982 10.201160 5.682536 7.193662 4.453184 26 H 3.759103 3.813075 8.691272 7.542233 5.931255 27 H 0.972014 2.849830 8.977646 7.655865 7.411560 28 H 3.374406 0.972704 8.610008 8.257060 6.363266 29 H 9.210417 8.754717 0.976717 1.990611 3.638871 30 H 8.916283 9.071687 3.177331 0.969204 4.295532 31 H 11.598592 10.832631 6.333425 6.730494 4.864364 32 H 6.029334 6.307799 4.869837 2.965835 3.347722 33 H 6.855263 6.688354 4.987501 3.794195 2.593610 34 H 9.180344 7.999121 2.331763 4.185068 2.069045 35 H 6.531413 6.024268 3.013782 2.461801 2.080799 36 H 10.314988 9.734993 2.081664 3.060053 3.236146 37 H 8.649576 8.512634 3.322264 2.092757 2.849082 38 H 10.495615 9.005058 4.233683 6.143316 3.431438 39 H 12.228207 10.674735 6.438651 8.135203 5.306831 11 12 13 14 15 11 O 0.000000 12 O 4.080634 0.000000 13 O 6.542559 8.959688 0.000000 14 O 10.276145 11.385591 4.569197 0.000000 15 N 7.376492 9.058591 2.308740 4.061969 0.000000 16 N 8.299447 9.972781 2.283822 2.286885 2.335497 17 C 3.010244 5.732780 3.771461 7.638998 4.407668 18 C 6.554851 8.429108 2.799313 5.525017 1.466895 19 C 4.321947 6.757131 3.426278 7.223711 3.482897 20 C 6.603962 9.118047 2.923540 6.427503 2.564550 21 C 5.224957 8.156945 2.955160 7.170124 3.462149 22 C 7.255610 9.214013 1.222342 3.591670 1.402125 23 C 9.342246 10.583310 3.619243 1.218516 2.846576 24 C 8.435255 9.629706 3.549736 3.575946 1.383377 25 C 9.340470 10.357850 4.070445 2.395415 2.408989 26 H 3.137700 1.771738 7.461350 9.977748 7.827919 27 H 3.931516 3.395153 9.675582 12.951326 9.749060 28 H 5.393918 2.828173 8.976863 11.047568 8.376346 29 H 6.854829 9.529476 4.742905 8.289380 4.368206 30 H 5.758086 9.243562 4.398291 8.768552 5.233465 31 H 8.458368 10.272128 2.471270 2.481553 3.242305 32 H 2.521994 5.940186 4.370319 8.526188 5.272642 33 H 3.483345 6.073043 3.106804 6.907263 4.123972 34 H 7.195214 8.749665 3.843994 5.920957 2.052187 35 H 4.378151 6.637327 4.471517 8.102279 4.214958 36 H 7.367812 10.017385 2.677763 6.037418 2.637399 37 H 5.231946 8.352402 2.325628 6.829479 3.570712 38 H 8.648398 9.640437 4.385785 4.508225 2.081268 39 H 10.221086 10.944418 5.152092 2.703879 3.389871 16 17 18 19 20 16 N 0.000000 17 C 5.559484 0.000000 18 C 3.691920 3.594213 0.000000 19 C 5.144300 1.512932 2.341420 0.000000 20 C 4.405877 3.735515 1.547887 2.406905 0.000000 21 C 4.963536 2.535374 2.432089 1.537528 1.548317 22 C 1.378871 4.382696 2.474804 3.827900 3.093517 23 C 1.414372 6.598414 4.309344 6.074880 5.253272 24 C 2.675286 5.545927 2.464406 4.611488 3.700770 25 C 2.385628 6.520415 3.728224 5.762890 4.875120 26 H 8.500603 4.480636 7.341097 5.688018 8.010700 27 H 11.179956 5.933607 8.680100 6.652100 8.919668 28 H 9.773513 5.936934 7.603914 6.359297 8.461179 29 H 6.320531 4.467458 3.109466 3.112097 1.920071 30 H 6.535359 3.839672 4.237631 3.213818 2.910127 31 H 1.014324 5.879254 4.492345 5.662132 5.025358 32 H 6.367889 1.093587 4.380112 2.144719 4.172772 33 H 4.837777 1.094083 3.668965 2.146680 3.919616 34 H 4.386674 4.359805 1.094586 3.005391 2.145484 35 H 6.100220 2.147916 2.876072 1.099614 2.857602 36 H 4.045271 4.492567 2.205624 3.337227 1.097123 37 H 4.551614 2.623997 2.945649 2.178700 2.181348 38 H 3.757093 5.816929 2.576414 4.733257 3.850154 39 H 3.376611 7.450946 4.588868 6.665119 5.777820 21 22 23 24 25 21 C 0.000000 22 C 3.593672 0.000000 23 C 6.036574 2.519214 0.000000 24 C 4.755299 2.420407 2.429355 0.000000 25 C 5.868879 2.848179 1.454550 1.349214 0.000000 26 H 6.998292 7.789688 9.211341 8.503296 9.159767 27 H 7.846524 10.096766 11.942860 10.503011 11.541049 28 H 7.875739 8.952782 10.137772 8.682307 9.534689 29 H 2.316490 5.013198 7.107521 5.315918 6.574666 30 H 1.962101 5.228340 7.686496 6.516233 7.603370 31 H 5.389162 2.028667 2.071769 3.689548 3.305721 32 H 2.728491 5.161692 7.497441 6.485822 7.479144 33 H 2.838206 3.792800 5.951274 5.284794 6.085424 34 H 3.228209 3.339878 4.713223 2.463733 3.812677 35 H 2.157533 4.783008 6.924405 5.194657 6.437167 36 H 2.217300 2.868023 4.936793 3.752936 4.740342 37 H 1.090673 3.265108 5.783702 4.947045 5.883508 38 H 5.001629 3.361244 3.431870 1.084570 2.131414 39 H 6.842866 3.929829 2.186884 2.125488 1.081723 26 27 28 29 30 26 H 0.000000 27 H 4.301644 0.000000 28 H 3.785705 3.751280 0.000000 29 H 8.672373 8.628877 8.671395 0.000000 30 H 8.166565 8.348425 9.135162 2.504716 0.000000 31 H 8.705282 11.576963 10.329591 6.930453 6.813414 32 H 4.755480 5.703820 6.385641 4.573026 3.444756 33 H 4.595478 6.737536 6.519003 5.025286 4.236578 34 H 7.836077 8.874733 7.569157 3.187545 4.870955 35 H 5.829724 6.087733 5.940222 2.899035 3.404609 36 H 8.806407 9.920570 9.476130 2.559643 3.179722 37 H 7.021551 8.296522 8.391355 3.253497 2.196209 38 H 8.682038 10.336573 8.387551 5.168955 6.730971 39 H 9.836867 12.208369 9.948998 7.369224 8.579321 31 32 33 34 35 31 H 0.000000 32 H 6.599603 0.000000 33 H 5.030305 1.793656 0.000000 34 H 5.284986 5.142650 4.585882 0.000000 35 H 6.685939 2.523092 3.052321 3.190700 0.000000 36 H 4.574228 4.877295 4.470319 2.823340 3.909535 37 H 4.789115 2.746411 2.535078 3.920551 3.039323 38 H 4.770883 6.755168 5.746035 2.102019 5.097639 39 H 4.219103 8.438640 7.056998 4.473975 7.254612 36 37 38 39 36 H 0.000000 37 H 2.405066 0.000000 38 H 4.084829 5.407290 0.000000 39 H 5.669023 6.923535 2.488192 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.811223 -0.063333 -1.012303 2 15 0 -5.102137 -0.823312 0.659668 3 8 0 -3.749809 0.017274 0.366784 4 8 0 -1.372879 0.066578 -0.330509 5 8 0 -2.904621 -1.591837 -1.436195 6 8 0 -6.293199 0.224811 0.484458 7 8 0 -5.064599 -1.035582 2.249992 8 8 0 2.683616 3.088027 1.601112 9 8 0 1.097779 3.700366 -0.422539 10 8 0 1.335401 0.330671 0.687404 11 8 0 -3.162206 0.974058 -1.998847 12 8 0 -5.218635 -2.042626 -0.176132 13 8 0 3.327027 0.241233 -1.601493 14 8 0 6.099262 -3.230010 -0.532499 15 7 0 3.619924 -0.233293 0.638890 16 7 0 4.703414 -1.482668 -1.010248 17 6 0 -0.338102 0.860139 -0.962976 18 6 0 2.632070 0.766498 1.058824 19 6 0 0.589865 1.398566 0.103766 20 6 0 2.822735 2.200731 0.508755 21 6 0 1.631036 2.377210 -0.463868 22 6 0 3.839034 -0.445660 -0.729629 23 6 0 5.359815 -2.357063 -0.113021 24 6 0 4.198158 -1.062655 1.583101 25 6 0 5.036769 -2.074206 1.276710 26 1 0 -3.779182 -1.999047 -1.208183 27 1 0 -6.031874 1.139658 0.683390 28 1 0 -4.410239 -1.705503 2.512995 29 1 0 2.145975 3.830825 1.264707 30 1 0 1.513265 4.219977 -1.127331 31 1 0 4.882807 -1.637789 -1.996458 32 1 0 -0.794697 1.691165 -1.507815 33 1 0 0.220705 0.219627 -1.651814 34 1 0 2.715253 0.821729 2.148847 35 1 0 0.002880 1.917765 0.875149 36 1 0 3.795163 2.323449 0.015802 37 1 0 1.922344 2.090401 -1.475030 38 1 0 3.930988 -0.830364 2.608261 39 1 0 5.478273 -2.695548 2.044259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3206458 0.0788546 0.0718083 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2757.4929478928 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45094228 A.U. after 12 cycles Convg = 0.6197D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004863076 RMS 0.000505315 Step number 32 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.09D-01 RLast= 2.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00209 0.00268 0.00322 0.00517 Eigenvalues --- 0.00959 0.01159 0.01443 0.02093 0.02441 Eigenvalues --- 0.02488 0.02599 0.02631 0.02672 0.02791 Eigenvalues --- 0.02806 0.02855 0.03447 0.03577 0.04203 Eigenvalues --- 0.04384 0.04695 0.05184 0.05331 0.05400 Eigenvalues --- 0.05441 0.05538 0.05621 0.05801 0.05965 Eigenvalues --- 0.06058 0.06560 0.06851 0.07612 0.07907 Eigenvalues --- 0.08667 0.10517 0.11622 0.13449 0.13923 Eigenvalues --- 0.14637 0.14928 0.15033 0.15271 0.15725 Eigenvalues --- 0.15906 0.15975 0.16002 0.16035 0.16188 Eigenvalues --- 0.16284 0.16646 0.17337 0.17858 0.18212 Eigenvalues --- 0.19580 0.19688 0.21345 0.21583 0.22169 Eigenvalues --- 0.22184 0.22245 0.22436 0.22899 0.23663 Eigenvalues --- 0.24248 0.24587 0.25028 0.25515 0.26047 Eigenvalues --- 0.28064 0.28439 0.30703 0.33642 0.33892 Eigenvalues --- 0.34200 0.34293 0.34331 0.34798 0.37021 Eigenvalues --- 0.37369 0.38779 0.41663 0.44037 0.45350 Eigenvalues --- 0.48541 0.49307 0.50276 0.51157 0.51437 Eigenvalues --- 0.52301 0.53387 0.54364 0.56804 0.57548 Eigenvalues --- 0.61048 0.61116 0.62996 0.65898 0.76778 Eigenvalues --- 0.77144 0.78270 0.88514 0.92778 0.93720 Eigenvalues --- 0.95013 0.98772 0.99357 1.00235 1.01617 Eigenvalues --- 1.031421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.439 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.79174 0.63969 -0.64262 0.21119 Cosine: 0.779 > 0.710 Length: 1.081 GDIIS step was calculated using 4 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.02070545 RMS(Int)= 0.00011746 Iteration 2 RMS(Cart)= 0.00030643 RMS(Int)= 0.00002109 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15608 0.00169 0.00166 -0.00036 0.00129 3.15737 R2 3.01798 -0.00032 0.00027 -0.00062 -0.00034 3.01763 R3 3.00266 0.00046 -0.00043 0.00020 -0.00023 3.00243 R4 2.78543 0.00061 0.00014 0.00050 0.00064 2.78607 R5 3.05946 0.00129 -0.00030 0.00147 0.00117 3.06064 R6 3.01640 -0.00207 -0.00019 -0.00154 -0.00173 3.01467 R7 3.03276 -0.00086 0.00002 -0.00127 -0.00125 3.03151 R8 2.80219 0.00067 0.00063 0.00015 0.00078 2.80297 R9 2.73881 -0.00038 0.00035 -0.00042 -0.00007 2.73873 R10 1.87328 0.00175 0.00118 0.00084 0.00203 1.87530 R11 1.83684 0.00014 0.00028 0.00020 0.00047 1.83731 R12 1.83814 0.00006 0.00035 0.00002 0.00037 1.83852 R13 2.67240 0.00082 0.00013 0.00224 0.00237 2.67477 R14 1.84573 0.00015 0.00018 0.00036 0.00054 1.84626 R15 2.69696 0.00014 -0.00028 -0.00025 -0.00053 2.69643 R16 1.83153 0.00026 0.00026 0.00002 0.00028 1.83181 R17 2.67865 -0.00010 -0.00123 0.00024 -0.00101 2.67764 R18 2.69699 0.00103 0.00094 0.00175 0.00272 2.69971 R19 2.30989 0.00032 0.00002 -0.00021 -0.00019 2.30970 R20 2.30266 0.00010 -0.00013 -0.00001 -0.00014 2.30252 R21 2.77203 0.00050 0.00133 -0.00058 0.00075 2.77277 R22 2.64963 -0.00059 -0.00003 -0.00001 -0.00004 2.64959 R23 2.61420 -0.00005 0.00005 0.00014 0.00019 2.61439 R24 2.60569 0.00025 0.00021 0.00048 0.00070 2.60638 R25 2.67278 -0.00010 0.00026 -0.00020 0.00006 2.67284 R26 1.91680 -0.00003 0.00014 0.00001 0.00015 1.91694 R27 2.85903 -0.00009 0.00017 -0.00053 -0.00036 2.85867 R28 2.06658 0.00010 0.00007 0.00014 0.00021 2.06679 R29 2.06752 0.00005 -0.00016 0.00014 -0.00003 2.06749 R30 2.92508 -0.00028 -0.00021 -0.00121 -0.00146 2.92363 R31 2.06847 -0.00002 -0.00009 0.00013 0.00004 2.06850 R32 2.90551 -0.00031 0.00052 -0.00049 0.00007 2.90558 R33 2.07797 -0.00016 -0.00019 -0.00030 -0.00049 2.07748 R34 2.92590 -0.00029 0.00062 -0.00109 -0.00048 2.92541 R35 2.07326 -0.00022 -0.00006 -0.00025 -0.00031 2.07295 R36 2.06107 0.00005 0.00015 0.00032 0.00048 2.06155 R37 2.74870 0.00023 0.00042 0.00064 0.00106 2.74977 R38 2.54965 0.00007 -0.00003 -0.00005 -0.00008 2.54956 R39 2.04954 -0.00003 0.00019 -0.00001 0.00017 2.04972 R40 2.04416 -0.00007 0.00014 -0.00007 0.00007 2.04423 A1 1.72106 -0.00065 -0.00121 -0.00032 -0.00154 1.71952 A2 1.80666 0.00168 0.00286 -0.00198 0.00088 1.80754 A3 1.96588 -0.00042 -0.00118 0.00182 0.00065 1.96652 A4 1.81840 -0.00042 -0.00058 0.00222 0.00163 1.82003 A5 2.02967 -0.00010 -0.00085 -0.00039 -0.00124 2.02843 A6 2.07656 -0.00003 0.00097 -0.00133 -0.00036 2.07620 A7 1.83640 0.00014 0.00148 0.00066 0.00214 1.83854 A8 1.80123 -0.00053 0.00027 -0.00138 -0.00111 1.80012 A9 1.97206 0.00099 0.00040 -0.00097 -0.00057 1.97149 A10 1.78552 -0.00011 -0.00114 -0.00026 -0.00140 1.78412 A11 2.00362 -0.00047 -0.00007 0.00077 0.00070 2.00432 A12 2.03937 -0.00010 -0.00080 0.00104 0.00024 2.03961 A13 2.20649 0.00486 0.00486 0.00054 0.00540 2.21189 A14 2.09586 0.00044 0.00046 0.00171 0.00217 2.09803 A15 1.96672 0.00012 -0.00065 0.00056 -0.00009 1.96662 A16 1.97680 0.00012 -0.00040 0.00079 0.00039 1.97719 A17 1.95494 0.00021 0.00119 -0.00008 0.00112 1.95605 A18 1.83928 -0.00006 -0.00165 0.00230 0.00065 1.83993 A19 1.89211 -0.00016 -0.00047 0.00100 0.00053 1.89264 A20 1.93366 -0.00034 0.00172 -0.00181 0.00008 1.93374 A21 2.08046 0.00024 0.00048 -0.00008 0.00038 2.08084 A22 2.08829 -0.00025 -0.00010 -0.00017 -0.00029 2.08801 A23 2.10605 0.00003 -0.00006 0.00011 0.00004 2.10609 A24 2.24820 -0.00007 0.00014 -0.00005 0.00009 2.24829 A25 2.00839 -0.00000 -0.00019 -0.00020 -0.00040 2.00799 A26 2.02657 0.00007 0.00007 0.00023 0.00030 2.02687 A27 1.90190 0.00018 -0.00044 0.00060 0.00017 1.90207 A28 1.91282 -0.00002 -0.00013 -0.00002 -0.00014 1.91268 A29 1.89533 -0.00017 -0.00014 -0.00049 -0.00064 1.89470 A30 1.91445 -0.00013 0.00014 -0.00027 -0.00013 1.91432 A31 1.91664 0.00020 0.00053 0.00150 0.00203 1.91867 A32 1.92245 -0.00007 0.00003 -0.00130 -0.00128 1.92117 A33 1.90865 -0.00027 0.00102 -0.00169 -0.00069 1.90796 A34 1.88016 0.00015 0.00034 0.00040 0.00078 1.88094 A35 1.92407 0.00008 -0.00055 0.00152 0.00096 1.92503 A36 2.03403 0.00026 -0.00043 0.00061 0.00015 2.03418 A37 1.84242 -0.00010 -0.00063 -0.00005 -0.00067 1.84175 A38 1.87315 -0.00012 0.00017 -0.00066 -0.00048 1.87267 A39 1.92033 0.00001 -0.00013 -0.00049 -0.00067 1.91966 A40 1.84783 -0.00002 0.00099 -0.00148 -0.00038 1.84745 A41 1.92333 -0.00009 -0.00122 -0.00018 -0.00141 1.92192 A42 1.96228 -0.00007 -0.00024 0.00054 0.00024 1.96253 A43 1.91265 0.00010 -0.00017 0.00076 0.00061 1.91326 A44 1.89645 0.00006 0.00078 0.00078 0.00155 1.89800 A45 1.86999 0.00007 0.00057 -0.00061 -0.00004 1.86995 A46 1.91558 -0.00011 0.00032 0.00032 0.00063 1.91622 A47 1.94344 -0.00006 -0.00057 -0.00108 -0.00164 1.94180 A48 1.80703 0.00020 0.00028 0.00048 0.00079 1.80782 A49 1.95249 0.00004 -0.00043 0.00145 0.00099 1.95348 A50 1.96838 -0.00012 -0.00006 -0.00045 -0.00053 1.96786 A51 1.90329 0.00012 -0.00017 0.00162 0.00141 1.90470 A52 1.95527 -0.00014 0.00073 -0.00140 -0.00070 1.95457 A53 1.95029 -0.00003 -0.00102 0.00060 -0.00039 1.94989 A54 1.78927 0.00005 0.00092 0.00006 0.00108 1.79035 A55 1.93452 0.00004 -0.00078 -0.00021 -0.00100 1.93352 A56 1.92500 -0.00004 0.00045 -0.00070 -0.00028 1.92471 A57 2.14791 0.00002 -0.00007 -0.00006 -0.00013 2.14778 A58 2.14129 -0.00015 0.00005 0.00010 0.00015 2.14144 A59 1.99381 0.00014 0.00003 -0.00002 0.00002 1.99382 A60 2.10150 0.00008 0.00007 0.00014 0.00021 2.10172 A61 2.21806 -0.00001 0.00016 -0.00020 -0.00003 2.21802 A62 1.96362 -0.00007 -0.00024 0.00005 -0.00018 1.96344 A63 2.15830 0.00006 0.00022 0.00004 0.00026 2.15856 A64 1.99740 0.00007 0.00001 0.00025 0.00026 1.99766 A65 2.12744 -0.00012 -0.00022 -0.00028 -0.00051 2.12693 A66 2.09533 -0.00008 -0.00001 -0.00011 -0.00012 2.09521 A67 2.06644 0.00005 -0.00015 -0.00006 -0.00021 2.06623 A68 2.12140 0.00003 0.00016 0.00017 0.00033 2.12172 D1 -2.48138 -0.00067 -0.00124 -0.01762 -0.01887 -2.50025 D2 -0.61498 -0.00091 -0.00156 -0.01584 -0.01740 -0.63238 D3 1.65043 0.00003 0.00101 -0.01780 -0.01678 1.63364 D4 -2.45212 0.00090 -0.00582 0.02001 0.01419 -2.43794 D5 1.97433 -0.00059 -0.00833 0.02169 0.01335 1.98769 D6 -0.34732 -0.00009 -0.00844 0.02181 0.01337 -0.33395 D7 0.56842 0.00083 -0.01323 0.01015 -0.00309 0.56533 D8 2.36057 0.00054 -0.01384 0.00986 -0.00397 2.35660 D9 -1.62799 -0.00003 -0.01480 0.01034 -0.00445 -1.63245 D10 -1.83738 0.00018 0.00773 0.01886 0.02659 -1.81079 D11 2.58012 0.00044 0.00839 0.01942 0.02781 2.60793 D12 0.36152 0.00032 0.00896 0.01969 0.02864 0.39016 D13 -0.49549 0.00047 0.00218 0.00061 0.00280 -0.49270 D14 1.38166 -0.00010 0.00253 -0.00076 0.00177 1.38343 D15 -2.67473 -0.00060 0.00062 0.00085 0.00147 -2.67326 D16 -1.30050 -0.00059 0.00610 0.00136 0.00746 -1.29304 D17 3.07864 -0.00054 0.00480 0.00117 0.00597 3.08460 D18 0.87486 0.00022 0.00630 -0.00029 0.00602 0.88088 D19 2.64488 -0.00038 -0.00418 -0.00693 -0.01111 2.63377 D20 0.54982 -0.00032 -0.00400 -0.00696 -0.01096 0.53885 D21 -1.55099 -0.00013 -0.00387 -0.00506 -0.00894 -1.55992 D22 -2.40270 0.00010 0.00413 -0.00163 0.00248 -2.40023 D23 -0.45181 0.00031 0.00490 -0.00123 0.00368 -0.44813 D24 1.74031 0.00003 0.00464 -0.00236 0.00228 1.74259 D25 -2.66503 0.00016 0.00132 0.00887 0.01023 -2.65480 D26 1.64991 0.00010 -0.00008 0.00861 0.00848 1.65839 D27 -0.52032 0.00028 -0.00046 0.01014 0.00968 -0.51064 D28 -2.36159 -0.00022 0.00967 -0.00998 -0.00033 -2.36192 D29 -0.13535 0.00002 0.01005 -0.01008 -0.00006 -0.13541 D30 1.90338 0.00001 0.01015 -0.00981 0.00033 1.90371 D31 2.55949 -0.00016 -0.01122 0.00838 -0.00283 2.55666 D32 0.43497 -0.00007 -0.01145 0.00890 -0.00252 0.43245 D33 -1.61271 -0.00009 -0.01229 0.00889 -0.00341 -1.61613 D34 1.17031 0.00015 0.00005 0.00266 0.00273 1.17303 D35 -0.96641 -0.00002 -0.00092 0.00306 0.00213 -0.96428 D36 -3.04314 0.00005 -0.00042 0.00357 0.00314 -3.04000 D37 -1.83346 0.00004 -0.00224 0.00387 0.00164 -1.83182 D38 2.31301 -0.00013 -0.00321 0.00426 0.00104 2.31405 D39 0.23628 -0.00006 -0.00272 0.00477 0.00205 0.23833 D40 0.11029 -0.00010 -0.00106 0.00086 -0.00020 0.11010 D41 -3.05131 0.00005 0.00011 0.00185 0.00198 -3.04933 D42 3.11262 -0.00001 0.00126 -0.00038 0.00088 3.11350 D43 -0.04898 0.00013 0.00243 0.00061 0.00305 -0.04593 D44 3.05093 0.00005 0.00128 -0.00168 -0.00038 3.05055 D45 -0.10070 0.00007 0.00091 -0.00116 -0.00023 -0.10094 D46 0.04922 -0.00008 -0.00106 -0.00044 -0.00151 0.04771 D47 -3.10241 -0.00005 -0.00144 0.00008 -0.00136 -3.10377 D48 -3.13630 0.00005 -0.00097 0.00030 -0.00067 -3.13697 D49 0.02522 -0.00010 -0.00214 -0.00069 -0.00283 0.02239 D50 -0.00332 0.00001 -0.00040 -0.00182 -0.00222 -0.00554 D51 -3.12499 -0.00014 -0.00157 -0.00281 -0.00438 -3.12937 D52 -3.14151 0.00003 0.00154 -0.00144 0.00010 -3.14141 D53 0.00195 0.00000 0.00032 0.00049 0.00081 0.00276 D54 0.00877 0.00007 0.00097 0.00069 0.00166 0.01043 D55 -3.13096 0.00005 -0.00025 0.00263 0.00238 -3.12858 D56 1.19448 0.00004 -0.00087 0.00508 0.00418 1.19866 D57 -3.03383 -0.00002 0.00013 0.00325 0.00341 -3.03042 D58 -0.92289 0.00008 0.00083 0.00513 0.00596 -0.91693 D59 -2.99465 0.00005 -0.00120 0.00527 0.00402 -2.99063 D60 -0.93978 -0.00001 -0.00021 0.00343 0.00326 -0.93652 D61 1.17116 0.00009 0.00049 0.00531 0.00581 1.17697 D62 -0.87956 0.00001 -0.00075 0.00443 0.00365 -0.87591 D63 1.17531 -0.00005 0.00025 0.00260 0.00288 1.17819 D64 -2.99694 0.00005 0.00095 0.00448 0.00543 -2.99150 D65 1.80992 0.00006 -0.00380 0.00724 0.00344 1.81336 D66 -0.21432 0.00006 -0.00453 0.00691 0.00237 -0.21195 D67 -2.33872 0.00006 -0.00440 0.00638 0.00199 -2.33674 D68 -2.32175 0.00000 -0.00249 0.00576 0.00327 -2.31848 D69 1.93719 0.00000 -0.00322 0.00543 0.00220 1.93940 D70 -0.18721 0.00000 -0.00308 0.00490 0.00182 -0.18539 D71 -0.26172 -0.00005 -0.00343 0.00559 0.00215 -0.25957 D72 -2.28596 -0.00005 -0.00416 0.00526 0.00109 -2.28487 D73 1.87282 -0.00005 -0.00402 0.00473 0.00070 1.87352 D74 -2.61889 0.00015 0.00691 -0.00338 0.00352 -2.61538 D75 -0.54388 0.00007 0.00814 -0.00423 0.00390 -0.53998 D76 1.51018 0.00007 0.00881 -0.00511 0.00371 1.51389 D77 1.56695 0.00019 0.00658 -0.00213 0.00444 1.57139 D78 -2.64121 0.00011 0.00781 -0.00299 0.00482 -2.63639 D79 -0.58716 0.00011 0.00848 -0.00386 0.00463 -0.58252 D80 -0.55326 0.00006 0.00642 -0.00398 0.00244 -0.55082 D81 1.52176 -0.00001 0.00765 -0.00484 0.00282 1.52459 D82 -2.70737 -0.00001 0.00832 -0.00571 0.00263 -2.70473 D83 0.49529 -0.00001 -0.00231 0.00030 -0.00200 0.49329 D84 -1.54284 -0.00012 -0.00296 -0.00100 -0.00395 -1.54679 D85 2.67953 -0.00018 -0.00276 -0.00048 -0.00324 2.67629 D86 2.48698 0.00012 -0.00138 -0.00002 -0.00138 2.48560 D87 0.44885 0.00001 -0.00203 -0.00132 -0.00332 0.44553 D88 -1.61196 -0.00005 -0.00183 -0.00080 -0.00262 -1.61458 D89 -1.68249 0.00023 -0.00176 0.00180 0.00004 -1.68245 D90 2.56257 0.00013 -0.00242 0.00049 -0.00190 2.56066 D91 0.50175 0.00007 -0.00221 0.00102 -0.00120 0.50056 D92 3.13743 0.00004 -0.00005 0.00187 0.00183 3.13925 D93 -0.01128 0.00002 -0.00062 0.00173 0.00111 -0.01016 D94 -0.00618 0.00007 0.00127 -0.00022 0.00105 -0.00513 D95 3.12830 0.00005 0.00070 -0.00036 0.00034 3.12864 D96 -0.01900 -0.00003 -0.00094 0.00023 -0.00070 -0.01970 D97 3.12994 -0.00001 -0.00035 0.00038 0.00003 3.12997 D98 3.13336 -0.00006 -0.00054 -0.00033 -0.00086 3.13250 D99 -0.00089 -0.00004 0.00006 -0.00018 -0.00012 -0.00102 Item Value Threshold Converged? Maximum Force 0.004863 0.002500 NO RMS Force 0.000505 0.001667 YES Maximum Displacement 0.118070 0.010000 NO RMS Displacement 0.020710 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.941368 0.000000 3 O 1.670810 1.619620 0.000000 4 O 1.596864 3.966843 2.476343 0.000000 5 O 1.588817 3.147833 2.561474 2.515139 0.000000 6 O 3.792956 1.595297 2.556410 4.985498 4.298934 7 O 4.091110 1.604205 2.525448 4.651550 4.334215 8 O 6.854316 8.751879 7.222178 5.420034 7.906997 9 O 5.456096 7.728166 6.119436 4.396781 6.719853 10 O 4.501529 6.546787 5.100031 2.907871 5.128615 11 O 1.474327 3.747961 2.619991 2.608444 2.639359 12 O 3.240255 1.483267 2.587920 4.401360 2.696997 13 O 6.181134 8.809174 7.349900 4.874804 6.521583 14 O 9.473446 11.549919 10.414046 8.168175 9.216304 15 N 6.645374 8.755733 7.376453 5.096039 6.996307 16 N 7.653188 9.993784 8.697959 6.307589 7.642653 17 C 2.641823 5.309002 3.752141 1.449276 3.590049 18 C 5.884327 7.909449 6.455422 4.298180 6.526782 19 C 3.864497 6.128289 4.548677 2.411417 4.856841 20 C 6.258569 8.476391 6.914099 4.782158 7.149535 21 C 5.096192 7.528159 5.918753 3.792043 6.114899 22 C 6.673392 9.076081 7.682820 5.254171 6.898625 23 C 8.539588 10.629779 9.429795 7.158729 8.424725 24 C 7.544367 9.366389 8.111573 5.998668 7.750998 25 C 8.423097 10.258408 9.079628 6.946596 8.423029 26 H 2.173704 2.589263 2.559314 3.291308 0.992368 27 H 3.818825 2.171756 2.564788 4.876919 4.656609 28 H 4.219055 2.166343 2.826101 4.541662 4.262345 29 H 6.702244 8.614620 7.061523 5.398546 7.895213 30 H 6.079656 8.480782 6.874612 5.116741 7.310376 31 H 7.919298 10.389701 9.104389 6.692491 7.829275 32 H 2.717812 5.432430 3.871421 2.087919 3.908974 33 H 3.116716 5.908859 4.459293 2.075255 3.635231 34 H 6.430220 8.128539 6.747269 4.844133 7.100276 35 H 3.917931 5.777206 4.215423 2.600396 5.107810 36 H 7.097485 9.453775 7.884357 5.649159 7.906035 37 H 5.219598 7.893067 6.301095 4.031580 6.084536 38 H 7.693656 9.254068 8.043056 6.130920 7.990764 39 H 9.223087 10.859136 9.766192 7.759677 9.159525 6 7 8 9 10 6 O 0.000000 7 O 2.490390 0.000000 8 O 9.461895 8.785104 0.000000 9 O 8.173573 8.187684 2.642325 0.000000 10 O 7.626104 6.742416 3.204857 3.556416 0.000000 11 O 4.045333 5.067170 7.183628 5.293839 5.277940 12 O 2.594810 2.631308 9.589443 8.538286 7.039251 13 O 9.838809 9.347424 4.332832 4.284384 3.037785 14 O 12.919849 11.764745 7.492649 8.550249 6.070079 15 N 9.923399 8.894429 3.582094 4.792179 2.352924 16 N 11.234441 10.348456 5.638547 6.344356 4.184875 17 C 6.146202 6.026875 4.550686 3.231874 2.409734 18 C 8.949816 8.004167 2.384898 3.625833 1.416946 19 C 6.970456 6.513818 3.083777 2.416232 1.428623 20 C 9.302975 8.695005 1.415428 2.467109 2.395706 21 C 8.234452 7.977551 2.425648 1.426891 2.367488 22 C 10.227106 9.439383 4.387589 4.982152 2.980785 23 C 11.962244 10.816966 6.304688 7.415410 4.904325 24 C 10.632365 9.319149 4.417469 6.026304 3.305899 25 C 11.599415 10.243620 5.681561 7.194190 4.451758 26 H 3.764719 3.837760 8.697100 7.545107 5.940634 27 H 0.972264 2.848336 8.942531 7.598370 7.397487 28 H 3.372746 0.972902 8.597878 8.234053 6.383212 29 H 9.173867 8.726042 0.977001 1.990211 3.640638 30 H 8.863456 9.036656 3.181751 0.969350 4.296514 31 H 11.602931 10.873947 6.334353 6.734641 4.863687 32 H 6.003539 6.301513 4.874752 2.970208 3.348276 33 H 6.848385 6.707569 4.991775 3.800760 2.593870 34 H 9.172641 8.007513 2.330652 4.182400 2.069270 35 H 6.499712 5.999882 3.022352 2.464162 2.080849 36 H 10.289353 9.731474 2.081487 3.058571 3.235454 37 H 8.619951 8.507861 3.323077 2.092439 2.850981 38 H 10.500236 9.032173 4.232722 6.141833 3.429779 39 H 12.243514 10.720556 6.437529 8.135298 5.305225 11 12 13 14 15 11 O 0.000000 12 O 4.093450 0.000000 13 O 6.542268 8.996140 0.000000 14 O 10.274116 11.429202 4.569648 0.000000 15 N 7.374741 9.083665 2.308556 4.062385 0.000000 16 N 8.297964 10.013493 2.284158 2.286988 2.335800 17 C 3.008849 5.748736 3.771923 7.635516 4.405956 18 C 6.552626 8.443200 2.799781 5.525731 1.467289 19 C 4.317875 6.762851 3.429283 7.224226 3.483853 20 C 6.599403 9.126089 2.922452 6.428683 2.564341 21 C 5.219346 8.164154 2.958949 7.173492 3.463699 22 C 7.254875 9.249501 1.222242 3.592119 1.402104 23 C 9.340848 10.623257 3.619579 1.218442 2.847045 24 C 8.433941 9.654705 3.549699 3.576212 1.383477 25 C 9.339453 10.390121 4.070720 2.395846 2.409203 26 H 3.139851 1.796508 7.485926 10.001711 7.843654 27 H 3.900517 3.395424 9.655168 12.952539 9.736879 28 H 5.397911 2.831036 9.015660 11.111910 8.410256 29 H 6.853720 9.524831 4.744803 8.291269 4.368663 30 H 5.745903 9.238593 4.402181 8.774792 5.236887 31 H 8.455083 10.315441 2.471387 2.482073 3.242508 32 H 2.518466 5.951106 4.368050 8.521367 5.270123 33 H 3.483740 6.101965 3.108158 6.902730 4.121761 34 H 7.194779 8.759206 3.843918 5.921001 2.052034 35 H 4.372643 6.626862 4.474623 8.102188 4.215989 36 H 7.361022 10.029149 2.673986 6.040014 2.637865 37 H 5.224215 8.367929 2.331448 6.835542 3.574228 38 H 8.647372 9.658063 4.385970 4.508398 2.081600 39 H 10.220320 10.975681 5.152409 2.704178 3.390202 16 17 18 19 20 16 N 0.000000 17 C 5.557184 0.000000 18 C 3.692719 3.593369 0.000000 19 C 5.145665 1.512741 2.342234 0.000000 20 C 4.406538 3.734754 1.547117 2.407777 0.000000 21 C 4.967138 2.535452 2.432042 1.537564 1.548061 22 C 1.379239 4.381766 2.475405 3.829942 3.093000 23 C 1.414404 6.595675 4.310143 6.075765 5.254151 24 C 2.675463 5.543859 2.464630 4.611894 3.700780 25 C 2.385981 6.517997 3.728564 5.763359 4.875424 26 H 8.525023 4.488283 7.350787 5.691278 8.017792 27 H 11.171849 5.907665 8.660727 6.620190 8.883870 28 H 9.827158 5.950275 7.620083 6.359682 8.461737 29 H 6.322644 4.472109 3.109420 3.115953 1.921813 30 H 6.540953 3.837991 4.239310 3.212968 2.913365 31 H 1.014403 5.875567 4.492941 5.662775 5.026348 32 H 6.363872 1.093699 4.378942 2.144538 4.171461 33 H 4.834833 1.094069 3.668109 2.147973 3.919571 34 H 4.386804 4.360484 1.094605 3.006916 2.144460 35 H 6.101338 2.147997 2.877395 1.099353 2.861020 36 H 4.046181 4.489815 2.205524 3.337109 1.096958 37 H 4.557647 2.621907 2.947027 2.178201 2.181104 38 H 3.757384 5.815369 2.576711 4.733560 3.850342 39 H 3.376906 7.448486 4.589258 6.665426 5.778251 21 22 23 24 25 21 C 0.000000 22 C 3.596715 0.000000 23 C 6.039668 2.519631 0.000000 24 C 4.756407 2.420505 2.429727 0.000000 25 C 5.870754 2.848551 1.455114 1.349170 0.000000 26 H 7.004863 7.812498 9.234219 8.518146 9.178281 27 H 7.801985 10.083419 11.941808 10.499420 11.542362 28 H 7.871656 8.996244 10.196042 8.721948 9.586015 29 H 2.318009 5.014495 7.108996 5.315440 6.574576 30 H 1.962316 5.232499 7.692080 6.519667 7.607758 31 H 5.393030 2.028808 2.072045 3.689784 3.306317 32 H 2.727121 5.158879 7.493453 6.483358 7.476060 33 H 2.841367 3.791738 5.947543 5.281837 6.082005 34 H 3.227459 3.339822 4.713358 2.463392 3.812278 35 H 2.158521 4.784986 6.924804 5.194742 6.437033 36 H 2.216572 2.866582 4.938819 3.754521 4.742288 37 H 1.090925 3.270315 5.789384 4.950481 5.888033 38 H 5.002047 3.361540 3.432209 1.084663 2.131152 39 H 6.844510 3.930242 2.187286 2.125668 1.081758 26 27 28 29 30 26 H 0.000000 27 H 4.302309 0.000000 28 H 3.816822 3.749232 0.000000 29 H 8.674877 8.582800 8.647119 0.000000 30 H 8.165796 8.280296 9.110433 2.509955 0.000000 31 H 8.730323 11.565597 10.384930 6.933498 6.819577 32 H 4.760021 5.665591 6.387876 4.578702 3.440863 33 H 4.611795 6.717867 6.548409 5.030747 4.238583 34 H 7.843784 8.860563 7.580665 3.185569 4.872048 35 H 5.822426 6.049712 5.918373 2.906211 3.405599 36 H 8.815466 9.882065 9.481535 2.560928 3.183090 37 H 7.032890 8.251382 8.397927 3.254662 2.194175 38 H 8.692610 10.334738 8.419010 5.167740 6.733804 39 H 9.854241 12.214744 10.002532 7.368734 8.583652 31 32 33 34 35 31 H 0.000000 32 H 6.593890 0.000000 33 H 5.025975 1.792936 0.000000 34 H 5.285073 5.143469 4.586002 0.000000 35 H 6.686442 2.525500 3.053006 3.192955 0.000000 36 H 4.575554 4.873094 4.468249 2.823154 3.912217 37 H 4.795309 2.740314 2.537395 3.921263 3.039299 38 H 4.771219 6.753729 5.743525 2.101898 5.097594 39 H 4.219675 8.435728 7.053388 4.473687 7.254158 36 37 38 39 36 H 0.000000 37 H 2.403808 0.000000 38 H 4.086932 5.409949 0.000000 39 H 5.671398 6.927908 2.488042 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.808140 -0.095913 -1.018468 2 15 0 -5.110766 -0.805376 0.668606 3 8 0 -3.742215 0.005142 0.363161 4 8 0 -1.368306 0.037608 -0.340955 5 8 0 -2.909209 -1.628421 -1.425337 6 8 0 -6.284764 0.253850 0.457085 7 8 0 -5.087373 -0.972378 2.263922 8 8 0 2.668745 3.097328 1.587026 9 8 0 1.077213 3.690260 -0.437163 10 8 0 1.337623 0.325311 0.684173 11 8 0 -3.156349 0.932019 -2.016338 12 8 0 -5.239397 -2.046504 -0.133351 13 8 0 3.336140 0.241182 -1.602088 14 8 0 6.124019 -3.211262 -0.511200 15 7 0 3.625495 -0.222427 0.640850 16 7 0 4.720034 -1.473433 -1.000167 17 6 0 -0.335613 0.833520 -0.973784 18 6 0 2.629990 0.772973 1.054474 19 6 0 0.583636 1.385260 0.093432 20 6 0 2.811214 2.204973 0.497603 21 6 0 1.618237 2.370458 -0.474978 22 6 0 3.850018 -0.438891 -0.726128 23 6 0 5.379751 -2.339756 -0.097507 24 6 0 4.207122 -1.043616 1.590254 25 6 0 5.052666 -2.051387 1.290735 26 1 0 -3.784706 -2.030535 -1.187420 27 1 0 -6.011222 1.170545 0.630705 28 1 0 -4.441077 -1.640010 2.552205 29 1 0 2.124115 3.834776 1.249268 30 1 0 1.483295 4.208606 -1.148537 31 1 0 4.899996 -1.633672 -1.985535 32 1 0 -0.795069 1.657956 -1.526399 33 1 0 0.228857 0.191960 -1.656984 34 1 0 2.712657 0.834684 2.144207 35 1 0 -0.010179 1.900695 0.861733 36 1 0 3.782229 2.332466 0.003445 37 1 0 1.911737 2.083238 -1.485661 38 1 0 3.936525 -0.808327 2.613929 39 1 0 5.496588 -2.666297 2.062109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3220772 0.0786129 0.0717114 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2756.5136680718 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45101949 A.U. after 11 cycles Convg = 0.5679D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001305731 RMS 0.000201712 Step number 33 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 7.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00190 0.00219 0.00272 0.00318 0.00516 Eigenvalues --- 0.00682 0.01140 0.01441 0.01901 0.02305 Eigenvalues --- 0.02483 0.02598 0.02634 0.02671 0.02791 Eigenvalues --- 0.02822 0.02854 0.03437 0.03589 0.04052 Eigenvalues --- 0.04206 0.04612 0.05068 0.05232 0.05406 Eigenvalues --- 0.05433 0.05490 0.05628 0.05792 0.05960 Eigenvalues --- 0.06044 0.06547 0.06728 0.07619 0.07916 Eigenvalues --- 0.08669 0.10595 0.11633 0.13451 0.13917 Eigenvalues --- 0.14641 0.14947 0.15063 0.15412 0.15760 Eigenvalues --- 0.15908 0.15980 0.16002 0.16052 0.16161 Eigenvalues --- 0.16286 0.16668 0.17267 0.17820 0.18240 Eigenvalues --- 0.19513 0.19797 0.21455 0.21631 0.21870 Eigenvalues --- 0.22221 0.22396 0.22441 0.23279 0.23642 Eigenvalues --- 0.24226 0.24591 0.25025 0.25543 0.26258 Eigenvalues --- 0.28011 0.28336 0.30518 0.33648 0.33842 Eigenvalues --- 0.34218 0.34290 0.34350 0.34749 0.36572 Eigenvalues --- 0.37425 0.38740 0.41616 0.44165 0.45196 Eigenvalues --- 0.48541 0.49284 0.50088 0.51112 0.51653 Eigenvalues --- 0.52287 0.53119 0.54689 0.56870 0.60865 Eigenvalues --- 0.61061 0.62812 0.65408 0.71162 0.76795 Eigenvalues --- 0.77094 0.78269 0.87979 0.92779 0.93804 Eigenvalues --- 0.95220 0.95793 0.99070 0.99934 1.02217 Eigenvalues --- 1.201231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.335 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.46754 -0.23816 -0.35307 -0.09497 0.21867 Cosine: 0.799 > 0.500 Length: 1.278 GDIIS step was calculated using 5 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.01861512 RMS(Int)= 0.00014164 Iteration 2 RMS(Cart)= 0.00027142 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15737 -0.00013 -0.00056 -0.00009 -0.00064 3.15673 R2 3.01763 -0.00040 -0.00066 -0.00086 -0.00152 3.01611 R3 3.00243 0.00073 0.00120 0.00043 0.00162 3.00405 R4 2.78607 0.00027 0.00050 0.00041 0.00091 2.78698 R5 3.06064 0.00003 0.00277 0.00180 0.00456 3.06520 R6 3.01467 -0.00131 -0.00136 -0.00153 -0.00290 3.01178 R7 3.03151 -0.00038 -0.00090 -0.00097 -0.00187 3.02963 R8 2.80297 0.00017 0.00042 0.00019 0.00061 2.80358 R9 2.73873 -0.00038 0.00058 -0.00023 0.00035 2.73909 R10 1.87530 0.00052 0.00076 0.00043 0.00118 1.87649 R11 1.83731 -0.00011 0.00054 -0.00016 0.00038 1.83769 R12 1.83852 -0.00016 0.00042 -0.00022 0.00019 1.83871 R13 2.67477 0.00007 0.00186 0.00036 0.00222 2.67699 R14 1.84626 -0.00015 0.00056 -0.00034 0.00022 1.84649 R15 2.69643 0.00027 -0.00087 0.00101 0.00014 2.69657 R16 1.83181 0.00005 0.00008 -0.00025 -0.00016 1.83164 R17 2.67764 0.00009 -0.00198 0.00018 -0.00182 2.67582 R18 2.69971 0.00042 0.00255 0.00094 0.00350 2.70321 R19 2.30970 0.00052 -0.00017 0.00058 0.00042 2.31012 R20 2.30252 0.00015 -0.00021 0.00019 -0.00003 2.30249 R21 2.77277 0.00030 0.00161 0.00103 0.00265 2.77542 R22 2.64959 -0.00071 0.00011 -0.00109 -0.00099 2.64861 R23 2.61439 -0.00018 0.00025 -0.00027 -0.00003 2.61437 R24 2.60638 -0.00002 0.00059 -0.00019 0.00040 2.60678 R25 2.67284 -0.00014 0.00021 -0.00012 0.00009 2.67293 R26 1.91694 -0.00010 0.00019 -0.00014 0.00005 1.91699 R27 2.85867 -0.00006 -0.00050 0.00001 -0.00049 2.85817 R28 2.06679 0.00007 0.00015 0.00018 0.00034 2.06713 R29 2.06749 0.00002 -0.00009 -0.00012 -0.00022 2.06728 R30 2.92363 -0.00014 -0.00168 -0.00104 -0.00275 2.92088 R31 2.06850 -0.00002 -0.00006 -0.00007 -0.00013 2.06838 R32 2.90558 -0.00030 0.00053 -0.00025 0.00030 2.90587 R33 2.07748 -0.00008 -0.00051 -0.00027 -0.00078 2.07669 R34 2.92541 -0.00025 -0.00056 -0.00022 -0.00078 2.92463 R35 2.07295 -0.00020 -0.00007 -0.00037 -0.00044 2.07251 R36 2.06155 -0.00005 0.00044 -0.00035 0.00008 2.06163 R37 2.74977 -0.00007 0.00101 -0.00018 0.00084 2.75060 R38 2.54956 0.00008 -0.00013 0.00020 0.00007 2.54963 R39 2.04972 -0.00009 0.00023 -0.00014 0.00008 2.04980 R40 2.04423 -0.00010 0.00012 -0.00016 -0.00004 2.04418 A1 1.71952 0.00045 -0.00068 0.00267 0.00199 1.72151 A2 1.80754 -0.00057 0.00047 -0.00211 -0.00164 1.80590 A3 1.96652 0.00000 0.00136 0.00031 0.00167 1.96819 A4 1.82003 -0.00025 0.00075 -0.00268 -0.00193 1.81810 A5 2.02843 0.00003 -0.00012 0.00042 0.00030 2.02872 A6 2.07620 0.00030 -0.00159 0.00130 -0.00029 2.07592 A7 1.83854 0.00024 -0.00139 0.00061 -0.00078 1.83776 A8 1.80012 -0.00030 0.00040 -0.00058 -0.00017 1.79995 A9 1.97149 -0.00011 -0.00005 -0.00077 -0.00082 1.97067 A10 1.78412 0.00012 -0.00025 0.00029 0.00004 1.78416 A11 2.00432 -0.00026 0.00220 -0.00096 0.00124 2.00556 A12 2.03961 0.00032 -0.00115 0.00148 0.00033 2.03994 A13 2.21189 -0.00047 0.00091 -0.00419 -0.00327 2.20862 A14 2.09803 0.00018 0.00115 0.00044 0.00158 2.09961 A15 1.96662 -0.00038 -0.00176 -0.00348 -0.00524 1.96139 A16 1.97719 0.00018 0.00009 0.00108 0.00118 1.97836 A17 1.95605 0.00012 0.00019 0.00094 0.00114 1.95719 A18 1.83993 -0.00030 0.00016 -0.00134 -0.00118 1.83875 A19 1.89264 -0.00020 0.00068 0.00000 0.00068 1.89332 A20 1.93374 -0.00026 0.00097 0.00068 0.00176 1.93551 A21 2.08084 -0.00008 0.00064 -0.00026 0.00042 2.08125 A22 2.08801 0.00000 -0.00079 0.00004 -0.00071 2.08730 A23 2.10609 0.00009 -0.00022 0.00010 -0.00009 2.10600 A24 2.24829 -0.00009 0.00016 -0.00036 -0.00019 2.24810 A25 2.00799 0.00004 -0.00041 0.00026 -0.00015 2.00784 A26 2.02687 0.00005 0.00024 0.00009 0.00033 2.02720 A27 1.90207 0.00029 -0.00060 0.00159 0.00099 1.90306 A28 1.91268 -0.00006 -0.00027 -0.00000 -0.00027 1.91241 A29 1.89470 -0.00011 -0.00032 -0.00074 -0.00106 1.89363 A30 1.91432 -0.00007 -0.00047 0.00046 -0.00001 1.91430 A31 1.91867 -0.00007 0.00263 -0.00100 0.00163 1.92030 A32 1.92117 0.00003 -0.00096 -0.00029 -0.00125 1.91992 A33 1.90796 -0.00015 0.00074 -0.00087 -0.00014 1.90782 A34 1.88094 0.00007 0.00088 0.00047 0.00137 1.88232 A35 1.92503 0.00003 0.00001 0.00040 0.00040 1.92543 A36 2.03418 0.00011 -0.00029 0.00030 -0.00001 2.03417 A37 1.84175 -0.00000 -0.00122 -0.00042 -0.00164 1.84011 A38 1.87267 -0.00006 -0.00018 0.00016 -0.00002 1.87265 A39 1.91966 -0.00005 0.00012 -0.00103 -0.00094 1.91872 A40 1.84745 0.00005 0.00028 0.00107 0.00143 1.84887 A41 1.92192 -0.00002 -0.00221 0.00010 -0.00212 1.91980 A42 1.96253 -0.00011 -0.00019 -0.00122 -0.00145 1.96108 A43 1.91326 0.00010 0.00005 0.00081 0.00087 1.91413 A44 1.89800 0.00003 0.00190 0.00028 0.00218 1.90018 A45 1.86995 0.00010 -0.00106 0.00079 -0.00028 1.86967 A46 1.91622 -0.00011 0.00012 0.00053 0.00065 1.91687 A47 1.94180 -0.00003 -0.00033 -0.00150 -0.00182 1.93997 A48 1.80782 0.00007 0.00088 0.00035 0.00127 1.80909 A49 1.95348 0.00007 0.00092 0.00069 0.00160 1.95508 A50 1.96786 -0.00008 -0.00050 -0.00064 -0.00115 1.96671 A51 1.90470 -0.00001 0.00199 -0.00011 0.00186 1.90656 A52 1.95457 -0.00004 -0.00094 -0.00054 -0.00152 1.95304 A53 1.94989 0.00000 -0.00023 -0.00094 -0.00115 1.94874 A54 1.79035 0.00007 0.00112 0.00100 0.00221 1.79256 A55 1.93352 0.00008 -0.00134 0.00185 0.00050 1.93402 A56 1.92471 -0.00009 -0.00052 -0.00104 -0.00157 1.92314 A57 2.14778 0.00001 -0.00017 0.00013 -0.00004 2.14775 A58 2.14144 -0.00014 0.00014 -0.00055 -0.00040 2.14104 A59 1.99382 0.00014 0.00005 0.00042 0.00046 1.99429 A60 2.10172 0.00004 0.00017 0.00002 0.00019 2.10190 A61 2.21802 -0.00002 0.00012 -0.00010 0.00002 2.21804 A62 1.96344 -0.00002 -0.00029 0.00008 -0.00020 1.96324 A63 2.15856 -0.00004 0.00042 -0.00018 0.00023 2.15879 A64 1.99766 0.00006 0.00015 0.00024 0.00039 1.99805 A65 2.12693 -0.00002 -0.00058 -0.00006 -0.00063 2.12629 A66 2.09521 -0.00007 -0.00013 -0.00006 -0.00019 2.09502 A67 2.06623 0.00006 -0.00025 0.00018 -0.00007 2.06616 A68 2.12172 0.00000 0.00038 -0.00012 0.00026 2.12198 D1 -2.50025 0.00007 -0.00331 -0.01754 -0.02085 -2.52109 D2 -0.63238 -0.00018 -0.00261 -0.02006 -0.02267 -0.65505 D3 1.63364 -0.00023 -0.00337 -0.01977 -0.02315 1.61050 D4 -2.43794 -0.00025 0.00083 0.01282 0.01366 -2.42428 D5 1.98769 0.00027 0.00037 0.01485 0.01522 2.00291 D6 -0.33395 0.00006 0.00197 0.01516 0.01713 -0.31683 D7 0.56533 0.00017 0.01531 0.00698 0.02228 0.58761 D8 2.35660 0.00040 0.01495 0.00837 0.02333 2.37993 D9 -1.63245 0.00045 0.01419 0.00746 0.02166 -1.61079 D10 -1.81079 0.00036 -0.01266 0.01644 0.00379 -1.80700 D11 2.60793 0.00026 -0.01207 0.01613 0.00406 2.61199 D12 0.39016 0.00014 -0.01091 0.01517 0.00427 0.39443 D13 -0.49270 -0.00005 -0.00494 -0.00121 -0.00615 -0.49885 D14 1.38343 -0.00026 -0.00503 -0.00154 -0.00657 1.37686 D15 -2.67326 0.00008 -0.00529 -0.00005 -0.00533 -2.67860 D16 -1.29304 -0.00020 -0.01337 -0.00258 -0.01595 -1.30898 D17 3.08460 -0.00040 -0.01192 -0.00315 -0.01507 3.06953 D18 0.88088 -0.00036 -0.01384 -0.00309 -0.01692 0.86396 D19 2.63377 -0.00025 -0.00590 -0.01140 -0.01730 2.61647 D20 0.53885 -0.00030 -0.00479 -0.01292 -0.01771 0.52114 D21 -1.55992 -0.00024 -0.00327 -0.01211 -0.01538 -1.57530 D22 -2.40023 0.00012 -0.01046 0.00687 -0.00361 -2.40383 D23 -0.44813 0.00019 -0.00991 0.00793 -0.00196 -0.45008 D24 1.74259 -0.00001 -0.01069 0.00642 -0.00428 1.73832 D25 -2.65480 0.00012 0.01869 0.01616 0.03488 -2.61992 D26 1.65839 0.00007 0.01668 0.01531 0.03196 1.69035 D27 -0.51064 0.00022 0.01824 0.01780 0.03604 -0.47460 D28 -2.36192 -0.00005 0.00600 0.00772 0.01372 -2.34821 D29 -0.13541 0.00004 0.00674 0.00783 0.01456 -0.12085 D30 1.90371 0.00003 0.00703 0.00852 0.01555 1.91927 D31 2.55666 -0.00018 -0.00936 -0.01028 -0.01963 2.53703 D32 0.43245 -0.00004 -0.00937 -0.00888 -0.01822 0.41423 D33 -1.61613 -0.00010 -0.01064 -0.00987 -0.02051 -1.63664 D34 1.17303 0.00006 -0.00017 -0.00082 -0.00098 1.17205 D35 -0.96428 0.00001 -0.00173 -0.00096 -0.00270 -0.96698 D36 -3.04000 0.00002 -0.00045 -0.00103 -0.00149 -3.04149 D37 -1.83182 -0.00003 0.00200 0.00016 0.00217 -1.82965 D38 2.31405 -0.00008 0.00044 0.00002 0.00045 2.31450 D39 0.23833 -0.00008 0.00172 -0.00005 0.00166 0.23999 D40 0.11010 -0.00008 0.00174 0.00095 0.00270 0.11279 D41 -3.04933 -0.00003 0.00366 0.00090 0.00456 -3.04478 D42 3.11350 0.00001 -0.00050 -0.00004 -0.00054 3.11296 D43 -0.04593 0.00006 0.00142 -0.00010 0.00132 -0.04461 D44 3.05055 0.00004 -0.00183 -0.00099 -0.00282 3.04773 D45 -0.10094 0.00006 -0.00274 -0.00082 -0.00357 -0.10450 D46 0.04771 -0.00004 0.00030 0.00003 0.00034 0.04805 D47 -3.10377 -0.00002 -0.00060 0.00020 -0.00041 -3.10418 D48 -3.13697 0.00003 -0.00050 0.00038 -0.00013 -3.13710 D49 0.02239 -0.00003 -0.00241 0.00043 -0.00198 0.02040 D50 -0.00554 0.00000 -0.00097 0.00006 -0.00091 -0.00645 D51 -3.12937 -0.00005 -0.00288 0.00011 -0.00276 -3.13213 D52 -3.14141 0.00003 0.00146 0.00097 0.00242 -3.13899 D53 0.00276 -0.00003 0.00149 -0.00062 0.00087 0.00363 D54 0.01043 0.00005 0.00193 0.00128 0.00321 0.01365 D55 -3.12858 -0.00000 0.00196 -0.00030 0.00166 -3.12692 D56 1.19866 -0.00000 -0.00135 -0.00115 -0.00253 1.19613 D57 -3.03042 -0.00004 -0.00104 -0.00125 -0.00227 -3.03268 D58 -0.91693 -0.00001 0.00128 -0.00114 0.00014 -0.91678 D59 -2.99063 0.00006 -0.00233 0.00009 -0.00226 -2.99289 D60 -0.93652 0.00002 -0.00202 -0.00001 -0.00200 -0.93852 D61 1.17697 0.00005 0.00030 0.00011 0.00041 1.17738 D62 -0.87591 0.00000 -0.00215 -0.00061 -0.00279 -0.87871 D63 1.17819 -0.00004 -0.00184 -0.00072 -0.00253 1.17566 D64 -2.99150 -0.00001 0.00048 -0.00060 -0.00012 -2.99162 D65 1.81336 -0.00004 -0.00150 -0.00245 -0.00395 1.80941 D66 -0.21195 0.00001 -0.00161 -0.00354 -0.00515 -0.21710 D67 -2.33674 0.00003 -0.00205 -0.00336 -0.00542 -2.34215 D68 -2.31848 -0.00010 -0.00002 -0.00302 -0.00303 -2.32151 D69 1.93940 -0.00005 -0.00013 -0.00411 -0.00423 1.93516 D70 -0.18539 -0.00003 -0.00057 -0.00393 -0.00450 -0.18989 D71 -0.25957 -0.00008 -0.00188 -0.00326 -0.00514 -0.26471 D72 -2.28487 -0.00003 -0.00199 -0.00435 -0.00634 -2.29121 D73 1.87352 -0.00001 -0.00243 -0.00417 -0.00661 1.86691 D74 -2.61538 0.00001 0.00763 0.00624 0.01386 -2.60152 D75 -0.53998 -0.00001 0.00801 0.00610 0.01409 -0.52589 D76 1.51389 -0.00004 0.00744 0.00627 0.01370 1.52759 D77 1.57139 0.00011 0.00741 0.00750 0.01491 1.58630 D78 -2.63639 0.00009 0.00779 0.00735 0.01514 -2.62125 D79 -0.58252 0.00006 0.00722 0.00753 0.01476 -0.56777 D80 -0.55082 0.00003 0.00617 0.00708 0.01324 -0.53757 D81 1.52459 0.00002 0.00654 0.00693 0.01348 1.53807 D82 -2.70473 -0.00001 0.00598 0.00710 0.01309 -2.69164 D83 0.49329 -0.00007 -0.00021 -0.00252 -0.00273 0.49056 D84 -1.54679 -0.00007 -0.00275 -0.00272 -0.00546 -1.55225 D85 2.67629 -0.00016 -0.00159 -0.00492 -0.00652 2.66977 D86 2.48560 0.00003 -0.00092 -0.00122 -0.00213 2.48347 D87 0.44553 0.00003 -0.00346 -0.00141 -0.00486 0.44066 D88 -1.61458 -0.00007 -0.00230 -0.00362 -0.00592 -1.62050 D89 -1.68245 0.00011 0.00049 -0.00050 -0.00001 -1.68245 D90 2.56066 0.00011 -0.00205 -0.00069 -0.00274 2.55793 D91 0.50056 0.00001 -0.00089 -0.00290 -0.00380 0.49676 D92 3.13925 0.00000 0.00049 -0.00121 -0.00072 3.13853 D93 -0.01016 0.00000 -0.00017 -0.00065 -0.00081 -0.01097 D94 -0.00513 0.00006 0.00046 0.00050 0.00096 -0.00417 D95 3.12864 0.00006 -0.00020 0.00107 0.00087 3.12951 D96 -0.01970 -0.00002 -0.00130 -0.00026 -0.00155 -0.02125 D97 3.12997 -0.00002 -0.00062 -0.00085 -0.00146 3.12851 D98 3.13250 -0.00004 -0.00033 -0.00044 -0.00076 3.13173 D99 -0.00102 -0.00004 0.00036 -0.00102 -0.00067 -0.00168 Item Value Threshold Converged? Maximum Force 0.001306 0.002500 YES RMS Force 0.000202 0.001667 YES Maximum Displacement 0.089381 0.010000 NO RMS Displacement 0.018580 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.940793 0.000000 3 O 1.670470 1.622035 0.000000 4 O 1.596058 3.975571 2.477599 0.000000 5 O 1.589674 3.151606 2.560216 2.513291 0.000000 6 O 3.788701 1.593765 2.556365 4.982926 4.307010 7 O 4.091581 1.603213 2.526401 4.665246 4.330344 8 O 6.860987 8.760965 7.223302 5.431373 7.918842 9 O 5.459414 7.719253 6.111160 4.405775 6.731453 10 O 4.500784 6.553253 5.091342 2.907377 5.137146 11 O 1.474809 3.738109 2.621535 2.608393 2.640295 12 O 3.238155 1.483589 2.589537 4.413417 2.702819 13 O 6.148792 8.790134 7.318008 4.842097 6.499741 14 O 9.438361 11.542147 10.384713 8.132883 9.183838 15 N 6.632774 8.762367 7.364446 5.082527 6.990831 16 N 7.618134 9.980616 8.666665 6.271890 7.613275 17 C 2.642469 5.311769 3.749083 1.449461 3.596749 18 C 5.881810 7.919237 6.449737 4.296808 6.531636 19 C 3.860637 6.125716 4.537460 2.412198 4.861487 20 C 6.255521 8.478287 6.906202 4.782255 7.154191 21 C 5.092249 7.521964 5.906898 3.792112 6.120933 22 C 6.646164 9.066988 7.657079 5.225720 6.879596 23 C 8.509267 10.625551 9.404228 7.127537 8.398190 24 C 7.534865 9.381779 8.104654 5.987895 7.746522 25 C 8.405623 10.268812 9.066398 6.927576 8.409484 26 H 2.171429 2.594329 2.560097 3.294952 0.992994 27 H 3.818530 2.171278 2.566313 4.872211 4.667008 28 H 4.228465 2.166273 2.835202 4.572199 4.257803 29 H 6.712587 8.622103 7.064937 5.414450 7.910557 30 H 6.059350 8.449818 6.846187 5.106536 7.300345 31 H 7.874437 10.365274 9.063953 6.648318 7.789627 32 H 2.714437 5.425420 3.865567 2.088020 3.910553 33 H 3.123673 5.920540 4.462372 2.074560 3.651090 34 H 6.438761 8.152203 6.754163 4.854544 7.113469 35 H 3.909050 5.766008 4.197791 2.601924 5.105352 36 H 7.090245 9.453125 7.873642 5.644582 7.907439 37 H 5.212908 7.885664 6.287914 4.027625 6.090817 38 H 7.695166 9.281571 8.047234 6.131550 7.996477 39 H 9.209232 10.876363 9.757600 7.744101 9.148618 6 7 8 9 10 6 O 0.000000 7 O 2.488469 0.000000 8 O 9.444247 8.806630 0.000000 9 O 8.136817 8.188400 2.640457 0.000000 10 O 7.611536 6.754388 3.202584 3.556525 0.000000 11 O 4.030717 5.063399 7.189032 5.296607 5.275808 12 O 2.594796 2.630988 9.609977 8.538614 7.062125 13 O 9.799061 9.339248 4.336587 4.282946 3.038802 14 O 12.897044 11.767908 7.498176 8.549439 6.068502 15 N 9.909256 8.912061 3.584122 4.790490 2.353178 16 N 11.203697 10.346297 5.643911 6.343395 4.183678 17 C 6.132565 6.036167 4.556665 3.240926 2.410223 18 C 8.936771 8.024216 2.384377 3.623848 1.415983 19 C 6.945296 6.520004 3.090578 2.418016 1.430477 20 C 9.279403 8.708574 1.416602 2.465556 2.394940 21 C 8.202707 7.981362 2.426791 1.426965 2.370338 22 C 10.198283 9.441060 4.391208 4.980712 2.980873 23 C 11.941601 10.823769 6.309840 7.414519 4.902736 24 C 10.628454 9.346023 4.419179 6.024630 3.304705 25 C 11.592497 10.265324 5.684678 7.192865 4.450235 26 H 3.774260 3.836284 8.713154 7.552845 5.956370 27 H 0.972466 2.844180 8.913325 7.553732 7.371162 28 H 3.370876 0.973003 8.650990 8.264413 6.422119 29 H 9.153506 8.745828 0.977119 1.988161 3.640158 30 H 8.802154 9.020071 3.199657 0.969263 4.298141 31 H 11.561627 10.860742 6.340544 6.733605 4.861686 32 H 5.979642 6.303791 4.885045 2.983661 3.349492 33 H 6.845651 6.722658 4.990870 3.809601 2.596230 34 H 9.173583 8.042568 2.330149 4.182346 2.068663 35 H 6.464084 5.999855 3.041052 2.464783 2.080636 36 H 10.262690 9.743533 2.081060 3.056096 3.236829 37 H 8.587352 8.510372 3.322289 2.091741 2.860777 38 H 10.507932 9.071827 4.232754 6.140434 3.429152 39 H 12.244354 10.749359 6.440039 8.133904 5.303705 11 12 13 14 15 11 O 0.000000 12 O 4.074886 0.000000 13 O 6.503371 8.989239 0.000000 14 O 10.233128 11.435729 4.569939 0.000000 15 N 7.357778 9.105568 2.308257 4.062692 0.000000 16 N 8.257114 10.013769 2.284287 2.287142 2.335887 17 C 3.007704 5.757801 3.738853 7.604002 4.389814 18 C 6.547044 8.467776 2.800764 5.527165 1.468690 19 C 4.311959 6.771631 3.417651 7.216113 3.481782 20 C 6.593315 9.140226 2.924806 6.431307 2.564266 21 C 5.212092 8.168989 2.955954 7.171679 3.462350 22 C 7.222207 9.254244 1.222463 3.592370 1.401583 23 C 9.305230 10.633853 3.619754 1.218428 2.847372 24 C 8.420347 9.686580 3.549423 3.576493 1.383463 25 C 9.317478 10.417082 4.070830 2.396248 2.409374 26 H 3.129472 1.802757 7.469903 9.983594 7.849582 27 H 3.896710 3.396879 9.607612 12.919315 9.710792 28 H 5.403526 2.826193 9.032871 11.135165 8.454800 29 H 6.863332 9.542207 4.746570 8.295177 4.369978 30 H 5.719446 9.214707 4.403496 8.781934 5.244040 31 H 8.403470 10.302632 2.471200 2.482641 3.242417 32 H 2.512845 5.945575 4.333878 8.488910 5.255493 33 H 3.487446 6.122169 3.066292 6.860968 4.097054 34 H 7.200823 8.797396 3.844241 5.920724 2.051951 35 H 4.363013 6.626006 4.467084 8.101086 4.222354 36 H 7.349152 10.040691 2.681511 6.046774 2.639225 37 H 5.210890 8.371500 2.329537 6.834219 3.573954 38 H 8.645211 9.702402 4.385940 4.508502 2.081878 39 H 10.202015 11.010259 5.152505 2.704553 3.390392 16 17 18 19 20 16 N 0.000000 17 C 5.524145 0.000000 18 C 3.694108 3.588179 0.000000 19 C 5.135962 1.512479 2.344398 0.000000 20 C 4.409416 3.730980 1.545662 2.409706 0.000000 21 C 4.964954 2.534138 2.431791 1.537723 1.547648 22 C 1.379450 4.353325 2.476477 3.821500 3.094737 23 C 1.414453 6.566801 4.311575 6.068631 5.256543 24 C 2.675457 5.530146 2.465332 4.611590 3.700341 25 C 2.386231 6.498246 3.729526 5.760510 4.876138 26 H 8.506931 4.495367 7.364376 5.698219 8.026762 27 H 11.131828 5.890339 8.635432 6.586190 8.849618 28 H 9.847901 5.980448 7.669084 6.393476 8.505610 29 H 6.326127 4.482698 3.109389 3.124123 1.922102 30 H 6.546444 3.827238 4.246548 3.207593 2.926568 31 H 1.014430 5.836177 4.494024 5.649821 5.029906 32 H 6.330390 1.093877 4.375788 2.144430 4.170111 33 H 4.791252 1.093956 3.657290 2.148835 3.910105 34 H 4.386789 4.364533 1.094538 3.015820 2.143125 35 H 6.097810 2.148091 2.887618 1.098937 2.871724 36 H 4.054060 4.481246 2.205195 3.337358 1.096724 37 H 4.556155 2.616293 2.949027 2.178736 2.179633 38 H 3.757449 5.810462 2.577278 4.737852 3.848895 39 H 3.377113 7.431413 4.590077 6.664078 5.778479 21 22 23 24 25 21 C 0.000000 22 C 3.594408 0.000000 23 C 6.037992 2.519748 0.000000 24 C 4.755359 2.419974 2.430016 0.000000 25 C 5.869527 2.848443 1.455556 1.349207 0.000000 26 H 7.010845 7.803000 9.221837 8.528497 9.180731 27 H 7.761570 10.044944 11.910269 10.482024 11.522366 28 H 7.904491 9.023045 10.224785 8.774741 9.631195 29 H 2.319106 5.016484 7.112654 5.316935 6.577002 30 H 1.962774 5.237121 7.699518 6.528390 7.616531 31 H 5.390157 2.028924 2.072316 3.689785 3.306770 32 H 2.726291 5.130798 7.464531 6.471312 7.457344 33 H 2.839857 3.753712 5.908232 5.258718 6.052198 34 H 3.229384 3.339591 4.713140 2.462416 3.811373 35 H 2.159967 4.782683 6.925148 5.204176 6.443268 36 H 2.215214 2.872584 4.945086 3.754927 4.744981 37 H 1.090970 3.269170 5.788310 4.950306 5.887566 38 H 5.002020 3.361216 3.432376 1.084706 2.130854 39 H 6.843477 3.930119 2.187622 2.125833 1.081735 26 27 28 29 30 26 H 0.000000 27 H 4.313833 0.000000 28 H 3.811703 3.748695 0.000000 29 H 8.691801 8.551951 8.698471 0.000000 30 H 8.150250 8.212802 9.125135 2.526839 0.000000 31 H 8.700282 11.516791 10.393502 6.937429 6.823421 32 H 4.757222 5.641708 6.410652 4.594170 3.426854 33 H 4.628772 6.710917 6.581682 5.035049 4.229247 34 H 7.867770 8.847945 7.645302 3.187136 4.883268 35 H 5.821425 6.004539 5.948416 2.925114 3.400403 36 H 8.821187 9.845022 9.524006 2.558258 3.198117 37 H 7.038166 8.211172 8.428248 3.252535 2.186499 38 H 8.714189 10.327552 8.485638 5.168617 6.743823 39 H 9.861133 12.201399 10.053878 7.370901 8.593108 31 32 33 34 35 31 H 0.000000 32 H 6.552692 0.000000 33 H 4.976105 1.792203 0.000000 34 H 5.285020 5.150298 4.582128 0.000000 35 H 6.678345 2.526006 3.053629 3.213771 0.000000 36 H 4.585377 4.865747 4.452963 2.820372 3.920900 37 H 4.792963 2.730432 2.533727 3.923823 3.038603 38 H 4.771277 6.750942 5.729331 2.100823 5.113033 39 H 4.220155 8.419722 7.026167 4.472590 7.262542 36 37 38 39 36 H 0.000000 37 H 2.399889 0.000000 38 H 4.084736 5.410719 0.000000 39 H 5.672939 6.927557 2.487746 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.794946 -0.125938 -1.011861 2 15 0 -5.115842 -0.782942 0.670415 3 8 0 -3.728589 0.001130 0.367499 4 8 0 -1.354076 0.013351 -0.339632 5 8 0 -2.900674 -1.666365 -1.389976 6 8 0 -6.266652 0.296418 0.445236 7 8 0 -5.104757 -0.939533 2.265924 8 8 0 2.676118 3.123412 1.553744 9 8 0 1.073134 3.688029 -0.467064 10 8 0 1.340413 0.339940 0.702438 11 8 0 -3.139956 0.884067 -2.029661 12 8 0 -5.261649 -2.026971 -0.124674 13 8 0 3.315458 0.220583 -1.603917 14 8 0 6.105424 -3.223440 -0.490754 15 7 0 3.627709 -0.209700 0.642281 16 7 0 4.700092 -1.489735 -0.991082 17 6 0 -0.323368 0.808274 -0.977346 18 6 0 2.635661 0.792738 1.052170 19 6 0 0.583296 1.385793 0.086621 20 6 0 2.812068 2.215610 0.474774 21 6 0 1.614443 2.367987 -0.493570 22 6 0 3.837150 -0.447452 -0.723018 23 6 0 5.367391 -2.344102 -0.082541 24 6 0 4.217023 -1.018183 1.597808 25 6 0 5.056858 -2.032727 1.304996 26 1 0 -3.786543 -2.051993 -1.160710 27 1 0 -5.978896 1.208797 0.619740 28 1 0 -4.483250 -1.626885 2.562590 29 1 0 2.131420 3.857033 1.207527 30 1 0 1.453051 4.190714 -1.203570 31 1 0 4.866883 -1.666611 -1.975949 32 1 0 -0.786077 1.619398 -1.547034 33 1 0 0.250056 0.160478 -1.646886 34 1 0 2.730851 0.868857 2.139900 35 1 0 -0.019420 1.908479 0.842396 36 1 0 3.779677 2.338837 -0.026576 37 1 0 1.906103 2.072657 -1.502495 38 1 0 3.958479 -0.766723 2.620799 39 1 0 5.508211 -2.636403 2.080887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3222037 0.0787707 0.0718147 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2757.2830085792 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45110279 A.U. after 11 cycles Convg = 0.7296D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001297558 RMS 0.000217296 Step number 34 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 1.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00218 0.00283 0.00305 0.00376 Eigenvalues --- 0.00524 0.01129 0.01439 0.01731 0.02261 Eigenvalues --- 0.02484 0.02598 0.02638 0.02671 0.02796 Eigenvalues --- 0.02822 0.02881 0.03461 0.03625 0.03793 Eigenvalues --- 0.04220 0.04636 0.05002 0.05225 0.05419 Eigenvalues --- 0.05444 0.05516 0.05680 0.05791 0.05955 Eigenvalues --- 0.06074 0.06556 0.06707 0.07615 0.07951 Eigenvalues --- 0.08667 0.10637 0.11691 0.13511 0.14024 Eigenvalues --- 0.14620 0.14947 0.15061 0.15396 0.15814 Eigenvalues --- 0.15915 0.16001 0.16015 0.16049 0.16205 Eigenvalues --- 0.16303 0.16667 0.17226 0.17814 0.18270 Eigenvalues --- 0.19479 0.19854 0.21276 0.21490 0.22039 Eigenvalues --- 0.22241 0.22435 0.22637 0.23364 0.23625 Eigenvalues --- 0.24198 0.24604 0.25025 0.25553 0.26827 Eigenvalues --- 0.28032 0.28526 0.30467 0.33650 0.33901 Eigenvalues --- 0.34244 0.34297 0.34364 0.34774 0.37158 Eigenvalues --- 0.37601 0.39038 0.41646 0.45078 0.45474 Eigenvalues --- 0.48543 0.49271 0.50005 0.51098 0.51693 Eigenvalues --- 0.52375 0.52995 0.54746 0.56933 0.61002 Eigenvalues --- 0.61065 0.62808 0.65434 0.70499 0.77076 Eigenvalues --- 0.77292 0.78362 0.90678 0.92945 0.93686 Eigenvalues --- 0.95147 0.96299 0.99051 0.99919 1.02249 Eigenvalues --- 1.389541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.424 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.69183 -0.21070 -0.55808 -0.09079 0.38802 DIIS coeff's: -0.54728 0.36161 -0.03460 Cosine: 0.718 > 0.500 Length: 1.218 GDIIS step was calculated using 8 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.02667615 RMS(Int)= 0.00043173 Iteration 2 RMS(Cart)= 0.00065128 RMS(Int)= 0.00001529 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15673 -0.00031 -0.00193 -0.00025 -0.00217 3.15456 R2 3.01611 -0.00015 -0.00142 -0.00071 -0.00212 3.01399 R3 3.00405 0.00057 0.00316 0.00076 0.00392 3.00797 R4 2.78698 -0.00015 0.00086 0.00007 0.00093 2.78792 R5 3.06520 -0.00130 0.00477 0.00084 0.00562 3.07082 R6 3.01178 -0.00032 -0.00301 -0.00053 -0.00354 3.00824 R7 3.02963 0.00024 -0.00129 -0.00025 -0.00154 3.02809 R8 2.80358 -0.00033 0.00034 -0.00034 0.00001 2.80358 R9 2.73909 -0.00048 0.00036 -0.00045 -0.00010 2.73899 R10 1.87649 -0.00017 0.00091 -0.00049 0.00042 1.87690 R11 1.83769 -0.00034 0.00055 -0.00040 0.00016 1.83785 R12 1.83871 -0.00029 0.00035 -0.00034 0.00001 1.83872 R13 2.67699 -0.00056 0.00285 -0.00096 0.00190 2.67889 R14 1.84649 -0.00024 0.00042 -0.00038 0.00004 1.84653 R15 2.69657 0.00035 -0.00003 0.00046 0.00043 2.69701 R16 1.83164 -0.00006 -0.00002 -0.00019 -0.00021 1.83143 R17 2.67582 0.00030 -0.00204 0.00051 -0.00151 2.67431 R18 2.70321 -0.00019 0.00413 -0.00072 0.00343 2.70664 R19 2.31012 0.00047 0.00034 0.00047 0.00081 2.31093 R20 2.30249 0.00012 -0.00007 0.00013 0.00005 2.30255 R21 2.77542 -0.00002 0.00280 0.00002 0.00282 2.77824 R22 2.64861 -0.00065 -0.00094 -0.00102 -0.00196 2.64665 R23 2.61437 -0.00022 0.00006 -0.00030 -0.00023 2.61413 R24 2.60678 -0.00020 0.00069 -0.00037 0.00032 2.60710 R25 2.67293 -0.00018 0.00016 -0.00022 -0.00005 2.67287 R26 1.91699 -0.00013 0.00017 -0.00021 -0.00005 1.91695 R27 2.85817 0.00010 -0.00018 -0.00019 -0.00037 2.85781 R28 2.06713 0.00000 0.00043 -0.00017 0.00026 2.06739 R29 2.06728 0.00003 -0.00029 0.00018 -0.00010 2.06717 R30 2.92088 0.00010 -0.00257 -0.00018 -0.00276 2.91812 R31 2.06838 0.00001 -0.00011 0.00002 -0.00009 2.06828 R32 2.90587 -0.00029 0.00045 -0.00105 -0.00060 2.90527 R33 2.07669 0.00002 -0.00095 0.00020 -0.00076 2.07593 R34 2.92463 -0.00016 -0.00045 -0.00054 -0.00101 2.92362 R35 2.07251 -0.00005 -0.00046 -0.00017 -0.00064 2.07187 R36 2.06163 -0.00015 0.00020 -0.00024 -0.00004 2.06160 R37 2.75060 -0.00033 0.00121 -0.00061 0.00060 2.75120 R38 2.54963 0.00005 0.00005 0.00005 0.00010 2.54973 R39 2.04980 -0.00012 0.00022 -0.00022 -0.00000 2.04979 R40 2.04418 -0.00009 0.00007 -0.00017 -0.00010 2.04408 A1 1.72151 0.00042 0.00164 0.00189 0.00352 1.72503 A2 1.80590 -0.00051 -0.00226 0.00007 -0.00219 1.80371 A3 1.96819 -0.00021 0.00263 -0.00148 0.00115 1.96934 A4 1.81810 -0.00023 -0.00166 -0.00283 -0.00448 1.81361 A5 2.02872 0.00010 0.00092 0.00065 0.00156 2.03029 A6 2.07592 0.00038 -0.00122 0.00167 0.00045 2.07637 A7 1.83776 0.00039 -0.00248 0.00118 -0.00130 1.83645 A8 1.79995 -0.00037 0.00033 -0.00201 -0.00168 1.79828 A9 1.97067 -0.00024 -0.00105 0.00040 -0.00064 1.97003 A10 1.78416 0.00024 0.00033 0.00125 0.00157 1.78573 A11 2.00556 -0.00027 0.00253 -0.00092 0.00160 2.00717 A12 2.03994 0.00029 0.00002 0.00016 0.00017 2.04012 A13 2.20862 -0.00119 -0.00293 -0.00437 -0.00729 2.20133 A14 2.09961 0.00001 0.00166 0.00014 0.00180 2.10142 A15 1.96139 -0.00015 -0.00558 -0.00205 -0.00763 1.95375 A16 1.97836 0.00018 0.00149 0.00095 0.00244 1.98080 A17 1.95719 0.00005 0.00082 0.00010 0.00092 1.95811 A18 1.83875 -0.00018 0.00017 -0.00180 -0.00163 1.83712 A19 1.89332 -0.00020 0.00080 -0.00069 0.00012 1.89344 A20 1.93551 -0.00009 0.00176 -0.00056 0.00134 1.93685 A21 2.08125 -0.00022 0.00063 -0.00022 0.00038 2.08163 A22 2.08730 0.00014 -0.00056 -0.00005 -0.00063 2.08666 A23 2.10600 0.00009 -0.00002 0.00023 0.00019 2.10619 A24 2.24810 -0.00008 -0.00012 -0.00025 -0.00037 2.24773 A25 2.00784 0.00006 -0.00030 0.00021 -0.00008 2.00776 A26 2.02720 0.00002 0.00040 0.00004 0.00044 2.02764 A27 1.90306 0.00032 0.00076 0.00118 0.00194 1.90500 A28 1.91241 -0.00010 -0.00060 0.00043 -0.00017 1.91224 A29 1.89363 -0.00005 -0.00087 -0.00062 -0.00149 1.89215 A30 1.91430 -0.00002 0.00018 0.00013 0.00031 1.91461 A31 1.92030 -0.00026 0.00193 -0.00140 0.00053 1.92083 A32 1.91992 0.00011 -0.00140 0.00029 -0.00111 1.91880 A33 1.90782 0.00008 0.00013 -0.00048 -0.00037 1.90745 A34 1.88232 -0.00009 0.00147 -0.00000 0.00152 1.88384 A35 1.92543 -0.00003 0.00032 -0.00016 0.00013 1.92556 A36 2.03417 -0.00002 -0.00010 0.00016 0.00003 2.03421 A37 1.84011 0.00002 -0.00184 0.00041 -0.00143 1.83869 A38 1.87265 0.00005 -0.00002 0.00008 0.00005 1.87270 A39 1.91872 -0.00005 -0.00062 -0.00023 -0.00086 1.91786 A40 1.84887 0.00013 0.00115 0.00077 0.00197 1.85084 A41 1.91980 -0.00001 -0.00300 0.00034 -0.00267 1.91712 A42 1.96108 -0.00013 -0.00055 -0.00184 -0.00243 1.95865 A43 1.91413 0.00010 0.00059 0.00123 0.00183 1.91596 A44 1.90018 -0.00005 0.00236 -0.00027 0.00209 1.90227 A45 1.86967 0.00011 0.00029 -0.00045 -0.00016 1.86951 A46 1.91687 -0.00018 0.00098 -0.00151 -0.00053 1.91634 A47 1.93997 0.00004 -0.00232 0.00139 -0.00093 1.93905 A48 1.80909 -0.00002 0.00120 -0.00004 0.00118 1.81028 A49 1.95508 0.00003 0.00143 0.00024 0.00166 1.95674 A50 1.96671 0.00002 -0.00124 0.00020 -0.00106 1.96565 A51 1.90656 -0.00008 0.00196 -0.00130 0.00064 1.90720 A52 1.95304 -0.00005 -0.00167 -0.00007 -0.00174 1.95130 A53 1.94874 0.00006 -0.00131 0.00072 -0.00059 1.94815 A54 1.79256 0.00007 0.00259 -0.00008 0.00256 1.79511 A55 1.93402 0.00003 -0.00001 0.00096 0.00095 1.93497 A56 1.92314 -0.00004 -0.00122 -0.00028 -0.00153 1.92161 A57 2.14775 -0.00000 -0.00012 0.00015 0.00003 2.14778 A58 2.14104 -0.00010 -0.00027 -0.00029 -0.00057 2.14047 A59 1.99429 0.00010 0.00042 0.00015 0.00057 1.99486 A60 2.10190 0.00001 0.00026 -0.00002 0.00024 2.10215 A61 2.21804 -0.00003 0.00005 -0.00015 -0.00010 2.21794 A62 1.96324 0.00002 -0.00031 0.00017 -0.00014 1.96310 A63 2.15879 -0.00010 0.00029 -0.00026 0.00004 2.15883 A64 1.99805 0.00003 0.00039 0.00009 0.00048 1.99854 A65 2.12629 0.00007 -0.00069 0.00017 -0.00052 2.12577 A66 2.09502 -0.00003 -0.00016 -0.00006 -0.00023 2.09479 A67 2.06616 0.00006 -0.00018 0.00030 0.00012 2.06627 A68 2.12198 -0.00002 0.00034 -0.00023 0.00011 2.12209 D1 -2.52109 0.00020 -0.00674 -0.01766 -0.02440 -2.54550 D2 -0.65505 -0.00004 -0.00852 -0.02007 -0.02860 -0.68365 D3 1.61050 -0.00007 -0.01002 -0.01888 -0.02891 1.58159 D4 -2.42428 -0.00017 0.00389 0.01729 0.02118 -2.40310 D5 2.00291 0.00029 0.00616 0.01730 0.02347 2.02637 D6 -0.31683 -0.00010 0.00861 0.01706 0.02566 -0.29117 D7 0.58761 0.00016 0.04126 0.01806 0.05933 0.64694 D8 2.37993 0.00038 0.04182 0.01926 0.06108 2.44101 D9 -1.61079 0.00061 0.04054 0.01882 0.05936 -1.55143 D10 -1.80700 0.00048 -0.02510 0.01066 -0.01443 -1.82143 D11 2.61199 0.00022 -0.02474 0.00963 -0.01512 2.59687 D12 0.39443 0.00027 -0.02437 0.01060 -0.01376 0.38067 D13 -0.49885 -0.00004 -0.01052 -0.00104 -0.01156 -0.51041 D14 1.37686 -0.00023 -0.01082 -0.00240 -0.01322 1.36364 D15 -2.67860 0.00015 -0.00896 -0.00184 -0.01079 -2.68939 D16 -1.30898 -0.00002 -0.02696 -0.00610 -0.03306 -1.34204 D17 3.06953 -0.00039 -0.02451 -0.00714 -0.03165 3.03789 D18 0.86396 -0.00043 -0.02804 -0.00704 -0.03508 0.82888 D19 2.61647 -0.00017 -0.01376 -0.01406 -0.02781 2.58866 D20 0.52114 -0.00028 -0.01409 -0.01519 -0.02927 0.49187 D21 -1.57530 -0.00033 -0.01150 -0.01542 -0.02692 -1.60223 D22 -2.40383 0.00012 0.00297 -0.00665 -0.00370 -2.40753 D23 -0.45008 0.00006 0.00498 -0.00765 -0.00265 -0.45274 D24 1.73832 -0.00001 0.00243 -0.00750 -0.00507 1.73325 D25 -2.61992 -0.00001 0.03209 -0.00071 0.03140 -2.58852 D26 1.69035 -0.00002 0.02872 0.00019 0.02889 1.71924 D27 -0.47460 0.00002 0.03257 0.00008 0.03265 -0.44195 D28 -2.34821 0.00006 0.01384 0.00101 0.01483 -2.33337 D29 -0.12085 0.00002 0.01482 0.00088 0.01567 -0.10518 D30 1.91927 0.00001 0.01581 0.00089 0.01669 1.93596 D31 2.53703 -0.00010 -0.01962 -0.00248 -0.02209 2.51494 D32 0.41423 0.00001 -0.01931 -0.00061 -0.01988 0.39435 D33 -1.63664 -0.00001 -0.02119 -0.00089 -0.02207 -1.65871 D34 1.17205 -0.00000 0.00153 -0.00176 -0.00021 1.17184 D35 -0.96698 0.00008 -0.00047 -0.00148 -0.00197 -0.96895 D36 -3.04149 0.00001 0.00094 -0.00197 -0.00103 -3.04252 D37 -1.82965 -0.00011 0.00159 -0.00136 0.00025 -1.82940 D38 2.31450 -0.00003 -0.00041 -0.00108 -0.00151 2.31300 D39 0.23999 -0.00009 0.00100 -0.00157 -0.00057 0.23943 D40 0.11279 -0.00008 0.00128 -0.00131 -0.00002 0.11277 D41 -3.04478 -0.00010 0.00321 -0.00070 0.00252 -3.04226 D42 3.11296 0.00003 0.00118 -0.00174 -0.00056 3.11240 D43 -0.04461 0.00001 0.00311 -0.00113 0.00198 -0.04263 D44 3.04773 0.00005 -0.00145 0.00011 -0.00133 3.04640 D45 -0.10450 0.00008 -0.00141 0.00005 -0.00135 -0.10585 D46 0.04805 -0.00003 -0.00142 0.00055 -0.00087 0.04718 D47 -3.10418 0.00000 -0.00138 0.00050 -0.00089 -3.10507 D48 -3.13710 -0.00001 -0.00127 0.00193 0.00066 -3.13644 D49 0.02040 0.00002 -0.00319 0.00131 -0.00187 0.01853 D50 -0.00645 -0.00002 -0.00262 0.00141 -0.00121 -0.00766 D51 -3.13213 0.00001 -0.00454 0.00079 -0.00375 -3.13588 D52 -3.13899 -0.00005 0.00078 -0.00028 0.00050 -3.13849 D53 0.00363 -0.00002 0.00127 -0.00078 0.00049 0.00412 D54 0.01365 -0.00004 0.00214 0.00025 0.00240 0.01604 D55 -3.12692 -0.00001 0.00263 -0.00025 0.00239 -3.12453 D56 1.19613 -0.00003 -0.00070 -0.00474 -0.00546 1.19068 D57 -3.03268 0.00002 -0.00002 -0.00508 -0.00507 -3.03776 D58 -0.91678 -0.00006 0.00303 -0.00580 -0.00277 -0.91955 D59 -2.99289 0.00003 -0.00085 -0.00342 -0.00429 -2.99718 D60 -0.93852 0.00007 -0.00017 -0.00376 -0.00390 -0.94243 D61 1.17738 -0.00000 0.00288 -0.00448 -0.00160 1.17578 D62 -0.87871 -0.00001 -0.00124 -0.00387 -0.00514 -0.88384 D63 1.17566 0.00003 -0.00056 -0.00421 -0.00475 1.17091 D64 -2.99162 -0.00004 0.00248 -0.00493 -0.00244 -2.99407 D65 1.80941 -0.00016 -0.00270 -0.00252 -0.00522 1.80419 D66 -0.21710 0.00001 -0.00448 -0.00061 -0.00510 -0.22220 D67 -2.34215 -0.00002 -0.00450 -0.00095 -0.00546 -2.34761 D68 -2.32151 -0.00015 -0.00142 -0.00304 -0.00446 -2.32597 D69 1.93516 0.00002 -0.00319 -0.00113 -0.00434 1.93083 D70 -0.18989 -0.00001 -0.00322 -0.00148 -0.00469 -0.19459 D71 -0.26471 -0.00011 -0.00384 -0.00237 -0.00621 -0.27092 D72 -2.29121 0.00006 -0.00562 -0.00046 -0.00610 -2.29731 D73 1.86691 0.00003 -0.00564 -0.00080 -0.00645 1.86046 D74 -2.60152 -0.00001 0.01515 0.00075 0.01590 -2.58563 D75 -0.52589 -0.00006 0.01548 0.00004 0.01552 -0.51037 D76 1.52759 -0.00005 0.01546 0.00010 0.01557 1.54316 D77 1.58630 0.00005 0.01548 0.00158 0.01706 1.60337 D78 -2.62125 -0.00001 0.01580 0.00087 0.01669 -2.60456 D79 -0.56777 0.00000 0.01579 0.00094 0.01674 -0.55103 D80 -0.53757 0.00003 0.01346 0.00143 0.01489 -0.52268 D81 1.53807 -0.00002 0.01378 0.00072 0.01452 1.55258 D82 -2.69164 -0.00001 0.01377 0.00078 0.01457 -2.67707 D83 0.49056 -0.00011 -0.00438 -0.00023 -0.00462 0.48594 D84 -1.55225 -0.00003 -0.00739 0.00137 -0.00602 -1.55826 D85 2.66977 -0.00009 -0.00823 0.00044 -0.00779 2.66198 D86 2.48347 -0.00007 -0.00303 -0.00142 -0.00443 2.47903 D87 0.44066 0.00001 -0.00604 0.00019 -0.00583 0.43483 D88 -1.62050 -0.00005 -0.00687 -0.00075 -0.00761 -1.62811 D89 -1.68245 -0.00004 -0.00120 -0.00104 -0.00224 -1.68470 D90 2.55793 0.00004 -0.00421 0.00056 -0.00364 2.55428 D91 0.49676 -0.00002 -0.00504 -0.00037 -0.00542 0.49134 D92 3.13853 0.00003 0.00133 -0.00050 0.00083 3.13936 D93 -0.01097 0.00005 0.00103 0.00014 0.00117 -0.00980 D94 -0.00417 -0.00001 0.00080 0.00004 0.00084 -0.00333 D95 3.12951 0.00001 0.00050 0.00068 0.00118 3.13069 D96 -0.02125 0.00003 -0.00068 0.00004 -0.00065 -0.02190 D97 3.12851 0.00002 -0.00037 -0.00063 -0.00100 3.12751 D98 3.13173 -0.00000 -0.00073 0.00010 -0.00063 3.13110 D99 -0.00168 -0.00002 -0.00042 -0.00057 -0.00098 -0.00267 Item Value Threshold Converged? Maximum Force 0.001298 0.002500 YES RMS Force 0.000217 0.001667 YES Maximum Displacement 0.145330 0.010000 NO RMS Displacement 0.026557 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.936989 0.000000 3 O 1.669321 1.625008 0.000000 4 O 1.594934 3.985081 2.479614 0.000000 5 O 1.591749 3.152480 2.558689 2.509642 0.000000 6 O 3.790556 1.591890 2.555988 4.982242 4.327559 7 O 4.084105 1.602397 2.526421 4.673796 4.306724 8 O 6.863671 8.763777 7.216047 5.443467 7.931401 9 O 5.457703 7.700566 6.094029 4.415085 6.741833 10 O 4.498772 6.556851 5.076335 2.906104 5.149005 11 O 1.475301 3.721483 2.621947 2.609101 2.642873 12 O 3.227080 1.483593 2.591513 4.427325 2.704422 13 O 6.112493 8.765116 7.278368 4.801551 6.478526 14 O 9.404453 11.536440 10.352294 8.092354 9.158157 15 N 6.618581 8.766680 7.346092 5.065313 6.988926 16 N 7.583129 9.967053 8.631160 6.230673 7.589368 17 C 2.642797 5.312233 3.743660 1.449410 3.605543 18 C 5.877611 7.926053 6.437502 4.294421 6.539780 19 C 3.854205 6.118299 4.519806 2.413662 4.867488 20 C 6.249861 8.475311 6.891393 4.782014 7.160935 21 C 5.085148 7.509430 5.888148 3.791736 6.127983 22 C 6.617347 9.055093 7.625373 5.191573 6.864108 23 C 8.480244 10.623244 9.375526 7.092058 8.378732 24 C 7.525847 9.398086 8.093320 5.975230 7.748128 25 C 8.389627 10.281758 9.049942 6.906011 8.403247 26 H 2.168324 2.607059 2.571545 3.306291 0.993214 27 H 3.832227 2.171230 2.569700 4.872322 4.695173 28 H 4.231337 2.166149 2.851285 4.606122 4.224932 29 H 6.718080 8.622120 7.059797 5.431426 7.925331 30 H 6.035743 8.409649 6.810358 5.097203 7.290965 31 H 7.828946 10.339453 9.018972 6.597140 7.754447 32 H 2.708248 5.412763 3.856133 2.087961 3.911257 33 H 3.135290 5.934485 4.467137 2.073395 3.674912 34 H 6.445739 8.173537 6.754413 4.865328 7.130080 35 H 3.896141 5.748326 4.172093 2.606568 5.102528 36 H 7.080165 9.447321 7.855948 5.638312 7.910802 37 H 5.203882 7.872525 6.269025 4.021947 6.099036 38 H 7.697135 9.310313 8.046864 6.131749 8.008136 39 H 9.197689 10.897778 9.746641 7.726839 9.146020 6 7 8 9 10 6 O 0.000000 7 O 2.487951 0.000000 8 O 9.404099 8.825955 0.000000 9 O 8.080835 8.187612 2.636118 0.000000 10 O 7.585036 6.755635 3.199798 3.555426 0.000000 11 O 4.022852 5.056423 7.188775 5.293307 5.272560 12 O 2.594520 2.630426 9.631931 8.527563 7.093915 13 O 9.752806 9.315351 4.340205 4.282100 3.038810 14 O 12.874345 11.751826 7.503316 8.548483 6.067666 15 N 9.884634 8.915840 3.586709 4.788593 2.353451 16 N 11.170958 10.327190 5.648662 6.342437 4.183149 17 C 6.116843 6.040320 4.561370 3.249070 2.410800 18 C 8.909555 8.034845 2.383818 3.620945 1.415181 19 C 6.907533 6.520556 3.096603 2.418485 1.432291 20 C 9.239907 8.716844 1.417605 2.463842 2.394423 21 C 8.157307 7.980658 2.426699 1.427194 2.373257 22 C 10.163488 9.427184 4.394506 4.979427 2.980930 23 C 11.919089 10.813357 6.314368 7.413258 4.902109 24 C 10.615074 9.359291 4.420847 6.022178 3.304378 25 C 11.579914 10.271580 5.687541 7.190902 4.449815 26 H 3.799073 3.832677 8.739337 7.559327 5.988520 27 H 0.972550 2.839122 8.856008 7.491626 7.328165 28 H 3.369169 0.973007 8.727331 8.312408 6.468524 29 H 9.109614 8.766227 0.977141 1.982691 3.638905 30 H 8.724447 9.002456 3.212261 0.969154 4.298879 31 H 11.520485 10.829185 6.346022 6.732764 4.859968 32 H 5.952471 6.303293 4.894438 2.997267 3.351001 33 H 6.848692 6.732007 4.986459 3.816096 2.598696 34 H 9.156954 8.069569 2.329987 4.180846 2.068021 35 H 6.409382 5.997531 3.059499 2.463098 2.080006 36 H 10.221461 9.749072 2.081028 3.054420 3.238378 37 H 8.545981 8.506844 3.320213 2.091515 2.871833 38 H 10.502884 9.099684 4.232909 6.137845 3.429214 39 H 12.239651 10.762976 6.442149 8.131608 5.303381 11 12 13 14 15 11 O 0.000000 12 O 4.033583 0.000000 13 O 6.462055 8.982676 0.000000 14 O 10.194633 11.462463 4.570267 0.000000 15 N 7.339661 9.139419 2.307719 4.062655 0.000000 16 N 8.217617 10.027008 2.284454 2.287296 2.335586 17 C 3.006823 5.764315 3.700348 7.570276 4.371432 18 C 6.539519 8.501757 2.801276 5.528461 1.470184 19 C 4.303168 6.780402 3.403512 7.207416 3.478956 20 C 6.583929 9.156590 2.927078 6.433000 2.564297 21 C 5.201236 8.169568 2.952361 7.169373 3.460864 22 C 7.189117 9.267373 1.222893 3.592516 1.400547 23 C 9.271869 10.664012 3.619872 1.218455 2.847298 24 C 8.407265 9.738213 3.549008 3.576668 1.383338 25 C 9.297314 10.466853 4.070853 2.396502 2.409334 26 H 3.104357 1.811399 7.458870 9.986203 7.872610 27 H 3.915464 3.399310 9.554224 12.880838 9.668817 28 H 5.405705 2.815289 9.044407 11.146566 8.501823 29 H 6.865962 9.556346 4.747189 8.297977 4.371260 30 H 5.689089 9.177889 4.406591 8.789049 5.250650 31 H 8.353022 10.299489 2.470965 2.483284 3.241858 32 H 2.504670 5.927693 4.295787 8.454817 5.239487 33 H 3.496675 6.145805 3.016242 6.816095 4.068490 34 H 7.204508 8.848396 3.844264 5.920389 2.052120 35 H 4.348100 6.623551 4.457205 8.099506 4.228286 36 H 7.334027 10.053550 2.689621 6.052057 2.640743 37 H 5.195217 8.369520 2.328239 6.833474 3.574523 38 H 8.643033 9.768499 4.385643 4.508492 2.082085 39 H 10.186123 11.071953 5.152482 2.704871 3.390320 16 17 18 19 20 16 N 0.000000 17 C 5.488410 0.000000 18 C 3.695294 3.582058 0.000000 19 C 5.125426 1.512285 2.346318 0.000000 20 C 4.411337 3.726044 1.544201 2.411502 0.000000 21 C 4.962247 2.531651 2.431353 1.537404 1.547114 22 C 1.379617 4.321585 2.477166 3.811756 3.095941 23 C 1.414424 6.536135 4.312848 6.061109 5.257824 24 C 2.675328 5.515603 2.466077 4.611332 3.699291 25 C 2.386358 6.477575 3.730522 5.757732 4.875996 26 H 8.504512 4.506709 7.394241 5.713622 8.045727 27 H 11.086833 5.874753 8.590216 6.538451 8.796193 28 H 9.860617 6.015693 7.728926 6.439409 8.564914 29 H 6.328189 4.491665 3.109040 3.131234 1.921856 30 H 6.552261 3.816686 4.252123 3.201158 2.937785 31 H 1.014405 5.793192 4.494748 5.635540 5.032476 32 H 6.295019 1.094017 4.372293 2.144587 4.168418 33 H 4.743559 1.093901 3.644056 2.149006 3.896982 34 H 4.386630 4.368289 1.094489 3.024784 2.141856 35 H 6.093494 2.148955 2.897883 1.098537 2.882769 36 H 4.060468 4.470605 2.204824 3.337110 1.096387 37 H 4.555250 2.609007 2.951691 2.179120 2.178034 38 H 3.757339 5.805353 2.577854 4.742433 3.846943 39 H 3.377231 7.413948 4.590869 6.663034 5.777690 21 22 23 24 25 21 C 0.000000 22 C 3.591698 0.000000 23 C 6.035775 2.519646 0.000000 24 C 4.754030 2.419098 2.430179 0.000000 25 C 5.867950 2.848042 1.455872 1.349260 0.000000 26 H 7.020917 7.806243 9.230828 8.562624 9.208449 27 H 7.708035 9.998101 11.871263 10.446933 11.488571 28 H 7.950302 9.045839 10.246150 8.831249 9.675010 29 H 2.318258 5.017370 7.115037 5.318067 6.578756 30 H 1.962976 5.242316 7.706490 6.535588 7.624084 31 H 5.386604 2.029003 2.072543 3.689603 3.307072 32 H 2.725245 5.100541 7.434372 6.458859 7.438107 33 H 2.835139 3.710517 5.866102 5.233616 6.020473 34 H 3.231081 3.339041 4.712812 2.461515 3.810549 35 H 2.160935 4.779188 6.925233 5.213979 6.449857 36 H 2.213731 2.878043 4.949549 3.754279 4.746163 37 H 1.090950 3.268860 5.787778 4.950835 5.887770 38 H 5.001710 3.360457 3.432412 1.084704 2.130597 39 H 6.842035 3.929670 2.187935 2.125900 1.081680 26 27 28 29 30 26 H 0.000000 27 H 4.344892 0.000000 28 H 3.796920 3.750039 0.000000 29 H 8.714833 8.493630 8.775556 0.000000 30 H 8.132112 8.132760 9.155912 2.536770 0.000000 31 H 8.681856 11.467058 10.389783 6.939698 6.828221 32 H 4.749098 5.622694 6.439589 4.608297 3.414462 33 H 4.654378 6.713548 6.615524 5.035285 4.218946 34 H 7.911357 8.809167 7.725936 3.189055 4.891784 35 H 5.828551 5.937075 5.998450 2.943808 3.392479 36 H 8.835334 9.791164 9.579131 2.555292 3.212206 37 H 7.045172 8.165157 8.466097 3.247831 2.180050 38 H 8.761788 10.297315 8.561431 5.169542 6.751543 39 H 9.896703 12.172647 10.104782 7.372372 8.600870 31 32 33 34 35 31 H 0.000000 32 H 6.508781 0.000000 33 H 4.921187 1.791574 0.000000 34 H 5.284708 5.157139 4.576598 0.000000 35 H 6.668875 2.526840 3.054424 3.235060 0.000000 36 H 4.593857 4.857354 4.432611 2.817663 3.929632 37 H 4.791007 2.719584 2.526217 3.926843 3.037401 38 H 4.771096 6.748187 5.713852 2.099794 5.129218 39 H 4.220554 8.403570 6.997727 4.471474 7.271573 36 37 38 39 36 H 0.000000 37 H 2.395576 0.000000 38 H 4.081664 5.412073 0.000000 39 H 5.672714 6.927801 2.487394 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.781602 -0.158328 -1.002856 2 15 0 -5.119747 -0.757155 0.670578 3 8 0 -3.709840 -0.004776 0.376066 4 8 0 -1.336551 -0.020401 -0.342086 5 8 0 -2.896359 -1.706973 -1.352420 6 8 0 -6.238677 0.356180 0.464191 7 8 0 -5.107160 -0.938036 2.262683 8 8 0 2.678790 3.150809 1.515816 9 8 0 1.062636 3.682660 -0.497713 10 8 0 1.342008 0.354364 0.721077 11 8 0 -3.125272 0.835161 -2.037933 12 8 0 -5.299182 -1.984849 -0.142821 13 8 0 3.290697 0.197665 -1.605384 14 8 0 6.090740 -3.230650 -0.467950 15 7 0 3.628904 -0.195887 0.643238 16 7 0 4.681175 -1.503808 -0.980655 17 6 0 -0.310362 0.778120 -0.982467 18 6 0 2.639911 0.813522 1.048734 19 6 0 0.581106 1.383698 0.078461 20 6 0 2.809973 2.226364 0.449141 21 6 0 1.607051 2.363483 -0.514051 22 6 0 3.822973 -0.455717 -0.719245 23 6 0 5.358519 -2.343567 -0.065993 24 6 0 4.228880 -0.988406 1.605302 25 6 0 5.064923 -2.008274 1.319988 26 1 0 -3.802922 -2.064535 -1.160675 27 1 0 -5.930088 1.257169 0.661284 28 1 0 -4.526055 -1.665479 2.545325 29 1 0 2.133380 3.879025 1.159397 30 1 0 1.416719 4.170640 -1.256501 31 1 0 4.833894 -1.698462 -1.964425 32 1 0 -0.778446 1.574094 -1.569150 33 1 0 0.275458 0.126917 -1.637729 34 1 0 2.747976 0.905390 2.133993 35 1 0 -0.031524 1.913172 0.820840 36 1 0 3.773645 2.345375 -0.060015 37 1 0 1.896829 2.060662 -1.521276 38 1 0 3.982612 -0.719957 2.627002 39 1 0 5.525729 -2.598473 2.100599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3227696 0.0789617 0.0719567 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2758.6821616116 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45118243 A.U. after 11 cycles Convg = 0.7685D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002407413 RMS 0.000290655 Step number 35 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 1.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00190 0.00253 0.00287 0.00359 Eigenvalues --- 0.00526 0.01128 0.01435 0.01653 0.02240 Eigenvalues --- 0.02483 0.02598 0.02643 0.02668 0.02794 Eigenvalues --- 0.02828 0.02884 0.03473 0.03614 0.03657 Eigenvalues --- 0.04219 0.04678 0.04989 0.05227 0.05412 Eigenvalues --- 0.05433 0.05499 0.05674 0.05789 0.05955 Eigenvalues --- 0.06052 0.06547 0.06760 0.07609 0.07923 Eigenvalues --- 0.08666 0.10647 0.11712 0.13560 0.14005 Eigenvalues --- 0.14616 0.14967 0.15056 0.15405 0.15840 Eigenvalues --- 0.15917 0.16002 0.16015 0.16062 0.16211 Eigenvalues --- 0.16292 0.16664 0.17264 0.17830 0.18343 Eigenvalues --- 0.19494 0.19834 0.21094 0.21494 0.22095 Eigenvalues --- 0.22254 0.22436 0.22574 0.23606 0.23619 Eigenvalues --- 0.24185 0.24605 0.25025 0.25556 0.26666 Eigenvalues --- 0.28060 0.28800 0.30745 0.33650 0.33938 Eigenvalues --- 0.34246 0.34299 0.34351 0.34826 0.37345 Eigenvalues --- 0.37792 0.39425 0.41682 0.45038 0.46937 Eigenvalues --- 0.48547 0.49302 0.49981 0.51105 0.51684 Eigenvalues --- 0.52457 0.52936 0.54527 0.56879 0.61023 Eigenvalues --- 0.61062 0.62774 0.65336 0.69418 0.77072 Eigenvalues --- 0.77437 0.78352 0.91740 0.92802 0.93785 Eigenvalues --- 0.95176 0.99046 0.99906 1.00560 1.02327 Eigenvalues --- 1.470401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.336 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.85487 -0.83677 0.27924 -0.65876 0.57476 DIIS coeff's: 0.26984 -0.69967 0.14670 0.06979 Cosine: 0.646 > 0.500 Length: 1.629 GDIIS step was calculated using 9 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.03791604 RMS(Int)= 0.00055971 Iteration 2 RMS(Cart)= 0.00151916 RMS(Int)= 0.00003010 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00003010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15456 -0.00000 -0.00042 0.00010 -0.00032 3.15424 R2 3.01399 0.00007 -0.00140 -0.00066 -0.00207 3.01192 R3 3.00797 -0.00035 0.00253 -0.00011 0.00241 3.01038 R4 2.78792 -0.00050 0.00085 -0.00005 0.00080 2.78872 R5 3.07082 -0.00241 0.00362 -0.00004 0.00358 3.07440 R6 3.00824 0.00081 -0.00275 -0.00010 -0.00285 3.00539 R7 3.02809 0.00083 -0.00112 -0.00019 -0.00131 3.02678 R8 2.80358 -0.00062 0.00021 -0.00017 0.00004 2.80362 R9 2.73899 -0.00045 -0.00010 -0.00046 -0.00056 2.73843 R10 1.87690 -0.00087 0.00102 -0.00064 0.00038 1.87728 R11 1.83785 -0.00047 0.00017 -0.00030 -0.00012 1.83773 R12 1.83872 -0.00035 0.00008 -0.00025 -0.00017 1.83855 R13 2.67889 -0.00107 0.00181 -0.00091 0.00090 2.67979 R14 1.84653 -0.00023 -0.00016 0.00028 0.00011 1.84664 R15 2.69701 0.00046 0.00051 0.00057 0.00107 2.69808 R16 1.83143 -0.00010 -0.00018 0.00013 -0.00005 1.83139 R17 2.67431 0.00039 -0.00066 0.00004 -0.00059 2.67371 R18 2.70664 -0.00077 0.00272 -0.00097 0.00177 2.70841 R19 2.31093 0.00019 0.00070 0.00011 0.00081 2.31174 R20 2.30255 0.00007 0.00009 0.00003 0.00012 2.30266 R21 2.77824 -0.00035 0.00207 -0.00004 0.00202 2.78027 R22 2.64665 -0.00034 -0.00156 -0.00041 -0.00196 2.64469 R23 2.61413 -0.00016 -0.00019 -0.00003 -0.00021 2.61392 R24 2.60710 -0.00033 0.00031 -0.00018 0.00013 2.60723 R25 2.67287 -0.00018 0.00003 -0.00019 -0.00017 2.67270 R26 1.91695 -0.00011 0.00003 -0.00008 -0.00005 1.91689 R27 2.85781 0.00029 0.00020 0.00020 0.00039 2.85820 R28 2.06739 -0.00004 0.00025 -0.00022 0.00003 2.06742 R29 2.06717 -0.00001 -0.00025 0.00015 -0.00010 2.06707 R30 2.91812 0.00037 -0.00182 0.00075 -0.00108 2.91704 R31 2.06828 0.00002 -0.00000 -0.00018 -0.00018 2.06810 R32 2.90527 0.00000 -0.00044 0.00012 -0.00032 2.90495 R33 2.07593 0.00010 -0.00069 0.00021 -0.00048 2.07546 R34 2.92362 0.00018 -0.00014 0.00007 -0.00011 2.92351 R35 2.07187 0.00017 -0.00065 0.00042 -0.00023 2.07164 R36 2.06160 -0.00020 -0.00007 -0.00009 -0.00016 2.06143 R37 2.75120 -0.00049 0.00055 -0.00043 0.00011 2.75131 R38 2.54973 0.00003 0.00014 -0.00002 0.00011 2.54985 R39 2.04979 -0.00011 0.00008 -0.00012 -0.00004 2.04975 R40 2.04408 -0.00005 -0.00000 -0.00005 -0.00005 2.04403 A1 1.72503 0.00043 0.00294 0.00178 0.00472 1.72975 A2 1.80371 -0.00015 -0.00253 -0.00069 -0.00321 1.80049 A3 1.96934 -0.00054 0.00057 -0.00174 -0.00117 1.96817 A4 1.81361 -0.00059 -0.00361 -0.00238 -0.00599 1.80763 A5 2.03029 0.00022 0.00091 0.00123 0.00215 2.03244 A6 2.07637 0.00058 0.00149 0.00164 0.00313 2.07950 A7 1.83645 0.00029 0.00116 0.00128 0.00245 1.83890 A8 1.79828 -0.00014 -0.00163 -0.00142 -0.00307 1.79521 A9 1.97003 -0.00001 -0.00209 0.00118 -0.00091 1.96911 A10 1.78573 0.00009 0.00056 0.00030 0.00085 1.78659 A11 2.00717 -0.00034 0.00077 -0.00114 -0.00036 2.00681 A12 2.04012 0.00016 0.00127 -0.00017 0.00109 2.04121 A13 2.20133 -0.00103 -0.00639 -0.00528 -0.01167 2.18966 A14 2.10142 -0.00010 0.00167 0.00108 0.00274 2.10416 A15 1.95375 -0.00018 -0.00581 -0.00363 -0.00944 1.94431 A16 1.98080 0.00009 0.00222 0.00066 0.00288 1.98368 A17 1.95811 -0.00010 0.00163 -0.00128 0.00036 1.95847 A18 1.83712 0.00005 -0.00142 0.00070 -0.00072 1.83639 A19 1.89344 -0.00008 0.00016 -0.00019 -0.00003 1.89341 A20 1.93685 0.00020 0.00079 0.00005 0.00106 1.93791 A21 2.08163 -0.00032 0.00038 0.00008 0.00034 2.08197 A22 2.08666 0.00030 -0.00022 0.00007 -0.00026 2.08640 A23 2.10619 0.00003 0.00031 -0.00001 0.00023 2.10642 A24 2.24773 -0.00005 -0.00025 -0.00017 -0.00043 2.24730 A25 2.00776 0.00006 -0.00008 0.00018 0.00010 2.00785 A26 2.02764 -0.00002 0.00032 -0.00001 0.00031 2.02794 A27 1.90500 0.00023 0.00212 0.00050 0.00262 1.90762 A28 1.91224 -0.00010 -0.00021 0.00055 0.00034 1.91258 A29 1.89215 0.00001 -0.00144 -0.00093 -0.00237 1.88977 A30 1.91461 0.00003 0.00116 -0.00051 0.00065 1.91526 A31 1.92083 -0.00033 -0.00075 0.00007 -0.00067 1.92015 A32 1.91880 0.00016 -0.00089 0.00032 -0.00057 1.91823 A33 1.90745 0.00032 -0.00060 0.00111 0.00048 1.90793 A34 1.88384 -0.00026 0.00092 -0.00027 0.00075 1.88459 A35 1.92556 -0.00007 0.00040 -0.00092 -0.00056 1.92500 A36 2.03421 -0.00017 0.00008 0.00002 0.00005 2.03426 A37 1.83869 0.00002 -0.00099 -0.00018 -0.00115 1.83754 A38 1.87270 0.00016 0.00018 0.00014 0.00033 1.87303 A39 1.91786 -0.00008 -0.00072 0.00049 -0.00023 1.91763 A40 1.85084 0.00014 0.00088 0.00077 0.00175 1.85260 A41 1.91712 0.00005 -0.00198 -0.00039 -0.00242 1.91470 A42 1.95865 -0.00000 -0.00113 -0.00064 -0.00183 1.95682 A43 1.91596 0.00003 0.00153 0.00028 0.00184 1.91780 A44 1.90227 -0.00014 0.00133 -0.00051 0.00081 1.90308 A45 1.86951 0.00004 0.00062 -0.00041 0.00023 1.86973 A46 1.91634 -0.00007 0.00009 -0.00043 -0.00036 1.91598 A47 1.93905 0.00005 -0.00127 0.00088 -0.00039 1.93866 A48 1.81028 -0.00009 0.00055 0.00007 0.00064 1.81092 A49 1.95674 -0.00003 0.00098 -0.00039 0.00056 1.95730 A50 1.96565 0.00008 -0.00074 0.00017 -0.00059 1.96506 A51 1.90720 -0.00004 -0.00029 0.00076 0.00042 1.90763 A52 1.95130 0.00001 -0.00070 -0.00069 -0.00137 1.94993 A53 1.94815 0.00001 -0.00080 -0.00028 -0.00106 1.94709 A54 1.79511 -0.00003 0.00200 -0.00052 0.00155 1.79666 A55 1.93497 0.00001 0.00073 0.00035 0.00108 1.93605 A56 1.92161 0.00004 -0.00071 0.00038 -0.00040 1.92122 A57 2.14778 -0.00002 0.00011 -0.00007 0.00003 2.14781 A58 2.14047 -0.00004 -0.00049 -0.00007 -0.00058 2.13989 A59 1.99486 0.00005 0.00040 0.00014 0.00056 1.99541 A60 2.10215 -0.00004 0.00023 -0.00006 0.00017 2.10232 A61 2.21794 -0.00002 -0.00006 -0.00009 -0.00014 2.21780 A62 1.96310 0.00006 -0.00017 0.00015 -0.00003 1.96307 A63 2.15883 -0.00013 -0.00004 -0.00012 -0.00014 2.15869 A64 1.99854 -0.00001 0.00034 -0.00007 0.00027 1.99880 A65 2.12577 0.00014 -0.00029 0.00018 -0.00012 2.12565 A66 2.09479 0.00002 -0.00011 -0.00000 -0.00012 2.09468 A67 2.06627 0.00002 0.00006 0.00011 0.00017 2.06644 A68 2.12209 -0.00004 0.00006 -0.00011 -0.00005 2.12204 D1 -2.54550 0.00018 -0.03083 -0.02048 -0.05130 -2.59680 D2 -0.68365 -0.00035 -0.03435 -0.02263 -0.05698 -0.74063 D3 1.58159 -0.00009 -0.03397 -0.02221 -0.05617 1.52542 D4 -2.40310 0.00000 0.02744 0.01486 0.04228 -2.36082 D5 2.02637 0.00017 0.03006 0.01560 0.04567 2.07204 D6 -0.29117 -0.00027 0.03055 0.01453 0.04508 -0.24608 D7 0.64694 0.00001 0.03666 0.01516 0.05181 0.69875 D8 2.44101 0.00025 0.03795 0.01614 0.05410 2.49511 D9 -1.55143 0.00046 0.03703 0.01693 0.05396 -1.49748 D10 -1.82143 0.00044 0.01445 0.01184 0.02631 -1.79512 D11 2.59687 0.00030 0.01407 0.01161 0.02568 2.62256 D12 0.38067 0.00021 0.01495 0.01210 0.02703 0.40770 D13 -0.51041 0.00000 -0.00457 -0.00054 -0.00509 -0.51550 D14 1.36364 -0.00003 -0.00578 -0.00157 -0.00734 1.35630 D15 -2.68939 0.00003 -0.00324 -0.00228 -0.00554 -2.69493 D16 -1.34204 -0.00008 -0.01106 -0.00395 -0.01501 -1.35706 D17 3.03789 -0.00037 -0.01198 -0.00498 -0.01695 3.02094 D18 0.82888 -0.00011 -0.01423 -0.00363 -0.01787 0.81101 D19 2.58866 -0.00012 -0.02472 -0.02055 -0.04527 2.54339 D20 0.49187 -0.00024 -0.02732 -0.02057 -0.04788 0.44398 D21 -1.60223 -0.00038 -0.02524 -0.02071 -0.04596 -1.64819 D22 -2.40753 0.00008 0.00603 -0.00094 0.00506 -2.40247 D23 -0.45274 -0.00003 0.00699 -0.00127 0.00575 -0.44699 D24 1.73325 0.00006 0.00517 -0.00073 0.00445 1.73770 D25 -2.58852 -0.00013 0.01462 -0.00022 0.01443 -2.57409 D26 1.71924 -0.00007 0.01276 0.00034 0.01306 1.73230 D27 -0.44195 -0.00013 0.01480 0.00057 0.01539 -0.42657 D28 -2.33337 0.00019 0.01066 0.00066 0.01129 -2.32208 D29 -0.10518 0.00002 0.01102 0.00125 0.01219 -0.09298 D30 1.93596 0.00003 0.01198 0.00075 0.01272 1.94867 D31 2.51494 0.00009 -0.01510 -0.00088 -0.01596 2.49898 D32 0.39435 0.00004 -0.01389 -0.00085 -0.01469 0.37966 D33 -1.65871 0.00010 -0.01491 -0.00047 -0.01538 -1.67409 D34 1.17184 -0.00006 0.00270 -0.00094 0.00180 1.17363 D35 -0.96895 0.00014 0.00189 -0.00149 0.00037 -0.96858 D36 -3.04252 0.00003 0.00231 -0.00155 0.00076 -3.04176 D37 -1.82940 -0.00016 0.00132 -0.00205 -0.00070 -1.83010 D38 2.31300 0.00004 0.00051 -0.00261 -0.00213 2.31087 D39 0.23943 -0.00007 0.00093 -0.00266 -0.00174 0.23769 D40 0.11277 -0.00003 -0.00006 -0.00168 -0.00173 0.11105 D41 -3.04226 -0.00017 0.00094 -0.00173 -0.00077 -3.04303 D42 3.11240 0.00009 0.00130 -0.00055 0.00076 3.11316 D43 -0.04263 -0.00005 0.00231 -0.00060 0.00171 -0.04092 D44 3.04640 0.00005 -0.00055 0.00139 0.00086 3.04727 D45 -0.10585 0.00010 0.00026 0.00110 0.00138 -0.10447 D46 0.04718 -0.00002 -0.00193 0.00026 -0.00168 0.04550 D47 -3.10507 0.00002 -0.00111 -0.00004 -0.00116 -3.10623 D48 -3.13644 -0.00006 -0.00073 0.00151 0.00079 -3.13565 D49 0.01853 0.00008 -0.00174 0.00156 -0.00016 0.01837 D50 -0.00766 -0.00005 -0.00249 0.00115 -0.00133 -0.00900 D51 -3.13588 0.00009 -0.00350 0.00121 -0.00229 -3.13817 D52 -3.13849 -0.00009 -0.00115 0.00080 -0.00035 -3.13884 D53 0.00412 -0.00004 0.00052 -0.00191 -0.00139 0.00273 D54 0.01604 -0.00009 0.00063 0.00116 0.00180 0.01784 D55 -3.12453 -0.00005 0.00230 -0.00155 0.00076 -3.12377 D56 1.19068 -0.00005 -0.00207 -0.00551 -0.00762 1.18305 D57 -3.03776 0.00008 -0.00213 -0.00463 -0.00673 -3.04449 D58 -0.91955 -0.00008 -0.00014 -0.00552 -0.00565 -0.92520 D59 -2.99718 -0.00001 -0.00031 -0.00484 -0.00519 -3.00237 D60 -0.94243 0.00011 -0.00038 -0.00396 -0.00430 -0.94672 D61 1.17578 -0.00004 0.00162 -0.00484 -0.00322 1.17257 D62 -0.88384 -0.00001 -0.00115 -0.00472 -0.00592 -0.88976 D63 1.17091 0.00012 -0.00121 -0.00384 -0.00502 1.16589 D64 -2.99407 -0.00004 0.00078 -0.00473 -0.00394 -2.99801 D65 1.80419 -0.00015 -0.00300 -0.00165 -0.00463 1.79956 D66 -0.22220 -0.00005 -0.00357 -0.00103 -0.00462 -0.22682 D67 -2.34761 -0.00007 -0.00356 -0.00107 -0.00461 -2.35222 D68 -2.32597 -0.00005 -0.00299 -0.00037 -0.00336 -2.32932 D69 1.93083 0.00005 -0.00356 0.00024 -0.00334 1.92749 D70 -0.19459 0.00002 -0.00354 0.00020 -0.00334 -0.19792 D71 -0.27092 -0.00002 -0.00406 -0.00049 -0.00456 -0.27548 D72 -2.29731 0.00008 -0.00463 0.00013 -0.00454 -2.30185 D73 1.86046 0.00006 -0.00461 0.00008 -0.00453 1.85593 D74 -2.58563 -0.00005 0.01057 0.00095 0.01153 -2.57410 D75 -0.51037 -0.00007 0.01071 0.00022 0.01096 -0.49941 D76 1.54316 -0.00004 0.01127 0.00054 0.01184 1.55501 D77 1.60337 -0.00005 0.01151 0.00022 0.01173 1.61510 D78 -2.60456 -0.00007 0.01165 -0.00050 0.01116 -2.59340 D79 -0.55103 -0.00003 0.01221 -0.00019 0.01205 -0.53898 D80 -0.52268 0.00001 0.00939 0.00064 0.01005 -0.51262 D81 1.55258 -0.00001 0.00954 -0.00008 0.00948 1.56206 D82 -2.67707 0.00002 0.01009 0.00024 0.01037 -2.66670 D83 0.48594 -0.00003 -0.00451 0.00116 -0.00335 0.48259 D84 -1.55826 0.00003 -0.00499 0.00088 -0.00409 -1.56235 D85 2.66198 0.00001 -0.00657 0.00058 -0.00600 2.65598 D86 2.47903 -0.00005 -0.00351 0.00055 -0.00292 2.47611 D87 0.43483 0.00001 -0.00400 0.00027 -0.00366 0.43117 D88 -1.62811 -0.00001 -0.00557 -0.00003 -0.00557 -1.63368 D89 -1.68470 -0.00010 -0.00238 0.00022 -0.00215 -1.68685 D90 2.55428 -0.00004 -0.00286 -0.00006 -0.00289 2.55140 D91 0.49134 -0.00006 -0.00444 -0.00036 -0.00480 0.48654 D92 3.13936 0.00002 0.00194 -0.00160 0.00034 3.13970 D93 -0.00980 0.00004 0.00236 -0.00161 0.00076 -0.00905 D94 -0.00333 -0.00003 0.00014 0.00133 0.00146 -0.00187 D95 3.13069 -0.00001 0.00056 0.00132 0.00188 3.13257 D96 -0.02190 0.00007 0.00060 -0.00066 -0.00006 -0.02196 D97 3.12751 0.00004 0.00017 -0.00065 -0.00049 3.12702 D98 3.13110 0.00002 -0.00028 -0.00035 -0.00062 3.13049 D99 -0.00267 -0.00000 -0.00071 -0.00034 -0.00105 -0.00371 Item Value Threshold Converged? Maximum Force 0.002407 0.002500 YES RMS Force 0.000291 0.001667 YES Maximum Displacement 0.207290 0.010000 NO RMS Displacement 0.037709 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.929757 0.000000 3 O 1.669150 1.626902 0.000000 4 O 1.593840 4.001168 2.483660 0.000000 5 O 1.593025 3.159494 2.556287 2.503896 0.000000 6 O 3.771878 1.590381 2.558697 4.974566 4.336134 7 O 4.084831 1.601704 2.524288 4.708931 4.307045 8 O 6.855037 8.734208 7.176929 5.453126 7.943645 9 O 5.446029 7.646431 6.050906 4.423878 6.751721 10 O 4.495449 6.561008 5.049704 2.904606 5.168888 11 O 1.475727 3.685397 2.621134 2.610250 2.646780 12 O 3.218344 1.483613 2.592355 4.446770 2.716862 13 O 6.098471 8.763163 7.249194 4.772546 6.499636 14 O 9.398633 11.580981 10.340014 8.063681 9.184985 15 N 6.612606 8.783066 7.322874 5.051527 7.011499 16 N 7.574388 9.992506 8.611957 6.201646 7.614988 17 C 2.643648 5.308344 3.732060 1.449114 3.622962 18 C 5.872574 7.928545 6.409650 4.292251 6.559493 19 C 3.843609 6.097723 4.485780 2.415843 4.877617 20 C 6.241396 8.455641 6.856247 4.782369 7.178208 21 C 5.075429 7.478650 5.852023 3.792322 6.144011 22 C 6.607848 9.068256 7.601388 5.166682 6.888023 23 C 8.474595 10.661848 9.360852 7.066535 8.405126 24 C 7.524298 9.430663 8.076897 5.965267 7.773021 25 C 8.388041 10.324281 9.037208 6.890158 8.430011 26 H 2.163218 2.623380 2.578749 3.312112 0.993415 27 H 3.819360 2.171684 2.576535 4.861115 4.705832 28 H 4.245979 2.165690 2.856050 4.667703 4.225866 29 H 6.703674 8.574275 7.012693 5.439666 7.930538 30 H 6.015841 8.344734 6.761144 5.096348 7.295462 31 H 7.816687 10.360819 8.998146 6.561711 7.778233 32 H 2.699590 5.383459 3.836990 2.087958 3.916854 33 H 3.155300 5.957798 4.474653 2.071376 3.720358 34 H 6.445011 8.182023 6.730313 4.872554 7.149586 35 H 3.873894 5.705586 4.121900 2.613485 5.095173 36 H 7.071533 9.429426 7.821936 5.633991 7.931289 37 H 5.198507 7.849995 6.240791 4.018111 6.124505 38 H 7.698565 9.344565 8.031986 6.130444 8.032000 39 H 9.198922 10.949664 9.738075 7.714209 9.173892 6 7 8 9 10 6 O 0.000000 7 O 2.487091 0.000000 8 O 9.313222 8.821579 0.000000 9 O 7.962749 8.156831 2.633256 0.000000 10 O 7.543896 6.780943 3.197683 3.554813 0.000000 11 O 3.967306 5.034807 7.176261 5.277864 5.267094 12 O 2.592948 2.630722 9.632040 8.495339 7.129934 13 O 9.700778 9.336191 4.341612 4.281086 3.040448 14 O 12.878700 11.819749 7.505906 8.547629 6.069618 15 N 9.852566 8.957151 3.589036 4.787942 2.354476 16 N 11.151319 10.375758 5.650821 6.341493 4.185358 17 C 6.074006 6.056926 4.564685 3.255069 2.411533 18 C 8.861120 8.061946 2.383924 3.619705 1.414867 19 C 6.838273 6.523541 3.100628 2.419161 1.433228 20 C 9.161691 8.722341 1.418083 2.463115 2.394354 21 C 8.068666 7.973886 2.426726 1.427763 2.375416 22 C 10.128478 9.463753 4.396112 4.978562 2.982748 23 C 11.915168 10.875938 6.316747 7.412307 4.903919 24 C 10.602335 9.417728 4.422384 6.021162 3.305463 25 C 11.579697 10.339584 5.689409 7.189928 4.451441 26 H 3.816448 3.843998 8.753455 7.556508 6.020670 27 H 0.972485 2.836700 8.739593 7.355151 7.263478 28 H 3.367351 0.972917 8.780098 8.334191 6.542185 29 H 8.997550 8.742883 0.977202 1.977456 3.633694 30 H 8.592049 8.962545 3.216570 0.969128 4.299799 31 H 11.497585 10.872669 6.348247 6.731575 4.861626 32 H 5.881763 6.296967 4.901527 3.007799 3.352476 33 H 6.833865 6.771211 4.982236 3.819284 2.600967 34 H 9.115587 8.103515 2.330999 4.180886 2.067284 35 H 6.317144 5.980218 3.071229 2.461655 2.078902 36 H 10.142798 9.756885 2.081078 3.054114 3.239796 37 H 8.465969 8.507649 3.318942 2.091213 2.880423 38 H 10.492491 9.160665 4.233931 6.136910 3.429647 39 H 12.251074 10.840976 6.443530 8.130467 5.305032 11 12 13 14 15 11 O 0.000000 12 O 3.986980 0.000000 13 O 6.441834 9.014646 0.000000 14 O 10.182325 11.552814 4.570428 0.000000 15 N 7.328722 9.193816 2.307178 4.062450 0.000000 16 N 8.202509 10.093528 2.284524 2.287379 2.335187 17 C 3.005407 5.775205 3.674946 7.548970 4.358866 18 C 6.530518 8.538327 2.801409 5.529385 1.471255 19 C 4.289855 6.783556 3.394108 7.202487 3.477015 20 C 6.570851 9.167930 2.927773 6.433311 2.564748 21 C 5.186776 8.164631 2.949237 7.167500 3.460086 22 C 7.173836 9.318434 1.223322 3.592497 1.399509 23 C 9.260035 10.746836 3.619823 1.218518 2.847024 24 C 8.400611 9.811873 3.548631 3.576721 1.383227 25 C 9.290061 10.553458 4.070717 2.396527 2.409199 26 H 3.081176 1.829637 7.485992 10.040987 7.912862 27 H 3.875653 3.400006 9.479284 12.853520 9.608641 28 H 5.400308 2.810557 9.112467 11.257338 8.593918 29 H 6.848153 9.535145 4.746853 8.299458 4.371961 30 H 5.662519 9.133473 4.408035 8.791911 5.254070 31 H 8.334007 10.360956 2.470788 2.483689 3.241273 32 H 2.493110 5.905669 4.271647 8.433670 5.229318 33 H 3.511972 6.190017 2.982146 6.787222 4.048318 34 H 7.200328 8.890906 3.843891 5.919868 2.052099 35 H 4.324263 6.601996 4.450306 8.099360 4.232132 36 H 7.319666 10.068371 2.693460 6.053258 2.641713 37 H 5.182808 8.373120 2.327521 6.833245 3.575822 38 H 8.639899 9.842693 4.385231 4.508477 2.082146 39 H 10.181657 11.169461 5.152327 2.704982 3.390153 16 17 18 19 20 16 N 0.000000 17 C 5.465690 0.000000 18 C 3.696098 3.578086 0.000000 19 C 5.119153 1.512494 2.347691 0.000000 20 C 4.411696 3.723022 1.543631 2.412812 0.000000 21 C 4.960004 2.530126 2.431469 1.537234 1.547057 22 C 1.379685 4.300771 2.477457 3.805490 3.096220 23 C 1.414333 6.516521 4.313702 6.056749 5.257989 24 C 2.675192 5.506261 2.466728 4.611631 3.698704 25 C 2.386306 6.464541 3.731341 5.756606 4.875622 26 H 8.549131 4.521456 7.426504 5.724961 8.065716 27 H 11.039177 5.821903 8.515296 6.450813 8.693172 28 H 9.954936 6.069013 7.808667 6.489923 8.625338 29 H 6.328947 4.493632 3.107211 3.131422 1.921811 30 H 6.554600 3.813536 4.254847 3.198454 2.942823 31 H 1.014377 5.765992 4.495218 5.626897 5.032979 32 H 6.273089 1.094032 4.370749 2.145255 4.168509 33 H 4.712497 1.093848 3.634435 2.148663 3.886965 34 H 4.386190 4.371001 1.094393 3.031042 2.141536 35 H 6.091235 2.150284 2.904656 1.098284 2.889680 36 H 4.062350 4.463705 2.204625 3.337077 1.096264 37 H 4.554896 2.604360 2.954445 2.179683 2.177628 38 H 3.757187 5.801916 2.578261 4.745686 3.846003 39 H 3.377217 7.403240 4.591549 6.663202 5.776861 21 22 23 24 25 21 C 0.000000 22 C 3.589601 0.000000 23 C 6.034000 2.519368 0.000000 24 C 4.753438 2.418254 2.430200 0.000000 25 C 5.866973 2.847481 1.455930 1.349321 0.000000 26 H 7.031976 7.844155 9.283182 8.612670 9.263999 27 H 7.599226 9.936762 11.836404 10.403242 11.456046 28 H 7.994948 9.130478 10.354073 8.939902 9.790619 29 H 2.316078 5.017460 7.116206 5.318431 6.579572 30 H 1.963438 5.244826 7.709355 6.538889 7.627337 31 H 5.383577 2.029103 2.072630 3.689421 3.307118 32 H 2.725765 5.081543 7.415564 6.451426 7.426444 33 H 2.830353 3.681337 5.838566 5.216699 5.999693 34 H 3.232882 3.338210 4.712261 2.460761 3.809855 35 H 2.161197 4.776876 6.925960 5.221058 6.455098 36 H 2.213168 2.880250 4.950481 3.753108 4.745472 37 H 1.090863 3.269239 5.787767 4.952079 5.888562 38 H 5.001902 3.359608 3.432388 1.084683 2.130562 39 H 6.841214 3.929086 2.188075 2.125901 1.081653 26 27 28 29 30 26 H 0.000000 27 H 4.364424 0.000000 28 H 3.804584 3.750799 0.000000 29 H 8.716082 8.358101 8.809184 0.000000 30 H 8.120063 7.983627 9.169294 2.539953 0.000000 31 H 8.721990 11.417670 10.476859 6.940464 6.829884 32 H 4.741403 5.548034 6.468756 4.614714 3.412411 33 H 4.698026 6.685534 6.689412 5.030870 4.214059 34 H 7.946991 8.739926 7.813510 3.188911 4.896125 35 H 5.821114 5.826843 6.030550 2.949570 3.387674 36 H 8.857971 9.687006 9.642645 2.556564 3.219056 37 H 7.063444 8.066176 8.516354 3.244274 2.176745 38 H 8.812332 10.255438 8.673569 5.169644 6.755100 39 H 9.957468 12.150033 10.229356 7.372932 8.604065 31 32 33 34 35 31 H 0.000000 32 H 6.481490 0.000000 33 H 4.885805 1.791183 0.000000 34 H 5.284140 5.162443 4.572260 0.000000 35 H 6.663251 2.527708 3.055110 3.249531 0.000000 36 H 4.596689 4.853263 4.417412 2.815989 3.935105 37 H 4.789677 2.713695 2.519589 3.929859 3.036354 38 H 4.770886 6.746790 5.702981 2.098945 5.140358 39 H 4.220719 8.394056 6.979410 4.470579 7.278666 36 37 38 39 36 H 0.000000 37 H 2.393494 0.000000 38 H 4.079403 5.413874 0.000000 39 H 5.671012 6.928645 2.487269 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.770425 -0.223930 -0.991411 2 15 0 -5.130190 -0.714795 0.674133 3 8 0 -3.681115 -0.030333 0.393950 4 8 0 -1.314377 -0.092960 -0.356514 5 8 0 -2.905197 -1.781077 -1.299405 6 8 0 -6.195157 0.443233 0.441476 7 8 0 -5.144721 -0.879071 2.267324 8 8 0 2.647767 3.178272 1.470241 9 8 0 1.022403 3.658653 -0.545066 10 8 0 1.342791 0.355003 0.727701 11 8 0 -3.118412 0.749749 -2.044324 12 8 0 -5.352462 -1.941341 -0.130410 13 8 0 3.283374 0.181716 -1.606487 14 8 0 6.128243 -3.195432 -0.427338 15 7 0 3.636048 -0.172106 0.645956 16 7 0 4.696822 -1.493045 -0.961208 17 6 0 -0.300867 0.719520 -0.998857 18 6 0 2.637090 0.833465 1.040291 19 6 0 0.570557 1.359990 0.058525 20 6 0 2.788991 2.237985 0.418160 21 6 0 1.583612 2.345813 -0.545593 22 6 0 3.827610 -0.450972 -0.712044 23 6 0 5.387627 -2.310299 -0.036425 24 6 0 4.250395 -0.940857 1.618025 25 6 0 5.097289 -1.955307 1.345391 26 1 0 -3.828673 -2.105549 -1.129747 27 1 0 -5.854075 1.332381 0.638469 28 1 0 -4.612020 -1.637309 2.563758 29 1 0 2.089054 3.891306 1.103709 30 1 0 1.360209 4.137518 -1.316937 31 1 0 4.846010 -1.702450 -1.942459 32 1 0 -0.781095 1.495887 -1.601803 33 1 0 0.303472 0.070887 -1.639602 34 1 0 2.749986 0.942966 2.123324 35 1 0 -0.056047 1.891738 0.787113 36 1 0 3.750229 2.361193 -0.094319 37 1 0 1.877787 2.036012 -1.549320 38 1 0 4.005852 -0.658635 2.636399 39 1 0 5.569536 -2.526344 2.133345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3263924 0.0787844 0.0719318 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2759.7945991517 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45127467 A.U. after 12 cycles Convg = 0.5594D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003201296 RMS 0.000400728 Step number 36 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.80D+00 RLast= 1.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00091 0.00198 0.00234 0.00293 0.00402 Eigenvalues --- 0.00538 0.01133 0.01416 0.01568 0.02217 Eigenvalues --- 0.02480 0.02598 0.02642 0.02666 0.02791 Eigenvalues --- 0.02820 0.02896 0.03458 0.03522 0.03641 Eigenvalues --- 0.04226 0.04711 0.04963 0.05240 0.05398 Eigenvalues --- 0.05404 0.05491 0.05682 0.05797 0.05955 Eigenvalues --- 0.06036 0.06547 0.06771 0.07604 0.07914 Eigenvalues --- 0.08665 0.10673 0.11713 0.13530 0.14001 Eigenvalues --- 0.14600 0.14951 0.15080 0.15411 0.15871 Eigenvalues --- 0.15917 0.16002 0.16015 0.16038 0.16260 Eigenvalues --- 0.16330 0.16660 0.17372 0.17939 0.18452 Eigenvalues --- 0.19612 0.19804 0.21079 0.21526 0.22154 Eigenvalues --- 0.22376 0.22437 0.22704 0.23473 0.23614 Eigenvalues --- 0.24122 0.24599 0.25025 0.25574 0.26460 Eigenvalues --- 0.28077 0.28746 0.30943 0.33647 0.33950 Eigenvalues --- 0.34249 0.34297 0.34345 0.34835 0.37421 Eigenvalues --- 0.37795 0.39373 0.41751 0.44894 0.46824 Eigenvalues --- 0.48545 0.49338 0.50134 0.51169 0.51665 Eigenvalues --- 0.52528 0.53229 0.54369 0.56843 0.61057 Eigenvalues --- 0.61080 0.62727 0.65285 0.68817 0.77069 Eigenvalues --- 0.77596 0.78293 0.91421 0.92499 0.93897 Eigenvalues --- 0.95202 0.99030 0.99902 1.02161 1.04512 Eigenvalues --- 1.517641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.004 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.40932 -1.05040 -0.13689 1.02800 -0.92651 DIIS coeff's: 0.59064 0.27997 -0.70438 0.04328 0.43171 DIIS coeff's: -0.85607 0.84904 -0.12695 -0.07745 0.12498 DIIS coeff's: 0.12173 Cosine: 0.002 > 0.000 Length: 5.084 GDIIS step was calculated using 16 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.09601472 RMS(Int)= 0.00430978 Iteration 2 RMS(Cart)= 0.00754236 RMS(Int)= 0.00019084 Iteration 3 RMS(Cart)= 0.00004624 RMS(Int)= 0.00018934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018934 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15424 -0.00010 -0.01023 0.00115 -0.00908 3.14516 R2 3.01192 0.00017 -0.00020 -0.00009 -0.00029 3.01163 R3 3.01038 -0.00068 0.00778 -0.00004 0.00774 3.01812 R4 2.78872 -0.00075 -0.00157 -0.00003 -0.00159 2.78713 R5 3.07440 -0.00320 0.00140 -0.00104 0.00036 3.07476 R6 3.00539 0.00181 0.00227 0.00037 0.00264 3.00803 R7 3.02678 0.00138 0.00444 0.00029 0.00473 3.03151 R8 2.80362 -0.00089 -0.00344 0.00029 -0.00315 2.80047 R9 2.73843 -0.00029 -0.00006 -0.00004 -0.00010 2.73833 R10 1.87728 -0.00149 -0.00731 0.00033 -0.00698 1.87030 R11 1.83773 -0.00049 -0.00081 0.00005 -0.00076 1.83697 R12 1.83855 -0.00032 -0.00074 0.00007 -0.00067 1.83787 R13 2.67979 -0.00133 -0.00371 0.00006 -0.00365 2.67614 R14 1.84664 -0.00023 -0.00032 -0.00002 -0.00034 1.84630 R15 2.69808 0.00027 0.00200 -0.00149 0.00051 2.69859 R16 1.83139 -0.00015 -0.00020 0.00024 0.00003 1.83142 R17 2.67371 0.00032 0.00135 -0.00041 0.00096 2.67467 R18 2.70841 -0.00110 -0.00376 -0.00008 -0.00367 2.70474 R19 2.31174 -0.00012 0.00030 -0.00002 0.00028 2.31202 R20 2.30266 -0.00002 0.00023 -0.00008 0.00015 2.30282 R21 2.78027 -0.00061 -0.00138 0.00039 -0.00099 2.77928 R22 2.64469 0.00007 -0.00034 -0.00004 -0.00036 2.64433 R23 2.61392 -0.00008 -0.00025 0.00006 -0.00018 2.61374 R24 2.60723 -0.00039 -0.00088 0.00007 -0.00081 2.60642 R25 2.67270 -0.00013 -0.00023 0.00003 -0.00021 2.67249 R26 1.91689 -0.00009 -0.00021 0.00004 -0.00017 1.91672 R27 2.85820 0.00030 0.00170 -0.00042 0.00128 2.85948 R28 2.06742 -0.00005 -0.00013 -0.00001 -0.00014 2.06728 R29 2.06707 -0.00005 -0.00004 -0.00013 -0.00018 2.06690 R30 2.91704 0.00041 0.00288 -0.00026 0.00246 2.91950 R31 2.06810 0.00005 0.00008 -0.00023 -0.00014 2.06796 R32 2.90495 0.00014 0.00066 -0.00021 0.00060 2.90555 R33 2.07546 0.00017 0.00047 0.00017 0.00064 2.07610 R34 2.92351 0.00029 0.00333 -0.00177 0.00141 2.92492 R35 2.07164 0.00024 0.00046 -0.00002 0.00045 2.07209 R36 2.06143 -0.00020 -0.00076 0.00031 -0.00045 2.06098 R37 2.75131 -0.00049 -0.00144 0.00007 -0.00138 2.74993 R38 2.54985 -0.00001 0.00024 -0.00012 0.00012 2.54997 R39 2.04975 -0.00011 -0.00028 0.00003 -0.00024 2.04951 R40 2.04403 -0.00003 -0.00011 0.00004 -0.00007 2.04396 A1 1.72975 0.00045 0.00364 0.00103 0.00472 1.73447 A2 1.80049 -0.00020 -0.00244 0.00129 -0.00118 1.79931 A3 1.96817 -0.00057 0.00306 -0.00193 0.00119 1.96936 A4 1.80763 -0.00044 -0.00736 -0.00012 -0.00744 1.80019 A5 2.03244 0.00028 0.00605 0.00002 0.00622 2.03865 A6 2.07950 0.00045 -0.00324 0.00007 -0.00317 2.07633 A7 1.83890 0.00016 -0.01470 0.00020 -0.01455 1.82435 A8 1.79521 0.00014 0.00558 -0.00055 0.00498 1.80019 A9 1.96911 -0.00029 0.00403 0.00013 0.00410 1.97322 A10 1.78659 0.00005 0.00339 0.00087 0.00419 1.79078 A11 2.00681 -0.00014 0.00516 -0.00296 0.00217 2.00897 A12 2.04121 0.00013 -0.00449 0.00243 -0.00201 2.03920 A13 2.18966 -0.00209 -0.01157 -0.00263 -0.01420 2.17545 A14 2.10416 -0.00021 -0.00466 0.00098 -0.00368 2.10048 A15 1.94431 0.00008 -0.00511 -0.00049 -0.00560 1.93871 A16 1.98368 -0.00003 0.00090 -0.00049 0.00041 1.98409 A17 1.95847 -0.00015 -0.00468 -0.00062 -0.00530 1.95316 A18 1.83639 0.00022 0.00123 0.00115 0.00238 1.83877 A19 1.89341 -0.00004 0.00109 -0.00240 -0.00131 1.89210 A20 1.93791 0.00035 0.00000 -0.00024 0.00139 1.93930 A21 2.08197 -0.00038 -0.00068 0.00061 -0.00022 2.08175 A22 2.08640 0.00041 0.00138 -0.00012 0.00113 2.08753 A23 2.10642 -0.00002 0.00020 0.00001 0.00013 2.10655 A24 2.24730 -0.00001 -0.00036 0.00007 -0.00029 2.24701 A25 2.00785 0.00005 0.00066 -0.00011 0.00056 2.00842 A26 2.02794 -0.00004 -0.00031 0.00004 -0.00027 2.02768 A27 1.90762 0.00008 -0.00153 0.00042 -0.00110 1.90652 A28 1.91258 -0.00008 -0.00061 -0.00019 -0.00078 1.91179 A29 1.88977 0.00007 0.00168 -0.00010 0.00158 1.89135 A30 1.91526 0.00006 0.00036 -0.00062 -0.00025 1.91501 A31 1.92015 -0.00028 -0.00213 0.00052 -0.00162 1.91854 A32 1.91823 0.00015 0.00219 -0.00002 0.00217 1.92040 A33 1.90793 0.00038 0.00112 0.00122 0.00211 1.91004 A34 1.88459 -0.00027 -0.00145 0.00026 -0.00059 1.88400 A35 1.92500 -0.00008 -0.00131 -0.00082 -0.00231 1.92269 A36 2.03426 -0.00027 -0.00132 0.00042 -0.00121 2.03305 A37 1.83754 0.00007 0.00107 -0.00017 0.00100 1.83854 A38 1.87303 0.00018 0.00188 -0.00106 0.00082 1.87385 A39 1.91763 -0.00017 0.00186 -0.00061 0.00100 1.91862 A40 1.85260 0.00010 0.00090 -0.00030 0.00149 1.85409 A41 1.91470 0.00016 0.00071 0.00073 0.00119 1.91589 A42 1.95682 0.00020 0.00198 0.00001 0.00153 1.95835 A43 1.91780 -0.00006 -0.00195 -0.00032 -0.00207 1.91574 A44 1.90308 -0.00022 -0.00348 0.00052 -0.00302 1.90005 A45 1.86973 0.00000 0.00152 -0.00019 0.00137 1.87110 A46 1.91598 0.00008 0.00166 -0.00079 0.00078 1.91676 A47 1.93866 -0.00000 -0.00083 0.00171 0.00097 1.93963 A48 1.81092 -0.00018 -0.00033 -0.00075 -0.00072 1.81020 A49 1.95730 -0.00003 -0.00271 0.00039 -0.00255 1.95475 A50 1.96506 0.00011 0.00082 -0.00055 0.00013 1.96518 A51 1.90763 -0.00013 -0.00217 -0.00032 -0.00289 1.90474 A52 1.94993 0.00010 0.00210 -0.00235 -0.00037 1.94956 A53 1.94709 0.00003 -0.00089 0.00093 0.00023 1.94732 A54 1.79666 -0.00003 -0.00074 0.00030 0.00033 1.79699 A55 1.93605 0.00001 0.00072 0.00144 0.00209 1.93814 A56 1.92122 0.00002 0.00095 -0.00004 0.00061 1.92182 A57 2.14781 -0.00002 -0.00011 0.00019 0.00007 2.14788 A58 2.13989 0.00002 -0.00010 -0.00013 -0.00025 2.13964 A59 1.99541 -0.00000 0.00020 -0.00007 0.00015 1.99557 A60 2.10232 -0.00008 -0.00036 0.00002 -0.00033 2.10199 A61 2.21780 -0.00001 0.00001 0.00001 0.00004 2.21784 A62 1.96307 0.00009 0.00034 -0.00003 0.00029 1.96336 A63 2.15869 -0.00014 -0.00062 0.00009 -0.00051 2.15818 A64 1.99880 -0.00003 -0.00031 0.00005 -0.00027 1.99853 A65 2.12565 0.00016 0.00095 -0.00015 0.00079 2.12644 A66 2.09468 0.00007 0.00031 -0.00005 0.00025 2.09493 A67 2.06644 -0.00002 0.00022 0.00000 0.00022 2.06667 A68 2.12204 -0.00005 -0.00052 0.00005 -0.00047 2.12157 D1 -2.59680 0.00027 0.08543 -0.00678 0.07861 -2.51819 D2 -0.74063 -0.00011 0.07817 -0.00631 0.07185 -0.66878 D3 1.52542 -0.00007 0.07421 -0.00652 0.06774 1.59316 D4 -2.36082 0.00005 -0.05741 0.00397 -0.05338 -2.41420 D5 2.07204 0.00023 -0.05410 0.00234 -0.05175 2.02029 D6 -0.24608 -0.00020 -0.04786 0.00233 -0.04560 -0.29168 D7 0.69875 -0.00015 0.12351 -0.00347 0.12004 0.81879 D8 2.49511 0.00015 0.12450 -0.00202 0.12255 2.61766 D9 -1.49748 0.00048 0.12377 -0.00205 0.12165 -1.37583 D10 -1.79512 0.00045 -0.20176 0.01382 -0.18788 -1.98299 D11 2.62256 0.00029 -0.20238 0.01301 -0.18947 2.43309 D12 0.40770 0.00021 -0.20332 0.01031 -0.19297 0.21472 D13 -0.51550 -0.00016 -0.02949 -0.00068 -0.03018 -0.54568 D14 1.35630 0.00006 -0.02706 -0.00091 -0.02791 1.32839 D15 -2.69493 0.00018 -0.02676 0.00095 -0.02587 -2.72080 D16 -1.35706 0.00000 -0.07976 -0.00468 -0.08447 -1.44153 D17 3.02094 -0.00023 -0.06679 -0.00499 -0.07176 2.94917 D18 0.81101 -0.00018 -0.07318 -0.00343 -0.07660 0.73441 D19 2.54339 -0.00010 0.03302 -0.01592 0.01708 2.56047 D20 0.44398 -0.00017 0.03385 -0.01530 0.01855 0.46253 D21 -1.64819 -0.00035 0.03053 -0.01511 0.01542 -1.63276 D22 -2.40247 0.00003 0.01966 -0.00824 0.01118 -2.39129 D23 -0.44699 -0.00014 0.02081 -0.00959 0.01142 -0.43557 D24 1.73770 0.00006 0.02247 -0.00966 0.01284 1.75054 D25 -2.57409 -0.00018 -0.02551 0.00318 -0.02203 -2.59613 D26 1.73230 -0.00012 -0.02451 0.00430 -0.02055 1.71175 D27 -0.42657 -0.00024 -0.02669 0.00541 -0.02124 -0.44781 D28 -2.32208 0.00031 0.00190 0.00258 0.00437 -2.31772 D29 -0.09298 0.00004 0.00005 0.00413 0.00387 -0.08911 D30 1.94867 0.00005 0.00074 0.00255 0.00324 1.95192 D31 2.49898 0.00024 0.00138 -0.00282 -0.00132 2.49766 D32 0.37966 0.00004 -0.00267 -0.00231 -0.00462 0.37504 D33 -1.67409 0.00016 0.00064 -0.00314 -0.00250 -1.67658 D34 1.17363 -0.00010 -0.00092 0.00113 0.00043 1.17406 D35 -0.96858 0.00015 0.00110 -0.00053 0.00038 -0.96821 D36 -3.04176 0.00003 -0.00134 0.00068 -0.00067 -3.04243 D37 -1.83010 -0.00018 -0.00556 -0.00296 -0.00831 -1.83841 D38 2.31087 0.00007 -0.00354 -0.00462 -0.00836 2.30251 D39 0.23769 -0.00005 -0.00598 -0.00341 -0.00940 0.22828 D40 0.11105 -0.00002 -0.00469 -0.00243 -0.00710 0.10394 D41 -3.04303 -0.00020 -0.00602 -0.00340 -0.00940 -3.05244 D42 3.11316 0.00010 0.00011 0.00170 0.00181 3.11497 D43 -0.04092 -0.00009 -0.00122 0.00073 -0.00049 -0.04141 D44 3.04727 0.00005 0.00284 0.00394 0.00681 3.05407 D45 -0.10447 0.00009 0.00513 0.00309 0.00825 -0.09622 D46 0.04550 -0.00000 -0.00177 -0.00026 -0.00203 0.04347 D47 -3.10623 0.00004 0.00052 -0.00110 -0.00059 -3.10682 D48 -3.13565 -0.00008 0.00142 -0.00073 0.00071 -3.13494 D49 0.01837 0.00010 0.00275 0.00024 0.00299 0.02136 D50 -0.00900 -0.00006 0.00239 -0.00084 0.00155 -0.00744 D51 -3.13817 0.00012 0.00371 0.00012 0.00384 -3.13433 D52 -3.13884 -0.00012 -0.00409 0.00102 -0.00307 3.14127 D53 0.00273 -0.00002 -0.00124 -0.00150 -0.00274 -0.00001 D54 0.01784 -0.00014 -0.00507 0.00113 -0.00393 0.01391 D55 -3.12377 -0.00004 -0.00222 -0.00139 -0.00360 -3.12738 D56 1.18305 0.00002 0.00737 0.00657 0.01362 1.19667 D57 -3.04449 0.00015 0.01099 0.00581 0.01709 -3.02740 D58 -0.92520 -0.00004 0.00654 0.00626 0.01283 -0.91236 D59 -3.00237 -0.00000 0.00593 0.00622 0.01182 -2.99055 D60 -0.94672 0.00013 0.00955 0.00545 0.01529 -0.93143 D61 1.17257 -0.00006 0.00510 0.00590 0.01103 1.18360 D62 -0.88976 0.00004 0.00752 0.00613 0.01332 -0.87643 D63 1.16589 0.00017 0.01114 0.00536 0.01679 1.18268 D64 -2.99801 -0.00001 0.00669 0.00581 0.01254 -2.98547 D65 1.79956 -0.00008 0.00540 -0.00568 -0.00020 1.79936 D66 -0.22682 -0.00008 0.00308 -0.00435 -0.00133 -0.22815 D67 -2.35222 -0.00009 0.00375 -0.00343 0.00034 -2.35188 D68 -2.32932 0.00001 0.00476 -0.00354 0.00126 -2.32806 D69 1.92749 0.00000 0.00244 -0.00222 0.00013 1.92762 D70 -0.19792 -0.00001 0.00311 -0.00130 0.00180 -0.19612 D71 -0.27548 0.00006 0.00670 -0.00427 0.00239 -0.27309 D72 -2.30185 0.00006 0.00437 -0.00295 0.00126 -2.30059 D73 1.85593 0.00005 0.00504 -0.00203 0.00293 1.85886 D74 -2.57410 -0.00012 0.00321 0.00187 0.00502 -2.56908 D75 -0.49941 -0.00008 0.00432 -0.00083 0.00346 -0.49595 D76 1.55501 -0.00008 0.00530 -0.00006 0.00532 1.56032 D77 1.61510 -0.00009 -0.00081 0.00279 0.00198 1.61708 D78 -2.59340 -0.00005 0.00029 0.00010 0.00042 -2.59298 D79 -0.53898 -0.00004 0.00127 0.00087 0.00227 -0.53670 D80 -0.51262 0.00001 0.00276 0.00283 0.00568 -0.50694 D81 1.56206 0.00005 0.00387 0.00013 0.00412 1.56618 D82 -2.66670 0.00005 0.00485 0.00091 0.00597 -2.66073 D83 0.48259 -0.00005 -0.00931 0.00267 -0.00662 0.47597 D84 -1.56235 0.00007 -0.00735 0.00396 -0.00325 -1.56560 D85 2.65598 0.00007 -0.00819 0.00215 -0.00613 2.64985 D86 2.47611 -0.00010 -0.00702 0.00173 -0.00507 2.47104 D87 0.43117 0.00002 -0.00506 0.00302 -0.00171 0.42946 D88 -1.63368 0.00002 -0.00590 0.00121 -0.00458 -1.63826 D89 -1.68685 -0.00018 -0.01007 0.00143 -0.00855 -1.69540 D90 2.55140 -0.00006 -0.00810 0.00272 -0.00518 2.54621 D91 0.48654 -0.00007 -0.00895 0.00091 -0.00806 0.47848 D92 3.13970 0.00003 0.00119 -0.00084 0.00035 3.14005 D93 -0.00905 0.00005 0.00181 -0.00093 0.00088 -0.00817 D94 -0.00187 -0.00007 -0.00188 0.00188 -0.00001 -0.00187 D95 3.13257 -0.00005 -0.00126 0.00179 0.00052 3.13309 D96 -0.02196 0.00009 0.00340 -0.00116 0.00224 -0.01972 D97 3.12702 0.00007 0.00277 -0.00107 0.00169 3.12872 D98 3.13049 0.00005 0.00095 -0.00025 0.00071 3.13119 D99 -0.00371 0.00002 0.00031 -0.00016 0.00016 -0.00356 Item Value Threshold Converged? Maximum Force 0.003201 0.002500 NO RMS Force 0.000401 0.001667 YES Maximum Displacement 0.651036 0.010000 NO RMS Displacement 0.097048 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.914858 0.000000 3 O 1.664345 1.627091 0.000000 4 O 1.593685 3.974765 2.484805 0.000000 5 O 1.597123 3.106976 2.554440 2.499632 0.000000 6 O 3.843909 1.591780 2.545694 4.999437 4.386626 7 O 4.024385 1.604207 2.531395 4.614197 4.142635 8 O 6.861414 8.789408 7.228968 5.454341 7.933502 9 O 5.439509 7.703339 6.089002 4.414532 6.726153 10 O 4.502693 6.556942 5.080693 2.911946 5.156596 11 O 1.474885 3.703682 2.617372 2.614412 2.647180 12 O 3.167208 1.481946 2.594671 4.422119 2.656885 13 O 6.090593 8.728025 7.259659 4.777822 6.451000 14 O 9.416722 11.524678 10.362537 8.092272 9.171079 15 N 6.618604 8.761467 7.349628 5.063071 6.989731 16 N 7.583754 9.946320 8.631295 6.223277 7.587769 17 C 2.640694 5.306706 3.751300 1.449060 3.592143 18 C 5.879336 7.933093 6.445529 4.299504 6.544261 19 C 3.846455 6.120139 4.522417 2.415411 4.860053 20 C 6.244770 8.483878 6.897328 4.786158 7.157641 21 C 5.074093 7.509667 5.888451 3.792288 6.117228 22 C 6.609772 9.032413 7.619389 5.179604 6.853747 23 C 8.490921 10.614491 9.385403 7.092490 8.390381 24 C 7.540207 9.409155 8.110880 5.984588 7.766585 25 C 8.407381 10.289764 9.069064 6.914955 8.425128 26 H 2.160422 2.618703 2.620103 3.332367 0.989720 27 H 3.931899 2.172927 2.567099 4.909016 4.783952 28 H 4.164477 2.164168 2.901382 4.578656 3.998454 29 H 6.701615 8.635581 7.058398 5.431410 7.913494 30 H 6.021158 8.412225 6.807688 5.099420 7.277869 31 H 7.825790 10.309388 9.014359 6.585401 7.746778 32 H 2.698456 5.414304 3.868132 2.087294 3.887605 33 H 3.146459 5.920887 4.476167 2.072408 3.667792 34 H 6.453426 8.194789 6.770326 4.877300 7.142545 35 H 3.877624 5.755643 4.168967 2.605581 5.089851 36 H 7.071895 9.449404 7.858736 5.637898 7.902278 37 H 5.195834 7.866041 6.269912 4.023342 6.089403 38 H 7.716180 9.334862 8.071249 6.147359 8.033447 39 H 9.222418 10.915661 9.773147 7.741149 9.177136 6 7 8 9 10 6 O 0.000000 7 O 2.494325 0.000000 8 O 9.379568 8.888357 0.000000 9 O 8.084868 8.247401 2.631826 0.000000 10 O 7.560999 6.705608 3.198166 3.551457 0.000000 11 O 4.123008 5.050854 7.180601 5.272435 5.277815 12 O 2.594544 2.629869 9.667632 8.483899 7.140895 13 O 9.754354 9.211566 4.339942 4.281470 3.038619 14 O 12.875641 11.599002 7.497951 8.545107 6.077618 15 N 9.863130 8.837916 3.587816 4.787450 2.356216 16 N 11.173332 10.196416 5.644472 6.339760 4.191094 17 C 6.154481 6.008511 4.567896 3.255936 2.411366 18 C 8.884443 8.004908 2.384679 3.619079 1.415376 19 C 6.903278 6.517844 3.103176 2.417163 1.431286 20 C 9.228080 8.727748 1.416153 2.463657 2.395323 21 C 8.163864 7.993818 2.426469 1.428031 2.375482 22 C 10.158169 9.320296 4.393038 4.978160 2.984662 23 C 11.914754 10.679013 6.309581 7.410016 4.911362 24 C 10.590062 9.280228 4.419109 6.019942 3.311693 25 C 11.562659 10.164804 5.683999 7.188060 4.459309 26 H 3.880892 3.763190 8.784351 7.541625 6.052326 27 H 0.972083 2.830856 8.819820 7.531642 7.289334 28 H 3.366829 0.972561 8.902697 8.443185 6.499385 29 H 9.079145 8.839407 0.977022 1.975154 3.628827 30 H 8.746014 9.062452 3.199524 0.969146 4.298388 31 H 11.533702 10.684530 6.340958 6.730002 4.868054 32 H 6.020005 6.315153 4.902609 3.006158 3.350911 33 H 6.901621 6.654657 4.986371 3.830428 2.594587 34 H 9.117815 8.063137 2.333636 4.179373 2.066048 35 H 6.379159 6.039088 3.075458 2.454014 2.078320 36 H 10.216218 9.746126 2.080253 3.058588 3.239579 37 H 8.573281 8.495948 3.317192 2.091426 2.884608 38 H 10.466643 9.047464 4.232077 6.135454 3.434727 39 H 12.218984 10.658281 6.437807 8.128331 5.313477 11 12 13 14 15 11 O 0.000000 12 O 3.903820 0.000000 13 O 6.445513 8.950694 0.000000 14 O 10.208301 11.530282 4.569760 0.000000 15 N 7.340332 9.190228 2.307175 4.061834 0.000000 16 N 8.221090 10.054854 2.284114 2.287134 2.334783 17 C 3.014854 5.732693 3.668483 7.554435 4.358187 18 C 6.540227 8.553312 2.800440 5.528870 1.470730 19 C 4.296525 6.782889 3.388088 7.204735 3.475723 20 C 6.576482 9.173054 2.927940 6.427622 2.564463 21 C 5.189415 8.148146 2.946962 7.165186 3.459828 22 C 7.184997 9.280118 1.223468 3.591808 1.399320 23 C 9.283486 10.731195 3.619291 1.218598 2.846332 24 C 8.419708 9.834487 3.548636 3.576419 1.383131 25 C 9.313542 10.568685 4.070225 2.395953 2.408840 26 H 3.028359 1.797442 7.440562 10.050361 7.928853 27 H 4.112565 3.404605 9.579916 12.867744 9.631994 28 H 5.374812 2.782212 8.966574 11.015276 8.492978 29 H 6.844262 9.559596 4.746762 8.293231 4.370537 30 H 5.672172 9.118760 4.410842 8.785340 5.249552 31 H 8.354117 10.303573 2.470685 2.482977 3.240991 32 H 2.502917 5.858464 4.254589 8.429137 5.222830 33 H 3.526766 6.111846 2.977862 6.786789 4.042434 34 H 7.209004 8.931481 3.843615 5.919871 2.052353 35 H 4.325495 6.631864 4.445325 8.104420 4.233346 36 H 7.324217 10.057454 2.692872 6.039630 2.638441 37 H 5.186898 8.329516 2.328578 6.833378 3.578654 38 H 8.658250 9.889894 4.384923 4.508313 2.081780 39 H 10.207997 11.201097 5.151794 2.704530 3.389678 16 17 18 19 20 16 N 0.000000 17 C 5.468141 0.000000 18 C 3.695432 3.578780 0.000000 19 C 5.119249 1.513170 2.347628 0.000000 20 C 4.407272 3.725387 1.544931 2.413957 0.000000 21 C 4.957676 2.532246 2.432392 1.537549 1.547802 22 C 1.379256 4.299134 2.476680 3.802993 3.094679 23 C 1.414223 6.521253 4.313113 6.058625 5.252799 24 C 2.675122 5.510180 2.466994 4.614051 3.696371 25 C 2.385838 6.469928 3.731459 5.759693 4.871596 26 H 8.537481 4.498728 7.454635 5.736634 8.074990 27 H 11.090399 5.950828 8.547732 6.544850 8.786404 28 H 9.754890 6.011562 7.789387 6.508575 8.662274 29 H 6.324392 4.492775 3.105568 3.128941 1.921658 30 H 6.550735 3.826191 4.249533 3.201304 2.933405 31 H 1.014285 5.769570 4.494741 5.627452 5.028071 32 H 6.265043 1.093958 4.368099 2.145608 4.165525 33 H 4.711733 1.093755 3.631055 2.148016 3.891668 34 H 4.386046 4.371068 1.094319 3.030829 2.143233 35 H 6.093239 2.149629 2.906792 1.098623 2.891136 36 H 4.051338 4.464551 2.204143 3.337066 1.096500 37 H 4.555314 2.608299 2.957860 2.181282 2.178550 38 H 3.756962 5.805813 2.578468 4.748488 3.844403 39 H 3.376801 7.409902 4.591707 6.667274 5.772544 21 22 23 24 25 21 C 0.000000 22 C 3.588065 0.000000 23 C 6.031990 2.518710 0.000000 24 C 4.753524 2.418093 2.429791 0.000000 25 C 5.866178 2.846841 1.455200 1.349385 0.000000 26 H 7.020120 7.828055 9.296676 8.656391 9.304720 27 H 7.740046 9.997509 11.851242 10.387985 11.438347 28 H 8.028583 8.977151 10.146302 8.832125 9.630651 29 H 2.314963 5.015650 7.110501 5.314836 6.574638 30 H 1.962812 5.243266 7.702865 6.531484 7.619382 31 H 5.381024 2.028999 2.072292 3.689296 3.306390 32 H 2.721369 5.070779 7.411027 6.450090 7.424966 33 H 2.839331 3.677362 5.837323 5.212734 5.996903 34 H 3.233735 3.338093 4.712140 2.461403 3.810529 35 H 2.159489 4.776110 6.930558 5.226775 6.461651 36 H 2.214101 2.875001 4.937821 3.745597 4.734571 37 H 1.090624 3.270984 5.788419 4.954843 5.890305 38 H 5.002461 3.359179 3.432038 1.084553 2.130973 39 H 6.840596 3.928404 2.187527 2.125652 1.081616 26 27 28 29 30 26 H 0.000000 27 H 4.450424 0.000000 28 H 3.668126 3.754176 0.000000 29 H 8.733052 8.463122 8.956871 0.000000 30 H 8.101418 8.204122 9.273966 2.523644 0.000000 31 H 8.692621 11.493361 10.252268 6.935507 6.827522 32 H 4.702350 5.757600 6.466971 4.613086 3.423125 33 H 4.642120 6.807804 6.540648 5.034765 4.239704 34 H 7.996819 8.733929 7.835140 3.187259 4.887719 35 H 5.856433 5.904454 6.139160 2.945040 3.383953 36 H 8.850916 9.795608 9.651789 2.561993 3.212048 37 H 7.027268 8.232587 8.496606 3.242855 2.179805 38 H 8.876108 10.212690 8.613385 5.166202 6.746163 39 H 10.014227 12.107453 10.069899 7.367398 8.594823 31 32 33 34 35 31 H 0.000000 32 H 6.472909 0.000000 33 H 4.888398 1.792410 0.000000 34 H 5.284015 5.161559 4.566833 0.000000 35 H 6.665195 2.530826 3.053289 3.252087 0.000000 36 H 4.584750 4.847002 4.421681 2.817179 3.936142 37 H 4.789591 2.704883 2.535573 3.932779 3.035120 38 H 4.770625 6.747690 5.697948 2.099522 5.147020 39 H 4.219998 8.394619 6.976704 4.471216 7.286704 36 37 38 39 36 H 0.000000 37 H 2.393329 0.000000 38 H 4.073742 5.416784 0.000000 39 H 5.659616 6.930434 2.487542 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.790492 -0.117670 -0.981998 2 15 0 -5.117938 -0.762979 0.649862 3 8 0 -3.716248 0.022653 0.393984 4 8 0 -1.339735 -0.013022 -0.330702 5 8 0 -2.914622 -1.668025 -1.345029 6 8 0 -6.219612 0.385562 0.680388 7 8 0 -5.018458 -1.193688 2.191962 8 8 0 2.704418 3.152538 1.506115 9 8 0 1.069444 3.682861 -0.486905 10 8 0 1.341095 0.362093 0.742549 11 8 0 -3.133249 0.885640 -2.007265 12 8 0 -5.364586 -1.844880 -0.332390 13 8 0 3.260814 0.178985 -1.605718 14 8 0 6.080058 -3.239032 -0.486911 15 7 0 3.625738 -0.205010 0.639819 16 7 0 4.663316 -1.515531 -0.990266 17 6 0 -0.303813 0.770927 -0.972625 18 6 0 2.646790 0.812168 1.052198 19 6 0 0.585049 1.385255 0.086719 20 6 0 2.820817 2.222043 0.444928 21 6 0 1.611357 2.361863 -0.510764 22 6 0 3.804792 -0.469782 -0.722507 23 6 0 5.351707 -2.350799 -0.080062 24 6 0 4.240528 -0.989969 1.598423 25 6 0 5.074833 -2.009771 1.307255 26 1 0 -3.856385 -1.969353 -1.302252 27 1 0 -5.890523 1.233165 1.024213 28 1 0 -4.503674 -2.010628 2.308076 29 1 0 2.148379 3.875714 1.156245 30 1 0 1.425325 4.173368 -1.243208 31 1 0 4.806383 -1.712908 -1.974821 32 1 0 -0.762718 1.561622 -1.573419 33 1 0 0.283830 0.107009 -1.613084 34 1 0 2.766201 0.906338 2.135899 35 1 0 -0.029882 1.922068 0.822017 36 1 0 3.781426 2.330680 -0.072509 37 1 0 1.894791 2.062867 -1.520580 38 1 0 4.006211 -0.716788 2.621518 39 1 0 5.546796 -2.594729 2.085051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3232658 0.0791045 0.0720027 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2760.9072438141 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45091060 A.U. after 12 cycles Convg = 0.9025D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010847336 RMS 0.001029983 Step number 37 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.21D-01 RLast= 4.51D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00095 0.00183 0.00218 0.00276 0.00380 Eigenvalues --- 0.00540 0.01132 0.01418 0.01566 0.02211 Eigenvalues --- 0.02479 0.02598 0.02640 0.02665 0.02790 Eigenvalues --- 0.02818 0.02898 0.03458 0.03517 0.03645 Eigenvalues --- 0.04228 0.04715 0.04984 0.05235 0.05393 Eigenvalues --- 0.05414 0.05491 0.05682 0.05801 0.05966 Eigenvalues --- 0.06036 0.06581 0.06773 0.07599 0.07903 Eigenvalues --- 0.08666 0.10676 0.11698 0.13586 0.13992 Eigenvalues --- 0.14659 0.14933 0.15045 0.15397 0.15902 Eigenvalues --- 0.15944 0.16000 0.16010 0.16035 0.16292 Eigenvalues --- 0.16320 0.16648 0.17408 0.17928 0.18437 Eigenvalues --- 0.19604 0.19800 0.21097 0.21535 0.22117 Eigenvalues --- 0.22221 0.22439 0.22651 0.23364 0.23609 Eigenvalues --- 0.24110 0.24610 0.25025 0.25576 0.26443 Eigenvalues --- 0.28070 0.28685 0.30864 0.33646 0.33947 Eigenvalues --- 0.34246 0.34297 0.34345 0.34826 0.37420 Eigenvalues --- 0.37776 0.39284 0.41764 0.44868 0.46902 Eigenvalues --- 0.48545 0.49338 0.50097 0.51149 0.51658 Eigenvalues --- 0.52574 0.53373 0.54376 0.56877 0.61021 Eigenvalues --- 0.61063 0.62714 0.65330 0.69222 0.76952 Eigenvalues --- 0.77219 0.78310 0.91399 0.92524 0.93903 Eigenvalues --- 0.95206 0.99027 0.99889 1.02086 1.09715 Eigenvalues --- 1.282941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.53002 1.79891 -2.50094 0.57843 1.49745 DIIS coeff's: -1.35092 0.71162 -0.27791 -0.17977 -0.25243 DIIS coeff's: 0.73832 -1.06904 0.54192 0.03487 0.05982 DIIS coeff's: 0.02040 0.11924 Cosine: 0.140 > 0.000 Length: 1.556 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04391465 RMS(Int)= 0.00048086 Iteration 2 RMS(Cart)= 0.00158769 RMS(Int)= 0.00012796 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00012796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14516 0.00431 0.00074 0.00137 0.00211 3.14727 R2 3.01163 0.00017 -0.00075 0.00001 -0.00074 3.01089 R3 3.01812 -0.00266 -0.00067 -0.00003 -0.00070 3.01742 R4 2.78713 -0.00007 0.00028 -0.00004 0.00024 2.78737 R5 3.07476 0.00006 0.00080 -0.00104 -0.00024 3.07452 R6 3.00803 0.00047 -0.00062 0.00084 0.00022 3.00825 R7 3.03151 0.00028 -0.00071 0.00065 -0.00006 3.03145 R8 2.80047 0.00036 -0.00020 0.00021 0.00001 2.80048 R9 2.73833 -0.00014 -0.00046 0.00022 -0.00024 2.73809 R10 1.87030 0.00056 -0.00026 0.00021 -0.00005 1.87025 R11 1.83697 -0.00009 -0.00031 0.00015 -0.00015 1.83682 R12 1.83787 0.00009 -0.00026 0.00019 -0.00007 1.83781 R13 2.67614 -0.00056 -0.00004 -0.00030 -0.00034 2.67580 R14 1.84630 -0.00006 0.00033 -0.00038 -0.00005 1.84626 R15 2.69859 0.00023 0.00174 -0.00149 0.00025 2.69883 R16 1.83142 -0.00001 0.00005 0.00000 0.00006 1.83148 R17 2.67467 -0.00006 0.00103 -0.00053 0.00050 2.67517 R18 2.70474 -0.00027 -0.00061 -0.00008 -0.00057 2.70416 R19 2.31202 -0.00030 0.00009 -0.00014 -0.00005 2.31197 R20 2.30282 -0.00002 0.00011 -0.00009 0.00001 2.30283 R21 2.77928 -0.00045 -0.00078 0.00015 -0.00063 2.77865 R22 2.64433 0.00020 -0.00037 0.00035 -0.00001 2.64432 R23 2.61374 -0.00001 -0.00000 0.00007 0.00007 2.61381 R24 2.60642 -0.00004 -0.00012 0.00010 -0.00002 2.60639 R25 2.67249 -0.00002 -0.00023 0.00016 -0.00008 2.67241 R26 1.91672 -0.00002 -0.00011 0.00009 -0.00002 1.91670 R27 2.85948 0.00007 0.00060 -0.00045 0.00015 2.85963 R28 2.06728 -0.00001 -0.00023 0.00011 -0.00011 2.06717 R29 2.06690 0.00002 0.00020 -0.00027 -0.00008 2.06682 R30 2.91950 0.00016 0.00085 -0.00020 0.00052 2.92002 R31 2.06796 0.00006 0.00003 -0.00001 0.00002 2.06798 R32 2.90555 -0.00007 -0.00000 -0.00032 -0.00022 2.90533 R33 2.07610 0.00004 0.00002 0.00009 0.00011 2.07620 R34 2.92492 0.00026 0.00184 -0.00175 0.00000 2.92492 R35 2.07209 0.00016 0.00022 -0.00020 0.00001 2.07210 R36 2.06098 -0.00006 -0.00029 0.00023 -0.00006 2.06092 R37 2.74993 -0.00008 -0.00032 0.00022 -0.00011 2.74982 R38 2.54997 -0.00000 0.00009 -0.00010 -0.00002 2.54995 R39 2.04951 -0.00002 -0.00015 0.00011 -0.00004 2.04947 R40 2.04396 -0.00000 -0.00009 0.00009 -0.00000 2.04395 A1 1.73447 -0.00166 0.00142 -0.00009 0.00140 1.73586 A2 1.79931 0.00448 -0.00167 0.00038 -0.00133 1.79798 A3 1.96936 -0.00148 -0.00117 -0.00039 -0.00148 1.96787 A4 1.80019 -0.00195 -0.00286 0.00050 -0.00233 1.79786 A5 2.03865 0.00010 0.00071 0.00019 0.00107 2.03972 A6 2.07633 0.00060 0.00277 -0.00047 0.00230 2.07862 A7 1.82435 -0.00042 0.00431 -0.00046 0.00382 1.82817 A8 1.80019 -0.00010 -0.00235 -0.00042 -0.00282 1.79737 A9 1.97322 0.00297 -0.00020 0.00029 0.00007 1.97328 A10 1.79078 -0.00060 -0.00100 0.00074 -0.00029 1.79048 A11 2.00897 -0.00108 0.00064 -0.00262 -0.00199 2.00698 A12 2.03920 -0.00093 -0.00110 0.00244 0.00140 2.04060 A13 2.17545 0.01085 -0.00495 -0.00165 -0.00661 2.16885 A14 2.10048 0.00014 0.00141 0.00060 0.00201 2.10250 A15 1.93871 0.00004 -0.00348 -0.00066 -0.00414 1.93458 A16 1.98409 -0.00024 0.00138 -0.00101 0.00037 1.98446 A17 1.95316 0.00022 0.00004 -0.00007 -0.00003 1.95313 A18 1.83877 -0.00025 -0.00016 0.00009 -0.00006 1.83871 A19 1.89210 0.00014 0.00156 -0.00181 -0.00025 1.89185 A20 1.93930 0.00013 -0.00127 -0.00031 -0.00047 1.93883 A21 2.08175 -0.00019 -0.00034 0.00052 0.00012 2.08188 A22 2.08753 0.00019 0.00023 -0.00015 0.00003 2.08756 A23 2.10655 0.00000 0.00005 -0.00001 0.00002 2.10656 A24 2.24701 0.00002 -0.00020 0.00018 -0.00002 2.24700 A25 2.00842 -0.00000 0.00017 -0.00015 0.00002 2.00844 A26 2.02768 -0.00001 0.00001 -0.00003 -0.00002 2.02766 A27 1.90652 0.00002 0.00103 0.00058 0.00162 1.90814 A28 1.91179 0.00006 0.00070 0.00004 0.00075 1.91254 A29 1.89135 -0.00007 -0.00159 -0.00057 -0.00215 1.88920 A30 1.91501 -0.00001 0.00078 -0.00039 0.00039 1.91540 A31 1.91854 -0.00003 -0.00073 0.00026 -0.00048 1.91806 A32 1.92040 0.00004 -0.00022 0.00009 -0.00014 1.92027 A33 1.91004 0.00003 -0.00089 0.00071 -0.00033 1.90971 A34 1.88400 -0.00014 -0.00091 0.00011 -0.00041 1.88359 A35 1.92269 0.00007 0.00055 -0.00016 0.00028 1.92297 A36 2.03305 -0.00000 0.00015 0.00040 0.00035 2.03340 A37 1.83854 -0.00002 0.00037 -0.00033 0.00010 1.83864 A38 1.87385 0.00007 0.00086 -0.00079 0.00006 1.87391 A39 1.91862 -0.00004 0.00077 -0.00081 -0.00025 1.91838 A40 1.85409 0.00012 -0.00039 -0.00061 -0.00040 1.85369 A41 1.91589 0.00003 -0.00043 0.00126 0.00068 1.91657 A42 1.95835 -0.00005 0.00020 0.00025 0.00013 1.95848 A43 1.91574 -0.00002 0.00073 -0.00054 0.00033 1.91607 A44 1.90005 -0.00003 -0.00096 0.00050 -0.00050 1.89955 A45 1.87110 -0.00004 -0.00018 0.00020 0.00002 1.87112 A46 1.91676 0.00001 0.00085 -0.00082 -0.00003 1.91673 A47 1.93963 0.00002 -0.00099 0.00082 -0.00011 1.93952 A48 1.81020 0.00003 0.00036 -0.00089 -0.00027 1.80993 A49 1.95475 -0.00003 -0.00051 0.00081 0.00014 1.95489 A50 1.96518 0.00001 0.00056 -0.00023 0.00023 1.96541 A51 1.90474 -0.00000 0.00070 -0.00057 -0.00013 1.90460 A52 1.94956 0.00019 0.00180 -0.00113 0.00055 1.95012 A53 1.94732 -0.00008 -0.00115 0.00088 -0.00011 1.94721 A54 1.79699 -0.00016 -0.00122 0.00002 -0.00067 1.79632 A55 1.93814 -0.00004 -0.00095 0.00102 0.00000 1.93815 A56 1.92182 0.00009 0.00079 -0.00029 0.00032 1.92215 A57 2.14788 -0.00007 -0.00017 0.00026 0.00009 2.14796 A58 2.13964 0.00012 0.00003 -0.00011 -0.00008 2.13956 A59 1.99557 -0.00005 0.00013 -0.00017 -0.00001 1.99555 A60 2.10199 -0.00001 -0.00006 0.00004 -0.00001 2.10197 A61 2.21784 -0.00002 -0.00011 0.00008 -0.00002 2.21782 A62 1.96336 0.00003 0.00016 -0.00012 0.00003 1.96339 A63 2.15818 -0.00003 -0.00021 0.00011 -0.00008 2.15809 A64 1.99853 -0.00002 0.00002 -0.00006 -0.00005 1.99848 A65 2.12644 0.00005 0.00020 -0.00005 0.00014 2.12659 A66 2.09493 0.00003 0.00003 0.00002 0.00006 2.09498 A67 2.06667 -0.00002 0.00011 -0.00011 0.00000 2.06667 A68 2.12157 -0.00001 -0.00015 0.00009 -0.00006 2.12151 D1 -2.51819 -0.00162 -0.04182 -0.00640 -0.04827 -2.56646 D2 -0.66878 -0.00309 -0.04482 -0.00580 -0.05064 -0.71942 D3 1.59316 0.00002 -0.04338 -0.00637 -0.04969 1.54348 D4 -2.41420 0.00216 0.03851 0.00249 0.04108 -2.37312 D5 2.02029 -0.00161 0.04063 0.00200 0.04263 2.06292 D6 -0.29168 -0.00076 0.03881 0.00204 0.04076 -0.25092 D7 0.81879 0.00090 0.01462 -0.00147 0.01315 0.83195 D8 2.61766 -0.00013 0.01482 -0.00130 0.01358 2.63124 D9 -1.37583 -0.00134 0.01570 -0.00094 0.01470 -1.36113 D10 -1.98299 -0.00024 0.04149 0.01174 0.05325 -1.92975 D11 2.43309 0.00058 0.04212 0.01123 0.05330 2.48639 D12 0.21472 -0.00002 0.04518 0.00830 0.05352 0.26824 D13 -0.54568 0.00116 0.00530 -0.00041 0.00485 -0.54083 D14 1.32839 0.00072 0.00357 -0.00075 0.00290 1.33129 D15 -2.72080 -0.00163 0.00198 0.00124 0.00317 -2.71763 D16 -1.44153 -0.00127 0.01448 -0.00519 0.00926 -1.43227 D17 2.94917 -0.00060 0.01093 -0.00481 0.00614 2.95531 D18 0.73441 0.00190 0.01164 -0.00360 0.00804 0.74245 D19 2.56047 -0.00017 -0.01875 -0.01464 -0.03339 2.52709 D20 0.46253 -0.00020 -0.02078 -0.01454 -0.03532 0.42722 D21 -1.63276 -0.00024 -0.01998 -0.01432 -0.03430 -1.66706 D22 -2.39129 -0.00001 0.00876 -0.00762 0.00099 -2.39030 D23 -0.43557 0.00001 0.00947 -0.00895 0.00067 -0.43490 D24 1.75054 0.00004 0.01010 -0.00925 0.00086 1.75140 D25 -2.59613 -0.00008 -0.00835 0.00375 -0.00438 -2.60051 D26 1.71175 0.00001 -0.00824 0.00468 -0.00379 1.70796 D27 -0.44781 -0.00019 -0.00980 0.00524 -0.00454 -0.45235 D28 -2.31772 0.00002 -0.00535 0.00234 -0.00309 -2.32081 D29 -0.08911 -0.00006 -0.00640 0.00340 -0.00316 -0.09227 D30 1.95192 -0.00002 -0.00559 0.00243 -0.00318 1.94874 D31 2.49766 0.00010 0.00568 -0.00129 0.00447 2.50212 D32 0.37504 0.00011 0.00521 -0.00076 0.00469 0.37973 D33 -1.67658 0.00006 0.00683 -0.00167 0.00515 -1.67143 D34 1.17406 -0.00009 0.00173 0.00024 0.00210 1.17616 D35 -0.96821 0.00007 0.00358 -0.00078 0.00267 -0.96553 D36 -3.04243 0.00000 0.00212 0.00021 0.00232 -3.04011 D37 -1.83841 -0.00012 0.00334 -0.00287 0.00061 -1.83780 D38 2.30251 0.00005 0.00519 -0.00389 0.00117 2.30368 D39 0.22828 -0.00003 0.00373 -0.00290 0.00082 0.22910 D40 0.10394 -0.00002 0.00017 -0.00162 -0.00142 0.10253 D41 -3.05244 -0.00007 0.00068 -0.00270 -0.00199 -3.05443 D42 3.11497 0.00002 -0.00142 0.00152 0.00010 3.11507 D43 -0.04141 -0.00002 -0.00091 0.00043 -0.00048 -0.04189 D44 3.05407 0.00001 -0.00181 0.00295 0.00118 3.05525 D45 -0.09622 0.00004 -0.00102 0.00266 0.00167 -0.09455 D46 0.04347 -0.00000 -0.00010 -0.00024 -0.00035 0.04313 D47 -3.10682 0.00002 0.00069 -0.00053 0.00015 -3.10667 D48 -3.13494 -0.00003 0.00169 -0.00115 0.00056 -3.13438 D49 0.02136 0.00002 0.00119 -0.00007 0.00113 0.02249 D50 -0.00744 -0.00003 0.00057 -0.00115 -0.00058 -0.00802 D51 -3.13433 0.00002 0.00007 -0.00007 -0.00001 -3.13433 D52 3.14127 -0.00006 -0.00175 0.00007 -0.00168 3.13959 D53 -0.00001 0.00001 -0.00041 -0.00044 -0.00085 -0.00086 D54 0.01391 -0.00006 -0.00061 0.00007 -0.00054 0.01337 D55 -3.12738 0.00001 0.00072 -0.00044 0.00029 -3.12709 D56 1.19667 -0.00013 -0.00634 0.00337 -0.00318 1.19350 D57 -3.02740 -0.00004 -0.00619 0.00224 -0.00376 -3.03115 D58 -0.91236 -0.00012 -0.00677 0.00267 -0.00407 -0.91644 D59 -2.99055 -0.00005 -0.00435 0.00354 -0.00102 -2.99157 D60 -0.93143 0.00004 -0.00420 0.00241 -0.00160 -0.93304 D61 1.18360 -0.00004 -0.00478 0.00284 -0.00192 1.18168 D62 -0.87643 -0.00003 -0.00459 0.00356 -0.00125 -0.87768 D63 1.18268 0.00006 -0.00445 0.00243 -0.00183 1.18086 D64 -2.98547 -0.00003 -0.00502 0.00286 -0.00214 -2.98761 D65 1.79936 0.00004 0.00618 -0.00598 0.00024 1.79960 D66 -0.22815 0.00004 0.00515 -0.00473 0.00040 -0.22775 D67 -2.35188 0.00002 0.00453 -0.00432 0.00022 -2.35166 D68 -2.32806 -0.00003 0.00436 -0.00467 -0.00028 -2.32834 D69 1.92762 -0.00003 0.00333 -0.00342 -0.00013 1.92749 D70 -0.19612 -0.00005 0.00271 -0.00301 -0.00031 -0.19643 D71 -0.27309 -0.00001 0.00555 -0.00542 0.00011 -0.27298 D72 -2.30059 -0.00001 0.00452 -0.00417 0.00026 -2.30033 D73 1.85886 -0.00003 0.00390 -0.00376 0.00008 1.85894 D74 -2.56908 -0.00016 -0.00340 -0.00096 -0.00442 -2.57350 D75 -0.49595 -0.00002 -0.00165 -0.00251 -0.00420 -0.50015 D76 1.56032 -0.00002 -0.00186 -0.00236 -0.00419 1.55613 D77 1.61708 -0.00015 -0.00420 0.00028 -0.00394 1.61314 D78 -2.59298 -0.00002 -0.00245 -0.00127 -0.00372 -2.59669 D79 -0.53670 -0.00002 -0.00267 -0.00112 -0.00371 -0.54041 D80 -0.50694 -0.00007 -0.00459 0.00045 -0.00410 -0.51104 D81 1.56618 0.00006 -0.00284 -0.00110 -0.00387 1.56231 D82 -2.66073 0.00006 -0.00306 -0.00096 -0.00387 -2.66460 D83 0.47597 -0.00000 -0.00162 0.00365 0.00204 0.47802 D84 -1.56560 0.00000 -0.00259 0.00483 0.00232 -1.56328 D85 2.64985 0.00009 -0.00116 0.00377 0.00253 2.65239 D86 2.47104 -0.00004 -0.00129 0.00308 0.00192 2.47296 D87 0.42946 -0.00003 -0.00226 0.00426 0.00220 0.43166 D88 -1.63826 0.00006 -0.00083 0.00320 0.00240 -1.63586 D89 -1.69540 -0.00005 -0.00138 0.00336 0.00204 -1.69336 D90 2.54621 -0.00004 -0.00235 0.00454 0.00232 2.54853 D91 0.47848 0.00005 -0.00092 0.00348 0.00253 0.48101 D92 3.14005 0.00004 0.00076 0.00007 0.00082 3.14087 D93 -0.00817 0.00003 0.00095 -0.00013 0.00082 -0.00734 D94 -0.00187 -0.00004 -0.00068 0.00061 -0.00007 -0.00195 D95 3.13309 -0.00004 -0.00050 0.00042 -0.00007 3.13302 D96 -0.01972 0.00003 0.00095 -0.00032 0.00063 -0.01909 D97 3.12872 0.00004 0.00075 -0.00012 0.00063 3.12935 D98 3.13119 0.00001 0.00010 -0.00001 0.00010 3.13130 D99 -0.00356 0.00002 -0.00009 0.00019 0.00010 -0.00346 Item Value Threshold Converged? Maximum Force 0.010847 0.002500 NO RMS Force 0.001030 0.001667 YES Maximum Displacement 0.200868 0.010000 NO RMS Displacement 0.043904 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.910676 0.000000 3 O 1.665463 1.626966 0.000000 4 O 1.593294 3.988582 2.486849 0.000000 5 O 1.596751 3.119554 2.553687 2.496728 0.000000 6 O 3.817501 1.591896 2.549443 4.990798 4.382066 7 O 4.038054 1.604174 2.528437 4.658494 4.175122 8 O 6.843959 8.739614 7.174391 5.452991 7.937595 9 O 5.422904 7.642887 6.039998 4.415436 6.729910 10 O 4.500566 6.562553 5.059122 2.911309 5.174176 11 O 1.475010 3.673260 2.617145 2.615035 2.648747 12 O 3.166465 1.481951 2.594626 4.434570 2.672714 13 O 6.113929 8.761260 7.263979 4.784895 6.512809 14 O 9.445511 11.602120 10.381416 8.096210 9.241164 15 N 6.627065 8.785722 7.337195 5.063915 7.028963 16 N 7.611252 10.005865 8.644573 6.229069 7.656563 17 C 2.641760 5.302568 3.738594 1.448935 3.610848 18 C 5.877123 7.931567 6.417742 4.299491 6.566628 19 C 3.838489 6.099452 4.490427 2.416761 4.870484 20 C 6.238354 8.458720 6.859521 4.786670 7.177621 21 C 5.067725 7.479312 5.853646 3.793339 6.135395 22 C 6.630211 9.072148 7.621810 5.184326 6.911686 23 C 8.515391 10.679774 9.397196 7.096065 8.453885 24 C 7.547243 9.441430 8.098829 5.983803 7.802418 25 C 8.421782 10.340922 9.068261 6.915413 8.472148 26 H 2.157240 2.631066 2.620710 3.331080 0.989694 27 H 3.901488 2.173216 2.571196 4.894296 4.774911 28 H 4.188673 2.164089 2.893624 4.635463 4.042221 29 H 6.679322 8.569648 6.997146 5.429217 7.911218 30 H 6.010772 8.355248 6.765437 5.102411 7.290023 31 H 7.859811 10.377240 9.035903 6.593112 7.825780 32 H 2.693276 5.386798 3.847835 2.087673 3.898747 33 H 3.161439 5.942718 4.480371 2.070707 3.710097 34 H 6.444580 8.184298 6.733425 4.875696 7.154162 35 H 3.859768 5.711661 4.121114 2.609440 5.083443 36 H 7.071021 9.431428 7.826586 5.639464 7.932418 37 H 5.198229 7.850040 6.247568 4.024055 6.120631 38 H 7.714560 9.353706 8.048152 6.143893 8.055158 39 H 9.234693 10.969381 9.771142 7.740302 9.219855 6 7 8 9 10 6 O 0.000000 7 O 2.494098 0.000000 8 O 9.284106 8.859378 0.000000 9 O 7.967976 8.205293 2.633099 0.000000 10 O 7.534322 6.747577 3.198263 3.552138 0.000000 11 O 4.054911 5.034554 7.161388 5.252228 5.272922 12 O 2.593008 2.630970 9.641161 8.447688 7.160190 13 O 9.736737 9.282371 4.338387 4.280179 3.039807 14 O 12.914862 11.727903 7.497331 8.544643 6.077936 15 N 9.848507 8.903076 3.587887 4.787900 2.355881 16 N 11.188558 10.301654 5.643193 6.338940 4.192084 17 C 6.110534 6.033627 4.565926 3.253698 2.410980 18 C 8.845421 8.037974 2.384784 3.620170 1.415641 19 C 6.843696 6.525342 3.100807 2.417056 1.430982 20 C 9.155135 8.730310 1.415975 2.464223 2.395401 21 C 8.082599 7.989179 2.426301 1.428161 2.374791 22 C 10.152485 9.401643 4.392005 4.977540 2.985345 23 C 11.941516 10.793641 6.308931 7.409692 4.911762 24 C 10.590006 9.356928 4.419803 6.020834 3.311117 25 C 11.581273 10.264582 5.684295 7.188533 4.459026 26 H 3.881656 3.788403 8.778245 7.532381 6.068166 27 H 0.972002 2.832197 8.703441 7.392647 7.246114 28 H 3.367103 0.972525 8.900148 8.430277 6.564554 29 H 8.963289 8.789845 0.976997 1.976270 3.628191 30 H 8.626773 9.022961 3.199027 0.969176 4.298283 31 H 11.553957 10.797517 6.339275 6.728682 4.869332 32 H 5.945717 6.311535 4.900463 3.003490 3.350735 33 H 6.879748 6.709702 4.985601 3.826626 2.594280 34 H 9.075848 8.085262 2.333900 4.180878 2.066478 35 H 6.301850 6.016300 3.069618 2.454450 2.078584 36 H 10.145474 9.757277 2.080031 3.058413 3.239720 37 H 8.502388 8.507756 3.317639 2.091437 2.881888 38 H 10.458870 9.108273 4.233676 6.136920 3.433422 39 H 12.244857 10.762181 6.438540 8.129090 5.312896 11 12 13 14 15 11 O 0.000000 12 O 3.882358 0.000000 13 O 6.461615 9.012199 0.000000 14 O 10.229270 11.636208 4.569626 0.000000 15 N 7.343689 9.236275 2.307199 4.061789 0.000000 16 N 8.240646 10.142976 2.284027 2.287093 2.334758 17 C 3.012377 5.742630 3.677643 7.561186 4.361371 18 C 6.534850 8.570992 2.800405 5.528587 1.470398 19 C 4.286986 6.778738 3.391876 7.206623 3.476076 20 C 6.566736 9.172137 2.926593 6.427184 2.564699 21 C 5.179558 8.141265 2.946662 7.164868 3.459671 22 C 7.198367 9.346275 1.223439 3.591756 1.399313 23 C 9.300543 10.823001 3.619169 1.218605 2.846272 24 C 8.422164 9.886220 3.548681 3.576393 1.383168 25 C 9.322162 10.641465 4.070141 2.395894 2.408810 26 H 3.021401 1.814078 7.502457 10.133150 7.969378 27 H 4.039957 3.403076 9.535603 12.877852 9.594434 28 H 5.374353 2.785989 9.071763 11.178633 8.587788 29 H 6.820339 9.517978 4.745227 8.292611 4.370414 30 H 5.657968 9.088440 4.407677 8.782666 5.248250 31 H 8.379598 10.403142 2.470588 2.482901 3.240966 32 H 2.494454 5.847476 4.264804 8.436958 5.226568 33 H 3.533931 6.151651 2.988780 6.796060 4.047620 34 H 7.198475 8.937695 3.843468 5.919655 2.052154 35 H 4.309329 6.602682 4.447981 8.104907 4.231841 36 H 7.318962 10.067213 2.690515 6.039101 2.639145 37 H 5.184967 8.339230 2.326969 6.831864 3.577379 38 H 8.653815 9.924599 4.384926 4.508312 2.081762 39 H 10.215054 11.274613 5.151705 2.704455 3.389647 16 17 18 19 20 16 N 0.000000 17 C 5.476234 0.000000 18 C 3.695224 3.579866 0.000000 19 C 5.122039 1.513249 2.347214 0.000000 20 C 4.406286 3.726048 1.545208 2.413222 0.000000 21 C 4.957333 2.532327 2.432350 1.537433 1.547802 22 C 1.379244 4.306157 2.476475 3.805441 3.093857 23 C 1.414180 6.527534 4.312829 6.060350 5.252339 24 C 2.675147 5.512243 2.466757 4.613669 3.697028 25 C 2.385778 6.473440 3.731189 5.759998 4.871875 26 H 8.613284 4.511938 7.474103 5.740444 8.087726 27 H 11.077530 5.891598 8.488646 6.468252 8.690684 28 H 9.895215 6.059746 7.848641 6.539583 8.694023 29 H 6.323160 4.489250 3.105347 3.125748 1.921440 30 H 6.547721 3.826488 4.249040 3.202064 2.932136 31 H 1.014273 5.779319 4.494566 5.631043 5.026761 32 H 6.274033 1.093898 4.369452 2.145916 4.166682 33 H 4.722309 1.093715 3.633429 2.147711 3.893035 34 H 4.385805 4.370477 1.094328 3.029277 2.143524 35 H 6.094698 2.149981 2.904454 1.098679 2.887973 36 H 4.049733 4.466907 2.204496 3.337126 1.096508 37 H 4.553748 2.609429 2.956735 2.181159 2.178762 38 H 3.756962 5.805364 2.578204 4.746684 3.845637 39 H 3.376736 7.412437 4.591442 6.667022 5.773112 21 22 23 24 25 21 C 0.000000 22 C 3.587753 0.000000 23 C 6.031672 2.518651 0.000000 24 C 4.753447 2.418133 2.429769 0.000000 25 C 5.865985 2.846787 1.455140 1.349375 0.000000 26 H 7.029506 7.888602 9.369824 8.696243 9.359481 27 H 7.636699 9.965703 11.850541 10.366022 11.432793 28 H 8.053058 9.092034 10.294498 8.936434 9.760090 29 H 2.314527 5.014616 7.109834 5.315254 6.574774 30 H 1.962782 5.240701 7.700368 6.530569 7.617867 31 H 5.380645 2.028991 2.072233 3.689308 3.306305 32 H 2.722542 5.078558 7.418158 6.452652 7.429108 33 H 2.838175 3.686532 5.846173 5.217226 6.003015 34 H 3.233654 3.337874 4.711911 2.461335 3.810422 35 H 2.159058 4.777129 6.930751 5.224314 6.460065 36 H 2.214268 2.873770 4.937253 3.746931 4.735308 37 H 1.090593 3.269418 5.786887 4.953646 5.888921 38 H 5.002404 3.359165 3.432033 1.084533 2.131030 39 H 6.840440 3.928346 2.187473 2.125608 1.081613 26 27 28 29 30 26 H 0.000000 27 H 4.447968 0.000000 28 H 3.700672 3.754632 0.000000 29 H 8.718068 8.325998 8.934449 0.000000 30 H 8.100427 8.061108 9.266049 2.523830 0.000000 31 H 8.779929 11.483731 10.402016 6.933907 6.823942 32 H 4.704461 5.667706 6.487520 4.609213 3.424596 33 H 4.681131 6.767215 6.622806 5.032102 4.237496 34 H 8.005110 8.674295 7.879731 3.187109 4.887551 35 H 5.840948 5.813112 6.135464 2.938564 3.385411 36 H 8.874631 9.699400 9.695310 2.562048 3.209544 37 H 7.051238 8.137935 8.540024 3.243577 2.180440 38 H 8.900338 10.186077 8.697462 5.167305 6.746023 39 H 10.066032 12.110032 10.201351 7.367926 8.593632 31 32 33 34 35 31 H 0.000000 32 H 6.483876 0.000000 33 H 4.900528 1.792242 0.000000 34 H 5.283765 5.160916 4.568105 0.000000 35 H 6.667752 2.530742 3.053404 3.247874 0.000000 36 H 4.582487 4.850225 4.424992 2.817575 3.933578 37 H 4.788038 2.708906 2.534293 3.931889 3.035399 38 H 4.770612 6.747619 5.700017 2.099561 5.142793 39 H 4.219899 8.397761 6.981955 4.471165 7.284432 36 37 38 39 36 H 0.000000 37 H 2.394366 0.000000 38 H 4.075979 5.415700 0.000000 39 H 5.660840 6.929099 2.487597 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.787862 -0.182205 -0.980129 2 15 0 -5.131777 -0.727101 0.657304 3 8 0 -3.694133 -0.007952 0.406261 4 8 0 -1.326913 -0.084269 -0.351938 5 8 0 -2.933090 -1.737400 -1.311627 6 8 0 -6.190234 0.461545 0.626969 7 8 0 -5.077484 -1.107193 2.214853 8 8 0 2.650915 3.162135 1.484596 9 8 0 1.019917 3.651900 -0.523683 10 8 0 1.342479 0.343438 0.728401 11 8 0 -3.135377 0.807683 -2.016956 12 8 0 -5.402563 -1.831005 -0.293617 13 8 0 3.282915 0.183868 -1.606052 14 8 0 6.154402 -3.177635 -0.450052 15 7 0 3.637106 -0.183571 0.643993 16 7 0 4.711660 -1.481532 -0.972091 17 6 0 -0.303859 0.716938 -0.992905 18 6 0 2.638132 0.818401 1.044210 19 6 0 0.572165 1.350951 0.065647 20 6 0 2.790715 2.227943 0.429738 21 6 0 1.584791 2.340239 -0.534019 22 6 0 3.831620 -0.450947 -0.715695 23 6 0 5.407571 -2.300439 -0.052850 24 6 0 4.258658 -0.952943 1.610891 25 6 0 5.113430 -1.958757 1.330684 26 1 0 -3.879835 -2.021323 -1.261065 27 1 0 -5.835778 1.308579 0.945846 28 1 0 -4.591183 -1.935069 2.369570 29 1 0 2.083482 3.872683 1.127295 30 1 0 1.374673 4.143636 -1.279756 31 1 0 4.866024 -1.680559 -1.954593 32 1 0 -0.774780 1.496733 -1.598517 33 1 0 0.296773 0.060423 -1.628862 34 1 0 2.748820 0.920839 2.128096 35 1 0 -0.052996 1.882449 0.796249 36 1 0 3.752470 2.351039 -0.082320 37 1 0 1.878794 2.038283 -1.539890 38 1 0 4.011235 -0.679691 2.630855 39 1 0 5.589503 -2.531936 2.114717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3281497 0.0785617 0.0717863 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2760.6410716364 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45109465 A.U. after 11 cycles Convg = 0.7371D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007890734 RMS 0.000774796 Step number 38 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.61D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00023 0.00173 0.00230 0.00285 0.00346 Eigenvalues --- 0.00535 0.01123 0.01303 0.01520 0.02126 Eigenvalues --- 0.02461 0.02599 0.02623 0.02666 0.02787 Eigenvalues --- 0.02811 0.02899 0.03458 0.03479 0.03624 Eigenvalues --- 0.04212 0.04579 0.04912 0.05235 0.05383 Eigenvalues --- 0.05412 0.05477 0.05680 0.05792 0.05953 Eigenvalues --- 0.06063 0.06565 0.06702 0.07599 0.07909 Eigenvalues --- 0.08661 0.10682 0.11688 0.13436 0.14011 Eigenvalues --- 0.14591 0.14940 0.15005 0.15368 0.15781 Eigenvalues --- 0.15910 0.15992 0.16008 0.16033 0.16298 Eigenvalues --- 0.16341 0.16654 0.17306 0.17957 0.18537 Eigenvalues --- 0.19603 0.19838 0.21102 0.21594 0.22096 Eigenvalues --- 0.22175 0.22440 0.22642 0.23187 0.23623 Eigenvalues --- 0.24129 0.24607 0.25027 0.25594 0.26190 Eigenvalues --- 0.27991 0.28355 0.30567 0.33645 0.33834 Eigenvalues --- 0.34225 0.34297 0.34345 0.34773 0.36528 Eigenvalues --- 0.37472 0.38752 0.41572 0.43972 0.45022 Eigenvalues --- 0.48541 0.49277 0.50068 0.51130 0.51652 Eigenvalues --- 0.52255 0.52907 0.54532 0.56940 0.60940 Eigenvalues --- 0.61064 0.62780 0.65608 0.73768 0.77081 Eigenvalues --- 0.78078 0.79181 0.85991 0.92259 0.93579 Eigenvalues --- 0.94714 0.95310 0.99035 0.99964 1.02608 Eigenvalues --- 1.658891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.98365 -1.99408 1.01042 Cosine: 0.956 > 0.840 Length: 0.973 GDIIS step was calculated using 3 of the last 18 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.13359789 RMS(Int)= 0.00471183 Iteration 2 RMS(Cart)= 0.01439988 RMS(Int)= 0.00006175 Iteration 3 RMS(Cart)= 0.00009944 RMS(Int)= 0.00000471 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14727 0.00358 0.00560 0.00302 0.00862 3.15589 R2 3.01089 0.00006 -0.00021 -0.00183 -0.00204 3.00885 R3 3.01742 -0.00236 -0.00424 -0.00076 -0.00500 3.01242 R4 2.78737 -0.00006 0.00092 0.00019 0.00110 2.78847 R5 3.07452 -0.00029 -0.00030 -0.00112 -0.00142 3.07310 R6 3.00825 0.00057 -0.00122 0.00049 -0.00073 3.00751 R7 3.03145 0.00028 -0.00241 0.00018 -0.00223 3.02922 R8 2.80048 0.00038 0.00159 -0.00017 0.00141 2.80190 R9 2.73809 -0.00005 -0.00006 -0.00054 -0.00060 2.73749 R10 1.87025 0.00046 0.00349 -0.00084 0.00264 1.87289 R11 1.83682 -0.00005 0.00031 -0.00054 -0.00023 1.83658 R12 1.83781 0.00011 0.00030 -0.00034 -0.00004 1.83777 R13 2.67580 -0.00035 0.00167 -0.00146 0.00021 2.67602 R14 1.84626 -0.00002 0.00015 -0.00014 0.00001 1.84627 R15 2.69883 0.00010 -0.00014 0.00068 0.00055 2.69938 R16 1.83148 -0.00002 0.00001 -0.00004 -0.00003 1.83145 R17 2.67517 -0.00008 -0.00024 0.00040 0.00016 2.67533 R18 2.70416 -0.00022 0.00156 -0.00168 -0.00011 2.70405 R19 2.31197 -0.00027 -0.00017 0.00020 0.00004 2.31200 R20 2.30283 -0.00003 -0.00007 0.00008 0.00001 2.30284 R21 2.77865 -0.00033 0.00019 -0.00038 -0.00019 2.77846 R22 2.64432 0.00026 0.00017 -0.00048 -0.00031 2.64401 R23 2.61381 -0.00000 0.00013 0.00001 0.00013 2.61394 R24 2.60639 -0.00003 0.00040 -0.00034 0.00005 2.60645 R25 2.67241 0.00000 0.00006 -0.00025 -0.00018 2.67223 R26 1.91670 -0.00001 0.00008 -0.00012 -0.00005 1.91665 R27 2.85963 0.00005 -0.00057 0.00087 0.00030 2.85993 R28 2.06717 -0.00000 0.00001 -0.00018 -0.00016 2.06701 R29 2.06682 0.00002 0.00005 -0.00024 -0.00019 2.06663 R30 2.92002 0.00009 -0.00098 0.00086 -0.00012 2.91990 R31 2.06798 0.00005 0.00008 -0.00005 0.00003 2.06800 R32 2.90533 -0.00006 -0.00041 -0.00009 -0.00050 2.90483 R33 2.07620 0.00005 -0.00027 0.00029 0.00001 2.07622 R34 2.92492 0.00017 -0.00071 0.00014 -0.00057 2.92436 R35 2.07210 0.00014 -0.00022 0.00032 0.00010 2.07220 R36 2.06092 -0.00005 0.00020 -0.00037 -0.00018 2.06075 R37 2.74982 -0.00004 0.00064 -0.00062 0.00002 2.74983 R38 2.54995 -0.00001 -0.00007 0.00002 -0.00005 2.54990 R39 2.04947 -0.00001 0.00010 -0.00017 -0.00007 2.04940 R40 2.04395 0.00000 0.00003 -0.00007 -0.00004 2.04392 A1 1.73586 -0.00116 -0.00169 0.00453 0.00285 1.73871 A2 1.79798 0.00338 -0.00006 -0.00266 -0.00273 1.79525 A3 1.96787 -0.00121 -0.00132 -0.00428 -0.00559 1.96229 A4 1.79786 -0.00150 0.00260 -0.00538 -0.00278 1.79508 A5 2.03972 0.00005 -0.00260 0.00277 0.00018 2.03989 A6 2.07862 0.00053 0.00272 0.00452 0.00724 2.08586 A7 1.82817 -0.00019 0.00918 0.00643 0.01562 1.84380 A8 1.79737 0.00008 -0.00389 -0.00384 -0.00772 1.78965 A9 1.97328 0.00205 -0.00203 -0.00157 -0.00360 1.96969 A10 1.79048 -0.00061 -0.00225 0.00030 -0.00192 1.78856 A11 2.00698 -0.00061 -0.00206 -0.00276 -0.00482 2.00216 A12 2.04060 -0.00082 0.00169 0.00197 0.00365 2.04424 A13 2.16885 0.00789 0.00391 -0.01861 -0.01470 2.15415 A14 2.10250 0.00001 0.00283 0.00272 0.00556 2.10805 A15 1.93458 0.00004 0.00079 -0.00803 -0.00724 1.92734 A16 1.98446 -0.00023 -0.00002 0.00098 0.00096 1.98542 A17 1.95313 0.00019 0.00265 -0.00073 0.00192 1.95504 A18 1.83871 -0.00009 -0.00123 0.00159 0.00036 1.83907 A19 1.89185 0.00014 0.00054 -0.00059 -0.00005 1.89180 A20 1.93883 0.00009 -0.00093 0.00059 -0.00035 1.93848 A21 2.08188 -0.00013 0.00017 0.00005 0.00023 2.08211 A22 2.08756 0.00015 -0.00055 0.00046 -0.00008 2.08747 A23 2.10656 -0.00001 -0.00005 0.00002 -0.00003 2.10654 A24 2.24700 0.00003 0.00014 -0.00021 -0.00007 2.24693 A25 2.00844 -0.00002 -0.00027 0.00023 -0.00005 2.00839 A26 2.02766 -0.00002 0.00013 -0.00003 0.00009 2.02775 A27 1.90814 0.00005 0.00135 0.00342 0.00476 1.91290 A28 1.91254 0.00002 0.00076 0.00054 0.00128 1.91382 A29 1.88920 -0.00006 -0.00185 -0.00357 -0.00542 1.88378 A30 1.91540 -0.00002 0.00032 0.00029 0.00060 1.91599 A31 1.91806 -0.00002 0.00058 -0.00111 -0.00053 1.91754 A32 1.92027 0.00003 -0.00116 0.00043 -0.00073 1.91954 A33 1.90971 0.00000 -0.00122 0.00080 -0.00042 1.90928 A34 1.88359 -0.00009 0.00009 -0.00048 -0.00039 1.88320 A35 1.92297 0.00006 0.00129 -0.00054 0.00076 1.92373 A36 2.03340 0.00001 0.00078 -0.00044 0.00034 2.03373 A37 1.83864 0.00000 -0.00045 0.00013 -0.00032 1.83832 A38 1.87391 0.00003 -0.00038 0.00050 0.00012 1.87403 A39 1.91838 -0.00002 -0.00062 0.00010 -0.00052 1.91786 A40 1.85369 0.00009 -0.00095 0.00096 0.00000 1.85370 A41 1.91657 0.00002 -0.00026 0.00056 0.00029 1.91686 A42 1.95848 -0.00007 -0.00070 -0.00027 -0.00097 1.95751 A43 1.91607 -0.00000 0.00120 0.00046 0.00166 1.91772 A44 1.89955 -0.00002 0.00128 -0.00179 -0.00051 1.89904 A45 1.87112 -0.00005 -0.00068 -0.00017 -0.00085 1.87027 A46 1.91673 0.00003 -0.00041 0.00039 -0.00002 1.91671 A47 1.93952 0.00002 -0.00054 0.00026 -0.00028 1.93924 A48 1.80993 0.00002 0.00023 -0.00007 0.00016 1.81008 A49 1.95489 -0.00002 0.00135 -0.00066 0.00069 1.95559 A50 1.96541 0.00001 0.00005 0.00022 0.00027 1.96568 A51 1.90460 -0.00002 0.00139 -0.00088 0.00051 1.90511 A52 1.95012 0.00015 0.00045 -0.00033 0.00012 1.95024 A53 1.94721 -0.00004 -0.00017 -0.00002 -0.00019 1.94702 A54 1.79632 -0.00012 -0.00049 -0.00005 -0.00055 1.79577 A55 1.93815 -0.00004 -0.00105 0.00107 0.00002 1.93817 A56 1.92215 0.00006 -0.00015 0.00022 0.00008 1.92222 A57 2.14796 -0.00004 0.00001 0.00012 0.00013 2.14810 A58 2.13956 0.00011 0.00008 -0.00033 -0.00024 2.13932 A59 1.99555 -0.00006 -0.00008 0.00019 0.00011 1.99566 A60 2.10197 -0.00001 0.00016 -0.00010 0.00006 2.10203 A61 2.21782 -0.00002 -0.00003 -0.00004 -0.00007 2.21775 A62 1.96339 0.00002 -0.00013 0.00014 0.00001 1.96340 A63 2.15809 -0.00000 0.00022 -0.00028 -0.00007 2.15802 A64 1.99848 -0.00002 0.00011 -0.00007 0.00004 1.99852 A65 2.12659 0.00002 -0.00033 0.00036 0.00003 2.12662 A66 2.09498 0.00003 -0.00010 0.00013 0.00003 2.09501 A67 2.06667 -0.00002 -0.00011 0.00009 -0.00002 2.06665 A68 2.12151 -0.00001 0.00021 -0.00022 -0.00001 2.12150 D1 -2.56646 -0.00129 -0.06315 -0.07788 -0.14104 -2.70750 D2 -0.71942 -0.00240 -0.06091 -0.08288 -0.14380 -0.86322 D3 1.54348 -0.00002 -0.05838 -0.08190 -0.14028 1.40320 D4 -2.37312 0.00163 0.04694 0.06286 0.10982 -2.26330 D5 2.06292 -0.00124 0.04689 0.06565 0.11254 2.17546 D6 -0.25092 -0.00064 0.04288 0.06216 0.10502 -0.14590 D7 0.83195 0.00055 -0.05392 0.03453 -0.01940 0.81255 D8 2.63124 -0.00014 -0.05497 0.03702 -0.01795 2.61328 D9 -1.36113 -0.00108 -0.05397 0.03941 -0.01456 -1.37569 D10 -1.92975 -0.00016 0.12053 0.07722 0.19772 -1.73203 D11 2.48639 0.00053 0.12135 0.07615 0.19753 2.68392 D12 0.26824 0.00024 0.12322 0.07736 0.20058 0.46882 D13 -0.54083 0.00083 0.01754 0.00295 0.02049 -0.52034 D14 1.33129 0.00065 0.01545 0.00094 0.01639 1.34769 D15 -2.71763 -0.00126 0.01456 0.00191 0.01648 -2.70115 D16 -1.43227 -0.00085 0.04700 0.00313 0.05014 -1.38213 D17 2.95531 -0.00048 0.03908 -0.00267 0.03641 2.99172 D18 0.74245 0.00134 0.04245 -0.00062 0.04183 0.78427 D19 2.52709 -0.00022 -0.02493 -0.06799 -0.09291 2.43417 D20 0.42722 -0.00023 -0.02661 -0.07078 -0.09740 0.32982 D21 -1.66706 -0.00024 -0.02454 -0.06947 -0.09401 -1.76107 D22 -2.39030 -0.00002 -0.00514 0.00249 -0.00265 -2.39295 D23 -0.43490 -0.00001 -0.00542 0.00251 -0.00291 -0.43781 D24 1.75140 0.00003 -0.00603 0.00326 -0.00278 1.74863 D25 -2.60051 -0.00008 0.00893 -0.00473 0.00420 -2.59631 D26 1.70796 -0.00001 0.00847 -0.00397 0.00450 1.71246 D27 -0.45235 -0.00017 0.00846 -0.00400 0.00445 -0.44790 D28 -2.32081 0.00001 -0.00371 0.00353 -0.00017 -2.32098 D29 -0.09227 -0.00004 -0.00349 0.00319 -0.00031 -0.09258 D30 1.94874 -0.00003 -0.00319 0.00322 0.00003 1.94877 D31 2.50212 0.00004 0.00285 -0.00285 0.00000 2.50213 D32 0.37973 0.00007 0.00462 -0.00316 0.00146 0.38119 D33 -1.67143 0.00004 0.00378 -0.00186 0.00191 -1.66952 D34 1.17616 -0.00009 0.00082 0.00040 0.00121 1.17737 D35 -0.96553 0.00002 0.00112 0.00071 0.00183 -0.96370 D36 -3.04011 -0.00002 0.00147 0.00024 0.00171 -3.03840 D37 -1.83780 -0.00011 0.00447 -0.00439 0.00008 -1.83772 D38 2.30368 0.00001 0.00478 -0.00408 0.00070 2.30438 D39 0.22910 -0.00003 0.00513 -0.00455 0.00058 0.22968 D40 0.10253 -0.00003 0.00288 -0.00468 -0.00180 0.10073 D41 -3.05443 -0.00004 0.00375 -0.00563 -0.00188 -3.05631 D42 3.11507 -0.00000 -0.00086 0.00020 -0.00066 3.11441 D43 -0.04189 -0.00001 0.00001 -0.00076 -0.00074 -0.04263 D44 3.05525 0.00001 -0.00284 0.00398 0.00114 3.05639 D45 -0.09455 0.00002 -0.00333 0.00498 0.00165 -0.09289 D46 0.04313 0.00001 0.00085 -0.00088 -0.00003 0.04310 D47 -3.10667 0.00002 0.00037 0.00012 0.00049 -3.10618 D48 -3.13438 -0.00001 -0.00008 0.00130 0.00122 -3.13317 D49 0.02249 0.00000 -0.00095 0.00225 0.00129 0.02378 D50 -0.00802 -0.00000 -0.00106 0.00018 -0.00088 -0.00890 D51 -3.13433 0.00001 -0.00193 0.00113 -0.00080 -3.13514 D52 3.13959 -0.00002 0.00072 -0.00225 -0.00153 3.13806 D53 -0.00086 0.00001 0.00096 -0.00190 -0.00094 -0.00180 D54 0.01337 -0.00003 0.00171 -0.00113 0.00058 0.01395 D55 -3.12709 0.00000 0.00195 -0.00077 0.00118 -3.12591 D56 1.19350 -0.00007 -0.00840 0.00515 -0.00326 1.19024 D57 -3.03115 -0.00001 -0.01043 0.00624 -0.00420 -3.03535 D58 -0.91644 -0.00008 -0.00845 0.00410 -0.00435 -0.92079 D59 -2.99157 -0.00003 -0.00645 0.00810 0.00166 -2.98992 D60 -0.93304 0.00004 -0.00847 0.00919 0.00072 -0.93232 D61 1.18168 -0.00004 -0.00649 0.00705 0.00057 1.18225 D62 -0.87768 -0.00002 -0.00731 0.00810 0.00079 -0.87688 D63 1.18086 0.00005 -0.00934 0.00919 -0.00015 1.18071 D64 -2.98761 -0.00002 -0.00735 0.00706 -0.00030 -2.98791 D65 1.79960 0.00005 0.00022 -0.00145 -0.00123 1.79838 D66 -0.22775 0.00003 0.00086 -0.00178 -0.00092 -0.22867 D67 -2.35166 0.00002 -0.00007 -0.00165 -0.00172 -2.35338 D68 -2.32834 -0.00002 -0.00077 -0.00109 -0.00186 -2.33021 D69 1.92749 -0.00003 -0.00013 -0.00143 -0.00155 1.92593 D70 -0.19643 -0.00005 -0.00106 -0.00130 -0.00235 -0.19878 D71 -0.27298 0.00001 -0.00115 -0.00083 -0.00198 -0.27496 D72 -2.30033 -0.00001 -0.00050 -0.00116 -0.00167 -2.30200 D73 1.85894 -0.00002 -0.00143 -0.00103 -0.00247 1.85647 D74 -2.57350 -0.00011 -0.00469 0.00268 -0.00201 -2.57551 D75 -0.50015 -0.00001 -0.00379 0.00187 -0.00193 -0.50207 D76 1.55613 -0.00002 -0.00472 0.00259 -0.00213 1.55400 D77 1.61314 -0.00012 -0.00292 0.00210 -0.00083 1.61231 D78 -2.59669 -0.00001 -0.00203 0.00129 -0.00074 -2.59744 D79 -0.54041 -0.00002 -0.00296 0.00201 -0.00095 -0.54136 D80 -0.51104 -0.00006 -0.00486 0.00293 -0.00193 -0.51297 D81 1.56231 0.00005 -0.00397 0.00212 -0.00184 1.56047 D82 -2.66460 0.00004 -0.00490 0.00285 -0.00205 -2.66664 D83 0.47802 -0.00001 0.00433 -0.00141 0.00292 0.48094 D84 -1.56328 0.00001 0.00277 -0.00019 0.00258 -1.56070 D85 2.65239 0.00009 0.00432 -0.00151 0.00282 2.65520 D86 2.47296 -0.00005 0.00349 -0.00147 0.00202 2.47498 D87 0.43166 -0.00003 0.00193 -0.00025 0.00168 0.43334 D88 -1.63586 0.00005 0.00348 -0.00157 0.00191 -1.63395 D89 -1.69336 -0.00006 0.00530 -0.00219 0.00310 -1.69025 D90 2.54853 -0.00004 0.00374 -0.00098 0.00276 2.55129 D91 0.48101 0.00004 0.00529 -0.00229 0.00300 0.48401 D92 3.14087 0.00001 0.00023 0.00045 0.00068 3.14155 D93 -0.00734 0.00000 -0.00004 0.00056 0.00052 -0.00683 D94 -0.00195 -0.00002 -0.00003 0.00006 0.00003 -0.00192 D95 3.13302 -0.00003 -0.00030 0.00017 -0.00013 3.13289 D96 -0.01909 0.00001 -0.00082 0.00122 0.00040 -0.01869 D97 3.12935 0.00002 -0.00054 0.00111 0.00056 3.12991 D98 3.13130 -0.00000 -0.00030 0.00015 -0.00015 3.13114 D99 -0.00346 0.00001 -0.00003 0.00004 0.00001 -0.00345 Item Value Threshold Converged? Maximum Force 0.007891 0.002500 NO RMS Force 0.000775 0.001667 YES Maximum Displacement 0.734493 0.010000 NO RMS Displacement 0.133893 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.902663 0.000000 3 O 1.670027 1.626217 0.000000 4 O 1.592213 4.023959 2.492576 0.000000 5 O 1.594105 3.169415 2.552497 2.491053 0.000000 6 O 3.718775 1.591508 2.563807 4.945987 4.345776 7 O 4.084165 1.602993 2.519149 4.783799 4.313896 8 O 6.799554 8.579691 7.025471 5.455367 7.945397 9 O 5.378165 7.447717 5.899936 4.419380 6.736374 10 O 4.494362 6.558174 4.993868 2.913660 5.220406 11 O 1.475593 3.588100 2.616665 2.614730 2.652533 12 O 3.187243 1.482700 2.591522 4.474259 2.737841 13 O 6.148354 8.806383 7.244393 4.783030 6.648355 14 O 9.500726 11.776476 10.407839 8.094142 9.404878 15 N 6.641181 8.826007 7.292057 5.063807 7.123623 16 N 7.659432 10.126322 8.652016 6.227849 7.812588 17 C 2.644707 5.279607 3.701725 1.448615 3.659173 18 C 5.868544 7.904866 6.336051 4.301936 6.621492 19 C 3.814145 6.020443 4.395847 2.420703 4.893595 20 C 6.217339 8.362318 6.749269 4.788928 7.223714 21 C 5.046050 7.367719 5.749190 3.795344 6.177485 22 C 6.663843 9.142224 7.604028 5.183126 7.043649 23 C 8.561526 10.823000 9.407016 7.094690 8.602366 24 C 7.562133 9.510362 8.060382 5.983816 7.892799 25 C 8.451471 10.457262 9.055280 6.914659 8.587736 26 H 2.150888 2.663342 2.603440 3.320521 0.991092 27 H 3.775134 2.173394 2.586484 4.822289 4.715403 28 H 4.271812 2.164282 2.860286 4.794704 4.235085 29 H 6.627213 8.369055 6.835228 5.433722 7.906804 30 H 5.970775 8.158160 6.632985 5.102736 7.308273 31 H 7.917903 10.512720 9.058112 6.590816 8.000892 32 H 2.681439 5.302946 3.795231 2.088247 3.926572 33 H 3.202059 5.990830 4.487545 2.066411 3.822412 34 H 6.424918 8.140563 6.635160 4.880042 7.185705 35 H 3.806792 5.564642 3.981438 2.618022 5.057945 36 H 7.061322 9.350957 7.728536 5.641840 8.002207 37 H 5.197221 7.777227 6.174384 4.023363 6.196873 38 H 7.714959 9.396059 7.989667 6.144370 8.116330 39 H 9.262535 11.098303 9.759506 7.739441 9.328222 6 7 8 9 10 6 O 0.000000 7 O 2.490950 0.000000 8 O 9.012648 8.717369 0.000000 9 O 7.613041 8.012853 2.634004 0.000000 10 O 7.439309 6.835830 3.196692 3.553027 0.000000 11 O 3.821743 4.974321 7.112630 5.199168 5.260207 12 O 2.589312 2.633512 9.550970 8.346457 7.192767 13 O 9.618408 9.429594 4.338224 4.278113 3.040066 14 O 12.962369 12.069433 7.497494 8.543336 6.078262 15 N 9.775826 9.056533 3.588086 4.787802 2.355515 16 N 11.165439 10.561423 5.642880 6.337276 4.192838 17 C 5.958132 6.081243 4.563640 3.252924 2.410628 18 C 8.717467 8.094555 2.384076 3.621043 1.415725 19 C 6.653485 6.503599 3.098268 2.417502 1.430923 20 C 8.927790 8.682936 1.416087 2.464308 2.395076 21 C 7.822120 7.918290 2.426124 1.428451 2.374533 22 C 10.079913 9.590439 4.391778 4.976136 2.985585 23 C 11.961525 11.092292 6.308973 7.408594 4.912127 24 C 10.568655 9.556337 4.420342 6.021303 3.310718 25 C 11.601013 10.531664 5.684730 7.188430 4.458900 26 H 3.855020 3.881761 8.744948 7.503219 6.091935 27 H 0.971879 2.837368 8.376648 6.960636 7.104766 28 H 3.367589 0.972506 8.799945 8.301967 6.698772 29 H 8.638925 8.585836 0.977003 1.978113 3.628315 30 H 8.246243 8.826948 3.203769 0.969159 4.298478 31 H 11.529884 11.072802 6.338896 6.726332 4.869929 32 H 5.708314 6.273010 4.898606 3.002456 3.350578 33 H 6.779576 6.847654 4.983204 3.825127 2.592977 34 H 8.958002 8.117681 2.333267 4.182913 2.067094 35 H 6.072375 5.897052 3.064817 2.454967 2.078746 36 H 9.915249 9.731420 2.079975 3.057349 3.240371 37 H 8.257807 8.488022 3.318007 2.091485 2.880562 38 H 10.435599 9.271780 4.234669 6.138279 3.432466 39 H 12.293257 11.050549 6.439240 8.129336 5.312557 11 12 13 14 15 11 O 0.000000 12 O 3.867223 0.000000 13 O 6.477427 9.145524 0.000000 14 O 10.263577 11.875992 4.569459 0.000000 15 N 7.344071 9.330920 2.307151 4.061764 0.000000 16 N 8.268279 10.338663 2.283916 2.287046 2.334724 17 C 3.007323 5.776805 3.677516 7.561258 4.360566 18 C 6.517866 8.594725 2.800535 5.528546 1.470299 19 C 4.259069 6.756489 3.392037 7.206794 3.475589 20 C 6.536836 9.150948 2.926266 6.426880 2.564827 21 C 5.148619 8.113641 2.945162 7.163543 3.458846 22 C 7.213752 9.490156 1.223458 3.591708 1.399148 23 C 9.327049 11.027509 3.618978 1.218609 2.846235 24 C 8.424161 9.993682 3.548668 3.576369 1.383237 25 C 9.335931 10.800059 4.070013 2.395865 2.408802 26 H 3.026798 1.871011 7.635902 10.315317 8.051050 27 H 3.760829 3.398264 9.332036 12.844934 9.458996 28 H 5.371031 2.803281 9.311307 11.614745 8.807508 29 H 6.764085 9.396323 4.745153 8.292686 4.370991 30 H 5.606397 8.996733 4.404370 8.780617 5.248408 31 H 8.415610 10.626311 2.470330 2.482943 3.240854 32 H 2.474660 5.838441 4.263389 8.435893 5.225381 33 H 3.557817 6.267910 2.988266 6.795413 4.045868 34 H 7.174005 8.930004 3.843411 5.919173 2.051835 35 H 4.261317 6.505156 4.447742 8.104965 4.230944 36 H 7.297146 10.073464 2.691823 6.039684 2.640416 37 H 5.171044 8.361591 2.323993 6.828852 3.575161 38 H 8.645330 9.990789 4.384907 4.508253 2.081817 39 H 10.228014 11.435250 5.151552 2.704373 3.389639 16 17 18 19 20 16 N 0.000000 17 C 5.476808 0.000000 18 C 3.695266 3.579529 0.000000 19 C 5.122533 1.513408 2.346954 0.000000 20 C 4.405669 3.725079 1.545144 2.412255 0.000000 21 C 4.955911 2.531411 2.432213 1.537169 1.547502 22 C 1.379272 4.306057 2.476416 3.805496 3.093428 23 C 1.414083 6.527597 4.312783 6.060501 5.251992 24 C 2.675150 5.511422 2.466671 4.613191 3.697368 25 C 2.385715 6.472889 3.731093 5.759732 4.871950 26 H 8.777693 4.546115 7.504117 5.736462 8.104135 27 H 10.972395 5.680895 8.306859 6.223528 8.396528 28 H 10.249362 6.167760 7.955391 6.566955 8.705524 29 H 6.322858 4.488457 3.105764 3.124936 1.921792 30 H 6.545067 3.823132 4.250504 3.201425 2.934199 31 H 1.014248 5.779813 4.494523 5.631454 5.026021 32 H 6.273315 1.093812 4.369120 2.146424 4.165640 33 H 4.722333 1.093615 3.632231 2.147394 3.891596 34 H 4.385421 4.370705 1.094341 3.029513 2.143569 35 H 6.094933 2.151331 2.903497 1.098687 2.885677 36 H 4.050016 4.467159 2.204975 3.337121 1.096561 37 H 4.550709 2.608333 2.955608 2.180871 2.178484 38 H 3.756928 5.804002 2.578069 4.745789 3.846410 39 H 3.376636 7.411632 4.591323 6.666593 5.773366 21 22 23 24 25 21 C 0.000000 22 C 3.586387 0.000000 23 C 6.030404 2.518547 0.000000 24 C 4.752878 2.418031 2.429773 0.000000 25 C 5.865112 2.846645 1.455149 1.349347 0.000000 26 H 7.044559 8.018159 9.527940 8.775285 9.474066 27 H 7.302426 9.815362 11.795142 10.290273 11.391257 28 H 8.048382 9.366925 10.680988 9.193786 10.096333 29 H 2.315506 5.014550 7.109891 5.316142 6.575382 30 H 1.962993 5.238641 7.698717 6.531543 7.617909 31 H 5.378936 2.028965 2.072183 3.689274 3.306252 32 H 2.721637 5.077434 7.417200 6.451600 7.428022 33 H 2.836587 3.685787 5.845448 5.215357 6.001456 34 H 3.234163 3.337502 4.711441 2.460912 3.809943 35 H 2.158451 4.776809 6.930729 5.223509 6.459587 36 H 2.214234 2.874690 4.937745 3.748063 4.736169 37 H 1.090500 3.266551 5.783935 4.951572 5.886402 38 H 5.002232 3.359026 3.432011 1.084496 2.130993 39 H 6.839690 3.928181 2.187454 2.125560 1.081593 26 27 28 29 30 26 H 0.000000 27 H 4.403897 0.000000 28 H 3.835034 3.754861 0.000000 29 H 8.669352 7.941796 8.775474 0.000000 30 H 8.086959 7.594456 9.145414 2.529573 0.000000 31 H 8.971356 11.369391 10.781697 6.933397 6.820131 32 H 4.718592 5.363080 6.515006 4.608752 3.420161 33 H 4.788639 6.597712 6.838208 5.031101 4.233306 34 H 8.005538 8.516226 7.943851 3.187872 4.890626 35 H 5.777646 5.543388 6.045123 2.935689 3.385247 36 H 8.919587 9.392634 9.740210 2.561206 3.210672 37 H 7.110325 7.809132 8.601462 3.245051 2.179620 38 H 8.942296 10.121611 8.899960 5.168774 6.748406 39 H 10.173811 12.102795 10.551601 7.368798 8.594237 31 32 33 34 35 31 H 0.000000 32 H 6.482831 0.000000 33 H 4.900690 1.791631 0.000000 34 H 5.283343 5.161426 4.567285 0.000000 35 H 6.667954 2.532922 3.054039 3.247441 0.000000 36 H 4.582800 4.849908 4.425155 2.817202 3.931776 37 H 4.784780 2.707832 2.532216 3.931291 3.035179 38 H 4.770535 6.746449 5.697563 2.099245 5.141517 39 H 4.219819 8.396565 6.980082 4.470702 7.283831 36 37 38 39 36 H 0.000000 37 H 2.394999 0.000000 38 H 4.077362 5.414105 0.000000 39 H 5.661809 6.926671 2.487561 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.774043 -0.384718 -0.965151 2 15 0 -5.150494 -0.613282 0.685816 3 8 0 -3.627697 -0.097683 0.441218 4 8 0 -1.288910 -0.290871 -0.398835 5 8 0 -2.970862 -1.951099 -1.186252 6 8 0 -6.081713 0.642695 0.388745 7 8 0 -5.226003 -0.730393 2.282741 8 8 0 2.502023 3.202380 1.386397 9 8 0 0.874809 3.554090 -0.654792 10 8 0 1.343314 0.303175 0.700219 11 8 0 -3.136632 0.553023 -2.045219 12 8 0 -5.479902 -1.828326 -0.097482 13 8 0 3.314950 0.172470 -1.610099 14 8 0 6.335017 -3.008600 -0.329496 15 7 0 3.661268 -0.113126 0.652961 16 7 0 4.817558 -1.400546 -0.914355 17 6 0 -0.299903 0.546113 -1.046762 18 6 0 2.610800 0.850015 1.014421 19 6 0 0.532416 1.252652 0.001307 20 6 0 2.700710 2.246955 0.360245 21 6 0 1.502363 2.271382 -0.618596 22 6 0 3.884332 -0.408609 -0.696315 23 6 0 5.541878 -2.158190 0.034837 24 6 0 4.308761 -0.823388 1.647761 25 6 0 5.215076 -1.793134 1.405018 26 1 0 -3.922290 -2.200732 -1.064871 27 1 0 -5.659389 1.497011 0.579361 28 1 0 -4.806157 -1.544749 2.608813 29 1 0 1.906280 3.874793 1.002358 30 1 0 1.211302 4.037527 -1.424422 31 1 0 4.992197 -1.619597 -1.889146 32 1 0 -0.800508 1.283549 -1.680803 33 1 0 0.339357 -0.098500 -1.656528 34 1 0 2.705319 0.988884 2.095792 35 1 0 -0.124527 1.775087 0.710250 36 1 0 3.661269 2.403864 -0.144883 37 1 0 1.822186 1.953649 -1.611546 38 1 0 4.036154 -0.534550 2.656914 39 1 0 5.709345 -2.320194 2.209846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3414427 0.0775721 0.0715229 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2761.7353828012 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45152399 A.U. after 13 cycles Convg = 0.2834D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001732880 RMS 0.000248740 Step number 39 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.79D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00092 0.00180 0.00257 0.00298 0.00344 Eigenvalues --- 0.00535 0.01102 0.01246 0.01499 0.02103 Eigenvalues --- 0.02456 0.02598 0.02618 0.02665 0.02782 Eigenvalues --- 0.02807 0.02900 0.03369 0.03470 0.03618 Eigenvalues --- 0.04209 0.04561 0.05059 0.05246 0.05370 Eigenvalues --- 0.05387 0.05484 0.05682 0.05793 0.05956 Eigenvalues --- 0.06060 0.06580 0.06696 0.07598 0.07915 Eigenvalues --- 0.08662 0.10677 0.11703 0.13341 0.14017 Eigenvalues --- 0.14572 0.14933 0.14980 0.15428 0.15795 Eigenvalues --- 0.15915 0.15988 0.16011 0.16041 0.16292 Eigenvalues --- 0.16395 0.16686 0.17276 0.17970 0.18506 Eigenvalues --- 0.19560 0.19826 0.20937 0.21561 0.21916 Eigenvalues --- 0.22193 0.22442 0.22784 0.23212 0.23636 Eigenvalues --- 0.24125 0.24607 0.25027 0.25588 0.26045 Eigenvalues --- 0.27902 0.28239 0.30477 0.33639 0.33772 Eigenvalues --- 0.34207 0.34298 0.34342 0.34727 0.36057 Eigenvalues --- 0.37450 0.38633 0.41542 0.43405 0.45033 Eigenvalues --- 0.48541 0.49272 0.50049 0.51118 0.51643 Eigenvalues --- 0.52221 0.52916 0.54471 0.56914 0.60894 Eigenvalues --- 0.61064 0.62777 0.65612 0.73301 0.77076 Eigenvalues --- 0.77867 0.79196 0.84000 0.92267 0.93484 Eigenvalues --- 0.94493 0.95242 0.99032 0.99954 1.02567 Eigenvalues --- 1.473801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.492 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.72610 -1.80958 1.39456 -1.03186 0.46008 DIIS coeff's: 0.26070 Cosine: 0.590 > 0.500 Length: 1.108 GDIIS step was calculated using 6 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.02558370 RMS(Int)= 0.00027884 Iteration 2 RMS(Cart)= 0.00040039 RMS(Int)= 0.00000983 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15589 0.00035 0.00194 0.00077 0.00271 3.15860 R2 3.00885 -0.00004 0.00127 -0.00025 0.00102 3.00987 R3 3.01242 -0.00069 -0.00322 -0.00015 -0.00337 3.00905 R4 2.78847 -0.00021 -0.00077 0.00021 -0.00056 2.78790 R5 3.07310 -0.00173 -0.00471 -0.00128 -0.00598 3.06712 R6 3.00751 0.00127 0.00303 0.00014 0.00317 3.01068 R7 3.02922 0.00089 0.00126 0.00052 0.00178 3.03100 R8 2.80190 -0.00037 0.00001 -0.00027 -0.00027 2.80163 R9 2.73749 0.00018 0.00021 -0.00021 0.00001 2.73749 R10 1.87289 -0.00078 -0.00058 -0.00020 -0.00078 1.87211 R11 1.83658 -0.00004 -0.00019 0.00006 -0.00013 1.83646 R12 1.83777 0.00005 -0.00004 0.00008 0.00004 1.83781 R13 2.67602 -0.00032 -0.00176 -0.00001 -0.00177 2.67425 R14 1.84627 -0.00003 -0.00014 -0.00013 -0.00027 1.84600 R15 2.69938 -0.00006 -0.00060 0.00022 -0.00037 2.69901 R16 1.83145 -0.00005 0.00002 0.00008 0.00009 1.83154 R17 2.67533 -0.00003 0.00070 0.00009 0.00079 2.67612 R18 2.70405 -0.00027 -0.00277 0.00063 -0.00213 2.70192 R19 2.31200 -0.00021 -0.00063 0.00005 -0.00058 2.31142 R20 2.30284 -0.00005 -0.00006 0.00002 -0.00004 2.30280 R21 2.77846 -0.00019 -0.00196 -0.00021 -0.00217 2.77629 R22 2.64401 0.00039 0.00160 -0.00014 0.00146 2.64546 R23 2.61394 0.00004 0.00017 -0.00009 0.00008 2.61402 R24 2.60645 -0.00008 -0.00036 0.00013 -0.00023 2.60621 R25 2.67223 0.00004 0.00003 -0.00002 0.00001 2.67224 R26 1.91665 0.00001 -0.00001 -0.00000 -0.00001 1.91664 R27 2.85993 0.00013 0.00026 0.00032 0.00058 2.86051 R28 2.06701 -0.00000 -0.00013 0.00010 -0.00003 2.06698 R29 2.06663 -0.00005 -0.00001 -0.00012 -0.00014 2.06650 R30 2.91990 0.00004 0.00161 -0.00023 0.00137 2.92127 R31 2.06800 0.00001 0.00011 0.00002 0.00013 2.06813 R32 2.90483 0.00010 0.00045 -0.00034 0.00012 2.90494 R33 2.07622 0.00010 0.00064 0.00005 0.00069 2.07690 R34 2.92436 0.00020 0.00037 0.00067 0.00104 2.92539 R35 2.07220 0.00009 0.00053 -0.00023 0.00030 2.07250 R36 2.06075 -0.00007 -0.00008 -0.00012 -0.00019 2.06055 R37 2.74983 -0.00003 -0.00053 0.00021 -0.00032 2.74951 R38 2.54990 -0.00000 -0.00009 0.00007 -0.00002 2.54988 R39 2.04940 0.00001 -0.00006 0.00002 -0.00003 2.04937 R40 2.04392 0.00001 0.00002 -0.00001 0.00001 2.04392 A1 1.73871 0.00030 -0.00229 0.00113 -0.00114 1.73757 A2 1.79525 0.00002 0.00199 0.00107 0.00304 1.79829 A3 1.96229 -0.00043 -0.00154 -0.00302 -0.00454 1.95774 A4 1.79508 -0.00018 0.00367 -0.00241 0.00125 1.79633 A5 2.03989 0.00019 -0.00105 0.00137 0.00031 2.04020 A6 2.08586 0.00013 -0.00059 0.00181 0.00121 2.08707 A7 1.84380 0.00011 0.00126 0.00104 0.00229 1.84609 A8 1.78965 0.00051 0.00165 0.00007 0.00171 1.79136 A9 1.96969 -0.00067 -0.00058 -0.00154 -0.00212 1.96757 A10 1.78856 -0.00026 -0.00080 -0.00017 -0.00099 1.78757 A11 2.00216 0.00058 -0.00083 0.00071 -0.00011 2.00204 A12 2.04424 -0.00022 -0.00032 0.00004 -0.00027 2.04398 A13 2.15415 -0.00135 0.00238 0.00124 0.00362 2.15776 A14 2.10805 0.00002 -0.00174 0.00215 0.00041 2.10846 A15 1.92734 0.00039 0.00627 0.00192 0.00819 1.93553 A16 1.98542 -0.00007 -0.00229 0.00070 -0.00160 1.98382 A17 1.95504 0.00006 -0.00072 0.00105 0.00033 1.95538 A18 1.83907 -0.00001 0.00202 -0.00221 -0.00019 1.83888 A19 1.89180 0.00012 -0.00018 0.00034 0.00016 1.89196 A20 1.93848 0.00017 -0.00042 -0.00001 -0.00036 1.93812 A21 2.08211 -0.00011 -0.00038 -0.00036 -0.00074 2.08137 A22 2.08747 0.00016 0.00061 0.00065 0.00126 2.08874 A23 2.10654 -0.00005 -0.00021 0.00019 -0.00002 2.10652 A24 2.24693 0.00006 0.00028 0.00010 0.00039 2.24732 A25 2.00839 -0.00003 0.00007 -0.00018 -0.00011 2.00827 A26 2.02775 -0.00003 -0.00033 0.00007 -0.00026 2.02749 A27 1.91290 -0.00030 -0.00103 -0.00154 -0.00257 1.91033 A28 1.91382 0.00001 -0.00032 0.00028 -0.00002 1.91381 A29 1.88378 0.00016 0.00099 -0.00009 0.00089 1.88467 A30 1.91599 0.00016 -0.00062 0.00167 0.00106 1.91706 A31 1.91754 -0.00004 -0.00002 -0.00094 -0.00097 1.91656 A32 1.91954 0.00002 0.00100 0.00058 0.00157 1.92111 A33 1.90928 0.00005 0.00046 -0.00122 -0.00076 1.90852 A34 1.88320 -0.00006 -0.00095 0.00005 -0.00088 1.88232 A35 1.92373 -0.00001 -0.00010 0.00017 0.00006 1.92379 A36 2.03373 -0.00002 -0.00056 0.00050 -0.00007 2.03367 A37 1.83832 0.00006 0.00117 0.00089 0.00207 1.84039 A38 1.87403 -0.00001 0.00003 -0.00036 -0.00033 1.87369 A39 1.91786 -0.00015 0.00059 -0.00146 -0.00088 1.91698 A40 1.85370 -0.00002 -0.00087 0.00014 -0.00070 1.85299 A41 1.91686 0.00011 0.00229 0.00008 0.00236 1.91923 A42 1.95751 0.00027 0.00158 0.00177 0.00333 1.96084 A43 1.91772 -0.00010 -0.00160 -0.00061 -0.00220 1.91553 A44 1.89904 -0.00010 -0.00190 0.00010 -0.00180 1.89724 A45 1.87027 -0.00002 -0.00033 0.00066 0.00032 1.87060 A46 1.91671 0.00007 0.00066 -0.00034 0.00032 1.91703 A47 1.93924 -0.00001 0.00073 -0.00007 0.00067 1.93991 A48 1.81008 -0.00004 -0.00059 0.00045 -0.00012 1.80996 A49 1.95559 -0.00004 -0.00128 -0.00037 -0.00165 1.95393 A50 1.96568 0.00003 0.00069 -0.00027 0.00041 1.96609 A51 1.90511 -0.00010 -0.00086 -0.00040 -0.00127 1.90384 A52 1.95024 0.00017 0.00082 0.00137 0.00217 1.95241 A53 1.94702 0.00001 0.00097 -0.00054 0.00044 1.94746 A54 1.79577 -0.00003 -0.00135 0.00019 -0.00113 1.79464 A55 1.93817 0.00000 -0.00037 -0.00013 -0.00050 1.93767 A56 1.92222 -0.00005 0.00058 -0.00042 0.00015 1.92238 A57 2.14810 -0.00000 -0.00001 -0.00008 -0.00009 2.14801 A58 2.13932 0.00007 0.00040 0.00019 0.00059 2.13991 A59 1.99566 -0.00007 -0.00041 -0.00010 -0.00051 1.99516 A60 2.10203 -0.00003 -0.00023 0.00008 -0.00015 2.10188 A61 2.21775 0.00002 0.00011 -0.00000 0.00010 2.21786 A62 1.96340 0.00001 0.00012 -0.00008 0.00005 1.96345 A63 2.15802 0.00001 -0.00002 -0.00003 -0.00005 2.15797 A64 1.99852 -0.00002 -0.00032 0.00010 -0.00022 1.99830 A65 2.12662 0.00002 0.00034 -0.00007 0.00027 2.12689 A66 2.09501 0.00004 0.00018 -0.00002 0.00016 2.09517 A67 2.06665 -0.00003 -0.00010 -0.00000 -0.00011 2.06654 A68 2.12150 -0.00001 -0.00008 0.00003 -0.00006 2.12145 D1 -2.70750 0.00040 0.01769 0.00003 0.01772 -2.68978 D2 -0.86322 0.00029 0.02134 -0.00193 0.01943 -0.84378 D3 1.40320 0.00019 0.02108 -0.00081 0.02025 1.42345 D4 -2.26330 0.00024 -0.01737 0.01240 -0.00492 -2.26823 D5 2.17546 0.00018 -0.01961 0.01153 -0.00810 2.16736 D6 -0.14590 0.00002 -0.02128 0.01016 -0.01114 -0.15704 D7 0.81255 -0.00035 -0.04380 0.00160 -0.04218 0.77038 D8 2.61328 -0.00008 -0.04454 0.00242 -0.04215 2.57113 D9 -1.37569 0.00012 -0.04302 0.00348 -0.03954 -1.41523 D10 -1.73203 0.00014 0.01222 0.01559 0.02784 -1.70419 D11 2.68392 0.00020 0.01216 0.01542 0.02756 2.71148 D12 0.46882 0.00052 0.01173 0.01624 0.02797 0.49679 D13 -0.52034 -0.00022 0.00692 0.00107 0.00800 -0.51234 D14 1.34769 0.00027 0.00882 0.00141 0.01023 1.35791 D15 -2.70115 0.00017 0.00728 0.00179 0.00907 -2.69208 D16 -1.38213 0.00018 0.01953 -0.00398 0.01555 -1.36659 D17 2.99172 -0.00001 0.01793 -0.00506 0.01287 3.00459 D18 0.78427 -0.00042 0.01985 -0.00588 0.01398 0.79825 D19 2.43417 -0.00012 0.01390 -0.01403 -0.00014 2.43403 D20 0.32982 -0.00013 0.01546 -0.01530 0.00016 0.32998 D21 -1.76107 -0.00025 0.01384 -0.01611 -0.00226 -1.76333 D22 -2.39295 -0.00004 -0.00220 0.00134 -0.00087 -2.39382 D23 -0.43781 -0.00006 -0.00274 0.00204 -0.00069 -0.43850 D24 1.74863 0.00003 -0.00084 0.00140 0.00055 1.74918 D25 -2.59631 -0.00010 -0.01764 -0.00109 -0.01872 -2.61502 D26 1.71246 -0.00010 -0.01596 -0.00183 -0.01780 1.69466 D27 -0.44790 -0.00017 -0.01805 -0.00189 -0.01994 -0.46784 D28 -2.32098 0.00009 -0.00742 -0.00174 -0.00916 -2.33014 D29 -0.09258 0.00005 -0.00847 -0.00190 -0.01037 -0.10295 D30 1.94877 -0.00001 -0.00904 -0.00221 -0.01125 1.93752 D31 2.50213 0.00019 0.01201 0.00192 0.01393 2.51606 D32 0.38119 -0.00004 0.01031 0.00052 0.01085 0.39204 D33 -1.66952 0.00004 0.01187 0.00028 0.01215 -1.65736 D34 1.17737 -0.00007 -0.00251 0.00073 -0.00177 1.17560 D35 -0.96370 -0.00001 -0.00120 0.00129 0.00008 -0.96362 D36 -3.03840 -0.00002 -0.00175 0.00080 -0.00095 -3.03935 D37 -1.83772 -0.00008 -0.00275 -0.00357 -0.00630 -1.84403 D38 2.30438 -0.00002 -0.00144 -0.00301 -0.00445 2.29993 D39 0.22968 -0.00003 -0.00199 -0.00349 -0.00548 0.22420 D40 0.10073 -0.00003 -0.00073 -0.00333 -0.00406 0.09667 D41 -3.05631 -0.00004 -0.00223 -0.00224 -0.00447 -3.06078 D42 3.11441 -0.00000 -0.00043 0.00104 0.00062 3.11502 D43 -0.04263 -0.00002 -0.00192 0.00213 0.00021 -0.04242 D44 3.05639 0.00002 0.00139 0.00289 0.00428 3.06067 D45 -0.09289 0.00002 0.00131 0.00326 0.00457 -0.08832 D46 0.04310 0.00002 0.00116 -0.00143 -0.00027 0.04283 D47 -3.10618 0.00001 0.00108 -0.00106 0.00002 -3.10616 D48 -3.13317 -0.00001 -0.00024 -0.00011 -0.00035 -3.13352 D49 0.02378 0.00001 0.00125 -0.00119 0.00006 0.02385 D50 -0.00890 0.00001 0.00175 -0.00088 0.00087 -0.00803 D51 -3.13514 0.00003 0.00324 -0.00196 0.00128 -3.13385 D52 3.13806 0.00001 -0.00013 -0.00009 -0.00022 3.13784 D53 -0.00180 0.00001 0.00026 -0.00052 -0.00026 -0.00206 D54 0.01395 -0.00001 -0.00213 0.00068 -0.00146 0.01250 D55 -3.12591 -0.00002 -0.00175 0.00025 -0.00149 -3.12740 D56 1.19024 0.00004 0.01223 0.00185 0.01408 1.20431 D57 -3.03535 0.00008 0.01251 0.00218 0.01470 -3.02065 D58 -0.92079 0.00006 0.01004 0.00307 0.01311 -0.90768 D59 -2.98992 -0.00004 0.01085 0.00228 0.01311 -2.97680 D60 -0.93232 0.00001 0.01113 0.00260 0.01374 -0.91858 D61 1.18225 -0.00002 0.00866 0.00349 0.01215 1.19439 D62 -0.87688 0.00005 0.01167 0.00345 0.01512 -0.86177 D63 1.18071 0.00010 0.01195 0.00378 0.01574 1.19646 D64 -2.98791 0.00008 0.00948 0.00467 0.01415 -2.97376 D65 1.79838 0.00002 0.00348 0.00267 0.00615 1.80452 D66 -0.22867 -0.00004 0.00315 0.00256 0.00571 -0.22296 D67 -2.35338 -0.00003 0.00337 0.00280 0.00617 -2.34721 D68 -2.33021 0.00001 0.00292 0.00145 0.00437 -2.32584 D69 1.92593 -0.00004 0.00259 0.00134 0.00393 1.92987 D70 -0.19878 -0.00004 0.00281 0.00158 0.00439 -0.19438 D71 -0.27496 0.00007 0.00409 0.00264 0.00672 -0.26823 D72 -2.30200 0.00001 0.00376 0.00253 0.00628 -2.29572 D73 1.85647 0.00002 0.00398 0.00277 0.00675 1.86322 D74 -2.57551 -0.00010 -0.00756 -0.00029 -0.00785 -2.58336 D75 -0.50207 0.00004 -0.00772 0.00121 -0.00652 -0.50859 D76 1.55400 -0.00004 -0.00795 0.00076 -0.00720 1.54681 D77 1.61231 -0.00005 -0.00862 0.00040 -0.00823 1.60409 D78 -2.59744 0.00008 -0.00878 0.00189 -0.00689 -2.60433 D79 -0.54136 0.00000 -0.00901 0.00144 -0.00757 -0.54893 D80 -0.51297 -0.00003 -0.00632 -0.00006 -0.00638 -0.51935 D81 1.56047 0.00010 -0.00648 0.00143 -0.00504 1.55542 D82 -2.66664 0.00002 -0.00671 0.00098 -0.00572 -2.67237 D83 0.48094 -0.00005 0.00146 -0.00270 -0.00124 0.47970 D84 -1.56070 0.00000 0.00286 -0.00297 -0.00011 -1.56081 D85 2.65520 0.00004 0.00375 -0.00273 0.00102 2.65622 D86 2.47498 -0.00007 0.00107 -0.00187 -0.00079 2.47418 D87 0.43334 -0.00001 0.00247 -0.00213 0.00034 0.43368 D88 -1.63395 0.00003 0.00335 -0.00189 0.00146 -1.63248 D89 -1.69025 -0.00012 -0.00048 -0.00217 -0.00264 -1.69290 D90 2.55129 -0.00006 0.00091 -0.00243 -0.00151 2.54978 D91 0.48401 -0.00002 0.00180 -0.00219 -0.00039 0.48362 D92 3.14155 -0.00001 -0.00075 0.00090 0.00014 -3.14149 D93 -0.00683 -0.00002 -0.00109 0.00054 -0.00055 -0.00738 D94 -0.00192 -0.00001 -0.00117 0.00136 0.00018 -0.00173 D95 3.13289 -0.00002 -0.00151 0.00100 -0.00051 3.13238 D96 -0.01869 -0.00001 0.00052 -0.00047 0.00005 -0.01864 D97 3.12991 0.00000 0.00087 -0.00010 0.00077 3.13068 D98 3.13114 0.00000 0.00061 -0.00086 -0.00025 3.13089 D99 -0.00345 0.00001 0.00096 -0.00050 0.00046 -0.00298 Item Value Threshold Converged? Maximum Force 0.001733 0.002500 YES RMS Force 0.000249 0.001667 YES Maximum Displacement 0.122926 0.010000 NO RMS Displacement 0.025568 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.903973 0.000000 3 O 1.671461 1.623051 0.000000 4 O 1.592754 4.018501 2.492898 0.000000 5 O 1.592322 3.166704 2.555349 2.491319 0.000000 6 O 3.707622 1.593184 2.564824 4.945940 4.318282 7 O 4.093155 1.603936 2.519126 4.785653 4.341489 8 O 6.790682 8.558984 7.010282 5.449073 7.939640 9 O 5.363219 7.430461 5.881151 4.408288 6.722459 10 O 4.499498 6.558117 5.002511 2.918046 5.225242 11 O 1.475296 3.595748 2.613688 2.615197 2.651656 12 O 3.194629 1.482558 2.586899 4.460416 2.728061 13 O 6.173626 8.824193 7.266097 4.806692 6.678656 14 O 9.544774 11.811303 10.449278 8.131533 9.464168 15 N 6.657881 8.830409 7.305634 5.079719 7.146561 16 N 7.696450 10.153736 8.685542 6.260827 7.860675 17 C 2.645496 5.279771 3.704364 1.448619 3.656027 18 C 5.873232 7.898509 6.338295 4.306813 6.629483 19 C 3.813237 6.016143 4.395594 2.418769 4.891282 20 C 6.216981 8.352329 6.744222 4.790094 7.226720 21 C 5.044326 7.361672 5.744656 3.795090 6.176925 22 C 6.690953 9.159509 7.627779 5.208468 7.078090 23 C 8.599665 10.850483 9.442283 7.127990 8.653514 24 C 7.581874 9.516012 8.077306 6.001898 7.920791 25 C 8.481007 10.473777 9.082284 6.940783 8.628552 26 H 2.154599 2.651219 2.596134 3.314174 0.990678 27 H 3.753561 2.173834 2.585789 4.822167 4.683586 28 H 4.283117 2.165376 2.853470 4.786975 4.279346 29 H 6.614685 8.346624 6.815998 5.424654 7.896723 30 H 5.970180 8.154432 6.626012 5.103957 7.308671 31 H 7.961120 10.548231 9.097524 6.628483 8.056245 32 H 2.682292 5.310562 3.800086 2.088227 3.921611 33 H 3.204379 5.989515 4.490020 2.067010 3.819329 34 H 6.419952 8.121027 6.626271 4.875593 7.184699 35 H 3.799177 5.553238 3.973085 2.608003 5.048548 36 H 7.064447 9.344262 7.726240 5.646315 8.009677 37 H 5.202051 7.779009 6.176492 4.029028 6.202781 38 H 7.726416 9.391460 7.998137 6.154788 8.134770 39 H 9.292000 11.114056 9.786786 7.764930 9.369758 6 7 8 9 10 6 O 0.000000 7 O 2.492004 0.000000 8 O 9.022671 8.677157 0.000000 9 O 7.616262 7.974008 2.636848 0.000000 10 O 7.461018 6.839159 3.199838 3.552900 0.000000 11 O 3.806891 4.974752 7.100506 5.180496 5.262638 12 O 2.590532 2.633993 9.523380 8.335860 7.172890 13 O 9.643067 9.448655 4.336815 4.281463 3.034573 14 O 13.002700 12.120033 7.490675 8.544847 6.079810 15 N 9.798298 9.063939 3.585456 4.789793 2.354270 16 N 11.199191 10.598143 5.637818 6.339419 4.191972 17 C 5.966297 6.080653 4.563957 3.250023 2.409227 18 C 8.735008 8.085173 2.384220 3.622637 1.416141 19 C 6.669831 6.492677 3.097327 2.416303 1.429795 20 C 8.940959 8.660651 1.415152 2.466420 2.395236 21 C 7.834058 7.899401 2.426105 1.428253 2.373074 22 C 10.107192 9.612428 4.388897 4.978711 2.982941 23 C 11.997766 11.132597 6.302856 7.410244 4.913474 24 C 10.594559 9.568775 4.416368 6.022852 3.313264 25 C 11.633224 10.559708 5.679134 7.189781 4.461803 26 H 3.821320 3.894244 8.729129 7.490564 6.085173 27 H 0.971812 2.842075 8.395434 6.960495 7.136716 28 H 3.369768 0.972527 8.728833 8.242101 6.677921 29 H 8.646779 8.539277 0.976860 1.981213 3.631549 30 H 8.259106 8.798209 3.194823 0.969209 4.297957 31 H 11.566912 11.118019 6.333720 6.728843 4.868832 32 H 5.720626 6.273216 4.897126 2.996591 3.348869 33 H 6.781945 6.850598 4.989398 3.831180 2.584558 34 H 8.968386 8.093098 2.332547 4.181775 2.067551 35 H 6.090627 5.871722 3.059192 2.453448 2.079725 36 H 9.928718 9.712756 2.079750 3.060995 3.238068 37 H 8.270353 8.480007 3.317967 2.091540 2.875295 38 H 10.457132 9.271865 4.231740 6.139412 3.436018 39 H 12.326455 11.079911 6.433476 8.130500 5.316453 11 12 13 14 15 11 O 0.000000 12 O 3.904341 0.000000 13 O 6.501758 9.158005 0.000000 14 O 10.304385 11.892977 4.569335 0.000000 15 N 7.358132 9.317497 2.307521 4.061795 0.000000 16 N 8.302712 10.353160 2.283911 2.286934 2.334888 17 C 3.009555 5.773902 3.693072 7.581560 4.370049 18 C 6.520094 8.571878 2.799326 5.527756 1.469151 19 C 4.257253 6.743887 3.395628 7.212721 3.476772 20 C 6.533691 9.134387 2.926000 6.423596 2.564429 21 C 5.144616 8.107307 2.948334 7.165825 3.460814 22 C 7.238574 9.495509 1.223152 3.591638 1.399919 23 C 9.361819 11.036439 3.619004 1.218587 2.846292 24 C 8.440553 9.975440 3.548981 3.576323 1.383282 25 C 9.361688 10.792427 4.070074 2.395753 2.408801 26 H 3.047101 1.856060 7.663962 10.364009 8.060893 27 H 3.718480 3.397213 9.354646 12.889401 9.489781 28 H 5.377460 2.808295 9.317434 11.655345 8.793195 29 H 6.747933 9.372298 4.744707 8.286891 4.369069 30 H 5.604070 9.005423 4.408367 8.778645 5.246688 31 H 8.456972 10.653407 2.470512 2.482531 3.241140 32 H 2.476297 5.852723 4.272054 8.450059 5.230394 33 H 3.566108 6.261902 3.011609 6.817615 4.057326 34 H 7.166728 8.890176 3.843312 5.920558 2.052461 35 H 4.253947 6.485507 4.449984 8.107521 4.227943 36 H 7.297658 10.062274 2.688757 6.031468 2.638294 37 H 5.174634 8.366430 2.327811 6.831966 3.577546 38 H 8.653675 9.958736 4.385158 4.508279 2.081699 39 H 10.253528 11.423204 5.151614 2.704193 3.389638 16 17 18 19 20 16 N 0.000000 17 C 5.495836 0.000000 18 C 3.694187 3.582978 0.000000 19 C 5.127780 1.513716 2.346071 0.000000 20 C 4.403211 3.728737 1.545868 2.411646 0.000000 21 C 4.958492 2.534549 2.433103 1.537230 1.548052 22 C 1.379148 4.321455 2.475541 3.809294 3.092383 23 C 1.414088 6.546019 4.312021 6.065705 5.249151 24 C 2.675226 5.521621 2.466612 4.615215 3.696293 25 C 2.385614 6.487192 3.730805 5.763481 4.869697 26 H 8.817802 4.544696 7.499311 5.729110 8.099707 27 H 11.007960 5.686184 8.334442 6.244307 8.414648 28 H 10.274228 6.154772 7.919609 6.533670 8.657836 29 H 6.318893 4.488081 3.106036 3.124652 1.920747 30 H 6.545037 3.831830 4.247762 3.204597 2.928445 31 H 1.014240 5.801787 4.493548 5.638001 5.023401 32 H 6.285650 1.093797 4.369962 2.147456 4.165526 33 H 4.745468 1.093543 3.636728 2.146904 3.901679 34 H 4.386241 4.367986 1.094409 3.024003 2.143999 35 H 6.097287 2.150275 2.898749 1.099050 2.881216 36 H 4.042990 4.472565 2.204560 3.336581 1.096722 37 H 4.554051 2.614255 2.955704 2.180488 2.179005 38 H 3.756977 5.809829 2.578498 4.745980 3.846123 39 H 3.376507 7.425288 4.591318 6.670206 5.771169 21 22 23 24 25 21 C 0.000000 22 C 3.589095 0.000000 23 C 6.032699 2.518673 0.000000 24 C 4.754698 2.418726 2.429726 0.000000 25 C 5.867035 2.847007 1.454980 1.349337 0.000000 26 H 7.042674 8.044875 9.567116 8.785825 9.498148 27 H 7.313696 9.845058 11.836835 10.328333 11.434045 28 H 8.008925 9.373720 10.708130 9.182926 10.105454 29 H 2.315309 5.012580 7.104810 5.312869 6.570638 30 H 1.962962 5.239368 7.696748 6.528063 7.614331 31 H 5.381921 2.028779 2.072021 3.689357 3.306037 32 H 2.720733 5.086361 7.429626 6.457892 7.437539 33 H 2.846983 3.705788 5.865885 5.225849 6.016172 34 H 3.232629 3.338362 4.712785 2.462814 3.811809 35 H 2.157438 4.777855 6.932280 5.220594 6.458780 36 H 2.215138 2.870113 4.930381 3.744778 4.730417 37 H 1.090399 3.269680 5.787019 4.953905 5.888988 38 H 5.003477 3.359666 3.432003 1.084480 2.131130 39 H 6.841501 3.928546 2.187238 2.125522 1.081598 26 27 28 29 30 26 H 0.000000 27 H 4.367054 0.000000 28 H 3.865139 3.757222 0.000000 29 H 8.652172 7.955534 8.699398 0.000000 30 H 8.092242 7.598825 9.097896 2.519776 0.000000 31 H 9.022670 11.404531 10.818836 6.929404 6.821548 32 H 4.723960 5.365438 6.505240 4.606911 3.427584 33 H 4.788397 6.596850 6.832222 5.037633 4.252432 34 H 7.987335 8.541499 7.887725 3.186217 4.884109 35 H 5.761060 5.570353 5.991603 2.931847 3.387516 36 H 8.921366 9.408674 9.698183 2.560989 3.205232 37 H 7.119030 7.816415 8.577917 3.244980 2.183733 38 H 8.940055 10.159501 8.871631 5.166131 6.743708 39 H 10.196292 12.149038 10.561057 7.363739 8.589830 31 32 33 34 35 31 H 0.000000 32 H 6.497681 0.000000 33 H 4.928041 1.792545 0.000000 34 H 5.284076 5.157554 4.565976 0.000000 35 H 6.672367 2.537176 3.052106 3.235653 0.000000 36 H 4.575059 4.850394 4.438800 2.819115 3.928078 37 H 4.788572 2.707644 2.548132 3.930235 3.035095 38 H 4.770600 6.749850 5.702797 2.101501 5.136052 39 H 4.219515 8.405988 6.993273 4.472869 7.282588 36 37 38 39 36 H 0.000000 37 H 2.396038 0.000000 38 H 4.076093 5.415793 0.000000 39 H 5.656325 6.929168 2.487745 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.785504 -0.380388 -0.973752 2 15 0 -5.151064 -0.619121 0.693638 3 8 0 -3.637446 -0.093254 0.435337 4 8 0 -1.299662 -0.295171 -0.406409 5 8 0 -2.989428 -1.942619 -1.204703 6 8 0 -6.101657 0.613368 0.353667 7 8 0 -5.231193 -0.685364 2.294200 8 8 0 2.482807 3.186180 1.400665 9 8 0 0.857848 3.541634 -0.645337 10 8 0 1.344728 0.282808 0.683609 11 8 0 -3.146097 0.567392 -2.045285 12 8 0 -5.459984 -1.863697 -0.050390 13 8 0 3.329548 0.181304 -1.609603 14 8 0 6.377780 -2.973423 -0.331009 15 7 0 3.664880 -0.115451 0.654054 16 7 0 4.845651 -1.379050 -0.914639 17 6 0 -0.304476 0.534279 -1.054570 18 6 0 2.605504 0.836754 1.013825 19 6 0 0.529488 1.235341 -0.003688 20 6 0 2.690187 2.239398 0.369524 21 6 0 1.495158 2.263833 -0.614231 22 6 0 3.899676 -0.399461 -0.696495 23 6 0 5.572806 -2.134568 0.034087 24 6 0 4.314728 -0.824698 1.648103 25 6 0 5.233630 -1.782273 1.404420 26 1 0 -3.932571 -2.202718 -1.048905 27 1 0 -5.688865 1.479128 0.510132 28 1 0 -4.790195 -1.476133 2.649183 29 1 0 1.885564 3.858197 1.018632 30 1 0 1.205895 4.038802 -1.401017 31 1 0 5.029853 -1.588994 -1.889665 32 1 0 -0.799561 1.274210 -1.690011 33 1 0 0.332989 -0.114934 -1.661199 34 1 0 2.688449 0.969509 2.096981 35 1 0 -0.128711 1.750299 0.710107 36 1 0 3.652348 2.403423 -0.130617 37 1 0 1.820203 1.953473 -1.607706 38 1 0 4.032505 -0.545680 2.657358 39 1 0 5.728728 -2.309328 2.208750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3435161 0.0772132 0.0713533 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2760.9431874708 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45157504 A.U. after 11 cycles Convg = 0.6228D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000643570 RMS 0.000101938 Step number 40 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.43D+00 RLast= 1.20D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00067 0.00194 0.00268 0.00299 0.00339 Eigenvalues --- 0.00534 0.01121 0.01215 0.01538 0.02047 Eigenvalues --- 0.02456 0.02598 0.02616 0.02667 0.02789 Eigenvalues --- 0.02806 0.02901 0.03260 0.03472 0.03628 Eigenvalues --- 0.04198 0.04566 0.04689 0.05226 0.05363 Eigenvalues --- 0.05401 0.05450 0.05716 0.05787 0.05972 Eigenvalues --- 0.06182 0.06579 0.06704 0.07607 0.07919 Eigenvalues --- 0.08673 0.10675 0.11732 0.13312 0.13936 Eigenvalues --- 0.14626 0.14892 0.14974 0.15482 0.15695 Eigenvalues --- 0.15899 0.15985 0.16005 0.16030 0.16182 Eigenvalues --- 0.16313 0.16646 0.17210 0.17931 0.18431 Eigenvalues --- 0.19475 0.19819 0.20797 0.21336 0.21860 Eigenvalues --- 0.22090 0.22209 0.22450 0.23288 0.23635 Eigenvalues --- 0.24174 0.24613 0.25026 0.25559 0.26153 Eigenvalues --- 0.27917 0.28204 0.30452 0.33643 0.33822 Eigenvalues --- 0.34198 0.34298 0.34353 0.34710 0.36457 Eigenvalues --- 0.37473 0.38624 0.41534 0.43914 0.45071 Eigenvalues --- 0.48541 0.49241 0.49949 0.51063 0.51674 Eigenvalues --- 0.52146 0.52830 0.54578 0.56966 0.60875 Eigenvalues --- 0.61069 0.62780 0.65597 0.71642 0.76858 Eigenvalues --- 0.77254 0.78684 0.82898 0.92167 0.93317 Eigenvalues --- 0.94229 0.95219 0.99028 0.99966 1.03058 Eigenvalues --- 1.298371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24449 0.12776 -0.37226 Cosine: 0.995 > 0.500 Length: 1.096 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.14043582 RMS(Int)= 0.00439047 Iteration 2 RMS(Cart)= 0.01388816 RMS(Int)= 0.00004403 Iteration 3 RMS(Cart)= 0.00007914 RMS(Int)= 0.00000556 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15860 0.00016 0.00387 0.00371 0.00758 3.16619 R2 3.00987 -0.00025 -0.00051 -0.00222 -0.00273 3.00714 R3 3.00905 -0.00029 -0.00269 -0.00053 -0.00322 3.00584 R4 2.78790 0.00014 0.00027 0.00042 0.00069 2.78860 R5 3.06712 -0.00018 -0.00199 -0.00121 -0.00320 3.06392 R6 3.01068 0.00019 0.00050 0.00238 0.00288 3.01357 R7 3.03100 0.00005 -0.00040 0.00161 0.00121 3.03221 R8 2.80163 0.00019 0.00046 -0.00053 -0.00007 2.80156 R9 2.73749 0.00026 -0.00022 0.00117 0.00095 2.73844 R10 1.87211 0.00001 0.00079 -0.00216 -0.00136 1.87075 R11 1.83646 0.00010 -0.00012 -0.00013 -0.00024 1.83622 R12 1.83781 0.00005 -0.00000 -0.00005 -0.00005 1.83776 R13 2.67425 0.00029 -0.00035 -0.00046 -0.00082 2.67343 R14 1.84600 0.00011 -0.00006 0.00024 0.00018 1.84617 R15 2.69901 -0.00016 0.00011 -0.00010 0.00001 2.69902 R16 1.83154 0.00001 0.00001 0.00001 0.00002 1.83156 R17 2.67612 -0.00004 0.00025 0.00008 0.00033 2.67645 R18 2.70192 0.00006 -0.00056 -0.00129 -0.00186 2.70006 R19 2.31142 0.00002 -0.00013 -0.00002 -0.00015 2.31127 R20 2.30280 -0.00001 -0.00001 -0.00004 -0.00005 2.30274 R21 2.77629 0.00006 -0.00060 -0.00040 -0.00100 2.77530 R22 2.64546 0.00010 0.00024 0.00056 0.00080 2.64626 R23 2.61402 -0.00005 0.00007 0.00003 0.00010 2.61413 R24 2.60621 0.00000 -0.00004 -0.00034 -0.00038 2.60583 R25 2.67224 0.00006 -0.00007 0.00023 0.00016 2.67240 R26 1.91664 0.00002 -0.00002 0.00005 0.00003 1.91666 R27 2.86051 0.00008 0.00025 0.00155 0.00181 2.86231 R28 2.06698 -0.00003 -0.00007 -0.00039 -0.00045 2.06652 R29 2.06650 -0.00001 -0.00010 -0.00056 -0.00066 2.06584 R30 2.92127 -0.00001 0.00029 0.00051 0.00080 2.92207 R31 2.06813 -0.00000 0.00004 -0.00015 -0.00011 2.06803 R32 2.90494 -0.00002 -0.00016 0.00055 0.00039 2.90533 R33 2.07690 -0.00002 0.00017 0.00036 0.00054 2.07744 R34 2.92539 -0.00010 0.00004 0.00045 0.00050 2.92589 R35 2.07250 0.00002 0.00011 0.00045 0.00056 2.07307 R36 2.06055 0.00007 -0.00011 -0.00015 -0.00026 2.06029 R37 2.74951 0.00006 -0.00007 -0.00028 -0.00035 2.74917 R38 2.54988 0.00001 -0.00002 0.00004 0.00002 2.54989 R39 2.04937 0.00002 -0.00003 0.00005 0.00001 2.04938 R40 2.04392 0.00001 -0.00001 0.00009 0.00008 2.04400 A1 1.73757 0.00041 0.00078 0.00820 0.00898 1.74656 A2 1.79829 -0.00035 -0.00027 -0.00312 -0.00337 1.79492 A3 1.95774 -0.00007 -0.00319 -0.00669 -0.00988 1.94787 A4 1.79633 -0.00007 -0.00073 -0.00707 -0.00779 1.78854 A5 2.04020 -0.00007 0.00014 0.00446 0.00461 2.04481 A6 2.08707 0.00017 0.00299 0.00427 0.00725 2.09432 A7 1.84609 -0.00019 0.00638 0.00323 0.00961 1.85570 A8 1.79136 0.00023 -0.00246 -0.00135 -0.00381 1.78755 A9 1.96757 -0.00001 -0.00186 -0.00259 -0.00446 1.96311 A10 1.78757 -0.00005 -0.00096 0.00051 -0.00044 1.78714 A11 2.00204 0.00021 -0.00182 0.00075 -0.00107 2.00098 A12 2.04398 -0.00019 0.00129 -0.00017 0.00110 2.04508 A13 2.15776 -0.00064 -0.00459 -0.02584 -0.03043 2.12733 A14 2.10846 0.00000 0.00217 0.00374 0.00591 2.11437 A15 1.93553 0.00011 -0.00069 -0.00405 -0.00474 1.93079 A16 1.98382 -0.00003 -0.00003 0.00012 0.00009 1.98391 A17 1.95538 -0.00005 0.00079 -0.00173 -0.00093 1.95444 A18 1.83888 0.00018 0.00009 0.00237 0.00246 1.84134 A19 1.89196 0.00001 0.00002 0.00043 0.00045 1.89241 A20 1.93812 -0.00006 -0.00022 0.00106 0.00084 1.93895 A21 2.08137 -0.00005 -0.00009 -0.00009 -0.00019 2.08118 A22 2.08874 0.00002 0.00028 0.00050 0.00078 2.08951 A23 2.10652 0.00003 -0.00001 -0.00009 -0.00011 2.10641 A24 2.24732 -0.00000 0.00007 0.00018 0.00025 2.24756 A25 2.00827 0.00000 -0.00005 0.00003 -0.00001 2.00826 A26 2.02749 0.00000 -0.00003 -0.00021 -0.00024 2.02726 A27 1.91033 0.00018 0.00114 0.00171 0.00285 1.91318 A28 1.91381 -0.00009 0.00047 0.00020 0.00066 1.91447 A29 1.88467 -0.00008 -0.00180 -0.00443 -0.00623 1.87844 A30 1.91706 0.00003 0.00048 0.00270 0.00317 1.92023 A31 1.91656 -0.00004 -0.00043 -0.00127 -0.00170 1.91486 A32 1.92111 -0.00000 0.00011 0.00099 0.00110 1.92221 A33 1.90852 -0.00002 -0.00034 0.00065 0.00031 1.90883 A34 1.88232 0.00006 -0.00036 -0.00026 -0.00063 1.88169 A35 1.92379 -0.00000 0.00030 -0.00075 -0.00045 1.92334 A36 2.03367 -0.00005 0.00011 -0.00014 -0.00003 2.03363 A37 1.84039 0.00001 0.00039 0.00029 0.00068 1.84106 A38 1.87369 -0.00001 -0.00004 0.00014 0.00011 1.87380 A39 1.91698 -0.00001 -0.00041 -0.00170 -0.00211 1.91487 A40 1.85299 -0.00002 -0.00017 0.00068 0.00051 1.85350 A41 1.91923 -0.00001 0.00069 0.00072 0.00141 1.92063 A42 1.96084 -0.00002 0.00045 0.00218 0.00263 1.96347 A43 1.91553 0.00003 0.00008 -0.00039 -0.00031 1.91522 A44 1.89724 0.00002 -0.00063 -0.00145 -0.00208 1.89515 A45 1.87060 0.00001 -0.00024 -0.00046 -0.00070 1.86990 A46 1.91703 0.00005 0.00007 0.00117 0.00124 1.91827 A47 1.93991 -0.00001 0.00006 0.00064 0.00070 1.94061 A48 1.80996 -0.00004 0.00003 -0.00022 -0.00020 1.80977 A49 1.95393 0.00002 -0.00015 -0.00094 -0.00108 1.95285 A50 1.96609 -0.00002 0.00020 -0.00024 -0.00004 1.96606 A51 1.90384 -0.00001 -0.00012 -0.00091 -0.00102 1.90281 A52 1.95241 -0.00006 0.00058 0.00050 0.00107 1.95349 A53 1.94746 0.00002 0.00004 -0.00020 -0.00017 1.94729 A54 1.79464 0.00005 -0.00048 0.00013 -0.00035 1.79429 A55 1.93767 -0.00000 -0.00011 0.00085 0.00073 1.93840 A56 1.92238 -0.00000 0.00007 -0.00033 -0.00026 1.92212 A57 2.14801 0.00001 0.00003 0.00008 0.00010 2.14811 A58 2.13991 0.00002 0.00005 0.00004 0.00010 2.14001 A59 1.99516 -0.00002 -0.00008 -0.00014 -0.00022 1.99493 A60 2.10188 -0.00001 -0.00002 -0.00024 -0.00025 2.10162 A61 2.21786 0.00001 0.00000 0.00033 0.00033 2.21819 A62 1.96345 -0.00000 0.00002 -0.00009 -0.00008 1.96337 A63 2.15797 0.00001 -0.00004 -0.00005 -0.00008 2.15789 A64 1.99830 0.00000 -0.00004 -0.00020 -0.00024 1.99806 A65 2.12689 -0.00001 0.00008 0.00025 0.00032 2.12722 A66 2.09517 -0.00000 0.00005 0.00015 0.00020 2.09537 A67 2.06654 -0.00000 -0.00003 -0.00003 -0.00006 2.06648 A68 2.12145 0.00000 -0.00002 -0.00012 -0.00014 2.12131 D1 -2.68978 0.00002 -0.04817 -0.07463 -0.12281 -2.81260 D2 -0.84378 -0.00002 -0.04878 -0.08047 -0.12928 -0.97306 D3 1.42345 -0.00011 -0.04727 -0.08167 -0.12890 1.29455 D4 -2.26823 0.00010 0.03968 0.08604 0.12570 -2.14253 D5 2.16736 0.00037 0.03991 0.08868 0.12860 2.29597 D6 -0.15704 0.00025 0.03637 0.08574 0.12213 -0.03491 D7 0.77038 -0.00031 -0.01753 0.03971 0.02215 0.79253 D8 2.57113 -0.00000 -0.01699 0.04549 0.02850 2.59963 D9 -1.41523 -0.00003 -0.01509 0.04841 0.03334 -1.38189 D10 -1.70419 0.00004 0.08041 0.07850 0.15890 -1.54529 D11 2.71148 0.00008 0.08027 0.07741 0.15770 2.86919 D12 0.49679 0.00016 0.08151 0.08010 0.16158 0.65837 D13 -0.51234 0.00002 0.00958 0.00532 0.01491 -0.49743 D14 1.35791 0.00019 0.00860 0.00507 0.01367 1.37158 D15 -2.69208 0.00004 0.00835 0.00571 0.01406 -2.67802 D16 -1.36659 -0.00019 0.02246 -0.00393 0.01853 -1.34806 D17 3.00459 -0.00004 0.01670 -0.00713 0.00957 3.01416 D18 0.79825 -0.00015 0.01899 -0.00840 0.01059 0.80884 D19 2.43403 -0.00008 -0.03462 -0.07853 -0.11315 2.32088 D20 0.32998 -0.00017 -0.03622 -0.08304 -0.11925 0.21073 D21 -1.76333 -0.00007 -0.03555 -0.08169 -0.11724 -1.88058 D22 -2.39382 0.00006 -0.00120 0.00568 0.00448 -2.38934 D23 -0.43850 0.00004 -0.00125 0.00574 0.00449 -0.43402 D24 1.74918 0.00004 -0.00090 0.00675 0.00585 1.75503 D25 -2.61502 -0.00003 -0.00301 -0.01963 -0.02265 -2.63767 D26 1.69466 -0.00005 -0.00268 -0.01953 -0.02221 1.67245 D27 -0.46784 -0.00002 -0.00322 -0.01933 -0.02254 -0.49039 D28 -2.33014 0.00005 -0.00230 0.00535 0.00305 -2.32709 D29 -0.10295 0.00002 -0.00265 0.00543 0.00279 -0.10017 D30 1.93752 0.00005 -0.00274 0.00504 0.00231 1.93982 D31 2.51606 -0.00005 0.00341 -0.00314 0.00027 2.51633 D32 0.39204 -0.00002 0.00320 -0.00521 -0.00202 0.39002 D33 -1.65736 -0.00003 0.00368 -0.00425 -0.00057 -1.65793 D34 1.17560 -0.00001 0.00002 -0.00178 -0.00177 1.17384 D35 -0.96362 -0.00005 0.00070 -0.00186 -0.00116 -0.96478 D36 -3.03935 -0.00002 0.00040 -0.00217 -0.00176 -3.04112 D37 -1.84403 -0.00001 -0.00151 -0.00481 -0.00632 -1.85035 D38 2.29993 -0.00004 -0.00083 -0.00489 -0.00571 2.29422 D39 0.22420 -0.00001 -0.00112 -0.00519 -0.00632 0.21788 D40 0.09667 0.00001 -0.00166 -0.00326 -0.00492 0.09174 D41 -3.06078 0.00001 -0.00179 -0.00449 -0.00628 -3.06705 D42 3.11502 -0.00000 -0.00010 -0.00016 -0.00026 3.11477 D43 -0.04242 0.00000 -0.00023 -0.00139 -0.00161 -0.04403 D44 3.06067 -0.00001 0.00147 0.00363 0.00510 3.06577 D45 -0.08832 -0.00001 0.00173 0.00389 0.00562 -0.08270 D46 0.04283 0.00001 -0.00008 0.00056 0.00048 0.04332 D47 -3.10616 0.00000 0.00019 0.00082 0.00100 -3.10516 D48 -3.13352 -0.00001 0.00037 0.00037 0.00074 -3.13277 D49 0.02385 -0.00002 0.00050 0.00159 0.00209 0.02593 D50 -0.00803 0.00000 -0.00011 0.00054 0.00043 -0.00760 D51 -3.13385 -0.00000 0.00001 0.00176 0.00178 -3.13208 D52 3.13784 0.00002 -0.00062 -0.00040 -0.00103 3.13681 D53 -0.00206 0.00001 -0.00041 -0.00080 -0.00121 -0.00327 D54 0.01250 0.00000 -0.00014 -0.00058 -0.00072 0.01178 D55 -3.12740 0.00000 0.00007 -0.00097 -0.00090 -3.12830 D56 1.20431 -0.00000 0.00223 0.00486 0.00709 1.21140 D57 -3.02065 -0.00004 0.00203 0.00596 0.00799 -3.01266 D58 -0.90768 -0.00001 0.00159 0.00530 0.00688 -0.90079 D59 -2.97680 0.00002 0.00382 0.00786 0.01169 -2.96512 D60 -0.91858 -0.00002 0.00363 0.00896 0.01258 -0.90600 D61 1.19439 0.00001 0.00318 0.00830 0.01148 1.20587 D62 -0.86177 0.00001 0.00399 0.00999 0.01399 -0.84778 D63 1.19646 -0.00002 0.00380 0.01109 0.01489 1.21134 D64 -2.97376 0.00001 0.00335 0.01043 0.01378 -2.95998 D65 1.80452 0.00001 0.00105 -0.00236 -0.00132 1.80320 D66 -0.22296 -0.00002 0.00105 -0.00339 -0.00233 -0.22530 D67 -2.34721 0.00002 0.00087 -0.00246 -0.00159 -2.34880 D68 -2.32584 0.00001 0.00037 -0.00181 -0.00144 -2.32727 D69 1.92987 -0.00003 0.00038 -0.00283 -0.00245 1.92741 D70 -0.19438 0.00001 0.00020 -0.00190 -0.00171 -0.19609 D71 -0.26823 -0.00001 0.00091 -0.00142 -0.00051 -0.26875 D72 -2.29572 -0.00005 0.00091 -0.00244 -0.00153 -2.29724 D73 1.86322 -0.00001 0.00073 -0.00152 -0.00078 1.86244 D74 -2.58336 0.00002 -0.00267 0.00262 -0.00005 -2.58341 D75 -0.50859 -0.00003 -0.00231 0.00285 0.00054 -0.50804 D76 1.54681 -0.00000 -0.00255 0.00294 0.00038 1.54719 D77 1.60409 0.00005 -0.00232 0.00302 0.00070 1.60478 D78 -2.60433 0.00001 -0.00196 0.00325 0.00129 -2.60304 D79 -0.54893 0.00003 -0.00220 0.00333 0.00113 -0.54780 D80 -0.51935 0.00001 -0.00228 0.00309 0.00082 -0.51854 D81 1.55542 -0.00003 -0.00192 0.00333 0.00141 1.55683 D82 -2.67237 -0.00001 -0.00216 0.00341 0.00124 -2.67112 D83 0.47970 0.00001 0.00078 -0.00044 0.00034 0.48004 D84 -1.56081 0.00002 0.00093 0.00032 0.00125 -1.55956 D85 2.65622 -0.00000 0.00130 -0.00059 0.00071 2.65693 D86 2.47418 0.00002 0.00056 -0.00058 -0.00002 2.47416 D87 0.43368 0.00003 0.00071 0.00018 0.00088 0.43456 D88 -1.63248 0.00001 0.00107 -0.00072 0.00035 -1.63214 D89 -1.69290 0.00001 0.00051 -0.00199 -0.00148 -1.69438 D90 2.54978 0.00001 0.00066 -0.00123 -0.00057 2.54921 D91 0.48362 -0.00001 0.00102 -0.00213 -0.00111 0.48251 D92 -3.14149 -0.00001 0.00029 -0.00064 -0.00036 3.14133 D93 -0.00738 -0.00001 0.00006 -0.00101 -0.00095 -0.00833 D94 -0.00173 -0.00000 0.00006 -0.00022 -0.00016 -0.00190 D95 3.13238 -0.00001 -0.00017 -0.00059 -0.00076 3.13162 D96 -0.01864 -0.00000 0.00016 0.00030 0.00046 -0.01817 D97 3.13068 0.00000 0.00040 0.00068 0.00108 3.13175 D98 3.13089 -0.00000 -0.00012 0.00003 -0.00009 3.13080 D99 -0.00298 0.00000 0.00012 0.00041 0.00053 -0.00246 Item Value Threshold Converged? Maximum Force 0.000644 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.677543 0.010000 NO RMS Displacement 0.140541 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882019 0.000000 3 O 1.675473 1.621359 0.000000 4 O 1.591309 4.041028 2.504371 0.000000 5 O 1.590620 3.197377 2.553799 2.481115 0.000000 6 O 3.603454 1.594710 2.573971 4.884750 4.274143 7 O 4.111540 1.604578 2.514457 4.880678 4.433521 8 O 6.728590 8.327816 6.818382 5.451578 7.922684 9 O 5.299314 7.166968 5.696971 4.407867 6.708617 10 O 4.486767 6.510945 4.919513 2.923531 5.260330 11 O 1.475662 3.493521 2.608731 2.617938 2.656042 12 O 3.203469 1.482524 2.581605 4.496310 2.784328 13 O 6.205067 8.817793 7.225874 4.804438 6.818257 14 O 9.615765 11.952981 10.478264 8.144701 9.654886 15 N 6.669576 8.820961 7.242457 5.085144 7.238573 16 N 7.752585 10.232460 8.685393 6.268943 8.033471 17 C 2.649065 5.231609 3.662028 1.449121 3.702893 18 C 5.856157 7.817944 6.231169 4.312482 6.671575 19 C 3.777827 5.891788 4.276609 2.422397 4.899539 20 C 6.184874 8.193110 6.599765 4.794792 7.259355 21 C 5.013190 7.194053 5.609208 3.798943 6.209685 22 C 6.725386 9.181519 7.594441 5.212003 7.216112 23 C 8.657328 10.956688 9.449932 7.139901 8.821469 24 C 7.599007 9.541497 8.027935 6.012170 8.012137 25 C 8.519076 10.552233 9.065374 6.953446 8.755247 26 H 2.149295 2.690943 2.597287 3.309318 0.989956 27 H 3.622853 2.175186 2.595248 4.728975 4.614427 28 H 4.342139 2.165318 2.838910 4.931177 4.417192 29 H 6.538819 8.066148 6.601885 5.424375 7.861897 30 H 5.932324 7.904783 6.465985 5.115743 7.330497 31 H 8.030421 10.644701 9.114714 6.636195 8.255133 32 H 2.673077 5.209569 3.747009 2.088955 3.949826 33 H 3.253011 6.012225 4.494474 2.062632 3.939427 34 H 6.386669 8.018850 6.497720 4.880684 7.194148 35 H 3.722121 5.351075 3.794393 2.609202 4.991540 36 H 7.046181 9.199709 7.595156 5.651859 8.070942 37 H 5.200846 7.658647 6.081745 4.034813 6.283681 38 H 7.725990 9.389781 7.926704 6.164906 8.189598 39 H 9.329888 11.208564 9.774495 7.779132 9.490099 6 7 8 9 10 6 O 0.000000 7 O 2.493255 0.000000 8 O 8.684945 8.421713 0.000000 9 O 7.202765 7.676302 2.639965 0.000000 10 O 7.317944 6.848815 3.198195 3.551935 0.000000 11 O 3.572900 4.887175 7.050536 5.123737 5.253933 12 O 2.590923 2.635405 9.372320 8.172672 7.180329 13 O 9.469076 9.492780 4.338963 4.278999 3.030682 14 O 12.996335 12.369294 7.486913 8.541502 6.084147 15 N 9.666214 9.118698 3.584943 4.789234 2.354237 16 N 11.121013 10.759175 5.635716 6.336198 4.193820 17 C 5.792923 6.075359 4.565894 3.252636 2.407443 18 C 8.548583 8.045381 2.383621 3.623587 1.416316 19 C 6.437291 6.395185 3.097234 2.415597 1.428813 20 C 8.652256 8.505648 1.414721 2.467542 2.395178 21 C 7.522154 7.732631 2.427033 1.428260 2.372925 22 C 9.977751 9.700231 4.389044 4.976571 2.982108 23 C 11.962275 11.336922 6.299692 7.407634 4.917362 24 C 10.514447 9.675850 4.414205 6.022752 3.316709 25 C 11.595573 10.736046 5.675916 7.188519 4.466286 26 H 3.806913 3.980548 8.671909 7.433875 6.106129 27 H 0.971684 2.849800 8.003387 6.472103 6.939660 28 H 3.371331 0.972501 8.532159 8.020412 6.753005 29 H 8.251434 8.213656 0.976953 1.985999 3.628757 30 H 7.837264 8.505211 3.183611 0.969220 4.298090 31 H 11.491273 11.295376 6.331727 6.724907 4.870567 32 H 5.476295 6.194690 4.902704 3.001526 3.347809 33 H 6.660812 6.925050 4.992232 3.842038 2.575190 34 H 8.786841 8.027537 2.332083 4.183757 2.067343 35 H 5.813479 5.675913 3.058492 2.450124 2.080089 36 H 9.635390 9.572716 2.080089 3.062927 3.238259 37 H 7.981659 8.368930 3.318460 2.091321 2.875874 38 H 10.374333 9.347375 4.229710 6.140482 3.439318 39 H 12.317376 11.282230 6.429893 8.129632 5.321588 11 12 13 14 15 11 O 0.000000 12 O 3.861413 0.000000 13 O 6.521901 9.263819 0.000000 14 O 10.355707 12.139385 4.569012 0.000000 15 N 7.364885 9.387580 2.307897 4.061825 0.000000 16 N 8.342174 10.539698 2.283724 2.286822 2.334907 17 C 3.015583 5.791381 3.683789 7.581206 4.366903 18 C 6.506636 8.560549 2.799082 5.527640 1.468624 19 C 4.231573 6.686845 3.388980 7.213348 3.475109 20 C 6.506724 9.065654 2.928434 6.420441 2.564325 21 C 5.117747 8.035844 2.945126 7.162669 3.459384 22 C 7.261394 9.618669 1.223072 3.591450 1.400342 23 C 9.402904 11.239729 3.618981 1.218559 2.846370 24 C 8.452162 10.067558 3.549274 3.576372 1.383337 25 C 9.388613 10.946415 4.070068 2.395754 2.408803 26 H 3.035421 1.920526 7.795242 10.575807 8.144461 27 H 3.447902 3.395404 9.085074 12.783198 9.283794 28 H 5.343596 2.812483 9.464002 12.015108 8.932091 29 H 6.685881 9.178418 4.748586 8.284748 4.369314 30 H 5.572374 8.869517 4.407930 8.770143 5.241009 31 H 8.506651 10.871172 2.470353 2.482126 3.241260 32 H 2.470522 5.826969 4.253676 8.440618 5.223820 33 H 3.610214 6.366909 3.003835 6.810459 4.047926 34 H 7.142055 8.840763 3.843645 5.920762 2.052478 35 H 4.197908 6.337680 4.444375 8.110453 4.228208 36 H 7.280638 10.021828 2.694608 6.024634 2.637496 37 H 5.171385 8.356050 2.323682 6.826931 3.575185 38 H 8.653186 10.005826 4.385397 4.508470 2.081598 39 H 10.280830 11.584130 5.151639 2.704272 3.389649 16 17 18 19 20 16 N 0.000000 17 C 5.492826 0.000000 18 C 3.693819 3.582548 0.000000 19 C 5.126144 1.514672 2.346075 0.000000 20 C 4.401373 3.730669 1.546293 2.411672 0.000000 21 C 4.955171 2.537746 2.433456 1.537435 1.548316 22 C 1.378947 4.315989 2.475310 3.805782 3.092692 23 C 1.414172 6.545307 4.311933 6.066133 5.246527 24 C 2.675221 5.521463 2.466755 4.616495 3.694777 25 C 2.385469 6.487552 3.730880 5.765082 4.867157 26 H 8.997761 4.576782 7.522085 5.713369 8.101762 27 H 10.832412 5.451371 8.087029 5.954499 8.055506 28 H 10.542690 6.219406 7.949030 6.500897 8.577550 29 H 6.318525 4.490413 3.105507 3.123566 1.922144 30 H 6.538904 3.847181 4.243128 3.208961 2.919864 31 H 1.014254 5.798519 4.493295 5.635995 5.021674 32 H 6.273502 1.093558 4.369356 2.150412 4.166774 33 H 4.738219 1.093193 3.631279 2.146246 3.905513 34 H 4.386253 4.367712 1.094352 3.024625 2.144408 35 H 6.097269 2.151102 2.900170 1.099335 2.880714 36 H 4.039338 4.474883 2.204388 3.336758 1.097019 37 H 4.549201 2.618578 2.955579 2.181090 2.178946 38 H 3.756964 5.810438 2.578685 4.748103 3.844899 39 H 3.376413 7.426611 4.591515 6.672728 5.768441 21 22 23 24 25 21 C 0.000000 22 C 3.586310 0.000000 23 C 6.030011 2.518716 0.000000 24 C 4.753876 2.419069 2.429709 0.000000 25 C 5.865347 2.847081 1.454796 1.349346 0.000000 26 H 7.044001 8.179283 9.748036 8.874767 9.632197 27 H 6.925258 9.625550 11.708501 10.180360 11.318636 28 H 7.921310 9.560932 11.016732 9.369430 10.371766 29 H 2.317789 5.014165 7.103156 5.311330 6.568405 30 H 1.963276 5.235254 7.688891 6.520584 7.605810 31 H 5.378240 2.028601 2.071961 3.689376 3.305818 32 H 2.722144 5.073502 7.421034 6.454913 7.432971 33 H 2.856182 3.696945 5.858135 5.216588 6.007246 34 H 3.233549 3.338707 4.712979 2.463204 3.812168 35 H 2.156281 4.775875 6.934937 5.224489 6.463134 36 H 2.215574 2.870778 4.924457 3.740455 4.724192 37 H 1.090260 3.265681 5.782618 4.951701 5.885610 38 H 5.003571 3.359947 3.432056 1.084487 2.131333 39 H 6.840168 3.928653 2.187066 2.125484 1.081639 26 27 28 29 30 26 H 0.000000 27 H 4.334372 0.000000 28 H 3.982767 3.762425 0.000000 29 H 8.570862 7.504253 8.434024 0.000000 30 H 8.071288 7.092110 8.888873 2.511059 0.000000 31 H 9.232783 11.222731 11.110918 6.929438 6.816342 32 H 4.732733 5.055046 6.498030 4.614331 3.446597 33 H 4.898769 6.400417 6.988923 5.044081 4.278598 34 H 7.974717 8.313847 7.875900 3.184742 4.877887 35 H 5.672160 5.255354 5.842711 2.927384 3.387955 36 H 8.953997 9.034260 9.643028 2.565117 3.195654 37 H 7.173867 7.438431 8.557920 3.248369 2.188355 38 H 8.988000 10.023333 9.010946 5.164051 6.736014 39 H 10.327255 12.066535 10.848758 7.360918 8.580628 31 32 33 34 35 31 H 0.000000 32 H 6.483179 0.000000 33 H 4.922812 1.792750 0.000000 34 H 5.284147 5.159743 4.558870 0.000000 35 H 6.671602 2.544870 3.050889 3.238300 0.000000 36 H 4.571860 4.849765 4.444840 2.818742 3.927747 37 H 4.783362 2.704633 2.563141 3.930414 3.034389 38 H 4.770617 6.750204 5.693192 2.101896 5.141200 39 H 4.219309 8.403136 6.984086 4.473308 7.288269 36 37 38 39 36 H 0.000000 37 H 2.395854 0.000000 38 H 4.072140 5.414532 0.000000 39 H 5.649477 6.926027 2.487950 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.778085 -0.599594 -0.932506 2 15 0 -5.135062 -0.479391 0.721652 3 8 0 -3.564665 -0.157142 0.479137 4 8 0 -1.265738 -0.527048 -0.442805 5 8 0 -3.040332 -2.166675 -1.007046 6 8 0 -5.944025 0.758432 0.124598 7 8 0 -5.291572 -0.262303 2.303755 8 8 0 2.306160 3.219729 1.266846 9 8 0 0.688543 3.406709 -0.811078 10 8 0 1.336178 0.235062 0.650930 11 8 0 -3.162302 0.267301 -2.063191 12 8 0 -5.533594 -1.799246 0.176646 13 8 0 3.343333 0.149340 -1.618215 14 8 0 6.561680 -2.764422 -0.194099 15 7 0 3.674588 -0.037371 0.658141 16 7 0 4.943431 -1.288155 -0.850955 17 6 0 -0.301325 0.322967 -1.111635 18 6 0 2.561785 0.868318 0.971595 19 6 0 0.480155 1.113074 -0.082436 20 6 0 2.577631 2.248533 0.274618 21 6 0 1.395934 2.169088 -0.722660 22 6 0 3.938241 -0.360016 -0.678775 23 6 0 5.704873 -1.961704 0.132111 24 6 0 4.355913 -0.667385 1.684055 25 6 0 5.332109 -1.577370 1.484799 26 1 0 -3.988813 -2.371252 -0.810714 27 1 0 -5.450327 1.595017 0.148176 28 1 0 -4.939068 -1.013513 2.810887 29 1 0 1.674401 3.842137 0.857058 30 1 0 1.032151 3.902463 -1.569728 31 1 0 5.149931 -1.523950 -1.815563 32 1 0 -0.819921 1.004274 -1.791891 33 1 0 0.377610 -0.324517 -1.672780 34 1 0 2.624537 1.046120 2.049581 35 1 0 -0.214659 1.620441 0.601925 36 1 0 3.536237 2.445393 -0.221134 37 1 0 1.750835 1.839562 -1.699452 38 1 0 4.047670 -0.366681 2.679382 39 1 0 5.849250 -2.042954 2.312894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3590505 0.0767622 0.0715180 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2765.8008718391 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45148810 A.U. after 12 cycles Convg = 0.9661D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003816861 RMS 0.000460401 Step number 41 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.68D-01 RLast= 4.70D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00185 0.00229 0.00255 0.00324 0.00339 Eigenvalues --- 0.00538 0.01097 0.01144 0.01542 0.02022 Eigenvalues --- 0.02464 0.02597 0.02615 0.02667 0.02789 Eigenvalues --- 0.02806 0.02901 0.03220 0.03473 0.03634 Eigenvalues --- 0.04182 0.04559 0.04665 0.05222 0.05358 Eigenvalues --- 0.05395 0.05448 0.05715 0.05788 0.05978 Eigenvalues --- 0.06186 0.06580 0.06699 0.07615 0.07922 Eigenvalues --- 0.08676 0.10683 0.11759 0.13308 0.13994 Eigenvalues --- 0.14589 0.14862 0.14986 0.15543 0.15714 Eigenvalues --- 0.15893 0.15978 0.16004 0.16034 0.16149 Eigenvalues --- 0.16339 0.16629 0.17274 0.17933 0.18410 Eigenvalues --- 0.19506 0.19824 0.20534 0.21334 0.21783 Eigenvalues --- 0.22112 0.22219 0.22457 0.23360 0.23634 Eigenvalues --- 0.24185 0.24617 0.25028 0.25559 0.26143 Eigenvalues --- 0.27900 0.28206 0.30409 0.33641 0.33804 Eigenvalues --- 0.34193 0.34297 0.34356 0.34697 0.36367 Eigenvalues --- 0.37481 0.38605 0.41509 0.43706 0.45110 Eigenvalues --- 0.48541 0.49234 0.49927 0.51058 0.51673 Eigenvalues --- 0.52104 0.52821 0.54571 0.56966 0.60846 Eigenvalues --- 0.61068 0.62784 0.65599 0.70293 0.76793 Eigenvalues --- 0.77233 0.78572 0.83969 0.92157 0.93300 Eigenvalues --- 0.94218 0.95219 0.99060 0.99965 1.03074 Eigenvalues --- 1.336121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.35715 0.63718 -0.14081 0.14648 Cosine: 0.997 > 0.710 Length: 1.201 GDIIS step was calculated using 4 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.11698753 RMS(Int)= 0.00293162 Iteration 2 RMS(Cart)= 0.00824576 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16619 -0.00186 -0.00615 0.00118 -0.00497 3.16122 R2 3.00714 -0.00064 0.00205 -0.00046 0.00159 3.00873 R3 3.00584 0.00074 0.00282 -0.00064 0.00217 3.00801 R4 2.78860 0.00023 -0.00060 0.00006 -0.00054 2.78806 R5 3.06392 0.00101 0.00230 -0.00098 0.00132 3.06524 R6 3.01357 -0.00063 -0.00176 0.00052 -0.00124 3.01233 R7 3.03221 -0.00014 -0.00046 0.00055 0.00009 3.03230 R8 2.80156 0.00024 -0.00016 0.00024 0.00008 2.80164 R9 2.73844 0.00018 -0.00052 0.00035 -0.00017 2.73827 R10 1.87075 -0.00033 0.00049 -0.00020 0.00030 1.87104 R11 1.83622 0.00015 0.00019 0.00002 0.00022 1.83643 R12 1.83776 0.00005 0.00004 0.00003 0.00007 1.83783 R13 2.67343 0.00015 0.00050 -0.00029 0.00022 2.67365 R14 1.84617 -0.00006 -0.00011 0.00007 -0.00004 1.84613 R15 2.69902 -0.00014 -0.00009 0.00001 -0.00008 2.69894 R16 1.83156 0.00011 -0.00001 0.00007 0.00006 1.83162 R17 2.67645 -0.00012 -0.00024 -0.00055 -0.00079 2.67565 R18 2.70006 0.00037 0.00122 -0.00019 0.00103 2.70109 R19 2.31127 0.00013 0.00009 0.00013 0.00022 2.31149 R20 2.30274 -0.00002 0.00003 -0.00001 0.00002 2.30276 R21 2.77530 0.00031 0.00068 0.00046 0.00114 2.77644 R22 2.64626 -0.00014 -0.00048 -0.00010 -0.00057 2.64569 R23 2.61413 -0.00004 -0.00009 -0.00015 -0.00024 2.61389 R24 2.60583 0.00008 0.00024 -0.00012 0.00011 2.60595 R25 2.67240 0.00008 -0.00008 0.00016 0.00008 2.67248 R26 1.91666 0.00002 -0.00001 0.00002 0.00001 1.91667 R27 2.86231 -0.00020 -0.00121 0.00044 -0.00077 2.86154 R28 2.06652 0.00002 0.00031 -0.00003 0.00028 2.06681 R29 2.06584 -0.00005 0.00045 -0.00019 0.00026 2.06610 R30 2.92207 0.00003 -0.00051 0.00026 -0.00024 2.92183 R31 2.06803 -0.00002 0.00007 -0.00006 0.00000 2.06803 R32 2.90533 -0.00018 -0.00018 0.00001 -0.00017 2.90517 R33 2.07744 -0.00007 -0.00035 -0.00001 -0.00036 2.07708 R34 2.92589 -0.00005 -0.00024 0.00049 0.00024 2.92614 R35 2.07307 -0.00010 -0.00038 0.00014 -0.00024 2.07283 R36 2.06029 0.00014 0.00020 0.00005 0.00024 2.06054 R37 2.74917 0.00013 0.00022 -0.00005 0.00017 2.74934 R38 2.54989 -0.00002 -0.00000 0.00005 0.00004 2.54994 R39 2.04938 0.00002 0.00000 0.00003 0.00003 2.04942 R40 2.04400 -0.00001 -0.00004 0.00002 -0.00003 2.04398 A1 1.74656 0.00138 -0.00618 0.00249 -0.00369 1.74286 A2 1.79492 -0.00242 0.00255 -0.00115 0.00139 1.79631 A3 1.94787 0.00074 0.00719 -0.00172 0.00547 1.95334 A4 1.78854 0.00049 0.00541 -0.00172 0.00368 1.79222 A5 2.04481 -0.00013 -0.00299 0.00057 -0.00242 2.04239 A6 2.09432 -0.00008 -0.00573 0.00157 -0.00415 2.09017 A7 1.85570 -0.00006 -0.00848 -0.00011 -0.00859 1.84711 A8 1.78755 0.00028 0.00357 0.00117 0.00474 1.79230 A9 1.96311 -0.00115 0.00340 -0.00001 0.00339 1.96650 A10 1.78714 0.00022 0.00057 -0.00033 0.00024 1.78738 A11 2.00098 0.00036 0.00139 -0.00019 0.00120 2.00218 A12 2.04508 0.00041 -0.00124 -0.00042 -0.00165 2.04342 A13 2.12733 -0.00382 0.02170 -0.00219 0.01951 2.14684 A14 2.11437 -0.00008 -0.00462 0.00025 -0.00436 2.11001 A15 1.93079 -0.00033 0.00406 -0.00031 0.00376 1.93454 A16 1.98391 0.00007 -0.00019 -0.00015 -0.00034 1.98357 A17 1.95444 -0.00004 0.00032 -0.00005 0.00027 1.95471 A18 1.84134 -0.00056 -0.00163 -0.00035 -0.00199 1.83935 A19 1.89241 -0.00022 -0.00028 -0.00042 -0.00070 1.89170 A20 1.93895 -0.00004 -0.00048 0.00104 0.00055 1.93950 A21 2.08118 0.00022 0.00009 -0.00010 -0.00001 2.08118 A22 2.08951 -0.00023 -0.00049 0.00029 -0.00020 2.08931 A23 2.10641 0.00001 0.00007 0.00007 0.00015 2.10656 A24 2.24756 -0.00003 -0.00015 -0.00005 -0.00020 2.24736 A25 2.00826 0.00002 0.00002 0.00011 0.00013 2.00839 A26 2.02726 0.00001 0.00014 -0.00005 0.00009 2.02735 A27 1.91318 0.00043 -0.00251 0.00127 -0.00124 1.91194 A28 1.91447 0.00005 -0.00061 0.00038 -0.00022 1.91424 A29 1.87844 -0.00034 0.00479 -0.00182 0.00298 1.88142 A30 1.92023 -0.00025 -0.00213 0.00002 -0.00211 1.91812 A31 1.91486 0.00014 0.00118 -0.00015 0.00103 1.91589 A32 1.92221 -0.00002 -0.00061 0.00027 -0.00034 1.92187 A33 1.90883 0.00002 -0.00013 0.00091 0.00077 1.90961 A34 1.88169 -0.00002 0.00047 0.00013 0.00060 1.88229 A35 1.92334 0.00001 0.00018 -0.00032 -0.00014 1.92320 A36 2.03363 0.00009 -0.00003 -0.00059 -0.00061 2.03302 A37 1.84106 -0.00011 -0.00040 -0.00052 -0.00092 1.84014 A38 1.87380 0.00001 -0.00008 0.00035 0.00026 1.87407 A39 1.91487 0.00027 0.00144 0.00001 0.00145 1.91632 A40 1.85350 -0.00003 -0.00032 0.00098 0.00065 1.85415 A41 1.92063 -0.00018 -0.00096 -0.00066 -0.00163 1.91901 A42 1.96347 -0.00037 -0.00157 -0.00061 -0.00218 1.96129 A43 1.91522 0.00002 -0.00003 -0.00021 -0.00024 1.91498 A44 1.89515 0.00028 0.00142 0.00051 0.00193 1.89709 A45 1.86990 0.00020 0.00057 0.00118 0.00175 1.87165 A46 1.91827 -0.00029 -0.00080 -0.00001 -0.00080 1.91746 A47 1.94061 -0.00002 -0.00041 -0.00030 -0.00071 1.93989 A48 1.80977 0.00007 0.00010 0.00002 0.00012 1.80989 A49 1.95285 -0.00001 0.00060 -0.00055 0.00006 1.95291 A50 1.96606 0.00006 -0.00002 -0.00024 -0.00026 1.96579 A51 1.90281 0.00005 0.00059 -0.00097 -0.00037 1.90244 A52 1.95349 -0.00011 -0.00072 -0.00016 -0.00088 1.95261 A53 1.94729 0.00003 0.00013 -0.00022 -0.00009 1.94721 A54 1.79429 0.00003 0.00031 0.00065 0.00096 1.79525 A55 1.93840 -0.00008 -0.00047 -0.00002 -0.00050 1.93790 A56 1.92212 0.00008 0.00015 0.00076 0.00091 1.92303 A57 2.14811 -0.00003 -0.00009 -0.00017 -0.00025 2.14786 A58 2.14001 0.00000 -0.00003 0.00011 0.00008 2.14009 A59 1.99493 0.00003 0.00013 0.00004 0.00017 1.99510 A60 2.10162 0.00004 0.00016 -0.00004 0.00011 2.10174 A61 2.21819 -0.00002 -0.00020 0.00005 -0.00015 2.21804 A62 1.96337 -0.00002 0.00005 -0.00001 0.00003 1.96341 A63 2.15789 0.00007 0.00006 -0.00001 0.00005 2.15794 A64 1.99806 0.00000 0.00015 -0.00000 0.00015 1.99821 A65 2.12722 -0.00007 -0.00021 0.00002 -0.00020 2.12702 A66 2.09537 -0.00005 -0.00013 -0.00001 -0.00014 2.09523 A67 2.06648 0.00003 0.00004 0.00003 0.00007 2.06655 A68 2.12131 0.00002 0.00009 -0.00002 0.00007 2.12138 D1 -2.81260 0.00129 0.09951 -0.00324 0.09627 -2.71633 D2 -0.97306 0.00160 0.10406 -0.00464 0.09943 -0.87363 D3 1.29455 0.00025 0.10330 -0.00458 0.09870 1.39325 D4 -2.14253 -0.00130 -0.09686 0.00449 -0.09236 -2.23489 D5 2.29597 0.00075 -0.09911 0.00544 -0.09368 2.20229 D6 -0.03491 0.00052 -0.09383 0.00441 -0.08943 -0.12434 D7 0.79253 -0.00092 -0.01116 -0.00439 -0.01554 0.77699 D8 2.59963 0.00000 -0.01545 -0.00256 -0.01801 2.58162 D9 -1.38189 0.00023 -0.01908 -0.00215 -0.02124 -1.40313 D10 -1.54529 -0.00020 -0.13127 0.00806 -0.12321 -1.66850 D11 2.86919 -0.00053 -0.13047 0.00801 -0.12246 2.74672 D12 0.65837 -0.00056 -0.13341 0.00773 -0.12567 0.53270 D13 -0.49743 -0.00030 -0.01263 0.00314 -0.00949 -0.50692 D14 1.37158 0.00006 -0.01125 0.00426 -0.00698 1.36460 D15 -2.67802 0.00099 -0.01150 0.00337 -0.00814 -2.68616 D16 -1.34806 0.00015 -0.01934 -0.00231 -0.02165 -1.36971 D17 3.01416 0.00006 -0.01156 -0.00246 -0.01401 3.00014 D18 0.80884 -0.00085 -0.01301 -0.00168 -0.01469 0.79414 D19 2.32088 -0.00030 0.08635 -0.02002 0.06632 2.38721 D20 0.21073 -0.00030 0.09093 -0.02109 0.06984 0.28057 D21 -1.88058 -0.00010 0.08915 -0.02055 0.06860 -1.81197 D22 -2.38934 0.00006 -0.00249 0.00840 0.00592 -2.38342 D23 -0.43402 0.00011 -0.00245 0.00903 0.00658 -0.42744 D24 1.75503 -0.00004 -0.00336 0.00849 0.00513 1.76016 D25 -2.63767 0.00006 0.01405 -0.00592 0.00813 -2.62954 D26 1.67245 0.00006 0.01372 -0.00606 0.00766 1.68011 D27 -0.49039 0.00001 0.01395 -0.00677 0.00718 -0.48321 D28 -2.32709 -0.00020 -0.00188 0.00604 0.00416 -2.32293 D29 -0.10017 -0.00009 -0.00169 0.00601 0.00432 -0.09584 D30 1.93982 -0.00008 -0.00142 0.00633 0.00491 1.94473 D31 2.51633 -0.00025 -0.00025 -0.00729 -0.00754 2.50879 D32 0.39002 0.00006 0.00102 -0.00715 -0.00613 0.38389 D33 -1.65793 -0.00016 0.00002 -0.00796 -0.00794 -1.66587 D34 1.17384 0.00001 0.00097 -0.00217 -0.00120 1.17263 D35 -0.96478 -0.00005 0.00048 -0.00265 -0.00218 -0.96696 D36 -3.04112 -0.00004 0.00089 -0.00237 -0.00148 -3.04260 D37 -1.85035 0.00003 0.00409 -0.00471 -0.00062 -1.85097 D38 2.29422 -0.00002 0.00360 -0.00519 -0.00160 2.29262 D39 0.21788 -0.00001 0.00401 -0.00491 -0.00090 0.21698 D40 0.09174 0.00003 0.00345 -0.00092 0.00253 0.09427 D41 -3.06705 0.00010 0.00434 -0.00170 0.00264 -3.06442 D42 3.11477 -0.00001 0.00026 0.00166 0.00192 3.11668 D43 -0.04403 0.00006 0.00114 0.00088 0.00203 -0.04200 D44 3.06577 -0.00003 -0.00347 0.00177 -0.00170 3.06407 D45 -0.08270 -0.00003 -0.00388 0.00222 -0.00166 -0.08436 D46 0.04332 -0.00002 -0.00031 -0.00080 -0.00110 0.04221 D47 -3.10516 -0.00002 -0.00072 -0.00035 -0.00106 -3.10622 D48 -3.13277 -0.00000 -0.00065 -0.00176 -0.00241 -3.13519 D49 0.02593 -0.00008 -0.00153 -0.00099 -0.00252 0.02341 D50 -0.00760 0.00001 -0.00015 -0.00066 -0.00081 -0.00841 D51 -3.13208 -0.00006 -0.00103 0.00011 -0.00092 -3.13299 D52 3.13681 0.00004 0.00089 -0.00010 0.00079 3.13760 D53 -0.00327 0.00004 0.00092 0.00083 0.00175 -0.00152 D54 0.01178 0.00002 0.00038 -0.00121 -0.00083 0.01096 D55 -3.12830 0.00003 0.00041 -0.00028 0.00013 -3.12816 D56 1.21140 -0.00018 -0.00416 -0.01501 -0.01917 1.19223 D57 -3.01266 -0.00027 -0.00460 -0.01417 -0.01877 -3.03143 D58 -0.90079 -0.00015 -0.00386 -0.01407 -0.01793 -0.91872 D59 -2.96512 0.00000 -0.00783 -0.01373 -0.02156 -2.98667 D60 -0.90600 -0.00009 -0.00827 -0.01288 -0.02115 -0.92715 D61 1.20587 0.00003 -0.00753 -0.01278 -0.02032 1.18556 D62 -0.84778 -0.00010 -0.00919 -0.01347 -0.02267 -0.87044 D63 1.21134 -0.00019 -0.00964 -0.01262 -0.02226 1.18908 D64 -2.95998 -0.00007 -0.00890 -0.01253 -0.02142 -2.98140 D65 1.80320 -0.00011 0.00099 -0.00182 -0.00083 1.80237 D66 -0.22530 0.00010 0.00160 -0.00232 -0.00072 -0.22601 D67 -2.34880 -0.00001 0.00124 -0.00175 -0.00051 -2.34931 D68 -2.32727 -0.00003 0.00117 -0.00093 0.00024 -2.32703 D69 1.92741 0.00017 0.00178 -0.00143 0.00035 1.92777 D70 -0.19609 0.00007 0.00142 -0.00086 0.00056 -0.19553 D71 -0.26875 -0.00011 0.00058 -0.00171 -0.00112 -0.26987 D72 -2.29724 0.00009 0.00119 -0.00220 -0.00101 -2.29826 D73 1.86244 -0.00001 0.00083 -0.00163 -0.00080 1.86163 D74 -2.58341 0.00010 0.00037 0.00561 0.00598 -2.57743 D75 -0.50804 0.00001 -0.00003 0.00533 0.00530 -0.50274 D76 1.54719 0.00008 0.00011 0.00657 0.00667 1.55386 D77 1.60478 -0.00000 -0.00028 0.00531 0.00503 1.60981 D78 -2.60304 -0.00009 -0.00068 0.00504 0.00436 -2.59868 D79 -0.54780 -0.00002 -0.00054 0.00627 0.00573 -0.54208 D80 -0.51854 0.00002 -0.00021 0.00562 0.00541 -0.51313 D81 1.55683 -0.00007 -0.00061 0.00534 0.00474 1.56156 D82 -2.67112 -0.00000 -0.00047 0.00657 0.00611 -2.66502 D83 0.48004 -0.00015 -0.00064 -0.00402 -0.00466 0.47538 D84 -1.55956 -0.00017 -0.00118 -0.00318 -0.00436 -1.56392 D85 2.65693 -0.00012 -0.00087 -0.00385 -0.00473 2.65220 D86 2.47416 -0.00000 -0.00028 -0.00266 -0.00294 2.47122 D87 0.43456 -0.00002 -0.00082 -0.00182 -0.00264 0.43192 D88 -1.63214 0.00002 -0.00051 -0.00250 -0.00301 -1.63515 D89 -1.69438 0.00006 0.00051 -0.00344 -0.00293 -1.69731 D90 2.54921 0.00004 -0.00003 -0.00261 -0.00264 2.54657 D91 0.48251 0.00008 0.00028 -0.00328 -0.00300 0.47951 D92 3.14133 0.00001 0.00013 0.00042 0.00055 -3.14130 D93 -0.00833 0.00000 0.00054 0.00032 0.00087 -0.00747 D94 -0.00190 0.00001 0.00010 -0.00058 -0.00048 -0.00238 D95 3.13162 0.00000 0.00051 -0.00068 -0.00017 3.13145 D96 -0.01817 -0.00002 -0.00036 0.00064 0.00028 -0.01789 D97 3.13175 -0.00001 -0.00078 0.00073 -0.00005 3.13171 D98 3.13080 -0.00001 0.00008 0.00015 0.00023 3.13103 D99 -0.00246 -0.00000 -0.00034 0.00025 -0.00009 -0.00255 Item Value Threshold Converged? Maximum Force 0.003817 0.002500 NO RMS Force 0.000460 0.001667 YES Maximum Displacement 0.603916 0.010000 NO RMS Displacement 0.119301 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.895780 0.000000 3 O 1.672844 1.622055 0.000000 4 O 1.592150 4.025140 2.499079 0.000000 5 O 1.591771 3.166858 2.554007 2.486331 0.000000 6 O 3.680973 1.594054 2.565704 4.934388 4.303205 7 O 4.098862 1.604625 2.519824 4.816465 4.357742 8 O 6.774721 8.506408 6.963736 5.456232 7.941792 9 O 5.349541 7.379358 5.846753 4.416187 6.722096 10 O 4.486956 6.528744 4.962659 2.912386 5.234509 11 O 1.475376 3.566562 2.611076 2.616489 2.653622 12 O 3.189427 1.482566 2.585145 4.463676 2.729030 13 O 6.163202 8.800967 7.234524 4.779787 6.693100 14 O 9.549080 11.817383 10.429654 8.112997 9.500065 15 N 6.648761 8.807152 7.268408 5.066213 7.163166 16 N 7.694405 10.146498 8.659917 6.238338 7.887747 17 C 2.646475 5.270004 3.696850 1.449031 3.667528 18 C 5.860606 7.864621 6.296064 4.301692 6.639416 19 C 3.799305 5.981881 4.361134 2.420928 4.894426 20 C 6.205455 8.311474 6.704403 4.790327 7.235895 21 C 5.035704 7.324813 5.713747 3.797756 6.186114 22 C 6.683516 9.141379 7.596074 5.186296 7.097439 23 C 8.601235 10.849821 9.418624 7.110826 8.685572 24 C 7.577418 9.500876 8.043390 5.993904 7.943262 25 C 8.480928 10.468686 9.054281 6.930170 8.657676 26 H 2.153020 2.652338 2.595516 3.311420 0.990114 27 H 3.721528 2.174451 2.585762 4.804609 4.663920 28 H 4.301149 2.165565 2.855513 4.833264 4.307174 29 H 6.591205 8.281370 6.763105 5.428173 7.889051 30 H 5.970781 8.115493 6.605728 5.118616 7.322436 31 H 7.960735 10.544559 9.075958 6.602640 8.085073 32 H 2.676850 5.289442 3.792683 2.088829 3.921339 33 H 3.223890 6.000436 4.497117 2.064833 3.855789 34 H 6.404817 8.082001 6.578765 4.875064 7.190527 35 H 3.771148 5.499405 3.922883 2.614778 5.035345 36 H 7.055847 9.307054 7.689772 5.643312 8.023082 37 H 5.201777 7.754130 6.156569 4.028447 6.221707 38 H 7.720648 9.372357 7.961072 6.152941 8.154111 39 H 9.293619 11.112748 9.760008 7.757237 9.400773 6 7 8 9 10 6 O 0.000000 7 O 2.493022 0.000000 8 O 8.935856 8.633537 0.000000 9 O 7.525205 7.932170 2.636569 0.000000 10 O 7.405006 6.827515 3.199277 3.550851 0.000000 11 O 3.746212 4.953981 7.079600 5.160821 5.251263 12 O 2.591396 2.634153 9.489130 8.300920 7.159970 13 O 9.586065 9.441907 4.339477 4.280459 3.031126 14 O 12.980141 12.146157 7.488881 8.542528 6.084045 15 N 9.745978 9.057930 3.586318 4.788891 2.355039 16 N 11.161042 10.609365 5.637781 6.337564 4.193560 17 C 5.927340 6.089864 4.567503 3.252981 2.408771 18 C 8.672057 8.066678 2.385137 3.622161 1.415896 19 C 6.605018 6.475825 3.100454 2.415169 1.429356 20 C 8.865395 8.631817 1.414836 2.466888 2.395259 21 C 7.760517 7.875408 2.426551 1.428218 2.373857 22 C 10.057575 9.611818 4.390409 4.977568 2.982400 23 C 11.968310 11.151434 6.301400 7.408244 4.917496 24 C 10.552941 9.571848 4.415023 6.021602 3.317570 25 C 11.601565 10.574073 5.677136 7.188049 4.466844 26 H 3.812022 3.906221 8.720630 7.480147 6.088052 27 H 0.971798 2.846049 8.291914 6.852461 7.064624 28 H 3.370344 0.972537 8.711997 8.226577 6.691466 29 H 8.545170 8.480982 0.976930 1.979025 3.625315 30 H 8.178117 8.765142 3.183587 0.969253 4.297690 31 H 11.531188 11.132470 6.333965 6.726986 4.870005 32 H 5.667255 6.269104 4.904693 3.004750 3.349522 33 H 6.761739 6.878797 4.987867 3.830147 2.586925 34 H 8.903292 8.068233 2.334678 4.182279 2.066882 35 H 6.007590 5.835543 3.067147 2.449956 2.079262 36 H 9.855003 9.687044 2.079598 3.063289 3.238320 37 H 8.206991 8.468168 3.317794 2.091325 2.879745 38 H 10.413861 9.270173 4.229876 6.138442 3.440683 39 H 12.300418 11.098612 6.430824 8.128739 5.322257 11 12 13 14 15 11 O 0.000000 12 O 3.884776 0.000000 13 O 6.500086 9.155713 0.000000 14 O 10.317431 11.924373 4.569364 0.000000 15 N 7.353257 9.314590 2.307570 4.061741 0.000000 16 N 8.309557 10.369356 2.283931 2.286942 2.334829 17 C 3.011472 5.773236 3.673633 7.573106 4.363108 18 C 6.508441 8.556549 2.799010 5.528038 1.469227 19 C 4.240855 6.723614 3.385768 7.211310 3.475010 20 C 6.521360 9.112938 2.928732 6.421178 2.564236 21 C 5.134467 8.087902 2.945330 7.163304 3.459786 22 C 7.238726 9.498996 1.223190 3.591537 1.400038 23 C 9.370959 11.059791 3.619150 1.218571 2.846262 24 C 8.439206 9.980907 3.549022 3.576354 1.383209 25 C 9.366340 10.809658 4.070124 2.395759 2.408743 26 H 3.043649 1.857805 7.676159 10.403066 8.073411 27 H 3.650548 3.396936 9.277520 12.843505 9.418318 28 H 5.372025 2.806546 9.337472 11.708123 8.813747 29 H 6.718345 9.324823 4.746697 8.285263 4.368496 30 H 5.602313 8.984386 4.410561 8.773943 5.243036 31 H 8.467413 10.673958 2.470686 2.482374 3.241174 32 H 2.470467 5.838712 4.259197 8.444621 5.227707 33 H 3.590155 6.286683 2.985873 6.806728 4.047506 34 H 7.150744 8.868603 3.843323 5.920252 2.052300 35 H 4.217719 6.444099 4.442425 8.109906 4.230381 36 H 7.290515 10.046028 2.695050 6.025756 2.636921 37 H 5.176366 8.360224 2.326472 6.830180 3.578057 38 H 8.648685 9.958658 4.385143 4.508396 2.081596 39 H 10.259083 11.444109 5.151690 2.704285 3.389582 16 17 18 19 20 16 N 0.000000 17 C 5.483360 0.000000 18 C 3.694228 3.581055 0.000000 19 C 5.123442 1.514263 2.346621 0.000000 20 C 4.402452 3.728692 1.546164 2.412632 0.000000 21 C 4.955805 2.535485 2.433576 1.537347 1.548445 22 C 1.379007 4.307875 2.475570 3.803608 3.093282 23 C 1.414214 6.538204 4.312326 6.064521 5.246979 24 C 2.675220 5.519449 2.467026 4.617164 3.693965 25 C 2.385607 6.483787 3.731234 5.764956 4.866893 26 H 8.845282 4.552584 7.502421 5.725077 8.100590 27 H 10.947944 5.634143 8.254010 6.164201 8.320684 28 H 10.312438 6.185481 7.927279 6.541760 8.656231 29 H 6.318680 4.487466 3.103904 3.121664 1.920849 30 H 6.542638 3.842175 4.244056 3.206683 2.922234 31 H 1.014259 5.786861 4.493652 5.632347 5.023125 32 H 6.277542 1.093707 4.371578 2.148640 4.170425 33 H 4.729339 1.093331 3.632585 2.146735 3.896975 34 H 4.386013 4.369167 1.094354 3.027127 2.144497 35 H 6.096074 2.150427 2.903232 1.099145 2.885478 36 H 4.041037 4.470389 2.204221 3.336653 1.096894 37 H 4.552404 2.613522 2.957944 2.180755 2.179818 38 H 3.756987 5.811513 2.578898 4.750287 3.843418 39 H 3.376552 7.424033 4.591799 6.673112 5.767863 21 22 23 24 25 21 C 0.000000 22 C 3.586853 0.000000 23 C 6.030528 2.518689 0.000000 24 C 4.754010 2.418795 2.429712 0.000000 25 C 5.865705 2.847011 1.454886 1.349369 0.000000 26 H 7.044009 8.062186 9.600328 8.805092 9.526509 27 H 7.222190 9.774977 11.785124 10.267501 11.381616 28 H 8.011484 9.400037 10.753753 9.212050 10.146057 29 H 2.313476 5.013340 7.103269 5.310498 6.568168 30 H 1.962791 5.238258 7.692169 6.522132 7.608175 31 H 5.378923 2.028737 2.072062 3.689380 3.305990 32 H 2.726413 5.078168 7.425112 6.458513 7.436813 33 H 2.843818 3.687883 5.855465 5.221401 6.010558 34 H 3.234172 3.338386 4.712478 2.462419 3.811450 35 H 2.157500 4.775349 6.935008 5.227559 6.465109 36 H 2.215407 2.871541 4.925050 3.738953 4.723560 37 H 1.090389 3.268921 5.785766 4.954353 5.888613 38 H 5.003597 3.359724 3.432038 1.084505 2.131254 39 H 6.840433 3.928573 2.187181 2.125533 1.081626 26 27 28 29 30 26 H 0.000000 27 H 4.354648 0.000000 28 H 3.884063 3.761203 0.000000 29 H 8.632631 7.837701 8.667883 0.000000 30 H 8.096722 7.499818 9.090956 2.508681 0.000000 31 H 9.053382 11.346276 10.860187 6.929777 6.820612 32 H 4.719592 5.300604 6.521662 4.610993 3.446414 33 H 4.822452 6.560090 6.882872 5.032921 4.258246 34 H 7.985211 8.460544 7.887879 3.184885 4.879215 35 H 5.738324 5.474035 5.980420 2.930518 3.386185 36 H 8.927452 9.315379 9.700297 2.565259 3.199822 37 H 7.131974 7.733896 8.592781 3.243825 2.186238 38 H 8.954788 10.098627 8.894936 5.162844 6.736712 39 H 10.227091 12.102337 10.605325 7.360652 8.582702 31 32 33 34 35 31 H 0.000000 32 H 6.487153 0.000000 33 H 4.909093 1.792773 0.000000 34 H 5.283970 5.161534 4.564606 0.000000 35 H 6.669119 2.534647 3.052214 3.244389 0.000000 36 H 4.574302 4.854458 4.430610 2.818477 3.931656 37 H 4.786441 2.711705 2.543320 3.932732 3.034125 38 H 4.770644 6.753556 5.702358 2.100924 5.146195 39 H 4.219503 8.406865 6.990064 4.472453 7.290860 36 37 38 39 36 H 0.000000 37 H 2.396017 0.000000 38 H 4.069635 5.416910 0.000000 39 H 5.648381 6.928936 2.487857 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.781348 -0.412438 -0.972316 2 15 0 -5.135629 -0.600372 0.703269 3 8 0 -3.608027 -0.116494 0.451561 4 8 0 -1.283494 -0.347602 -0.436432 5 8 0 -3.005289 -1.972384 -1.196264 6 8 0 -6.053901 0.649783 0.335983 7 8 0 -5.233165 -0.641291 2.304404 8 8 0 2.448368 3.191218 1.385770 9 8 0 0.827936 3.524258 -0.667223 10 8 0 1.333823 0.277144 0.677719 11 8 0 -3.155075 0.540916 -2.034473 12 8 0 -5.467162 -1.848340 -0.025197 13 8 0 3.320715 0.174438 -1.609078 14 8 0 6.403950 -2.937558 -0.309758 15 7 0 3.657481 -0.105445 0.656564 16 7 0 4.853583 -1.364803 -0.903816 17 6 0 -0.299699 0.500799 -1.078345 18 6 0 2.589863 0.840197 1.009524 19 6 0 0.516863 1.217346 -0.023461 20 6 0 2.667429 2.241332 0.360348 21 6 0 1.477495 2.252832 -0.630412 22 6 0 3.896273 -0.395037 -0.692221 23 6 0 5.589379 -2.105697 0.049956 24 6 0 4.315315 -0.800565 1.655228 25 6 0 5.245284 -1.749036 1.417832 26 1 0 -3.949339 -2.220193 -1.029876 27 1 0 -5.619988 1.507526 0.478767 28 1 0 -4.817892 -1.439101 2.674372 29 1 0 1.840493 3.852273 1.001211 30 1 0 1.185115 4.028549 -1.413926 31 1 0 5.041386 -1.578150 -1.877436 32 1 0 -0.804019 1.230585 -1.718085 33 1 0 0.352168 -0.138998 -1.679262 34 1 0 2.668274 0.976958 2.092464 35 1 0 -0.154175 1.729447 0.680514 36 1 0 3.631240 2.409542 -0.135587 37 1 0 1.810392 1.943968 -1.621739 38 1 0 4.029272 -0.518540 2.662597 39 1 0 5.745645 -2.265708 2.225672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3455185 0.0773715 0.0716005 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2763.2531589274 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45163398 A.U. after 13 cycles Convg = 0.2861D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000607589 RMS 0.000110808 Step number 42 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.16D-01 RLast= 3.49D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00168 0.00232 0.00243 0.00345 0.00362 Eigenvalues --- 0.00538 0.00999 0.01135 0.01515 0.01878 Eigenvalues --- 0.02465 0.02597 0.02619 0.02666 0.02790 Eigenvalues --- 0.02806 0.02908 0.03098 0.03484 0.03633 Eigenvalues --- 0.03950 0.04245 0.04609 0.05227 0.05376 Eigenvalues --- 0.05403 0.05435 0.05704 0.05788 0.05964 Eigenvalues --- 0.06156 0.06585 0.06715 0.07623 0.07928 Eigenvalues --- 0.08666 0.10684 0.11735 0.13413 0.13970 Eigenvalues --- 0.14616 0.14925 0.15074 0.15583 0.15701 Eigenvalues --- 0.15903 0.15991 0.16007 0.16035 0.16191 Eigenvalues --- 0.16310 0.16649 0.17264 0.17933 0.18436 Eigenvalues --- 0.19535 0.19838 0.20867 0.21633 0.22014 Eigenvalues --- 0.22153 0.22438 0.22823 0.23480 0.23686 Eigenvalues --- 0.24151 0.24627 0.25028 0.25597 0.26439 Eigenvalues --- 0.28016 0.28423 0.30666 0.33649 0.33886 Eigenvalues --- 0.34225 0.34298 0.34350 0.34777 0.37065 Eigenvalues --- 0.37522 0.38831 0.41618 0.44926 0.45143 Eigenvalues --- 0.48542 0.49270 0.49942 0.51100 0.51706 Eigenvalues --- 0.52359 0.52782 0.54551 0.56975 0.60989 Eigenvalues --- 0.61072 0.62764 0.65606 0.75543 0.76264 Eigenvalues --- 0.77144 0.78655 0.83390 0.92054 0.93397 Eigenvalues --- 0.94297 0.95258 0.99041 0.99991 1.02927 Eigenvalues --- 1.309591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.211 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14862 0.21158 -0.30250 -0.20444 0.14675 Cosine: 0.935 > 0.500 Length: 0.726 GDIIS step was calculated using 5 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01785206 RMS(Int)= 0.00010279 Iteration 2 RMS(Cart)= 0.00054542 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16122 0.00019 0.00088 0.00089 0.00178 3.16299 R2 3.00873 -0.00027 -0.00039 -0.00078 -0.00117 3.00756 R3 3.00801 -0.00012 -0.00030 -0.00093 -0.00122 3.00679 R4 2.78806 0.00019 -0.00003 0.00026 0.00023 2.78829 R5 3.06524 0.00061 -0.00109 -0.00005 -0.00114 3.06410 R6 3.01233 -0.00034 0.00114 -0.00033 0.00081 3.01314 R7 3.03230 -0.00043 0.00088 -0.00038 0.00050 3.03280 R8 2.80164 0.00030 -0.00023 0.00046 0.00023 2.80187 R9 2.73827 0.00011 0.00041 0.00015 0.00056 2.73883 R10 1.87104 0.00046 -0.00088 0.00047 -0.00041 1.87063 R11 1.83643 0.00008 -0.00003 0.00005 0.00002 1.83645 R12 1.83783 0.00005 0.00000 0.00004 0.00004 1.83787 R13 2.67365 0.00029 -0.00039 -0.00007 -0.00047 2.67319 R14 1.84613 0.00009 0.00004 -0.00002 0.00002 1.84615 R15 2.69894 -0.00006 -0.00011 0.00003 -0.00008 2.69886 R16 1.83162 0.00006 0.00003 0.00007 0.00009 1.83172 R17 2.67565 -0.00008 0.00002 -0.00073 -0.00071 2.67495 R18 2.70109 0.00023 -0.00062 0.00058 -0.00005 2.70105 R19 2.31149 0.00004 -0.00006 0.00014 0.00008 2.31157 R20 2.30276 -0.00001 -0.00002 -0.00003 -0.00005 2.30272 R21 2.77644 0.00014 -0.00029 0.00068 0.00039 2.77683 R22 2.64569 0.00001 0.00033 -0.00025 0.00008 2.64577 R23 2.61389 -0.00003 -0.00001 -0.00018 -0.00019 2.61370 R24 2.60595 0.00005 -0.00014 -0.00002 -0.00016 2.60578 R25 2.67248 0.00003 0.00010 0.00008 0.00017 2.67265 R26 1.91667 0.00001 0.00002 -0.00000 0.00002 1.91669 R27 2.86154 -0.00007 0.00053 -0.00008 0.00045 2.86199 R28 2.06681 -0.00000 -0.00010 0.00005 -0.00005 2.06675 R29 2.06610 0.00004 -0.00018 -0.00007 -0.00025 2.06584 R30 2.92183 -0.00008 0.00035 -0.00029 0.00006 2.92188 R31 2.06803 0.00001 -0.00003 0.00006 0.00002 2.06805 R32 2.90517 -0.00006 0.00019 -0.00020 -0.00000 2.90516 R33 2.07708 -0.00003 0.00018 -0.00012 0.00006 2.07714 R34 2.92614 -0.00013 0.00036 0.00008 0.00044 2.92658 R35 2.07283 -0.00005 0.00017 -0.00004 0.00013 2.07296 R36 2.06054 0.00004 -0.00004 0.00006 0.00002 2.06055 R37 2.74934 0.00009 -0.00012 0.00010 -0.00002 2.74932 R38 2.54994 0.00000 0.00002 0.00002 0.00003 2.54997 R39 2.04942 0.00001 0.00002 0.00000 0.00002 2.04944 R40 2.04398 -0.00001 0.00003 -0.00003 -0.00000 2.04397 A1 1.74286 -0.00011 0.00220 0.00196 0.00416 1.74702 A2 1.79631 0.00002 -0.00043 -0.00092 -0.00136 1.79495 A3 1.95334 0.00014 -0.00219 -0.00102 -0.00321 1.95013 A4 1.79222 0.00023 -0.00178 -0.00048 -0.00226 1.78996 A5 2.04239 -0.00018 0.00129 -0.00059 0.00070 2.04309 A6 2.09017 -0.00008 0.00100 0.00119 0.00219 2.09236 A7 1.84711 -0.00003 0.00002 0.00052 0.00054 1.84765 A8 1.79230 -0.00015 0.00056 -0.00021 0.00036 1.79266 A9 1.96650 0.00018 -0.00070 -0.00002 -0.00071 1.96579 A10 1.78738 0.00010 0.00010 0.00057 0.00067 1.78805 A11 2.00218 0.00007 0.00050 -0.00026 0.00024 2.00242 A12 2.04342 -0.00019 -0.00040 -0.00049 -0.00088 2.04254 A13 2.14684 0.00040 -0.00570 0.00039 -0.00531 2.14153 A14 2.11001 0.00007 0.00069 0.00065 0.00134 2.11135 A15 1.93454 0.00004 0.00039 0.00020 0.00059 1.93513 A16 1.98357 -0.00005 -0.00025 -0.00013 -0.00038 1.98319 A17 1.95471 -0.00005 -0.00056 0.00003 -0.00053 1.95418 A18 1.83935 0.00009 0.00053 -0.00089 -0.00037 1.83899 A19 1.89170 0.00003 0.00007 -0.00021 -0.00014 1.89157 A20 1.93950 -0.00015 0.00041 0.00059 0.00099 1.94049 A21 2.08118 0.00005 -0.00014 -0.00008 -0.00023 2.08095 A22 2.08931 -0.00006 0.00033 0.00007 0.00040 2.08971 A23 2.10656 0.00001 -0.00001 0.00007 0.00006 2.10662 A24 2.24736 -0.00001 0.00009 -0.00013 -0.00004 2.24733 A25 2.00839 0.00001 0.00001 0.00012 0.00013 2.00852 A26 2.02735 0.00001 -0.00010 0.00002 -0.00008 2.02727 A27 1.91194 0.00011 -0.00000 0.00152 0.00152 1.91346 A28 1.91424 -0.00005 0.00002 0.00008 0.00010 1.91434 A29 1.88142 -0.00006 -0.00096 -0.00162 -0.00258 1.87884 A30 1.91812 -0.00004 0.00080 -0.00039 0.00042 1.91854 A31 1.91589 0.00006 -0.00044 0.00049 0.00005 1.91594 A32 1.92187 -0.00002 0.00054 -0.00009 0.00045 1.92232 A33 1.90961 -0.00009 0.00025 0.00049 0.00074 1.91034 A34 1.88229 0.00010 -0.00013 0.00035 0.00021 1.88250 A35 1.92320 0.00000 -0.00029 -0.00019 -0.00048 1.92272 A36 2.03302 0.00000 -0.00016 -0.00055 -0.00071 2.03232 A37 1.84014 0.00001 0.00027 -0.00045 -0.00018 1.83996 A38 1.87407 -0.00003 0.00004 0.00033 0.00037 1.87444 A39 1.91632 0.00001 -0.00052 -0.00012 -0.00064 1.91568 A40 1.85415 0.00003 0.00024 0.00091 0.00114 1.85529 A41 1.91901 -0.00004 0.00036 -0.00087 -0.00051 1.91850 A42 1.96129 -0.00010 0.00096 -0.00144 -0.00048 1.96081 A43 1.91498 0.00010 -0.00052 0.00086 0.00035 1.91533 A44 1.89709 0.00000 -0.00049 0.00064 0.00014 1.89723 A45 1.87165 -0.00003 0.00015 0.00043 0.00058 1.87223 A46 1.91746 0.00002 0.00035 -0.00031 0.00004 1.91750 A47 1.93989 -0.00001 0.00022 -0.00049 -0.00026 1.93963 A48 1.80989 0.00002 -0.00008 0.00033 0.00024 1.81014 A49 1.95291 0.00003 -0.00058 0.00020 -0.00037 1.95253 A50 1.96579 -0.00003 -0.00007 -0.00009 -0.00016 1.96564 A51 1.90244 0.00004 -0.00057 0.00004 -0.00053 1.90191 A52 1.95261 -0.00003 0.00036 -0.00031 0.00006 1.95267 A53 1.94721 0.00000 -0.00002 -0.00010 -0.00013 1.94708 A54 1.79525 0.00000 0.00003 0.00064 0.00067 1.79592 A55 1.93790 0.00001 0.00016 -0.00035 -0.00019 1.93772 A56 1.92303 -0.00001 0.00004 0.00012 0.00016 1.92319 A57 2.14786 0.00002 -0.00002 -0.00012 -0.00014 2.14772 A58 2.14009 -0.00003 0.00012 0.00001 0.00013 2.14022 A59 1.99510 0.00000 -0.00010 0.00013 0.00003 1.99513 A60 2.10174 0.00001 -0.00009 0.00002 -0.00007 2.10166 A61 2.21804 0.00000 0.00011 -0.00004 0.00007 2.21811 A62 1.96341 -0.00001 -0.00002 0.00003 0.00000 1.96341 A63 2.15794 0.00002 -0.00002 0.00003 0.00002 2.15795 A64 1.99821 0.00001 -0.00008 0.00012 0.00004 1.99825 A65 2.12702 -0.00004 0.00010 -0.00015 -0.00005 2.12697 A66 2.09523 -0.00001 0.00006 -0.00007 -0.00002 2.09521 A67 2.06655 0.00000 -0.00002 0.00003 0.00001 2.06656 A68 2.12138 0.00001 -0.00004 0.00004 0.00000 2.12138 D1 -2.71633 -0.00011 -0.00821 0.00061 -0.00760 -2.72393 D2 -0.87363 0.00011 -0.00956 0.00044 -0.00913 -0.88275 D3 1.39325 0.00011 -0.01001 0.00061 -0.00939 1.38386 D4 -2.23489 0.00030 0.01515 0.00754 0.02269 -2.21220 D5 2.20229 0.00025 0.01542 0.00808 0.02350 2.22578 D6 -0.12434 0.00030 0.01464 0.00735 0.02199 -0.10235 D7 0.77699 -0.00004 0.00608 -0.01145 -0.00537 0.77163 D8 2.58162 -0.00009 0.00779 -0.00977 -0.00198 2.57964 D9 -1.40313 -0.00019 0.00871 -0.01010 -0.00139 -1.40452 D10 -1.66850 0.00001 0.01152 0.01343 0.02495 -1.64355 D11 2.74672 -0.00002 0.01121 0.01272 0.02391 2.77064 D12 0.53270 0.00020 0.01170 0.01347 0.02518 0.55788 D13 -0.50692 0.00027 0.00141 0.00567 0.00708 -0.49984 D14 1.36460 0.00013 0.00207 0.00582 0.00789 1.37249 D15 -2.68616 0.00001 0.00196 0.00546 0.00742 -2.67873 D16 -1.36971 -0.00016 -0.00300 -0.00614 -0.00914 -1.37885 D17 3.00014 -0.00010 -0.00324 -0.00681 -0.01005 2.99009 D18 0.79414 -0.00015 -0.00370 -0.00662 -0.01032 0.78382 D19 2.38721 -0.00015 -0.01727 -0.02086 -0.03814 2.34907 D20 0.28057 -0.00014 -0.01827 -0.02139 -0.03967 0.24090 D21 -1.81197 -0.00005 -0.01837 -0.02036 -0.03873 -1.85070 D22 -2.38342 0.00003 0.00283 0.00008 0.00292 -2.38051 D23 -0.42744 0.00005 0.00298 0.00054 0.00352 -0.42392 D24 1.76016 0.00003 0.00331 -0.00015 0.00316 1.76332 D25 -2.62954 0.00000 -0.00865 0.00498 -0.00367 -2.63321 D26 1.68011 -0.00000 -0.00855 0.00435 -0.00419 1.67592 D27 -0.48321 0.00004 -0.00886 0.00450 -0.00435 -0.48756 D28 -2.32293 -0.00001 0.00121 0.00503 0.00625 -2.31669 D29 -0.09584 0.00000 0.00109 0.00491 0.00601 -0.08984 D30 1.94473 0.00002 0.00091 0.00541 0.00631 1.95105 D31 2.50879 -0.00012 -0.00022 -0.00770 -0.00793 2.50086 D32 0.38389 -0.00002 -0.00123 -0.00645 -0.00768 0.37622 D33 -1.66587 -0.00001 -0.00096 -0.00726 -0.00823 -1.67410 D34 1.17263 0.00002 -0.00109 -0.00169 -0.00279 1.16985 D35 -0.96696 -0.00004 -0.00100 -0.00215 -0.00315 -0.97011 D36 -3.04260 -0.00001 -0.00116 -0.00192 -0.00308 -3.04567 D37 -1.85097 0.00004 -0.00275 -0.00229 -0.00504 -1.85601 D38 2.29262 -0.00003 -0.00266 -0.00275 -0.00541 2.28721 D39 0.21698 0.00001 -0.00281 -0.00252 -0.00533 0.21165 D40 0.09427 -0.00000 -0.00137 0.00018 -0.00119 0.09308 D41 -3.06442 0.00007 -0.00185 0.00138 -0.00047 -3.06488 D42 3.11668 -0.00003 0.00032 0.00079 0.00111 3.11779 D43 -0.04200 0.00004 -0.00016 0.00199 0.00183 -0.04017 D44 3.06407 -0.00003 0.00166 -0.00031 0.00135 3.06542 D45 -0.08436 -0.00003 0.00180 -0.00008 0.00172 -0.08265 D46 0.04221 -0.00001 -0.00000 -0.00091 -0.00092 0.04130 D47 -3.10622 -0.00001 0.00013 -0.00068 -0.00055 -3.10678 D48 -3.13519 0.00002 -0.00029 -0.00105 -0.00134 -3.13653 D49 0.02341 -0.00005 0.00019 -0.00225 -0.00206 0.02135 D50 -0.00841 0.00003 0.00021 -0.00007 0.00014 -0.00827 D51 -3.13299 -0.00004 0.00069 -0.00127 -0.00057 -3.13357 D52 3.13760 0.00005 -0.00004 0.00123 0.00119 3.13879 D53 -0.00152 0.00001 -0.00005 0.00118 0.00112 -0.00040 D54 0.01096 0.00004 -0.00055 0.00023 -0.00032 0.01064 D55 -3.12816 0.00000 -0.00056 0.00018 -0.00038 -3.12854 D56 1.19223 0.00006 0.00099 -0.00468 -0.00368 1.18855 D57 -3.03143 0.00003 0.00155 -0.00452 -0.00297 -3.03440 D58 -0.91872 0.00003 0.00121 -0.00408 -0.00287 -0.92159 D59 -2.98667 0.00004 0.00152 -0.00386 -0.00234 -2.98901 D60 -0.92715 0.00001 0.00208 -0.00371 -0.00163 -0.92878 D61 1.18556 0.00001 0.00173 -0.00326 -0.00153 1.18403 D62 -0.87044 0.00003 0.00243 -0.00390 -0.00148 -0.87192 D63 1.18908 0.00001 0.00298 -0.00375 -0.00077 1.18831 D64 -2.98140 0.00001 0.00264 -0.00330 -0.00066 -2.98206 D65 1.80237 0.00004 -0.00006 -0.00132 -0.00139 1.80099 D66 -0.22601 0.00001 -0.00048 -0.00131 -0.00179 -0.22780 D67 -2.34931 0.00002 -0.00004 -0.00151 -0.00155 -2.35086 D68 -2.32703 0.00000 0.00004 -0.00079 -0.00074 -2.32777 D69 1.92777 -0.00002 -0.00038 -0.00077 -0.00114 1.92662 D70 -0.19553 -0.00001 0.00007 -0.00098 -0.00091 -0.19644 D71 -0.26987 -0.00000 0.00033 -0.00146 -0.00114 -0.27101 D72 -2.29826 -0.00003 -0.00009 -0.00145 -0.00154 -2.29980 D73 1.86163 -0.00002 0.00035 -0.00165 -0.00130 1.86033 D74 -2.57743 0.00003 0.00071 0.00531 0.00603 -2.57141 D75 -0.50274 0.00001 0.00089 0.00531 0.00620 -0.49655 D76 1.55386 -0.00001 0.00103 0.00564 0.00667 1.56053 D77 1.60981 0.00006 0.00065 0.00570 0.00635 1.61616 D78 -2.59868 0.00004 0.00082 0.00570 0.00652 -2.59216 D79 -0.54208 0.00003 0.00096 0.00603 0.00699 -0.53508 D80 -0.51313 -0.00000 0.00101 0.00511 0.00612 -0.50700 D81 1.56156 -0.00002 0.00119 0.00511 0.00629 1.56786 D82 -2.66502 -0.00003 0.00133 0.00544 0.00677 -2.65825 D83 0.47538 0.00003 -0.00107 -0.00260 -0.00367 0.47171 D84 -1.56392 0.00000 -0.00058 -0.00287 -0.00346 -1.56738 D85 2.65220 -0.00000 -0.00080 -0.00287 -0.00368 2.64852 D86 2.47122 0.00002 -0.00079 -0.00208 -0.00287 2.46836 D87 0.43192 -0.00001 -0.00030 -0.00235 -0.00265 0.42927 D88 -1.63515 -0.00001 -0.00052 -0.00235 -0.00287 -1.63802 D89 -1.69731 0.00005 -0.00158 -0.00167 -0.00325 -1.70056 D90 2.54657 0.00002 -0.00109 -0.00194 -0.00303 2.54354 D91 0.47951 0.00002 -0.00131 -0.00194 -0.00325 0.47626 D92 -3.14130 -0.00002 -0.00014 0.00012 -0.00002 -3.14132 D93 -0.00747 -0.00003 -0.00032 -0.00023 -0.00055 -0.00802 D94 -0.00238 0.00003 -0.00012 0.00018 0.00005 -0.00233 D95 3.13145 0.00002 -0.00031 -0.00017 -0.00048 3.13097 D96 -0.01789 -0.00003 0.00015 -0.00025 -0.00010 -0.01799 D97 3.13171 -0.00002 0.00034 0.00011 0.00045 3.13216 D98 3.13103 -0.00002 0.00001 -0.00050 -0.00049 3.13054 D99 -0.00255 -0.00001 0.00020 -0.00014 0.00006 -0.00249 Item Value Threshold Converged? Maximum Force 0.000608 0.002500 YES RMS Force 0.000111 0.001667 YES Maximum Displacement 0.085017 0.010000 NO RMS Displacement 0.017831 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891897 0.000000 3 O 1.673783 1.621450 0.000000 4 O 1.591533 4.028305 2.503708 0.000000 5 O 1.591123 3.163855 2.552876 2.483098 0.000000 6 O 3.663470 1.594483 2.566085 4.928628 4.285237 7 O 4.102779 1.604888 2.519917 4.833275 4.369268 8 O 6.761389 8.465752 6.928655 5.462709 7.943740 9 O 5.334555 7.339706 5.816621 4.420532 6.717935 10 O 4.479198 6.504442 4.934596 2.911491 5.244859 11 O 1.475499 3.554052 2.609153 2.616623 2.654841 12 O 3.189493 1.482685 2.584118 4.462603 2.725539 13 O 6.152691 8.779639 7.208808 4.758832 6.702822 14 O 9.552003 11.815659 10.415223 8.099628 9.529465 15 N 6.643220 8.787057 7.242543 5.058909 7.179639 16 N 7.691292 10.135393 8.639747 6.221226 7.908669 17 C 2.647185 5.264046 3.692065 1.449325 3.675279 18 C 5.851842 7.836878 6.265871 4.300422 6.649848 19 C 3.787218 5.954370 4.334286 2.422657 4.896029 20 C 6.194971 8.278811 6.673720 4.791192 7.242694 21 C 5.025709 7.295121 5.687693 3.798962 6.190737 22 C 6.677298 9.124073 7.572269 5.170615 7.113574 23 C 8.602402 10.843744 9.401521 7.098905 8.712430 24 C 7.576850 9.486860 8.021629 5.991690 7.966227 25 C 8.483177 10.461059 9.036398 6.925266 8.685288 26 H 2.152682 2.646701 2.591953 3.308170 0.989896 27 H 3.696991 2.174601 2.584378 4.794782 4.641367 28 H 4.316226 2.165464 2.859865 4.862202 4.330748 29 H 6.574348 8.235583 6.725946 5.434194 7.885269 30 H 5.960995 8.080913 6.581435 5.123996 7.323369 31 H 7.957071 10.534901 9.057029 6.581378 8.104919 32 H 2.673131 5.280673 3.790290 2.089134 3.919206 33 H 3.239111 6.008323 4.502525 2.063102 3.882252 34 H 6.395366 8.050862 6.546058 4.878132 7.199326 35 H 3.746998 5.456171 3.882812 2.618388 5.022987 36 H 7.046968 9.276886 7.661113 5.641383 8.032602 37 H 5.197403 7.733317 6.138166 4.026769 6.232911 38 H 7.720645 9.356667 7.938753 6.156690 8.176505 39 H 9.298169 11.108268 9.744191 7.755213 9.431224 6 7 8 9 10 6 O 0.000000 7 O 2.494230 0.000000 8 O 8.880182 8.590512 0.000000 9 O 7.465899 7.890666 2.635682 0.000000 10 O 7.369048 6.808662 3.198713 3.549527 0.000000 11 O 3.711155 4.942670 7.058434 5.137608 5.241831 12 O 2.592060 2.633773 9.459830 8.273777 7.144393 13 O 9.547100 9.426035 4.341417 4.280345 3.028067 14 O 12.963280 12.153614 7.488042 8.541340 6.085988 15 N 9.712168 9.043286 3.586620 4.788262 2.355521 16 N 11.133845 10.605723 5.638308 6.336849 4.193544 17 C 5.907075 6.091586 4.570193 3.255938 2.408407 18 C 8.631427 8.042334 2.385476 3.621540 1.415523 19 C 6.563601 6.453536 3.103374 2.414677 1.429332 20 C 8.816552 8.599616 1.414589 2.467098 2.395173 21 C 7.712782 7.847072 2.426581 1.428175 2.374849 22 C 10.024258 9.600692 4.391433 4.977136 2.981551 23 C 11.947470 11.153704 6.300727 7.407187 4.919355 24 C 10.526743 9.564250 4.413601 6.020496 3.320573 25 C 11.581111 10.574345 5.675548 7.186811 4.470028 26 H 3.794158 3.912028 8.712151 7.468059 6.090411 27 H 0.971807 2.850857 8.227178 6.781100 7.019831 28 H 3.370657 0.972558 8.687520 8.203838 6.690136 29 H 8.483008 8.431566 0.976941 1.976975 3.622933 30 H 8.121808 8.727223 3.178712 0.969303 4.297707 31 H 11.504279 11.130424 6.335003 6.726534 4.869372 32 H 5.642449 6.266765 4.909621 3.010399 3.349594 33 H 6.753801 6.892911 4.986863 3.833141 2.587026 34 H 8.861745 8.039333 2.335918 4.182130 2.066232 35 H 5.952354 5.797390 3.075177 2.447728 2.078905 36 H 9.807167 9.657092 2.079256 3.064850 3.238522 37 H 8.165947 8.449419 3.317147 2.091208 2.883886 38 H 10.387892 9.260084 4.227779 6.137341 3.444483 39 H 12.284203 11.102653 6.428624 8.127342 5.326128 11 12 13 14 15 11 O 0.000000 12 O 3.885545 0.000000 13 O 6.493132 9.147508 0.000000 14 O 10.324188 11.935811 4.569427 0.000000 15 N 7.347413 9.305397 2.307555 4.061670 0.000000 16 N 8.310310 10.371259 2.283970 2.286956 2.334815 17 C 3.012310 5.772745 3.654654 7.562194 4.355929 18 C 6.496924 8.538985 2.798705 5.528266 1.469434 19 C 4.224649 6.704637 3.377114 7.208867 3.473529 20 C 6.506298 9.092468 2.930749 6.419801 2.563876 21 C 5.119765 8.070388 2.943472 7.161816 3.459309 22 C 7.235055 9.494166 1.223233 3.591460 1.400081 23 C 9.374893 11.066172 3.619255 1.218546 2.846220 24 C 8.437416 9.976913 3.548985 3.576352 1.383109 25 C 9.368822 10.812865 4.070173 2.395768 2.408680 26 H 3.045894 1.852708 7.683553 10.432324 8.083893 27 H 3.602501 3.396204 9.224911 12.812760 9.373608 28 H 5.373330 2.802365 9.340708 11.734442 8.817667 29 H 6.692323 9.290698 4.747484 8.283897 4.367964 30 H 5.585665 8.963868 4.413293 8.772844 5.242225 31 H 8.469382 10.678211 2.470878 2.482309 3.241226 32 H 2.465441 5.834985 4.241315 8.433151 5.221684 33 H 3.609928 6.303289 2.962255 6.791535 4.036322 34 H 7.137037 8.846166 3.843345 5.920203 2.052350 35 H 4.185494 6.408271 4.435828 8.110676 4.232589 36 H 7.278362 10.029338 2.700241 6.022845 2.635918 37 H 5.169782 8.352962 2.326350 6.829661 3.579062 38 H 8.645512 9.951514 4.385112 4.508392 2.081545 39 H 10.263212 11.449811 5.151738 2.704337 3.389508 16 17 18 19 20 16 N 0.000000 17 C 5.469175 0.000000 18 C 3.694308 3.578588 0.000000 19 C 5.118707 1.514499 2.347088 0.000000 20 C 4.402392 3.727440 1.546194 2.413455 0.000000 21 C 4.954253 2.535272 2.434016 1.537345 1.548679 22 C 1.378922 4.294103 2.475621 3.798472 3.093912 23 C 1.414307 6.528153 4.312584 6.062398 5.245729 24 C 2.675242 5.516175 2.467409 4.618546 3.691980 25 C 2.385678 6.478669 3.731620 5.765564 4.864804 26 H 8.864666 4.557947 7.504687 5.719644 8.099263 27 H 10.907146 5.604441 8.203832 6.113393 8.260747 28 H 10.327886 6.202481 7.921115 6.537114 8.643098 29 H 6.318392 4.489774 3.103097 3.122651 1.920387 30 H 6.542997 3.846488 4.242946 3.207032 2.920489 31 H 1.014267 5.769768 4.493738 5.626152 5.023652 32 H 6.263568 1.093679 4.370523 2.149129 4.170914 33 H 4.710547 1.093197 3.627214 2.146880 3.892731 34 H 4.386066 4.369904 1.094367 3.029918 2.144814 35 H 6.094083 2.150909 2.907250 1.099176 2.889836 36 H 4.041084 4.466763 2.204034 3.336569 1.096965 37 H 4.552050 2.610921 2.959981 2.180626 2.180150 38 H 3.757018 5.812450 2.579373 4.754100 3.841007 39 H 3.376631 7.420940 4.592219 6.674968 5.765309 21 22 23 24 25 21 C 0.000000 22 C 3.585566 0.000000 23 C 6.029269 2.518673 0.000000 24 C 4.753666 2.418787 2.429706 0.000000 25 C 5.864976 2.847014 1.454875 1.349387 0.000000 26 H 7.041941 8.075014 9.625350 8.821918 9.549957 27 H 7.162259 9.728775 11.751227 10.231210 11.349910 28 H 8.002068 9.407971 10.774883 9.222547 10.164654 29 H 2.312215 5.013387 7.102042 5.308714 6.566243 30 H 1.962699 5.239067 7.691102 6.519793 7.605875 31 H 5.377189 2.028749 2.072104 3.689414 3.306032 32 H 2.727160 5.065387 7.414944 6.455751 7.431791 33 H 2.843147 3.669594 5.840981 5.213777 6.000952 34 H 3.235340 3.338503 4.712446 2.462257 3.811332 35 H 2.157628 4.773003 6.936246 5.233288 6.469872 36 H 2.215558 2.873055 4.922311 3.734584 4.718912 37 H 1.090398 3.269168 5.785602 4.955202 5.888984 38 H 5.003845 3.359752 3.432024 1.084517 2.131249 39 H 6.839845 3.928574 2.187177 2.125549 1.081624 26 27 28 29 30 26 H 0.000000 27 H 4.333505 0.000000 28 H 3.898330 3.766604 0.000000 29 H 8.618259 7.766215 8.637127 0.000000 30 H 8.090871 7.430025 9.072011 2.502627 0.000000 31 H 9.073555 11.304748 10.877276 6.929964 6.822028 32 H 4.717010 5.266213 6.533717 4.616011 3.453437 33 H 4.847743 6.540114 6.912535 5.032314 4.263224 34 H 7.984212 8.411608 7.876091 3.185139 4.877615 35 H 5.716555 5.411799 5.959926 2.935315 3.384315 36 H 8.929996 9.255193 9.689922 2.565880 3.199314 37 H 7.138831 7.678787 8.593285 3.241837 2.186842 38 H 8.969411 10.064376 8.902046 5.160644 6.733598 39 H 10.253371 12.075448 10.627195 7.358270 8.579719 31 32 33 34 35 31 H 0.000000 32 H 6.469794 0.000000 33 H 4.887518 1.792924 0.000000 34 H 5.284102 5.163880 4.561595 0.000000 35 H 6.665049 2.534894 3.052540 3.252177 0.000000 36 H 4.575710 4.852537 4.423307 2.818113 3.935255 37 H 4.785787 2.708002 2.541588 3.934867 3.033050 38 H 4.770689 6.755044 5.698827 2.100651 5.155077 39 H 4.219544 8.403710 6.982382 4.472269 7.297280 36 37 38 39 36 H 0.000000 37 H 2.395640 0.000000 38 H 4.064385 5.418207 0.000000 39 H 5.642731 6.929354 2.487832 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.778748 -0.429980 -0.975140 2 15 0 -5.121174 -0.590260 0.713178 3 8 0 -3.587814 -0.128542 0.458770 4 8 0 -1.273260 -0.384602 -0.460920 5 8 0 -3.021510 -1.986643 -1.197713 6 8 0 -6.024488 0.664713 0.324024 7 8 0 -5.223835 -0.607049 2.314692 8 8 0 2.422573 3.194082 1.376206 9 8 0 0.804074 3.511284 -0.679679 10 8 0 1.325718 0.272233 0.675153 11 8 0 -3.157488 0.531136 -2.028663 12 8 0 -5.464344 -1.845631 0.002803 13 8 0 3.311895 0.169121 -1.608191 14 8 0 6.419894 -2.912890 -0.296244 15 7 0 3.651910 -0.097949 0.658496 16 7 0 4.856214 -1.355820 -0.896745 17 6 0 -0.293780 0.474415 -1.095941 18 6 0 2.578016 0.842434 1.007305 19 6 0 0.507062 1.202794 -0.036779 20 6 0 2.649719 2.242298 0.354651 21 6 0 1.462879 2.244752 -0.640241 22 6 0 3.892312 -0.391865 -0.689111 23 6 0 5.599074 -2.085777 0.060116 24 6 0 4.316366 -0.782462 1.659961 25 6 0 5.253703 -1.724659 1.426489 26 1 0 -3.964829 -2.225955 -1.016676 27 1 0 -5.578776 1.519180 0.449067 28 1 0 -4.826361 -1.408444 2.696331 29 1 0 1.810096 3.848952 0.988353 30 1 0 1.162832 4.019372 -1.423108 31 1 0 5.044907 -1.572618 -1.869438 32 1 0 -0.800913 1.196569 -1.742040 33 1 0 0.369192 -0.160869 -1.689204 34 1 0 2.653694 0.981967 2.090099 35 1 0 -0.174492 1.711321 0.659692 36 1 0 3.614264 2.414238 -0.138727 37 1 0 1.801198 1.938077 -1.630422 38 1 0 4.028929 -0.497757 2.666191 39 1 0 5.758786 -2.233335 2.236458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3467131 0.0775313 0.0718296 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2765.1331098612 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45167144 A.U. after 10 cycles Convg = 0.7665D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001443671 RMS 0.000194727 Step number 43 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 9.89D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00082 0.00215 0.00239 0.00337 0.00352 Eigenvalues --- 0.00537 0.00890 0.01145 0.01495 0.01796 Eigenvalues --- 0.02464 0.02597 0.02619 0.02666 0.02790 Eigenvalues --- 0.02805 0.02877 0.02986 0.03482 0.03633 Eigenvalues --- 0.03772 0.04233 0.04619 0.05228 0.05373 Eigenvalues --- 0.05394 0.05436 0.05722 0.05805 0.05963 Eigenvalues --- 0.06160 0.06603 0.06708 0.07626 0.07923 Eigenvalues --- 0.08665 0.10719 0.11736 0.13420 0.13967 Eigenvalues --- 0.14639 0.14947 0.15138 0.15574 0.15699 Eigenvalues --- 0.15917 0.15987 0.16007 0.16036 0.16195 Eigenvalues --- 0.16312 0.16706 0.17272 0.17990 0.18446 Eigenvalues --- 0.19544 0.19886 0.20900 0.21642 0.21992 Eigenvalues --- 0.22096 0.22438 0.22630 0.23612 0.24129 Eigenvalues --- 0.24535 0.24814 0.25031 0.25636 0.27057 Eigenvalues --- 0.28087 0.28715 0.30786 0.33649 0.33919 Eigenvalues --- 0.34233 0.34298 0.34349 0.34821 0.37133 Eigenvalues --- 0.37502 0.38946 0.41751 0.45093 0.45594 Eigenvalues --- 0.48542 0.49290 0.50066 0.51124 0.51698 Eigenvalues --- 0.52515 0.53047 0.54527 0.56956 0.60964 Eigenvalues --- 0.61064 0.62763 0.65603 0.75807 0.77118 Eigenvalues --- 0.78116 0.80869 0.89201 0.92458 0.93691 Eigenvalues --- 0.95117 0.95945 0.99566 1.00207 1.02667 Eigenvalues --- 1.601691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.11367 -1.03785 0.19938 -0.28630 -0.12976 DIIS coeff's: 0.14086 Cosine: 0.942 > 0.500 Length: 0.717 GDIIS step was calculated using 6 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.03841242 RMS(Int)= 0.00050578 Iteration 2 RMS(Cart)= 0.00277980 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16299 0.00029 0.00244 0.00111 0.00355 3.16654 R2 3.00756 -0.00009 -0.00165 -0.00072 -0.00237 3.00519 R3 3.00679 0.00009 -0.00134 -0.00098 -0.00232 3.00447 R4 2.78829 0.00019 0.00026 0.00027 0.00053 2.78882 R5 3.06410 0.00108 -0.00179 -0.00000 -0.00179 3.06231 R6 3.01314 -0.00061 0.00167 -0.00034 0.00133 3.01447 R7 3.03280 -0.00070 0.00119 -0.00053 0.00066 3.03346 R8 2.80187 0.00034 0.00004 0.00057 0.00061 2.80248 R9 2.73883 0.00002 0.00095 0.00022 0.00118 2.74000 R10 1.87063 0.00079 -0.00117 0.00084 -0.00033 1.87030 R11 1.83645 0.00007 0.00000 0.00007 0.00008 1.83652 R12 1.83787 0.00004 0.00004 0.00004 0.00008 1.83795 R13 2.67319 0.00040 -0.00074 0.00032 -0.00042 2.67277 R14 1.84615 0.00012 0.00007 0.00012 0.00019 1.84634 R15 2.69886 0.00001 -0.00016 0.00009 -0.00008 2.69878 R16 1.83172 0.00005 0.00012 0.00006 0.00018 1.83190 R17 2.67495 -0.00004 -0.00079 -0.00060 -0.00139 2.67356 R18 2.70105 0.00028 -0.00045 0.00068 0.00023 2.70128 R19 2.31157 0.00006 0.00007 0.00016 0.00022 2.31180 R20 2.30272 0.00001 -0.00007 -0.00003 -0.00009 2.30263 R21 2.77683 0.00017 0.00030 0.00083 0.00112 2.77795 R22 2.64577 -0.00006 0.00029 -0.00023 0.00006 2.64583 R23 2.61370 0.00000 -0.00022 -0.00013 -0.00035 2.61335 R24 2.60578 0.00007 -0.00028 -0.00003 -0.00031 2.60548 R25 2.67265 0.00001 0.00027 0.00010 0.00037 2.67302 R26 1.91669 0.00000 0.00003 -0.00000 0.00003 1.91672 R27 2.86199 -0.00007 0.00089 0.00012 0.00101 2.86300 R28 2.06675 0.00001 -0.00014 0.00005 -0.00009 2.06667 R29 2.06584 0.00003 -0.00042 -0.00020 -0.00062 2.06522 R30 2.92188 -0.00013 0.00027 -0.00027 0.00000 2.92189 R31 2.06805 -0.00001 -0.00001 -0.00005 -0.00006 2.06800 R32 2.90516 0.00002 0.00016 0.00022 0.00037 2.90553 R33 2.07714 -0.00005 0.00018 -0.00019 -0.00001 2.07713 R34 2.92658 -0.00012 0.00072 0.00025 0.00097 2.92755 R35 2.07296 -0.00006 0.00027 -0.00004 0.00023 2.07319 R36 2.06055 0.00001 -0.00001 0.00002 0.00001 2.06057 R37 2.74932 0.00008 -0.00010 0.00009 -0.00002 2.74930 R38 2.54997 0.00001 0.00005 0.00003 0.00009 2.55006 R39 2.04944 0.00001 0.00004 0.00001 0.00005 2.04949 R40 2.04397 -0.00001 0.00002 -0.00003 -0.00000 2.04397 A1 1.74702 -0.00055 0.00643 0.00119 0.00763 1.75465 A2 1.79495 0.00049 -0.00198 -0.00056 -0.00254 1.79241 A3 1.95013 0.00019 -0.00505 -0.00082 -0.00587 1.94426 A4 1.78996 0.00030 -0.00400 0.00044 -0.00355 1.78641 A5 2.04309 -0.00019 0.00184 -0.00073 0.00112 2.04421 A6 2.09236 -0.00023 0.00309 0.00063 0.00371 2.09607 A7 1.84765 -0.00009 0.00037 0.00019 0.00056 1.84821 A8 1.79266 -0.00027 0.00078 0.00003 0.00081 1.79347 A9 1.96579 0.00045 -0.00123 -0.00044 -0.00167 1.96412 A10 1.78805 0.00015 0.00092 0.00090 0.00182 1.78986 A11 2.00242 -0.00008 0.00075 0.00006 0.00080 2.00323 A12 2.04254 -0.00019 -0.00131 -0.00060 -0.00191 2.04064 A13 2.14153 0.00144 -0.01078 0.00053 -0.01025 2.13128 A14 2.11135 0.00014 0.00200 0.00117 0.00318 2.11453 A15 1.93513 0.00016 0.00057 0.00220 0.00276 1.93789 A16 1.98319 -0.00003 -0.00054 -0.00010 -0.00064 1.98254 A17 1.95418 -0.00007 -0.00110 -0.00025 -0.00135 1.95283 A18 1.83899 0.00017 0.00007 -0.00032 -0.00025 1.83874 A19 1.89157 0.00005 -0.00008 -0.00003 -0.00011 1.89145 A20 1.94049 -0.00013 0.00142 0.00079 0.00213 1.94263 A21 2.08095 0.00010 -0.00033 0.00011 -0.00022 2.08073 A22 2.08971 -0.00010 0.00064 -0.00006 0.00058 2.09029 A23 2.10662 -0.00000 0.00005 -0.00001 0.00003 2.10665 A24 2.24733 -0.00001 0.00002 -0.00008 -0.00006 2.24726 A25 2.00852 0.00000 0.00016 0.00010 0.00026 2.00878 A26 2.02727 0.00001 -0.00015 -0.00001 -0.00016 2.02711 A27 1.91346 0.00010 0.00174 0.00186 0.00360 1.91706 A28 1.91434 -0.00005 0.00009 -0.00002 0.00007 1.91441 A29 1.87884 -0.00004 -0.00361 -0.00187 -0.00548 1.87336 A30 1.91854 -0.00005 0.00108 -0.00032 0.00076 1.91930 A31 1.91594 0.00005 -0.00025 0.00024 -0.00000 1.91593 A32 1.92232 -0.00001 0.00087 0.00010 0.00096 1.92328 A33 1.91034 -0.00012 0.00103 0.00042 0.00146 1.91180 A34 1.88250 0.00010 0.00017 0.00035 0.00050 1.88300 A35 1.92272 0.00002 -0.00077 -0.00010 -0.00086 1.92186 A36 2.03232 0.00005 -0.00089 -0.00024 -0.00112 2.03120 A37 1.83996 -0.00000 -0.00006 -0.00054 -0.00061 1.83935 A38 1.87444 -0.00005 0.00045 0.00008 0.00053 1.87497 A39 1.91568 0.00005 -0.00110 0.00058 -0.00050 1.91518 A40 1.85529 -0.00001 0.00147 0.00060 0.00202 1.85732 A41 1.91850 -0.00004 -0.00037 -0.00117 -0.00153 1.91698 A42 1.96081 -0.00007 0.00013 -0.00089 -0.00074 1.96007 A43 1.91533 0.00006 0.00007 0.00019 0.00025 1.91557 A44 1.89723 -0.00000 -0.00017 0.00067 0.00050 1.89773 A45 1.87223 -0.00007 0.00070 0.00060 0.00131 1.87353 A46 1.91750 0.00005 0.00032 0.00003 0.00035 1.91785 A47 1.93963 0.00001 -0.00012 -0.00036 -0.00048 1.93915 A48 1.81014 0.00005 0.00021 0.00014 0.00033 1.81047 A49 1.95253 0.00002 -0.00079 -0.00014 -0.00092 1.95161 A50 1.96564 -0.00005 -0.00025 -0.00019 -0.00043 1.96521 A51 1.90191 0.00005 -0.00096 0.00005 -0.00089 1.90101 A52 1.95267 -0.00005 0.00025 -0.00029 -0.00002 1.95264 A53 1.94708 -0.00002 -0.00017 -0.00048 -0.00066 1.94642 A54 1.79592 0.00001 0.00081 0.00074 0.00150 1.79742 A55 1.93772 0.00002 -0.00004 -0.00009 -0.00012 1.93759 A56 1.92319 -0.00002 0.00017 0.00016 0.00034 1.92353 A57 2.14772 0.00003 -0.00017 -0.00009 -0.00026 2.14746 A58 2.14022 -0.00005 0.00020 -0.00006 0.00014 2.14036 A59 1.99513 0.00002 -0.00003 0.00014 0.00012 1.99525 A60 2.10166 0.00001 -0.00015 0.00001 -0.00014 2.10153 A61 2.21811 0.00001 0.00016 0.00002 0.00019 2.21829 A62 1.96341 -0.00001 -0.00002 -0.00003 -0.00005 1.96336 A63 2.15795 0.00002 0.00001 0.00008 0.00009 2.15804 A64 1.99825 0.00001 -0.00001 0.00008 0.00006 1.99831 A65 2.12697 -0.00003 0.00001 -0.00015 -0.00015 2.12682 A66 2.09521 -0.00001 0.00002 -0.00006 -0.00004 2.09517 A67 2.06656 0.00000 0.00001 -0.00000 0.00000 2.06657 A68 2.12138 0.00001 -0.00003 0.00006 0.00003 2.12141 D1 -2.72393 -0.00034 -0.01530 0.00051 -0.01479 -2.73872 D2 -0.88275 -0.00006 -0.01816 0.00118 -0.01700 -0.89975 D3 1.38386 0.00012 -0.01891 0.00105 -0.01784 1.36602 D4 -2.21220 0.00055 0.03744 0.01354 0.05096 -2.16125 D5 2.22578 0.00011 0.03869 0.01368 0.05238 2.27816 D6 -0.10235 0.00030 0.03665 0.01299 0.04965 -0.05269 D7 0.77163 0.00016 0.00214 -0.01777 -0.01564 0.75599 D8 2.57964 -0.00020 0.00727 -0.01654 -0.00926 2.57038 D9 -1.40452 -0.00036 0.00850 -0.01663 -0.00812 -1.41264 D10 -1.64355 -0.00005 0.03401 0.01708 0.05109 -1.59246 D11 2.77064 -0.00009 0.03261 0.01603 0.04864 2.81927 D12 0.55788 0.00007 0.03441 0.01701 0.05142 0.60930 D13 -0.49984 0.00043 0.00829 0.01030 0.01859 -0.48125 D14 1.37249 0.00015 0.00959 0.01072 0.02032 1.39280 D15 -2.67873 -0.00003 0.00910 0.01068 0.01977 -2.65896 D16 -1.37885 -0.00026 -0.01396 -0.00554 -0.01950 -1.39835 D17 2.99009 -0.00012 -0.01489 -0.00604 -0.02093 2.96916 D18 0.78382 -0.00001 -0.01574 -0.00644 -0.02218 0.76164 D19 2.34907 -0.00016 -0.05549 -0.02929 -0.08478 2.26429 D20 0.24090 -0.00014 -0.05798 -0.03006 -0.08804 0.15286 D21 -1.85070 -0.00007 -0.05693 -0.02905 -0.08598 -1.93669 D22 -2.38051 0.00004 0.00531 0.00520 0.01053 -2.36998 D23 -0.42392 0.00008 0.00607 0.00569 0.01176 -0.41217 D24 1.76332 0.00006 0.00590 0.00521 0.01111 1.77443 D25 -2.63321 0.00003 -0.01008 0.00205 -0.00805 -2.64126 D26 1.67592 0.00001 -0.01064 0.00129 -0.00933 1.66659 D27 -0.48756 0.00008 -0.01092 0.00166 -0.00926 -0.49682 D28 -2.31669 -0.00005 0.00824 0.00543 0.01368 -2.30301 D29 -0.08984 0.00001 0.00794 0.00565 0.01361 -0.07623 D30 1.95105 0.00001 0.00816 0.00590 0.01406 1.96510 D31 2.50086 -0.00009 -0.00948 -0.00725 -0.01674 2.48412 D32 0.37622 -0.00003 -0.00990 -0.00687 -0.01678 0.35943 D33 -1.67410 -0.00000 -0.01032 -0.00739 -0.01772 -1.69181 D34 1.16985 0.00004 -0.00383 -0.00158 -0.00543 1.16442 D35 -0.97011 -0.00003 -0.00425 -0.00222 -0.00646 -0.97657 D36 -3.04567 0.00000 -0.00425 -0.00179 -0.00604 -3.05171 D37 -1.85601 0.00007 -0.00734 -0.00199 -0.00935 -1.86536 D38 2.28721 -0.00001 -0.00776 -0.00263 -0.01038 2.27683 D39 0.21165 0.00003 -0.00777 -0.00220 -0.00996 0.20169 D40 0.09308 0.00002 -0.00219 0.00131 -0.00088 0.09220 D41 -3.06488 0.00006 -0.00173 0.00112 -0.00062 -3.06550 D42 3.11779 -0.00001 0.00140 0.00172 0.00312 3.12091 D43 -0.04017 0.00003 0.00185 0.00153 0.00338 -0.03679 D44 3.06542 -0.00002 0.00257 -0.00011 0.00246 3.06789 D45 -0.08265 -0.00003 0.00305 -0.00036 0.00269 -0.07995 D46 0.04130 -0.00000 -0.00096 -0.00054 -0.00150 0.03979 D47 -3.10678 -0.00002 -0.00049 -0.00078 -0.00127 -3.10805 D48 -3.13653 0.00001 -0.00164 -0.00235 -0.00399 -3.14053 D49 0.02135 -0.00003 -0.00209 -0.00216 -0.00425 0.01710 D50 -0.00827 0.00002 0.00033 -0.00079 -0.00046 -0.00872 D51 -3.13357 -0.00002 -0.00012 -0.00060 -0.00071 -3.13428 D52 3.13879 0.00004 0.00132 0.00122 0.00253 3.14132 D53 -0.00040 0.00001 0.00119 0.00154 0.00273 0.00233 D54 0.01064 0.00004 -0.00068 -0.00036 -0.00104 0.00960 D55 -3.12854 -0.00000 -0.00081 -0.00004 -0.00085 -3.12939 D56 1.18855 0.00006 -0.00330 -0.00984 -0.01313 1.17543 D57 -3.03440 0.00004 -0.00211 -0.00927 -0.01139 -3.04580 D58 -0.92159 0.00004 -0.00219 -0.00888 -0.01108 -0.93267 D59 -2.98901 0.00003 -0.00140 -0.00889 -0.01027 -2.99928 D60 -0.92878 0.00001 -0.00021 -0.00831 -0.00854 -0.93732 D61 1.18403 0.00001 -0.00030 -0.00793 -0.00822 1.17581 D62 -0.87192 0.00002 0.00021 -0.00882 -0.00859 -0.88051 D63 1.18831 -0.00000 0.00140 -0.00824 -0.00686 1.18145 D64 -2.98206 -0.00000 0.00131 -0.00786 -0.00654 -2.98861 D65 1.80099 0.00005 -0.00186 -0.00177 -0.00363 1.79736 D66 -0.22780 0.00000 -0.00262 -0.00212 -0.00474 -0.23254 D67 -2.35086 0.00003 -0.00203 -0.00190 -0.00393 -2.35479 D68 -2.32777 0.00001 -0.00099 -0.00110 -0.00209 -2.32987 D69 1.92662 -0.00004 -0.00175 -0.00146 -0.00320 1.92342 D70 -0.19644 -0.00002 -0.00116 -0.00124 -0.00240 -0.19883 D71 -0.27101 0.00001 -0.00129 -0.00188 -0.00317 -0.27417 D72 -2.29980 -0.00004 -0.00205 -0.00224 -0.00427 -2.30407 D73 1.86033 -0.00002 -0.00146 -0.00202 -0.00347 1.85686 D74 -2.57141 0.00005 0.00752 0.00510 0.01263 -2.55878 D75 -0.49655 0.00002 0.00780 0.00518 0.01298 -0.48357 D76 1.56053 0.00002 0.00842 0.00573 0.01415 1.57468 D77 1.61616 0.00003 0.00785 0.00452 0.01237 1.62853 D78 -2.59216 0.00001 0.00813 0.00459 0.01272 -2.57944 D79 -0.53508 0.00000 0.00875 0.00514 0.01389 -0.52120 D80 -0.50700 -0.00001 0.00780 0.00440 0.01219 -0.49481 D81 1.56786 -0.00003 0.00807 0.00448 0.01254 1.58040 D82 -2.65825 -0.00003 0.00869 0.00503 0.01371 -2.64454 D83 0.47171 0.00008 -0.00475 -0.00219 -0.00694 0.46477 D84 -1.56738 0.00004 -0.00420 -0.00253 -0.00673 -1.57411 D85 2.64852 0.00001 -0.00466 -0.00290 -0.00756 2.64096 D86 2.46836 0.00004 -0.00370 -0.00142 -0.00512 2.46323 D87 0.42927 -0.00000 -0.00315 -0.00176 -0.00492 0.42435 D88 -1.63802 -0.00003 -0.00361 -0.00213 -0.00574 -1.64376 D89 -1.70056 0.00007 -0.00466 -0.00160 -0.00626 -1.70682 D90 2.54354 0.00002 -0.00411 -0.00194 -0.00605 2.53749 D91 0.47626 -0.00000 -0.00457 -0.00231 -0.00688 0.46938 D92 -3.14132 -0.00002 -0.00017 0.00007 -0.00010 -3.14142 D93 -0.00802 -0.00002 -0.00088 0.00015 -0.00073 -0.00875 D94 -0.00233 0.00002 -0.00003 -0.00028 -0.00031 -0.00264 D95 3.13097 0.00002 -0.00074 -0.00020 -0.00094 3.13003 D96 -0.01799 -0.00003 -0.00002 -0.00013 -0.00014 -0.01814 D97 3.13216 -0.00002 0.00071 -0.00021 0.00050 3.13267 D98 3.13054 -0.00001 -0.00053 0.00013 -0.00039 3.13015 D99 -0.00249 -0.00001 0.00020 0.00005 0.00025 -0.00223 Item Value Threshold Converged? Maximum Force 0.001444 0.002500 YES RMS Force 0.000195 0.001667 YES Maximum Displacement 0.191084 0.010000 NO RMS Displacement 0.038702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884592 0.000000 3 O 1.675663 1.620504 0.000000 4 O 1.590277 4.034031 2.512201 0.000000 5 O 1.589895 3.158235 2.550844 2.477626 0.000000 6 O 3.626843 1.595188 2.566426 4.914464 4.246910 7 O 4.110150 1.605235 2.520263 4.865358 4.392769 8 O 6.730074 8.366553 6.844772 5.476875 7.945140 9 O 5.305636 7.256965 5.754466 4.432528 6.711073 10 O 4.456280 6.435660 4.860003 2.907875 5.261937 11 O 1.475781 3.530421 2.605806 2.616666 2.656843 12 O 3.191619 1.483009 2.582148 4.461273 2.720555 13 O 6.130905 8.727637 7.147444 4.713319 6.723811 14 O 9.550789 11.789736 10.366056 8.065343 9.583776 15 N 6.625287 8.725306 7.171637 5.040001 7.208776 16 N 7.679849 10.095421 8.582487 6.180283 7.947830 17 C 2.648979 5.249424 3.678993 1.449948 3.693463 18 C 5.827635 7.760364 6.187225 4.295967 6.667198 19 C 3.758861 5.887527 4.269735 2.426670 4.897885 20 C 6.170385 8.198260 6.599475 4.792727 7.254933 21 C 5.004950 7.227874 5.628665 3.802326 6.200701 22 C 6.660298 9.073170 7.509078 5.133854 7.143896 23 C 8.597525 10.808924 9.346935 7.068090 8.761629 24 C 7.566504 9.431708 7.954980 5.982105 8.006063 25 C 8.478399 10.418393 8.977138 6.909075 8.734152 26 H 2.153331 2.635608 2.584588 3.302100 0.989720 27 H 3.642400 2.174854 2.579981 4.769156 4.590484 28 H 4.346462 2.164908 2.869107 4.919490 4.379112 29 H 6.534271 8.126075 6.637717 5.445538 7.872981 30 H 5.945010 8.012297 6.533969 5.138301 7.328650 31 H 7.946250 10.501453 9.004843 6.531985 8.143456 32 H 2.667914 5.264549 3.786008 2.089694 3.917759 33 H 3.272233 6.023512 4.510833 2.059377 3.941676 34 H 6.368605 7.963570 6.460127 4.883397 7.212340 35 H 3.692412 5.355396 3.790776 2.628167 4.994941 36 H 7.026765 9.202856 7.591943 5.636669 8.051210 37 H 5.190627 7.688201 6.097485 4.023780 6.258337 38 H 7.710429 9.295089 7.869338 6.160168 8.214397 39 H 9.296938 11.068893 9.687212 7.744758 9.484749 6 7 8 9 10 6 O 0.000000 7 O 2.496868 0.000000 8 O 8.749451 8.477981 0.000000 9 O 7.342972 7.799221 2.634398 0.000000 10 O 7.276415 6.743269 3.197445 3.546916 0.000000 11 O 3.640519 4.919498 7.011317 5.091556 5.217079 12 O 2.593598 2.632808 9.387853 8.218768 7.098141 13 O 9.461606 9.375792 4.346075 4.279730 3.023280 14 O 12.909490 12.133751 7.487671 8.538862 6.089971 15 N 9.623842 8.981946 3.588045 4.786901 2.356630 16 N 11.063957 10.569724 5.640651 6.335265 4.193763 17 C 5.862365 6.088788 4.576195 3.262222 2.408522 18 C 8.528934 7.963256 2.386447 3.620330 1.414787 19 C 6.467452 6.392174 3.109825 2.414040 1.429454 20 C 8.703375 8.511245 1.414367 2.467480 2.395029 21 C 7.609146 7.775939 2.427133 1.428135 2.376902 22 C 9.943051 9.552034 4.394606 4.976092 2.980267 23 C 11.885194 11.123629 6.300626 7.405006 4.923163 24 C 10.448016 9.510171 4.411617 6.018290 3.326219 25 C 11.514138 10.535111 5.673439 7.184334 4.476107 26 H 3.757626 3.923108 8.688654 7.444973 6.086682 27 H 0.971847 2.863027 8.076686 6.631248 6.907084 28 H 3.371137 0.972601 8.613179 8.150389 6.660552 29 H 8.339082 8.307301 0.977039 1.973024 3.615640 30 H 8.010159 8.646267 3.168911 0.969398 4.297850 31 H 11.439070 11.101458 6.338350 6.725366 4.868544 32 H 5.592838 6.260412 4.920764 3.023176 3.350708 33 H 6.736197 6.915832 4.984493 3.836158 2.590433 34 H 8.752818 7.946387 2.338550 4.182359 2.064963 35 H 5.824320 5.703692 3.091991 2.443956 2.077920 36 H 9.698424 9.573832 2.078818 3.067732 3.239086 37 H 8.081219 8.401248 3.316245 2.090724 2.892740 38 H 10.305789 9.197589 4.224015 6.135200 3.451632 39 H 12.222470 11.067271 6.425170 8.124572 5.333500 11 12 13 14 15 11 O 0.000000 12 O 3.890603 0.000000 13 O 6.483863 9.126859 0.000000 14 O 10.337111 11.941508 4.569524 0.000000 15 N 7.332665 9.270724 2.307527 4.061608 0.000000 16 N 8.312767 10.362601 2.284014 2.286999 2.334795 17 C 3.014860 5.772478 3.617000 7.539362 4.341350 18 C 6.469221 8.488005 2.798549 5.528965 1.470028 19 C 4.187927 6.658921 3.360033 7.203476 3.470458 20 C 6.474237 9.041052 2.935301 6.417809 2.563492 21 C 5.090910 8.031424 2.939643 7.158594 3.458042 22 C 7.228410 9.473433 1.223350 3.591327 1.400115 23 C 9.381437 11.061561 3.619466 1.218497 2.846219 24 C 8.428387 9.947078 3.548890 3.576383 1.382923 25 C 9.369254 10.797081 4.070265 2.395829 2.408611 26 H 3.053209 1.844124 7.698089 10.481275 8.096022 27 H 3.500248 3.394120 9.108181 12.728599 9.261193 28 H 5.375569 2.793088 9.327392 11.750041 8.792690 29 H 6.633359 9.208539 4.750175 8.282826 4.367275 30 H 5.556847 8.926006 4.418278 8.770366 5.240181 31 H 8.476752 10.677949 2.471175 2.482185 3.241317 32 H 2.458574 5.831704 4.209622 8.412218 5.211456 33 H 3.653303 6.340518 2.914262 6.761623 4.014858 34 H 7.102824 8.781485 3.843568 5.919983 2.052380 35 H 4.111682 6.326019 4.422717 8.111832 4.237118 36 H 7.254602 9.987155 2.711019 6.018112 2.634180 37 H 5.161954 8.339029 2.325889 6.828134 3.580552 38 H 8.631589 9.912307 4.385063 4.508416 2.081444 39 H 10.265647 11.435914 5.151834 2.704485 3.389417 16 17 18 19 20 16 N 0.000000 17 C 5.439905 0.000000 18 C 3.694733 3.574036 0.000000 19 C 5.108750 1.515032 2.348297 0.000000 20 C 4.403110 3.725433 1.546197 2.415459 0.000000 21 C 4.950938 2.535248 2.434739 1.537542 1.549195 22 C 1.378758 4.265990 2.476007 3.787872 3.095925 23 C 1.414503 6.507191 4.313338 6.057724 5.243951 24 C 2.675227 5.509072 2.468185 4.621024 3.688303 25 C 2.385793 6.467604 3.732478 5.766355 4.861125 26 H 8.897010 4.570921 7.500753 5.704909 8.091944 27 H 10.806905 5.536464 8.080117 5.995228 8.122863 28 H 10.328194 6.230986 7.878637 6.512297 8.593123 29 H 6.319423 4.492716 3.100543 3.122628 1.920091 30 H 6.543493 3.855988 4.240437 3.208247 2.916622 31 H 1.014283 5.734665 4.494196 5.613263 5.025553 32 H 6.238068 1.093634 4.369907 2.150112 4.174179 33 H 4.672779 1.092870 3.617706 2.147102 3.883550 34 H 4.386096 4.372195 1.094337 3.036336 2.145197 35 H 6.089669 2.151553 2.915713 1.099169 2.898966 36 H 4.042412 4.459955 2.203467 3.336662 1.097084 37 H 4.550951 2.606542 2.963896 2.180716 2.180856 38 H 3.757031 5.814077 2.580195 4.761657 3.836111 39 H 3.376765 7.413938 4.593094 6.678279 5.760584 21 22 23 24 25 21 C 0.000000 22 C 3.582775 0.000000 23 C 6.026517 2.518666 0.000000 24 C 4.752641 2.418678 2.429711 0.000000 25 C 5.863210 2.846980 1.454867 1.349433 0.000000 26 H 7.037119 8.095276 9.665695 8.842966 9.583938 27 H 7.030934 9.618620 11.660366 10.130808 11.258835 28 H 7.969017 9.396094 10.780562 9.203641 10.160475 29 H 2.309676 5.014711 7.101017 5.305463 6.563245 30 H 1.962657 5.240418 7.688689 6.514727 7.600940 31 H 5.373517 2.028777 2.072189 3.689423 3.306096 32 H 2.731282 5.042456 7.396577 6.451309 7.422989 33 H 2.839560 3.632757 5.812626 5.199815 5.982864 34 H 3.237824 3.338719 4.712264 2.461710 3.810877 35 H 2.158167 4.768043 6.938444 5.244788 6.479244 36 H 2.215804 2.877110 4.917831 3.726143 4.710274 37 H 1.090406 3.269289 5.784794 4.956308 5.889151 38 H 5.003996 3.359728 3.432005 1.084545 2.131227 39 H 6.838342 3.928539 2.187170 2.125606 1.081621 26 27 28 29 30 26 H 0.000000 27 H 4.287748 0.000000 28 H 3.926055 3.779458 0.000000 29 H 8.581532 7.601976 8.551430 0.000000 30 H 8.083223 7.288488 9.028663 2.491785 0.000000 31 H 9.110086 11.206575 10.884448 6.932173 6.824617 32 H 4.716177 5.192581 6.556540 4.625100 3.470723 33 H 4.904400 6.493201 6.967073 5.028420 4.269836 34 H 7.971433 8.286675 7.817982 3.184340 4.874369 35 H 5.666629 5.267037 5.904217 2.942007 3.381347 36 H 8.931816 9.119037 9.645380 2.569472 3.197654 37 H 7.155319 7.561964 8.583018 3.238663 2.187978 38 H 8.984293 9.964920 8.873389 5.155776 6.726899 39 H 10.291090 11.991294 10.625824 7.354178 8.573375 31 32 33 34 35 31 H 0.000000 32 H 6.437956 0.000000 33 H 4.843672 1.793218 0.000000 34 H 5.284310 5.169726 4.557516 0.000000 35 H 6.656370 2.532982 3.053121 3.269052 0.000000 36 H 4.579791 4.851852 4.407431 2.816709 3.942764 37 H 4.784140 2.705387 2.535162 3.939089 3.031158 38 H 4.770731 6.758656 5.693593 2.099792 5.173194 39 H 4.219615 8.398354 6.968459 4.471634 7.310034 36 37 38 39 36 H 0.000000 37 H 2.394754 0.000000 38 H 4.053624 5.420206 0.000000 39 H 5.631916 6.929580 2.487784 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.772537 -0.459100 -0.989592 2 15 0 -5.078822 -0.575609 0.739091 3 8 0 -3.536285 -0.157533 0.471091 4 8 0 -1.250760 -0.456820 -0.527887 5 8 0 -3.056012 -2.006573 -1.219233 6 8 0 -5.953857 0.690246 0.318916 7 8 0 -5.179094 -0.552794 2.341029 8 8 0 2.363397 3.194664 1.369663 9 8 0 0.757452 3.491043 -0.697498 10 8 0 1.301672 0.261999 0.665482 11 8 0 -3.165699 0.525568 -2.016129 12 8 0 -5.450785 -1.840990 0.061027 13 8 0 3.295181 0.166636 -1.605431 14 8 0 6.441963 -2.866407 -0.271656 15 7 0 3.632422 -0.086287 0.663264 16 7 0 4.856345 -1.335984 -0.883197 17 6 0 -0.282152 0.430899 -1.141160 18 6 0 2.546083 0.843377 1.004693 19 6 0 0.483676 1.176766 -0.067608 20 6 0 2.609699 2.243674 0.352124 21 6 0 1.433128 2.233553 -0.655637 22 6 0 3.880240 -0.383163 -0.682386 23 6 0 5.608799 -2.049321 0.078977 24 6 0 4.305171 -0.755276 1.669415 25 6 0 5.256388 -1.685209 1.442747 26 1 0 -3.994651 -2.231992 -1.000851 27 1 0 -5.482048 1.535413 0.405951 28 1 0 -4.815947 -1.362725 2.738634 29 1 0 1.740439 3.837301 0.977813 30 1 0 1.123026 4.010095 -1.430078 31 1 0 5.050087 -1.555296 -1.854348 32 1 0 -0.795694 1.141115 -1.795301 33 1 0 0.405047 -0.188762 -1.722660 34 1 0 2.613314 0.983242 2.087972 35 1 0 -0.220941 1.675032 0.613140 36 1 0 3.577607 2.424485 -0.131669 37 1 0 1.785860 1.935889 -1.643544 38 1 0 4.012098 -0.469173 2.673652 39 1 0 5.767249 -2.182174 2.256351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3478281 0.0780971 0.0725156 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2769.7709299807 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45173219 A.U. after 12 cycles Convg = 0.5541D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003258853 RMS 0.000365120 Step number 44 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.17D-01 DXMaxT set to 6.52D-01 Eigenvalues --- 0.00060 0.00217 0.00245 0.00337 0.00349 Eigenvalues --- 0.00537 0.00803 0.01141 0.01489 0.01757 Eigenvalues --- 0.02453 0.02597 0.02618 0.02665 0.02785 Eigenvalues --- 0.02805 0.02843 0.02967 0.03479 0.03644 Eigenvalues --- 0.03696 0.04225 0.04625 0.05232 0.05374 Eigenvalues --- 0.05385 0.05456 0.05715 0.05775 0.05965 Eigenvalues --- 0.06164 0.06613 0.06706 0.07623 0.07913 Eigenvalues --- 0.08659 0.10735 0.11759 0.13407 0.13972 Eigenvalues --- 0.14651 0.14946 0.15112 0.15629 0.15731 Eigenvalues --- 0.15918 0.15988 0.16004 0.16035 0.16227 Eigenvalues --- 0.16312 0.16691 0.17266 0.17993 0.18490 Eigenvalues --- 0.19529 0.19898 0.20931 0.21613 0.21962 Eigenvalues --- 0.22028 0.22409 0.22491 0.23621 0.24143 Eigenvalues --- 0.24580 0.24945 0.25032 0.25635 0.27070 Eigenvalues --- 0.28083 0.28672 0.30795 0.33649 0.33873 Eigenvalues --- 0.34226 0.34299 0.34351 0.34822 0.36822 Eigenvalues --- 0.37500 0.38862 0.41717 0.44917 0.45099 Eigenvalues --- 0.48541 0.49282 0.50117 0.51125 0.51693 Eigenvalues --- 0.52407 0.53147 0.54548 0.56951 0.60911 Eigenvalues --- 0.61068 0.62768 0.65606 0.75248 0.77102 Eigenvalues --- 0.78110 0.80374 0.89727 0.92835 0.93747 Eigenvalues --- 0.95182 0.96045 0.99772 1.00143 1.02812 Eigenvalues --- 1.927281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.93851 -0.93851 Cosine: 0.965 > 0.500 Length: 1.277 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.05793700 RMS(Int)= 0.00103185 Iteration 2 RMS(Cart)= 0.00560720 RMS(Int)= 0.00001959 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00001910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001910 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16654 0.00040 0.00333 0.00070 0.00403 3.17058 R2 3.00519 0.00025 -0.00223 -0.00094 -0.00317 3.00202 R3 3.00447 0.00035 -0.00218 -0.00050 -0.00268 3.00179 R4 2.78882 0.00018 0.00050 0.00035 0.00085 2.78967 R5 3.06231 0.00189 -0.00168 0.00079 -0.00089 3.06142 R6 3.01447 -0.00105 0.00125 -0.00054 0.00071 3.01518 R7 3.03346 -0.00113 0.00062 -0.00075 -0.00013 3.03332 R8 2.80248 0.00036 0.00058 0.00040 0.00098 2.80346 R9 2.74000 -0.00027 0.00110 -0.00009 0.00102 2.74102 R10 1.87030 0.00121 -0.00031 0.00060 0.00029 1.87059 R11 1.83652 0.00004 0.00007 0.00003 0.00010 1.83662 R12 1.83795 0.00001 0.00008 -0.00001 0.00007 1.83802 R13 2.67277 0.00035 -0.00039 0.00005 -0.00035 2.67242 R14 1.84634 0.00010 0.00018 0.00005 0.00022 1.84656 R15 2.69878 0.00012 -0.00007 0.00011 0.00004 2.69882 R16 1.83190 0.00002 0.00017 0.00001 0.00018 1.83208 R17 2.67356 0.00003 -0.00130 -0.00058 -0.00188 2.67168 R18 2.70128 0.00028 0.00022 0.00056 0.00076 2.70203 R19 2.31180 0.00009 0.00021 0.00021 0.00042 2.31222 R20 2.30263 0.00004 -0.00009 -0.00001 -0.00009 2.30253 R21 2.77795 0.00015 0.00105 0.00080 0.00185 2.77980 R22 2.64583 -0.00018 0.00006 -0.00038 -0.00032 2.64552 R23 2.61335 0.00007 -0.00033 -0.00005 -0.00038 2.61296 R24 2.60548 0.00010 -0.00029 -0.00004 -0.00033 2.60515 R25 2.67302 -0.00005 0.00035 0.00004 0.00039 2.67341 R26 1.91672 -0.00000 0.00003 -0.00001 0.00002 1.91674 R27 2.86300 -0.00012 0.00095 0.00014 0.00108 2.86408 R28 2.06667 0.00003 -0.00008 0.00005 -0.00003 2.06664 R29 2.06522 0.00005 -0.00058 -0.00019 -0.00077 2.06446 R30 2.92189 -0.00018 0.00000 -0.00046 -0.00043 2.92146 R31 2.06800 -0.00002 -0.00005 -0.00003 -0.00009 2.06791 R32 2.90553 0.00004 0.00035 0.00010 0.00044 2.90597 R33 2.07713 -0.00004 -0.00001 -0.00005 -0.00007 2.07706 R34 2.92755 -0.00017 0.00091 -0.00018 0.00074 2.92830 R35 2.07319 -0.00009 0.00021 -0.00007 0.00014 2.07333 R36 2.06057 -0.00004 0.00001 -0.00004 -0.00003 2.06054 R37 2.74930 0.00005 -0.00001 0.00004 0.00003 2.74933 R38 2.55006 0.00000 0.00008 0.00002 0.00010 2.55016 R39 2.04949 -0.00000 0.00005 -0.00000 0.00005 2.04954 R40 2.04397 -0.00001 -0.00000 -0.00002 -0.00003 2.04394 A1 1.75465 -0.00117 0.00716 0.00221 0.00937 1.76402 A2 1.79241 0.00130 -0.00238 -0.00057 -0.00293 1.78948 A3 1.94426 0.00024 -0.00551 -0.00086 -0.00638 1.93789 A4 1.78641 0.00028 -0.00333 -0.00085 -0.00417 1.78224 A5 2.04421 -0.00018 0.00105 -0.00022 0.00084 2.04505 A6 2.09607 -0.00043 0.00348 0.00056 0.00403 2.10010 A7 1.84821 -0.00015 0.00052 -0.00000 0.00052 1.84872 A8 1.79347 -0.00049 0.00076 -0.00035 0.00041 1.79388 A9 1.96412 0.00093 -0.00156 -0.00027 -0.00184 1.96228 A10 1.78986 0.00020 0.00170 0.00131 0.00301 1.79287 A11 2.00323 -0.00036 0.00075 0.00021 0.00096 2.00419 A12 2.04064 -0.00021 -0.00179 -0.00079 -0.00259 2.03805 A13 2.13128 0.00326 -0.00962 -0.00200 -0.01162 2.11966 A14 2.11453 0.00010 0.00298 0.00113 0.00411 2.11864 A15 1.93789 0.00014 0.00259 0.00050 0.00309 1.94099 A16 1.98254 -0.00002 -0.00060 0.00011 -0.00050 1.98205 A17 1.95283 -0.00007 -0.00127 -0.00061 -0.00188 1.95095 A18 1.83874 0.00019 -0.00023 -0.00006 -0.00029 1.83845 A19 1.89145 0.00006 -0.00011 0.00001 -0.00010 1.89136 A20 1.94263 -0.00015 0.00200 0.00059 0.00243 1.94505 A21 2.08073 0.00017 -0.00021 0.00013 -0.00008 2.08065 A22 2.09029 -0.00016 0.00055 -0.00013 0.00041 2.09070 A23 2.10665 -0.00001 0.00003 -0.00000 0.00002 2.10667 A24 2.24726 -0.00000 -0.00006 -0.00009 -0.00015 2.24711 A25 2.00878 -0.00001 0.00024 0.00006 0.00030 2.00908 A26 2.02711 0.00001 -0.00015 0.00004 -0.00012 2.02699 A27 1.91706 0.00006 0.00338 0.00216 0.00554 1.92260 A28 1.91441 -0.00003 0.00007 -0.00034 -0.00029 1.91413 A29 1.87336 -0.00002 -0.00514 -0.00236 -0.00750 1.86586 A30 1.91930 -0.00010 0.00071 -0.00035 0.00035 1.91965 A31 1.91593 0.00009 -0.00000 0.00061 0.00062 1.91655 A32 1.92328 -0.00000 0.00090 0.00025 0.00115 1.92442 A33 1.91180 -0.00016 0.00137 0.00040 0.00179 1.91359 A34 1.88300 0.00009 0.00047 0.00036 0.00077 1.88377 A35 1.92186 0.00003 -0.00081 -0.00035 -0.00114 1.92072 A36 2.03120 0.00011 -0.00105 -0.00022 -0.00124 2.02995 A37 1.83935 -0.00001 -0.00057 -0.00042 -0.00099 1.83836 A38 1.87497 -0.00006 0.00050 0.00018 0.00068 1.87565 A39 1.91518 0.00005 -0.00047 0.00001 -0.00043 1.91474 A40 1.85732 -0.00001 0.00190 0.00083 0.00264 1.85996 A41 1.91698 -0.00003 -0.00143 -0.00078 -0.00219 1.91479 A42 1.96007 -0.00004 -0.00070 -0.00080 -0.00145 1.95862 A43 1.91557 0.00005 0.00023 0.00049 0.00071 1.91628 A44 1.89773 -0.00003 0.00047 0.00023 0.00071 1.89845 A45 1.87353 -0.00013 0.00123 -0.00003 0.00120 1.87473 A46 1.91785 0.00006 0.00033 -0.00002 0.00031 1.91817 A47 1.93915 0.00002 -0.00046 -0.00038 -0.00084 1.93831 A48 1.81047 0.00008 0.00031 0.00032 0.00058 1.81105 A49 1.95161 0.00003 -0.00087 0.00022 -0.00062 1.95099 A50 1.96521 -0.00006 -0.00040 -0.00006 -0.00045 1.96476 A51 1.90101 0.00006 -0.00084 0.00012 -0.00068 1.90033 A52 1.95264 -0.00004 -0.00002 -0.00045 -0.00045 1.95219 A53 1.94642 -0.00002 -0.00062 -0.00000 -0.00064 1.94579 A54 1.79742 0.00000 0.00141 0.00070 0.00203 1.79945 A55 1.93759 0.00004 -0.00012 -0.00005 -0.00015 1.93744 A56 1.92353 -0.00003 0.00032 -0.00027 0.00007 1.92360 A57 2.14746 0.00005 -0.00024 -0.00000 -0.00024 2.14722 A58 2.14036 -0.00009 0.00013 -0.00015 -0.00002 2.14034 A59 1.99525 0.00004 0.00011 0.00017 0.00027 1.99552 A60 2.10153 0.00002 -0.00013 0.00001 -0.00012 2.10140 A61 2.21829 0.00000 0.00018 0.00002 0.00020 2.21849 A62 1.96336 -0.00002 -0.00005 -0.00002 -0.00007 1.96329 A63 2.15804 0.00001 0.00008 0.00003 0.00011 2.15815 A64 1.99831 0.00002 0.00006 0.00010 0.00016 1.99847 A65 2.12682 -0.00003 -0.00014 -0.00014 -0.00027 2.12654 A66 2.09517 -0.00001 -0.00004 -0.00005 -0.00009 2.09509 A67 2.06657 0.00001 0.00000 0.00002 0.00003 2.06659 A68 2.12141 0.00001 0.00003 0.00003 0.00006 2.12147 D1 -2.73872 -0.00065 -0.01388 -0.00512 -0.01901 -2.75773 D2 -0.89975 -0.00036 -0.01595 -0.00554 -0.02152 -0.92127 D3 1.36602 0.00016 -0.01674 -0.00577 -0.02248 1.34353 D4 -2.16125 0.00092 0.04782 0.02505 0.07285 -2.08840 D5 2.27816 -0.00019 0.04916 0.02524 0.07441 2.35257 D6 -0.05269 0.00029 0.04660 0.02543 0.07204 0.01934 D7 0.75599 0.00047 -0.01468 -0.00888 -0.02357 0.73242 D8 2.57038 -0.00033 -0.00869 -0.00693 -0.01562 2.55476 D9 -1.41264 -0.00067 -0.00762 -0.00762 -0.01523 -1.42787 D10 -1.59246 -0.00019 0.04795 0.01899 0.06695 -1.52551 D11 2.81927 -0.00018 0.04565 0.01770 0.06334 2.88262 D12 0.60930 -0.00013 0.04826 0.01907 0.06733 0.67663 D13 -0.48125 0.00074 0.01745 0.01240 0.02985 -0.45141 D14 1.39280 0.00024 0.01907 0.01250 0.03157 1.42437 D15 -2.65896 -0.00010 0.01856 0.01262 0.03118 -2.62778 D16 -1.39835 -0.00044 -0.01830 -0.01326 -0.03156 -1.42991 D17 2.96916 -0.00019 -0.01965 -0.01357 -0.03322 2.93594 D18 0.76164 0.00025 -0.02082 -0.01436 -0.03517 0.72647 D19 2.26429 -0.00024 -0.07957 -0.04205 -0.12161 2.14268 D20 0.15286 -0.00014 -0.08262 -0.04277 -0.12539 0.02748 D21 -1.93669 -0.00011 -0.08070 -0.04149 -0.12220 -2.05889 D22 -2.36998 0.00002 0.00988 0.00086 0.01076 -2.35922 D23 -0.41217 0.00008 0.01103 0.00121 0.01222 -0.39995 D24 1.77443 0.00006 0.01043 0.00084 0.01126 1.78569 D25 -2.64126 0.00006 -0.00755 0.00449 -0.00310 -2.64435 D26 1.66659 0.00004 -0.00875 0.00382 -0.00490 1.66169 D27 -0.49682 0.00013 -0.00869 0.00451 -0.00418 -0.50100 D28 -2.30301 -0.00010 0.01283 0.00579 0.01863 -2.28438 D29 -0.07623 0.00000 0.01277 0.00603 0.01882 -0.05741 D30 1.96510 -0.00001 0.01319 0.00626 0.01945 1.98456 D31 2.48412 -0.00006 -0.01571 -0.00793 -0.02365 2.46047 D32 0.35943 -0.00004 -0.01575 -0.00747 -0.02325 0.33618 D33 -1.69181 0.00002 -0.01663 -0.00781 -0.02443 -1.71625 D34 1.16442 0.00007 -0.00509 -0.00104 -0.00616 1.15826 D35 -0.97657 -0.00001 -0.00606 -0.00169 -0.00773 -0.98430 D36 -3.05171 0.00002 -0.00567 -0.00148 -0.00715 -3.05886 D37 -1.86536 0.00010 -0.00877 -0.00092 -0.00971 -1.87507 D38 2.27683 0.00002 -0.00974 -0.00156 -0.01129 2.26555 D39 0.20169 0.00005 -0.00935 -0.00135 -0.01070 0.19099 D40 0.09220 0.00002 -0.00082 0.00063 -0.00020 0.09201 D41 -3.06550 0.00006 -0.00058 0.00176 0.00118 -3.06432 D42 3.12091 -0.00002 0.00293 0.00049 0.00342 3.12433 D43 -0.03679 0.00002 0.00317 0.00162 0.00480 -0.03200 D44 3.06789 -0.00002 0.00231 -0.00071 0.00161 3.06950 D45 -0.07995 -0.00004 0.00253 -0.00075 0.00178 -0.07818 D46 0.03979 -0.00000 -0.00141 -0.00059 -0.00199 0.03780 D47 -3.10805 -0.00002 -0.00119 -0.00063 -0.00183 -3.10987 D48 -3.14053 0.00003 -0.00375 -0.00093 -0.00467 3.13798 D49 0.01710 -0.00002 -0.00399 -0.00205 -0.00604 0.01106 D50 -0.00872 0.00003 -0.00043 0.00043 0.00000 -0.00872 D51 -3.13428 -0.00002 -0.00067 -0.00070 -0.00137 -3.13565 D52 3.14132 0.00004 0.00238 0.00147 0.00385 -3.13801 D53 0.00233 -0.00001 0.00256 0.00122 0.00378 0.00610 D54 0.00960 0.00004 -0.00097 0.00011 -0.00087 0.00874 D55 -3.12939 -0.00001 -0.00079 -0.00015 -0.00094 -3.13033 D56 1.17543 0.00008 -0.01232 -0.00004 -0.01233 1.16310 D57 -3.04580 0.00009 -0.01069 0.00050 -0.01022 -3.05602 D58 -0.93267 0.00005 -0.01040 0.00061 -0.00979 -0.94246 D59 -2.99928 0.00003 -0.00964 0.00070 -0.00890 -3.00818 D60 -0.93732 0.00003 -0.00801 0.00124 -0.00680 -0.94411 D61 1.17581 -0.00000 -0.00772 0.00135 -0.00637 1.16944 D62 -0.88051 0.00002 -0.00806 0.00118 -0.00685 -0.88737 D63 1.18145 0.00002 -0.00644 0.00172 -0.00475 1.17670 D64 -2.98861 -0.00001 -0.00614 0.00183 -0.00432 -2.99293 D65 1.79736 0.00007 -0.00341 -0.00201 -0.00542 1.79193 D66 -0.23254 0.00001 -0.00445 -0.00213 -0.00657 -0.23911 D67 -2.35479 0.00002 -0.00369 -0.00237 -0.00606 -2.36085 D68 -2.32987 0.00001 -0.00196 -0.00135 -0.00332 -2.33318 D69 1.92342 -0.00004 -0.00300 -0.00146 -0.00446 1.91896 D70 -0.19883 -0.00003 -0.00225 -0.00170 -0.00395 -0.20278 D71 -0.27417 0.00002 -0.00297 -0.00189 -0.00486 -0.27903 D72 -2.30407 -0.00004 -0.00401 -0.00200 -0.00600 -2.31007 D73 1.85686 -0.00003 -0.00326 -0.00224 -0.00549 1.85137 D74 -2.55878 0.00006 0.01185 0.00582 0.01768 -2.54110 D75 -0.48357 0.00004 0.01218 0.00572 0.01791 -0.46566 D76 1.57468 0.00002 0.01328 0.00577 0.01905 1.59373 D77 1.62853 0.00002 0.01161 0.00574 0.01735 1.64588 D78 -2.57944 -0.00000 0.01194 0.00564 0.01758 -2.56187 D79 -0.52120 -0.00002 0.01304 0.00569 0.01872 -0.50248 D80 -0.49481 0.00001 0.01144 0.00548 0.01691 -0.47790 D81 1.58040 -0.00002 0.01177 0.00538 0.01714 1.59754 D82 -2.64454 -0.00003 0.01287 0.00543 0.01828 -2.62626 D83 0.46477 0.00012 -0.00651 -0.00191 -0.00842 0.45635 D84 -1.57411 0.00006 -0.00632 -0.00223 -0.00856 -1.58268 D85 2.64096 0.00003 -0.00710 -0.00244 -0.00952 2.63144 D86 2.46323 0.00004 -0.00481 -0.00179 -0.00661 2.45662 D87 0.42435 -0.00002 -0.00461 -0.00212 -0.00676 0.41760 D88 -1.64376 -0.00005 -0.00539 -0.00232 -0.00771 -1.65147 D89 -1.70682 0.00009 -0.00588 -0.00135 -0.00723 -1.71405 D90 2.53749 0.00003 -0.00568 -0.00168 -0.00738 2.53011 D91 0.46938 0.00000 -0.00646 -0.00188 -0.00834 0.46104 D92 -3.14142 -0.00002 -0.00010 -0.00021 -0.00031 3.14146 D93 -0.00875 -0.00001 -0.00068 -0.00021 -0.00090 -0.00964 D94 -0.00264 0.00003 -0.00029 0.00006 -0.00023 -0.00286 D95 3.13003 0.00003 -0.00088 0.00006 -0.00082 3.12922 D96 -0.01814 -0.00002 -0.00014 -0.00032 -0.00045 -0.01859 D97 3.13267 -0.00003 0.00047 -0.00031 0.00016 3.13282 D98 3.13015 -0.00001 -0.00037 -0.00027 -0.00063 3.12952 D99 -0.00223 -0.00001 0.00024 -0.00026 -0.00003 -0.00226 Item Value Threshold Converged? Maximum Force 0.003259 0.002500 NO RMS Force 0.000365 0.001667 YES Maximum Displacement 0.276451 0.010000 NO RMS Displacement 0.058553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.876744 0.000000 3 O 1.677798 1.620033 0.000000 4 O 1.588598 4.041581 2.522353 0.000000 5 O 1.588478 3.153642 2.548460 2.471053 0.000000 6 O 3.578740 1.595562 2.566849 4.893226 4.196528 7 O 4.117809 1.605166 2.520251 4.903165 4.423350 8 O 6.677982 8.206352 6.712346 5.495141 7.936015 9 O 5.259671 7.128917 5.657376 4.446856 6.694717 10 O 4.418801 6.324433 4.744216 2.906978 5.277365 11 O 1.476230 3.502889 2.602329 2.616264 2.659059 12 O 3.200128 1.483527 2.580589 4.464240 2.722634 13 O 6.101903 8.649566 7.056354 4.656524 6.755463 14 O 9.544541 11.738423 10.285618 8.020702 9.654461 15 N 6.596057 8.623697 7.061302 5.018098 7.243535 16 N 7.661759 10.028567 8.493305 6.127911 8.000498 17 C 2.651017 5.226590 3.656625 1.450487 3.718040 18 C 5.788078 7.636077 6.064657 4.292748 6.683217 19 C 3.713863 5.782319 4.169383 2.432291 4.893217 20 C 6.129661 8.068492 6.482500 4.795323 7.263969 21 C 4.970490 7.121122 5.535064 3.806252 6.208241 22 C 6.635275 8.991961 7.412476 5.088305 7.184861 23 C 8.585941 10.744710 9.258721 7.028415 8.824530 24 C 7.545163 9.334556 7.847755 5.971368 8.051989 25 C 8.464798 10.338912 8.880171 6.888893 8.792990 26 H 2.154267 2.623647 2.573966 3.293869 0.989871 27 H 3.565256 2.174910 2.573100 4.727942 4.518030 28 H 4.386145 2.163613 2.883451 4.994110 4.443394 29 H 6.472631 7.955691 6.502940 5.461413 7.847546 30 H 5.912405 7.900806 6.453500 5.151629 7.325286 31 H 7.930522 10.446670 8.924330 6.468014 8.197868 32 H 2.666291 5.248938 3.783414 2.089947 3.920519 33 H 3.316340 6.039572 4.515001 2.054018 4.022820 34 H 6.324723 7.821180 6.326517 4.893423 7.220577 35 H 3.609147 5.200446 3.651309 2.639894 4.945670 36 H 6.993165 9.083246 7.482572 5.631280 8.071014 37 H 5.177425 7.615693 6.031170 4.019582 6.290243 38 H 7.687722 9.185606 7.756709 6.166627 8.255065 39 H 9.287043 10.991451 9.592162 7.731831 9.548222 6 7 8 9 10 6 O 0.000000 7 O 2.500118 0.000000 8 O 8.547751 8.284669 0.000000 9 O 7.161567 7.648166 2.632043 0.000000 10 O 7.134892 6.624474 3.194981 3.543586 0.000000 11 O 3.551264 4.888103 6.938023 5.022498 5.177280 12 O 2.595143 2.631095 9.270008 8.133646 7.022755 13 O 9.339855 9.286609 4.351895 4.279074 3.018653 14 O 12.822051 12.075653 7.488733 8.536100 6.093877 15 N 9.487939 8.866180 3.589959 4.784942 2.358119 16 N 10.958316 10.493789 5.644605 6.333563 4.193678 17 C 5.800066 6.073313 4.583197 3.271067 2.408954 18 C 8.371234 7.821198 2.387160 3.618335 1.413791 19 C 6.324126 6.284043 3.117865 2.413661 1.429855 20 C 8.530983 8.356492 1.414184 2.467453 2.394725 21 C 7.454644 7.651719 2.427583 1.428155 2.379746 22 C 9.822466 9.459648 4.398781 4.974779 2.979162 23 C 11.785485 11.050850 6.301826 7.402488 4.926909 24 C 10.320686 9.399051 4.409751 6.015276 3.332255 25 C 11.403429 10.444820 5.671914 7.181207 4.482436 26 H 3.711028 3.938059 8.640721 7.403996 6.069330 27 H 0.971900 2.881441 7.849739 6.411926 6.738046 28 H 3.370626 0.972638 8.474208 8.053162 6.592382 29 H 8.122862 8.103090 0.977157 1.967834 3.607066 30 H 7.841506 8.507523 3.160388 0.969494 4.298025 31 H 11.343027 11.038599 6.343572 6.724237 4.867211 32 H 5.533624 6.250229 4.933418 3.039012 3.351865 33 H 6.710178 6.932011 4.981426 3.843405 2.593946 34 H 8.582886 7.781201 2.341267 4.182302 2.063260 35 H 5.633732 5.549541 3.114019 2.439525 2.076683 36 H 9.533339 9.426554 2.078129 3.070583 3.240199 37 H 7.956894 8.312242 3.314702 2.090289 2.904661 38 H 10.170246 9.071024 4.219659 6.132114 3.459443 39 H 12.116324 10.979495 6.421993 8.121011 5.341227 11 12 13 14 15 11 O 0.000000 12 O 3.903976 0.000000 13 O 6.470646 9.099356 0.000000 14 O 10.348831 11.940525 4.569609 0.000000 15 N 7.307063 9.212371 2.307419 4.061531 0.000000 16 N 8.312330 10.346044 2.284041 2.287060 2.334716 17 C 3.019281 5.774638 3.567114 7.505532 4.320748 18 C 6.424738 8.404234 2.798672 5.529967 1.471008 19 C 4.132466 6.587683 3.338270 7.194853 3.466110 20 C 6.423260 8.957086 2.940954 6.416446 2.563130 21 C 5.045588 7.969242 2.935010 7.154593 3.456288 22 C 7.216321 9.440760 1.223572 3.591164 1.399948 23 C 9.384295 11.045469 3.619665 1.218447 2.846206 24 C 8.408354 9.890077 3.548721 3.576417 1.382720 25 C 9.362036 10.760156 4.070344 2.395915 2.408551 26 H 3.063838 1.841230 7.717492 10.539441 8.102548 27 H 3.362182 3.390045 8.940165 12.597620 9.091765 28 H 5.378339 2.778696 9.290185 11.741625 8.728107 29 H 6.546064 9.080319 4.753504 8.282776 4.366778 30 H 5.505917 8.861377 4.424633 8.769432 5.239128 31 H 8.484298 10.676669 2.471400 2.482128 3.241314 32 H 2.457457 5.838166 4.163545 8.378360 5.194504 33 H 3.712806 6.393202 2.851984 6.716951 3.984172 34 H 7.048822 8.674832 3.843935 5.919627 2.052436 35 H 4.003526 6.200417 4.405866 8.111833 4.242994 36 H 7.215703 9.917754 2.724892 6.015005 2.632736 37 H 5.147201 8.315792 2.325690 6.826261 3.582162 38 H 8.603673 9.838087 4.384985 4.508395 2.081391 39 H 10.260114 11.398553 5.151909 2.704680 3.389326 16 17 18 19 20 16 N 0.000000 17 C 5.398725 0.000000 18 C 3.695452 3.567287 0.000000 19 C 5.094826 1.515606 2.349755 0.000000 20 C 4.404845 3.721813 1.545967 2.417897 0.000000 21 C 4.946877 2.534683 2.435428 1.537773 1.549589 22 C 1.378585 4.227617 2.476654 3.773818 3.098625 23 C 1.414709 6.476111 4.314397 6.050155 5.242733 24 C 2.675161 5.497116 2.469160 4.623102 3.684178 25 C 2.385918 6.449657 3.733588 5.765865 4.857357 26 H 8.935904 4.587335 7.482814 5.674790 8.070009 27 H 10.657113 5.438575 7.893751 5.820564 7.916545 28 H 10.303231 6.259548 7.788339 6.456044 8.492800 29 H 6.321555 4.497802 3.097620 3.124210 1.919812 30 H 6.545681 3.864950 4.238654 3.208676 2.914348 31 H 1.014293 5.685697 4.494896 5.595455 5.028732 32 H 6.198870 1.093619 4.366897 2.150860 4.175298 33 H 4.619611 1.092464 3.603871 2.147751 3.871641 34 H 4.386079 4.374916 1.094292 3.044980 2.145475 35 H 6.082993 2.152544 2.927005 1.099133 2.911129 36 H 4.046379 4.449991 2.202877 3.336711 1.097160 37 H 4.549751 2.600103 2.968626 2.180799 2.181245 38 H 3.756991 5.813825 2.581164 4.770419 3.830262 39 H 3.376912 7.401044 4.594165 6.680885 5.755486 21 22 23 24 25 21 C 0.000000 22 C 3.579270 0.000000 23 C 6.023047 2.518603 0.000000 24 C 4.751110 2.418371 2.429710 0.000000 25 C 5.860843 2.846835 1.454883 1.349486 0.000000 26 H 7.021531 8.118226 9.711278 8.857414 9.616541 27 H 6.836893 9.456018 11.519994 9.974416 11.115192 28 H 7.898715 9.355471 10.757852 9.141735 10.119132 29 H 2.306984 5.016584 7.100889 5.302194 6.560604 30 H 1.962678 5.243107 7.687746 6.510450 7.597059 31 H 5.368990 2.028819 2.072308 3.689374 3.306188 32 H 2.733585 5.007810 7.366545 6.441460 7.406379 33 H 2.836794 3.582631 5.770270 5.177023 5.953696 34 H 3.240923 3.338867 4.711955 2.460898 3.810181 35 H 2.158871 4.761350 6.939999 5.259061 6.490276 36 H 2.215893 2.883245 4.914819 3.716953 4.701603 37 H 1.090391 3.269525 5.783746 4.957326 5.889112 38 H 5.003879 3.359542 3.431942 1.084569 2.131135 39 H 6.836240 3.928384 2.187189 2.125675 1.081607 26 27 28 29 30 26 H 0.000000 27 H 4.224385 0.000000 28 H 3.962503 3.798603 0.000000 29 H 8.518571 7.359518 8.402234 0.000000 30 H 8.059963 7.077617 8.943159 2.481901 0.000000 31 H 9.157829 11.061763 10.872343 6.935696 6.829054 32 H 4.720704 5.095861 6.586747 4.637161 3.486166 33 H 4.980064 6.422829 7.027301 5.025686 4.278550 34 H 7.938835 8.096876 7.702042 3.183794 4.872385 35 H 5.584638 5.053899 5.804471 2.953269 3.376675 36 H 8.924412 8.915668 9.552878 2.572866 3.198443 37 H 7.172597 7.390681 8.547335 3.234588 2.188182 38 H 8.987201 9.807647 8.794054 5.150445 6.720714 39 H 10.326556 11.855256 10.585413 7.350230 8.567909 31 32 33 34 35 31 H 0.000000 32 H 6.389801 0.000000 33 H 4.782907 1.793589 0.000000 34 H 5.284476 5.176387 4.550687 0.000000 35 H 6.643929 2.531878 3.054062 3.291945 0.000000 36 H 4.587222 4.846779 4.387238 2.814631 3.952675 37 H 4.782310 2.697178 2.529599 3.944242 3.028508 38 H 4.770712 6.760245 5.682283 2.098591 5.196272 39 H 4.219728 8.386291 6.944196 4.470668 7.325318 36 37 38 39 36 H 0.000000 37 H 2.393178 0.000000 38 H 4.040986 5.422244 0.000000 39 H 5.620452 6.929523 2.487641 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.762277 -0.499975 -1.015434 2 15 0 -5.009048 -0.555643 0.780276 3 8 0 -3.457403 -0.198369 0.481510 4 8 0 -1.221872 -0.554757 -0.630991 5 8 0 -3.101991 -2.033811 -1.250392 6 8 0 -5.848361 0.721853 0.322699 7 8 0 -5.089690 -0.476678 2.381469 8 8 0 2.268250 3.192064 1.363240 9 8 0 0.685518 3.461214 -0.722466 10 8 0 1.263129 0.244840 0.648046 11 8 0 -3.174438 0.514859 -2.005126 12 8 0 -5.426813 -1.833151 0.152346 13 8 0 3.274382 0.169533 -1.601722 14 8 0 6.468335 -2.798633 -0.234250 15 7 0 3.600192 -0.068811 0.670110 16 7 0 4.855685 -1.303660 -0.862789 17 6 0 -0.265468 0.369582 -1.209611 18 6 0 2.494524 0.843543 1.000219 19 6 0 0.446931 1.137638 -0.114330 20 6 0 2.545463 2.245221 0.350049 21 6 0 1.385907 2.217405 -0.677511 22 6 0 3.862779 -0.366439 -0.672394 23 6 0 5.617360 -1.996343 0.107491 24 6 0 4.280278 -0.718832 1.683457 25 6 0 5.250788 -1.631239 1.467274 26 1 0 -4.030184 -2.241158 -0.975966 27 1 0 -5.340505 1.550100 0.348744 28 1 0 -4.774666 -1.296421 2.799566 29 1 0 1.633451 3.818863 0.964508 30 1 0 1.055513 3.994286 -1.442782 31 1 0 5.059353 -1.524232 -1.831632 32 1 0 -0.782549 1.064132 -1.877615 33 1 0 0.455491 -0.229252 -1.770944 34 1 0 2.547745 0.982229 2.084382 35 1 0 -0.290818 1.618488 0.543397 36 1 0 3.518170 2.441908 -0.117836 37 1 0 1.761145 1.934576 -1.661461 38 1 0 3.976164 -0.433215 2.684569 39 1 0 5.766669 -2.113669 2.286421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3488366 0.0790794 0.0736842 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2777.1184020087 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45181202 A.U. after 12 cycles Convg = 0.5795D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004331704 RMS 0.000474341 Step number 45 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 3.03D-01 DXMaxT set to 9.09D-01 Eigenvalues --- 0.00026 0.00215 0.00246 0.00332 0.00350 Eigenvalues --- 0.00537 0.00811 0.01141 0.01494 0.01732 Eigenvalues --- 0.02449 0.02597 0.02618 0.02666 0.02779 Eigenvalues --- 0.02800 0.02815 0.02956 0.03477 0.03638 Eigenvalues --- 0.03763 0.04227 0.04644 0.05236 0.05360 Eigenvalues --- 0.05384 0.05557 0.05720 0.05780 0.05966 Eigenvalues --- 0.06150 0.06615 0.06729 0.07637 0.07895 Eigenvalues --- 0.08654 0.10768 0.11797 0.13403 0.13992 Eigenvalues --- 0.14697 0.15004 0.15113 0.15672 0.15755 Eigenvalues --- 0.15921 0.15988 0.16004 0.16035 0.16230 Eigenvalues --- 0.16316 0.16689 0.17307 0.18009 0.18541 Eigenvalues --- 0.19528 0.19912 0.20965 0.21620 0.21920 Eigenvalues --- 0.22057 0.22437 0.22503 0.23649 0.24241 Eigenvalues --- 0.24596 0.25008 0.25064 0.25635 0.27068 Eigenvalues --- 0.28100 0.28587 0.30733 0.33648 0.33858 Eigenvalues --- 0.34224 0.34302 0.34350 0.34814 0.36752 Eigenvalues --- 0.37527 0.38847 0.41709 0.44675 0.45115 Eigenvalues --- 0.48541 0.49278 0.50136 0.51123 0.51693 Eigenvalues --- 0.52370 0.53244 0.54561 0.56950 0.60938 Eigenvalues --- 0.61084 0.62783 0.65628 0.75126 0.77100 Eigenvalues --- 0.78105 0.80328 0.90331 0.93319 0.94010 Eigenvalues --- 0.95228 0.97290 0.99921 1.00703 1.03761 Eigenvalues --- 2.156121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.959 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.62952 -0.62952 Cosine: 0.959 > 0.500 Length: 1.393 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.07888576 RMS(Int)= 0.00184040 Iteration 2 RMS(Cart)= 0.00949478 RMS(Int)= 0.00002529 Iteration 3 RMS(Cart)= 0.00004341 RMS(Int)= 0.00002127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.17058 0.00017 0.00254 0.00178 0.00432 3.17490 R2 3.00202 0.00080 -0.00200 -0.00142 -0.00342 2.99859 R3 3.00179 0.00075 -0.00168 -0.00169 -0.00337 2.99842 R4 2.78967 0.00010 0.00053 0.00061 0.00115 2.79082 R5 3.06142 0.00235 -0.00056 0.00011 -0.00045 3.06097 R6 3.01518 -0.00126 0.00045 0.00029 0.00073 3.01591 R7 3.03332 -0.00132 -0.00008 -0.00057 -0.00065 3.03267 R8 2.80346 0.00028 0.00062 0.00083 0.00145 2.80491 R9 2.74102 -0.00058 0.00064 0.00036 0.00100 2.74202 R10 1.87059 0.00135 0.00018 0.00077 0.00095 1.87153 R11 1.83662 0.00005 0.00006 0.00027 0.00033 1.83695 R12 1.83802 -0.00002 0.00004 0.00011 0.00015 1.83817 R13 2.67242 0.00025 -0.00022 0.00025 0.00003 2.67245 R14 1.84656 0.00005 0.00014 0.00016 0.00030 1.84686 R15 2.69882 0.00023 0.00002 -0.00011 -0.00009 2.69873 R16 1.83208 -0.00001 0.00011 0.00011 0.00022 1.83230 R17 2.67168 0.00014 -0.00119 -0.00076 -0.00195 2.66973 R18 2.70203 0.00021 0.00048 0.00073 0.00119 2.70322 R19 2.31222 0.00007 0.00026 0.00020 0.00046 2.31268 R20 2.30253 0.00006 -0.00006 -0.00007 -0.00013 2.30240 R21 2.77980 0.00006 0.00117 0.00094 0.00211 2.78191 R22 2.64552 -0.00026 -0.00020 -0.00006 -0.00026 2.64526 R23 2.61296 0.00015 -0.00024 -0.00014 -0.00038 2.61258 R24 2.60515 0.00011 -0.00021 -0.00009 -0.00030 2.60485 R25 2.67341 -0.00009 0.00025 0.00027 0.00052 2.67393 R26 1.91674 -0.00001 0.00001 0.00004 0.00005 1.91679 R27 2.86408 -0.00006 0.00068 0.00076 0.00145 2.86553 R28 2.06664 0.00006 -0.00002 0.00009 0.00008 2.06672 R29 2.06446 0.00002 -0.00048 -0.00057 -0.00105 2.06341 R30 2.92146 -0.00021 -0.00027 -0.00038 -0.00063 2.92083 R31 2.06791 -0.00004 -0.00005 -0.00005 -0.00010 2.06781 R32 2.90597 0.00013 0.00027 0.00045 0.00071 2.90668 R33 2.07706 -0.00004 -0.00004 -0.00009 -0.00013 2.07693 R34 2.92830 -0.00011 0.00047 0.00024 0.00072 2.92902 R35 2.07333 -0.00008 0.00009 -0.00003 0.00006 2.07339 R36 2.06054 -0.00008 -0.00002 0.00012 0.00010 2.06064 R37 2.74933 0.00001 0.00002 0.00014 0.00016 2.74949 R38 2.55016 -0.00001 0.00006 0.00002 0.00009 2.55025 R39 2.04954 -0.00001 0.00003 0.00006 0.00009 2.04963 R40 2.04394 0.00000 -0.00002 0.00001 -0.00001 2.04393 A1 1.76402 -0.00162 0.00590 0.00508 0.01098 1.77500 A2 1.78948 0.00189 -0.00185 -0.00087 -0.00271 1.78677 A3 1.93789 0.00023 -0.00401 -0.00311 -0.00713 1.93076 A4 1.78224 0.00025 -0.00263 -0.00092 -0.00354 1.77870 A5 2.04505 -0.00011 0.00053 -0.00065 -0.00011 2.04495 A6 2.10010 -0.00059 0.00254 0.00124 0.00376 2.10386 A7 1.84872 -0.00027 0.00033 -0.00176 -0.00144 1.84729 A8 1.79388 -0.00049 0.00026 0.00106 0.00131 1.79519 A9 1.96228 0.00110 -0.00116 -0.00102 -0.00218 1.96011 A10 1.79287 0.00023 0.00190 0.00281 0.00471 1.79758 A11 2.00419 -0.00051 0.00061 0.00130 0.00190 2.00609 A12 2.03805 -0.00015 -0.00163 -0.00220 -0.00384 2.03421 A13 2.11966 0.00433 -0.00731 -0.00288 -0.01020 2.10946 A14 2.11864 -0.00009 0.00259 0.00140 0.00399 2.12263 A15 1.94099 0.00018 0.00195 0.00512 0.00706 1.94805 A16 1.98205 0.00000 -0.00031 -0.00078 -0.00109 1.98096 A17 1.95095 -0.00004 -0.00118 -0.00153 -0.00271 1.94824 A18 1.83845 0.00015 -0.00018 -0.00046 -0.00064 1.83781 A19 1.89136 0.00010 -0.00006 0.00029 0.00023 1.89159 A20 1.94505 -0.00008 0.00153 0.00084 0.00219 1.94724 A21 2.08065 0.00025 -0.00005 0.00020 0.00014 2.08079 A22 2.09070 -0.00021 0.00026 -0.00015 0.00011 2.09081 A23 2.10667 -0.00004 0.00001 -0.00003 -0.00002 2.10665 A24 2.24711 0.00001 -0.00010 -0.00002 -0.00013 2.24698 A25 2.00908 -0.00003 0.00019 0.00012 0.00031 2.00938 A26 2.02699 0.00001 -0.00008 -0.00009 -0.00017 2.02682 A27 1.92260 0.00006 0.00349 0.00448 0.00796 1.93056 A28 1.91413 -0.00002 -0.00018 -0.00074 -0.00094 1.91319 A29 1.86586 -0.00002 -0.00472 -0.00526 -0.00998 1.85587 A30 1.91965 -0.00012 0.00022 -0.00019 0.00002 1.91967 A31 1.91655 0.00009 0.00039 0.00096 0.00137 1.91792 A32 1.92442 0.00001 0.00072 0.00067 0.00137 1.92580 A33 1.91359 -0.00016 0.00113 0.00072 0.00187 1.91546 A34 1.88377 0.00003 0.00049 0.00050 0.00092 1.88469 A35 1.92072 0.00005 -0.00072 -0.00048 -0.00118 1.91953 A36 2.02995 0.00019 -0.00078 -0.00022 -0.00097 2.02899 A37 1.83836 -0.00004 -0.00063 -0.00064 -0.00128 1.83708 A38 1.87565 -0.00007 0.00043 0.00004 0.00047 1.87612 A39 1.91474 0.00009 -0.00027 0.00042 0.00019 1.91493 A40 1.85996 -0.00005 0.00166 0.00071 0.00228 1.86223 A41 1.91479 -0.00002 -0.00138 -0.00178 -0.00313 1.91165 A42 1.95862 0.00006 -0.00091 -0.00046 -0.00133 1.95730 A43 1.91628 -0.00005 0.00044 0.00014 0.00056 1.91684 A44 1.89845 -0.00004 0.00045 0.00093 0.00139 1.89984 A45 1.87473 -0.00018 0.00075 0.00059 0.00134 1.87607 A46 1.91817 0.00006 0.00020 0.00005 0.00026 1.91842 A47 1.93831 0.00005 -0.00053 -0.00040 -0.00094 1.93737 A48 1.81105 0.00012 0.00037 0.00011 0.00043 1.81148 A49 1.95099 0.00001 -0.00039 -0.00006 -0.00042 1.95056 A50 1.96476 -0.00007 -0.00028 -0.00021 -0.00048 1.96428 A51 1.90033 0.00006 -0.00043 0.00034 -0.00004 1.90029 A52 1.95219 -0.00003 -0.00028 -0.00022 -0.00049 1.95171 A53 1.94579 -0.00004 -0.00040 -0.00030 -0.00072 1.94506 A54 1.79945 -0.00000 0.00128 0.00091 0.00210 1.80154 A55 1.93744 0.00004 -0.00010 -0.00062 -0.00071 1.93673 A56 1.92360 -0.00002 0.00004 -0.00002 0.00005 1.92365 A57 2.14722 0.00006 -0.00015 -0.00011 -0.00025 2.14697 A58 2.14034 -0.00010 -0.00001 0.00002 0.00001 2.14035 A59 1.99552 0.00005 0.00017 0.00010 0.00026 1.99579 A60 2.10140 0.00002 -0.00008 -0.00004 -0.00011 2.10129 A61 2.21849 0.00000 0.00012 0.00012 0.00024 2.21873 A62 1.96329 -0.00002 -0.00005 -0.00008 -0.00013 1.96316 A63 2.15815 0.00001 0.00007 0.00014 0.00021 2.15837 A64 1.99847 0.00000 0.00010 0.00007 0.00018 1.99865 A65 2.12654 -0.00001 -0.00017 -0.00022 -0.00039 2.12615 A66 2.09509 -0.00001 -0.00005 -0.00008 -0.00013 2.09496 A67 2.06659 0.00001 0.00002 0.00001 0.00003 2.06662 A68 2.12147 0.00000 0.00004 0.00006 0.00010 2.12157 D1 -2.75773 -0.00079 -0.01197 0.00595 -0.00602 -2.76375 D2 -0.92127 -0.00049 -0.01355 0.00619 -0.00738 -0.92865 D3 1.34353 0.00021 -0.01415 0.00523 -0.00890 1.33464 D4 -2.08840 0.00117 0.04586 0.04618 0.09201 -1.99639 D5 2.35257 -0.00044 0.04684 0.04593 0.09279 2.44536 D6 0.01934 0.00024 0.04535 0.04558 0.09094 0.11028 D7 0.73242 0.00066 -0.01483 -0.03188 -0.04672 0.68570 D8 2.55476 -0.00046 -0.00983 -0.02699 -0.03683 2.51793 D9 -1.42787 -0.00086 -0.00959 -0.02781 -0.03739 -1.46526 D10 -1.52551 -0.00030 0.04214 0.03388 0.07602 -1.44949 D11 2.88262 -0.00029 0.03988 0.03100 0.07088 2.95350 D12 0.67663 -0.00042 0.04239 0.03358 0.07597 0.75261 D13 -0.45141 0.00093 0.01879 0.02935 0.04814 -0.40327 D14 1.42437 0.00040 0.01987 0.03097 0.05084 1.47521 D15 -2.62778 0.00006 0.01963 0.03113 0.05076 -2.57701 D16 -1.42991 -0.00055 -0.01987 -0.02738 -0.04725 -1.47716 D17 2.93594 -0.00018 -0.02091 -0.02673 -0.04765 2.88829 D18 0.72647 0.00039 -0.02214 -0.02921 -0.05135 0.67512 D19 2.14268 -0.00031 -0.07655 -0.08172 -0.15825 1.98443 D20 0.02748 -0.00018 -0.07893 -0.08387 -0.16279 -0.13532 D21 -2.05889 -0.00018 -0.07693 -0.08119 -0.15815 -2.21704 D22 -2.35922 -0.00000 0.00677 0.00428 0.01108 -2.34814 D23 -0.39995 0.00007 0.00769 0.00474 0.01241 -0.38754 D24 1.78569 0.00007 0.00709 0.00421 0.01130 1.79700 D25 -2.64435 0.00008 -0.00195 0.00102 -0.00097 -2.64532 D26 1.66169 0.00006 -0.00309 -0.00016 -0.00321 1.65848 D27 -0.50100 0.00014 -0.00263 0.00027 -0.00237 -0.50337 D28 -2.28438 -0.00016 0.01173 0.00690 0.01864 -2.26573 D29 -0.05741 -0.00001 0.01185 0.00747 0.01935 -0.03806 D30 1.98456 -0.00004 0.01225 0.00754 0.01979 2.00435 D31 2.46047 0.00005 -0.01489 -0.00898 -0.02387 2.43660 D32 0.33618 -0.00005 -0.01464 -0.00909 -0.02376 0.31242 D33 -1.71625 0.00004 -0.01538 -0.00966 -0.02504 -1.74128 D34 1.15826 0.00008 -0.00388 -0.00286 -0.00676 1.15151 D35 -0.98430 0.00003 -0.00487 -0.00396 -0.00880 -0.99311 D36 -3.05886 0.00004 -0.00450 -0.00342 -0.00791 -3.06677 D37 -1.87507 0.00012 -0.00611 -0.00309 -0.00922 -1.88429 D38 2.26555 0.00007 -0.00711 -0.00418 -0.01127 2.25428 D39 0.19099 0.00007 -0.00674 -0.00365 -0.01038 0.18061 D40 0.09201 0.00004 -0.00012 0.00209 0.00197 0.09398 D41 -3.06432 0.00004 0.00074 0.00258 0.00333 -3.06099 D42 3.12433 -0.00001 0.00215 0.00231 0.00446 3.12879 D43 -0.03200 -0.00001 0.00302 0.00281 0.00583 -0.02617 D44 3.06950 -0.00001 0.00101 -0.00050 0.00051 3.07001 D45 -0.07818 -0.00003 0.00112 -0.00090 0.00021 -0.07796 D46 0.03780 0.00000 -0.00126 -0.00074 -0.00200 0.03580 D47 -3.10987 -0.00001 -0.00115 -0.00115 -0.00230 -3.11217 D48 3.13798 0.00002 -0.00294 -0.00351 -0.00645 3.13153 D49 0.01106 0.00002 -0.00380 -0.00400 -0.00781 0.00325 D50 -0.00872 0.00001 0.00000 -0.00004 -0.00004 -0.00876 D51 -3.13565 0.00001 -0.00086 -0.00053 -0.00139 -3.13704 D52 -3.13801 0.00001 0.00242 0.00305 0.00548 -3.13254 D53 0.00610 -0.00002 0.00238 0.00268 0.00506 0.01116 D54 0.00874 0.00002 -0.00055 -0.00045 -0.00099 0.00774 D55 -3.13033 -0.00001 -0.00059 -0.00082 -0.00141 -3.13174 D56 1.16310 0.00005 -0.00776 -0.01144 -0.01917 1.14393 D57 -3.05602 0.00009 -0.00643 -0.01056 -0.01703 -3.07305 D58 -0.94246 0.00005 -0.00617 -0.00959 -0.01577 -0.95823 D59 -3.00818 -0.00002 -0.00560 -0.00959 -0.01516 -3.02334 D60 -0.94411 0.00002 -0.00428 -0.00872 -0.01302 -0.95714 D61 1.16944 -0.00002 -0.00401 -0.00775 -0.01175 1.15769 D62 -0.88737 -0.00001 -0.00431 -0.00827 -0.01254 -0.89991 D63 1.17670 0.00003 -0.00299 -0.00739 -0.01041 1.16629 D64 -2.99293 -0.00001 -0.00272 -0.00642 -0.00914 -3.00207 D65 1.79193 0.00007 -0.00341 -0.00244 -0.00586 1.78607 D66 -0.23911 0.00002 -0.00413 -0.00280 -0.00693 -0.24604 D67 -2.36085 0.00002 -0.00381 -0.00258 -0.00640 -2.36725 D68 -2.33318 0.00002 -0.00209 -0.00124 -0.00333 -2.33652 D69 1.91896 -0.00003 -0.00281 -0.00160 -0.00440 1.91456 D70 -0.20278 -0.00003 -0.00249 -0.00138 -0.00387 -0.20665 D71 -0.27903 0.00003 -0.00306 -0.00216 -0.00522 -0.28425 D72 -2.31007 -0.00002 -0.00378 -0.00252 -0.00629 -2.31636 D73 1.85137 -0.00002 -0.00346 -0.00230 -0.00575 1.84562 D74 -2.54110 0.00007 0.01113 0.00645 0.01759 -2.52351 D75 -0.46566 0.00006 0.01127 0.00682 0.01810 -0.44756 D76 1.59373 0.00005 0.01199 0.00701 0.01900 1.61273 D77 1.64588 -0.00005 0.01092 0.00574 0.01666 1.66255 D78 -2.56187 -0.00005 0.01106 0.00611 0.01717 -2.54470 D79 -0.50248 -0.00006 0.01178 0.00630 0.01807 -0.48441 D80 -0.47790 -0.00000 0.01065 0.00523 0.01587 -0.46203 D81 1.59754 -0.00001 0.01079 0.00559 0.01637 1.61391 D82 -2.62626 -0.00001 0.01151 0.00579 0.01727 -2.60899 D83 0.45635 0.00015 -0.00530 -0.00230 -0.00760 0.44875 D84 -1.58268 0.00009 -0.00539 -0.00311 -0.00851 -1.59119 D85 2.63144 0.00006 -0.00600 -0.00287 -0.00886 2.62258 D86 2.45662 0.00003 -0.00416 -0.00155 -0.00573 2.45089 D87 0.41760 -0.00003 -0.00425 -0.00236 -0.00664 0.41096 D88 -1.65147 -0.00006 -0.00486 -0.00212 -0.00698 -1.65846 D89 -1.71405 0.00009 -0.00455 -0.00166 -0.00623 -1.72028 D90 2.53011 0.00003 -0.00464 -0.00247 -0.00714 2.52297 D91 0.46104 -0.00000 -0.00525 -0.00224 -0.00748 0.45356 D92 3.14146 -0.00002 -0.00019 -0.00055 -0.00074 3.14072 D93 -0.00964 0.00001 -0.00056 -0.00068 -0.00124 -0.01088 D94 -0.00286 0.00002 -0.00014 -0.00015 -0.00029 -0.00316 D95 3.12922 0.00004 -0.00051 -0.00028 -0.00079 3.12843 D96 -0.01859 -0.00001 -0.00028 -0.00067 -0.00095 -0.01954 D97 3.13282 -0.00003 0.00010 -0.00054 -0.00044 3.13238 D98 3.12952 0.00001 -0.00040 -0.00023 -0.00063 3.12888 D99 -0.00226 -0.00001 -0.00002 -0.00011 -0.00012 -0.00238 Item Value Threshold Converged? Maximum Force 0.004332 0.002500 NO RMS Force 0.000474 0.001667 YES Maximum Displacement 0.368882 0.010000 NO RMS Displacement 0.081431 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.870280 0.000000 3 O 1.680086 1.619794 0.000000 4 O 1.586788 4.048280 2.534135 0.000000 5 O 1.586695 3.143642 2.546140 2.464727 0.000000 6 O 3.523069 1.595951 2.565575 4.868883 4.124487 7 O 4.125476 1.604821 2.521114 4.940563 4.455759 8 O 6.599139 7.979203 6.526441 5.515755 7.906189 9 O 5.203927 6.982844 5.543116 4.466160 6.670008 10 O 4.353882 6.145456 4.569306 2.905635 5.274959 11 O 1.476837 3.483203 2.598400 2.615124 2.660873 12 O 3.216629 1.484293 2.579132 4.464852 2.723933 13 O 6.070973 8.537992 6.932784 4.595452 6.794511 14 O 9.525269 11.616483 10.148236 7.966848 9.724950 15 N 6.545527 8.449314 6.890534 4.992160 7.267592 16 N 7.633486 9.904440 8.354851 6.066911 8.054566 17 C 2.652821 5.196540 3.624679 1.451014 3.746529 18 C 5.722129 7.437925 5.880301 4.288235 6.682234 19 C 3.649104 5.637161 4.031764 2.440094 4.875964 20 C 6.068837 7.882222 6.317199 4.798483 7.260208 21 C 4.924508 6.983235 5.411944 3.812011 6.209273 22 C 6.599398 8.857158 7.268805 5.036824 7.225629 23 C 8.558702 10.607883 9.111619 6.980316 8.883969 24 C 7.497122 9.147948 7.669981 5.955766 8.082222 25 C 8.427560 10.171138 8.714191 6.862014 8.839891 26 H 2.157813 2.602270 2.558356 3.282264 0.990372 27 H 3.463767 2.174681 2.559644 4.673846 4.409659 28 H 4.434092 2.161537 2.905888 5.076478 4.519916 29 H 6.386726 7.730778 6.324495 5.480653 7.802032 30 H 5.875351 7.780996 6.362247 5.168404 7.317832 31 H 7.911149 10.346660 8.803016 6.394702 8.260354 32 H 2.674214 5.248167 3.789370 2.089764 3.930678 33 H 3.367055 6.048554 4.508501 2.046670 4.118558 34 H 6.247565 7.588280 6.120967 4.902953 7.204616 35 H 3.496599 4.998588 3.470376 2.656816 4.873593 36 H 6.944169 8.911594 7.328063 5.625399 8.083001 37 H 5.162412 7.525484 5.944828 4.015124 6.324832 38 H 7.632630 8.974848 7.566679 6.169937 8.273804 39 H 9.250594 10.816403 9.423138 7.712363 9.596884 6 7 8 9 10 6 O 0.000000 7 O 2.504847 0.000000 8 O 8.290238 7.995884 0.000000 9 O 6.971900 7.461364 2.629885 0.000000 10 O 6.937028 6.417982 3.192551 3.540525 0.000000 11 O 3.460226 4.855407 6.831435 4.936699 5.111034 12 O 2.597686 2.628335 9.090925 8.035772 6.883440 13 O 9.200036 9.136785 4.358875 4.279238 3.015017 14 O 12.681385 11.912116 7.491248 8.534115 6.097196 15 N 9.294824 8.646845 3.592337 4.783081 2.359759 16 N 10.812461 10.329059 5.650336 6.332807 4.192954 17 C 5.734746 6.040540 4.590345 3.280351 2.410254 18 C 8.153295 7.577329 2.388071 3.616338 1.412761 19 C 6.148518 6.121758 3.126083 2.413896 1.430483 20 C 8.315409 8.117404 1.414202 2.467331 2.394439 21 C 7.280321 7.475182 2.428134 1.428107 2.382561 22 C 9.664372 9.284131 4.404220 4.974131 2.978190 23 C 11.630364 10.871433 6.304419 7.400678 4.930071 24 C 10.119875 9.164303 4.408044 6.012171 3.337991 25 C 11.221065 10.230895 5.670988 7.178277 4.488275 26 H 3.643558 3.949176 8.554091 7.350748 6.013602 27 H 0.972074 2.910341 7.574207 6.182076 6.515264 28 H 3.369117 0.972717 8.245049 7.925028 6.442137 29 H 7.861695 7.819803 0.977317 1.962664 3.598145 30 H 7.677178 8.340860 3.153526 0.969610 4.298380 31 H 11.219018 10.899522 6.350848 6.724337 4.865339 32 H 5.493161 6.244692 4.946811 3.056309 3.353921 33 H 6.683019 6.926810 4.978302 3.847791 2.601444 34 H 8.335760 7.494538 2.343997 4.182425 2.061492 35 H 5.400063 5.340125 3.136197 2.437083 2.074940 36 H 9.331691 9.196295 2.077514 3.072854 3.241464 37 H 7.828204 8.182737 3.313442 2.089786 2.916109 38 H 9.948497 8.807559 4.214602 6.128561 3.467208 39 H 11.928909 10.757058 6.419075 8.117475 5.348495 11 12 13 14 15 11 O 0.000000 12 O 3.940033 0.000000 13 O 6.468538 9.045545 0.000000 14 O 10.362768 11.871928 4.569761 0.000000 15 N 7.266860 9.085308 2.307349 4.061529 0.000000 16 N 8.316306 10.277115 2.284115 2.287170 2.334666 17 C 3.026053 5.774159 3.518542 7.471368 4.300526 18 C 6.355226 8.251258 2.799269 5.531101 1.472124 19 C 4.054343 6.481332 3.317543 7.185885 3.461835 20 C 6.351940 8.822944 2.947637 6.416323 2.563013 21 C 4.988474 7.882346 2.931671 7.151371 3.454612 22 C 7.205070 9.359991 1.223817 3.591055 1.399811 23 C 9.384795 10.959749 3.619971 1.218379 2.846292 24 C 8.367723 9.745620 3.548571 3.576475 1.382517 25 C 9.340338 10.636296 4.070520 2.396076 2.408551 26 H 3.085394 1.834492 7.731981 10.573017 8.075070 27 H 3.194465 3.382683 8.748727 12.414975 8.868882 28 H 5.386623 2.757930 9.193374 11.624817 8.560785 29 H 6.425135 8.903094 4.757722 8.283984 4.366464 30 H 5.447739 8.794368 4.431652 8.769904 5.238570 31 H 8.505699 10.636393 2.471687 2.482097 3.241361 32 H 2.470574 5.864691 4.123645 8.348129 5.180331 33 H 3.786479 6.445762 2.790785 6.674921 3.956442 34 H 6.959727 8.481299 3.844578 5.919008 2.052384 35 H 3.854075 6.032096 4.389642 8.110596 4.248317 36 H 7.164781 9.803332 2.739781 6.014246 2.631797 37 H 5.137349 8.282400 2.326601 6.825051 3.583437 38 H 8.545846 9.663643 4.384981 4.508389 2.081366 39 H 10.236258 11.263412 5.152094 2.704985 3.389299 16 17 18 19 20 16 N 0.000000 17 C 5.357081 0.000000 18 C 3.696357 3.560790 0.000000 19 C 5.080581 1.516373 2.351178 0.000000 20 C 4.408155 3.718530 1.545635 2.420500 0.000000 21 C 4.943816 2.534499 2.435878 1.538148 1.549971 22 C 1.378426 4.189614 2.477613 3.760003 3.102453 23 C 1.414982 6.444709 4.315601 6.042249 5.242708 24 C 2.675063 5.485118 2.470040 4.624859 3.680056 25 C 2.386112 6.431515 3.734676 5.764984 4.854056 26 H 8.956420 4.604191 7.425822 5.620807 8.019281 27 H 10.465916 5.327106 7.652048 5.610935 7.669647 28 H 10.188284 6.277160 7.599702 6.352971 8.312034 29 H 6.325173 4.502641 3.094569 3.125633 1.919494 30 H 6.549371 3.873441 4.237332 3.209341 2.912961 31 H 1.014320 5.636304 4.495858 5.577456 5.033736 32 H 6.163606 1.093659 4.365364 2.151579 4.178772 33 H 4.568041 1.091908 3.592318 2.148998 3.859707 34 H 4.385948 4.377763 1.094237 3.053618 2.145497 35 H 6.075292 2.153571 2.937780 1.099065 2.923419 36 H 4.053151 4.440418 2.202303 3.336914 1.097191 37 H 4.549457 2.593821 2.972767 2.180662 2.181659 38 H 3.756947 5.813667 2.581942 4.778911 3.823726 39 H 3.377144 7.387956 4.595157 6.683056 5.750596 21 22 23 24 25 21 C 0.000000 22 C 3.576611 0.000000 23 C 6.020276 2.518629 0.000000 24 C 4.749385 2.418061 2.429732 0.000000 25 C 5.858615 2.846768 1.454967 1.349533 0.000000 26 H 6.990955 8.122680 9.728716 8.827638 9.608213 27 H 6.620055 9.254609 11.326607 9.752272 10.906766 28 H 7.780760 9.232052 10.626211 8.955267 9.951797 29 H 2.304109 5.019409 7.101925 5.298899 6.558377 30 H 1.962875 5.246734 7.688133 6.506639 7.594000 31 H 5.365790 2.028888 2.072470 3.689312 3.306357 32 H 2.738740 4.977534 7.339863 6.433454 7.392112 33 H 2.832277 3.534501 5.730590 5.157598 5.927913 34 H 3.243789 3.339072 4.711415 2.459661 3.809055 35 H 2.160181 4.754336 6.940370 5.272226 6.500032 36 H 2.215917 2.891118 4.914070 3.708177 4.694119 37 H 1.090445 3.270319 5.783227 4.957812 5.888953 38 H 5.003163 3.359397 3.431897 1.084617 2.130989 39 H 6.834103 3.928320 2.187278 2.125773 1.081604 26 27 28 29 30 26 H 0.000000 27 H 4.128845 0.000000 28 H 4.001690 3.827109 0.000000 29 H 8.421632 7.077940 8.180010 0.000000 30 H 8.031762 6.867449 8.832714 2.473815 0.000000 31 H 9.197377 10.884729 10.782660 6.941014 6.835222 32 H 4.737889 5.003442 6.626452 4.649254 3.503178 33 H 5.065035 6.339184 7.071624 5.021626 4.282531 34 H 7.855616 7.839704 7.467922 3.183135 4.871231 35 H 5.468109 4.797632 5.660041 2.964769 3.373652 36 H 8.894092 8.677330 9.379537 2.576137 3.199730 37 H 7.187479 7.208416 8.474004 3.230679 2.188200 38 H 8.936689 9.575670 8.576975 5.144367 6.714616 39 H 10.315250 11.647367 10.407031 7.346418 8.563126 31 32 33 34 35 31 H 0.000000 32 H 6.346313 0.000000 33 H 4.723074 1.794024 0.000000 34 H 5.284611 5.183454 4.546405 0.000000 35 H 6.630622 2.528497 3.055519 3.314277 0.000000 36 H 4.597753 4.845204 4.366590 2.812310 3.962678 37 H 4.781847 2.694036 2.520604 3.948857 3.026167 38 H 4.770711 6.762800 5.674660 2.096822 5.218278 39 H 4.219939 8.376180 6.923654 4.469180 7.339211 36 37 38 39 36 H 0.000000 37 H 2.391736 0.000000 38 H 4.027764 5.423361 0.000000 39 H 5.609823 6.929188 2.487442 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.750396 -0.507873 -1.070922 2 15 0 -4.891572 -0.565151 0.839730 3 8 0 -3.343741 -0.251414 0.479839 4 8 0 -1.191814 -0.635971 -0.802019 5 8 0 -3.160178 -2.015723 -1.346729 6 8 0 -5.715178 0.722593 0.380986 7 8 0 -4.914944 -0.456958 2.440729 8 8 0 2.141122 3.160669 1.411715 9 8 0 0.608342 3.450192 -0.705608 10 8 0 1.199592 0.217121 0.610824 11 8 0 -3.191404 0.568213 -1.981195 12 8 0 -5.357335 -1.847216 0.254495 13 8 0 3.255489 0.207611 -1.594516 14 8 0 6.472308 -2.730855 -0.216035 15 7 0 3.541406 -0.065290 0.678727 16 7 0 4.843117 -1.256207 -0.850303 17 6 0 -0.249057 0.342371 -1.311429 18 6 0 2.413717 0.823654 1.003140 19 6 0 0.396490 1.105729 -0.171280 20 6 0 2.460563 2.240248 0.386655 21 6 0 1.331096 2.218869 -0.674599 22 6 0 3.834144 -0.335884 -0.663120 23 6 0 5.601147 -1.949398 0.122862 24 6 0 4.215121 -0.718735 1.693849 25 6 0 5.205318 -1.610699 1.481365 26 1 0 -4.060159 -2.220696 -0.987764 27 1 0 -5.175894 1.529753 0.330049 28 1 0 -4.645309 -1.292014 2.860440 29 1 0 1.500054 3.780258 1.011354 30 1 0 0.989884 4.011300 -1.398232 31 1 0 5.067812 -1.458074 -1.818604 32 1 0 -0.765553 1.036170 -1.980730 33 1 0 0.510287 -0.219230 -1.859393 34 1 0 2.440446 0.937354 2.091126 35 1 0 -0.380194 1.554311 0.463923 36 1 0 3.442885 2.462007 -0.048883 37 1 0 1.739738 1.971677 -1.654893 38 1 0 3.888979 -0.453778 2.693760 39 1 0 5.715575 -2.096215 2.302205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3465028 0.0808593 0.0756728 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2787.9915648834 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45195160 A.U. after 12 cycles Convg = 0.6309D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005636709 RMS 0.000616701 Step number 46 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 3.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.05481 0.00012 0.00210 0.00263 0.00330 Eigenvalues --- 0.00440 0.00543 0.00796 0.01142 0.01468 Eigenvalues --- 0.01688 0.02463 0.02599 0.02632 0.02668 Eigenvalues --- 0.02726 0.02807 0.02826 0.03040 0.03471 Eigenvalues --- 0.03591 0.03963 0.04234 0.04653 0.05232 Eigenvalues --- 0.05322 0.05400 0.05678 0.05716 0.05957 Eigenvalues --- 0.06115 0.06598 0.06710 0.07567 0.07729 Eigenvalues --- 0.08553 0.09271 0.10915 0.12165 0.13370 Eigenvalues --- 0.14048 0.14784 0.15048 0.15421 0.15774 Eigenvalues --- 0.15839 0.15920 0.15997 0.16003 0.16050 Eigenvalues --- 0.16300 0.16534 0.16681 0.17755 0.18086 Eigenvalues --- 0.18575 0.19884 0.19955 0.21087 0.21728 Eigenvalues --- 0.22056 0.22378 0.22474 0.23343 0.23793 Eigenvalues --- 0.24513 0.24751 0.24991 0.25505 0.26755 Eigenvalues --- 0.28027 0.28384 0.30496 0.33646 0.33800 Eigenvalues --- 0.34193 0.34300 0.34324 0.34777 0.36025 Eigenvalues --- 0.37413 0.38753 0.41398 0.43529 0.45053 Eigenvalues --- 0.48538 0.49088 0.49449 0.51095 0.51655 Eigenvalues --- 0.51734 0.52483 0.54237 0.56675 0.60413 Eigenvalues --- 0.61041 0.62599 0.65407 0.66646 0.76699 Eigenvalues --- 0.77257 0.78349 0.80108 0.91033 0.93467 Eigenvalues --- 0.94486 0.95239 0.99061 0.99928 1.02104 Eigenvalues --- 1.432501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.054812 Eigenvector: 1 R1 -0.09045 R2 0.12796 R3 0.08754 R4 -0.01432 R5 0.00999 R6 0.01014 R7 0.00810 R8 -0.04053 R9 -0.08335 R10 -0.04408 R11 0.00588 R12 -0.00937 R13 -0.05933 R14 -0.01922 R15 0.01365 R16 -0.01577 R17 0.05420 R18 -0.07889 R19 -0.00169 R20 0.00464 R21 -0.05627 R22 -0.01837 R23 0.02219 R24 -0.00587 R25 -0.01110 R26 -0.00153 R27 0.01466 R28 0.01054 R29 0.00994 R30 -0.00879 R31 -0.00373 R32 0.01185 R33 0.00754 R34 -0.03694 R35 0.00559 R36 -0.00626 R37 -0.02122 R38 0.00006 R39 -0.00341 R40 0.00326 A1 -0.12927 A2 0.27888 A3 -0.09084 A4 -0.04488 A5 0.06129 A6 -0.05910 A7 -0.10556 A8 0.08285 A9 -0.02358 A10 0.02341 A11 -0.03636 A12 0.05969 A13 0.02192 A14 -0.30226 A15 -0.07700 A16 0.04441 A17 0.02155 A18 0.02157 A19 -0.01955 A20 -0.00052 A21 -0.01617 A22 0.01700 A23 0.00008 A24 0.00005 A25 -0.00497 A26 0.00496 A27 -0.16207 A28 0.02917 A29 0.14801 A30 0.00315 A31 -0.03007 A32 0.01514 A33 0.00742 A34 -0.04381 A35 0.00512 A36 -0.00397 A37 0.03198 A38 0.00611 A39 -0.08916 A40 0.02542 A41 0.06098 A42 0.09951 A43 0.00040 A44 -0.09596 A45 -0.05214 A46 -0.01652 A47 0.04876 A48 0.03977 A49 -0.01239 A50 -0.01146 A51 -0.04948 A52 -0.01133 A53 0.02056 A54 -0.03993 A55 0.04689 A56 0.02885 A57 -0.00326 A58 -0.00068 A59 0.00354 A60 -0.00052 A61 -0.00092 A62 0.00132 A63 -0.01591 A64 -0.00330 A65 0.01928 A66 0.01021 A67 0.00057 A68 -0.01058 D1 -0.11566 D2 -0.12347 D3 -0.06294 D4 0.19003 D5 -0.05701 D6 0.01691 D7 0.07768 D8 0.00511 D9 0.00003 D10 0.02914 D11 0.00775 D12 -0.10766 D13 0.25035 D14 0.31437 D15 0.38511 D16 0.00093 D17 0.07980 D18 0.06887 D19 -0.03604 D20 0.04580 D21 -0.07262 D22 -0.02188 D23 -0.01058 D24 -0.00250 D25 -0.02720 D26 0.05613 D27 0.01146 D28 -0.00752 D29 -0.03827 D30 -0.05328 D31 0.13828 D32 0.05389 D33 0.12130 D34 0.01032 D35 0.06598 D36 0.03781 D37 0.00058 D38 0.05624 D39 0.02807 D40 -0.05696 D41 -0.08983 D42 -0.04609 D43 -0.07896 D44 0.02734 D45 0.03981 D46 0.01843 D47 0.03090 D48 0.05663 D49 0.08939 D50 0.02611 D51 0.05887 D52 -0.08646 D53 -0.03246 D54 -0.05569 D55 -0.00169 D56 0.08886 D57 0.12450 D58 0.06940 D59 0.02156 D60 0.05720 D61 0.00210 D62 0.02291 D63 0.05855 D64 0.00346 D65 -0.01934 D66 0.00299 D67 -0.00125 D68 -0.04787 D69 -0.02553 D70 -0.02978 D71 -0.00521 D72 0.01713 D73 0.01288 D74 0.01410 D75 -0.04238 D76 -0.00892 D77 0.04907 D78 -0.00741 D79 0.02605 D80 0.04975 D81 -0.00673 D82 0.02673 D83 -0.02018 D84 0.06587 D85 0.01965 D86 -0.06700 D87 0.01905 D88 -0.02717 D89 -0.06298 D90 0.02307 D91 -0.02315 D92 0.02178 D93 0.04385 D94 -0.03664 D95 -0.01457 D96 0.04363 D97 0.02078 D98 0.03037 D99 0.00752 Cosine: 0.944 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.00073 -1.00073 Cosine: 0.944 > 0.500 Length: 1.715 GDIIS step was calculated using 2 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.14005522 RMS(Int)= 0.00610899 Iteration 2 RMS(Cart)= 0.03572123 RMS(Int)= 0.00019001 Iteration 3 RMS(Cart)= 0.00049994 RMS(Int)= 0.00006793 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006793 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.17490 -0.00011 0.00433 -0.01080 -0.00647 3.16843 R2 2.99859 0.00152 -0.00342 0.01595 0.01253 3.01112 R3 2.99842 0.00115 -0.00337 0.01009 0.00672 3.00514 R4 2.79082 0.00000 0.00115 -0.00102 0.00013 2.79095 R5 3.06097 0.00263 -0.00045 0.00354 0.00309 3.06405 R6 3.01591 -0.00145 0.00073 -0.00028 0.00046 3.01637 R7 3.03267 -0.00150 -0.00065 -0.00129 -0.00194 3.03073 R8 2.80491 0.00007 0.00145 -0.00376 -0.00231 2.80260 R9 2.74202 -0.00099 0.00100 -0.01061 -0.00961 2.73241 R10 1.87153 0.00133 0.00095 -0.00278 -0.00183 1.86970 R11 1.83695 0.00005 0.00033 0.00127 0.00160 1.83856 R12 1.83817 -0.00009 0.00015 -0.00105 -0.00090 1.83727 R13 2.67245 0.00004 0.00003 -0.00669 -0.00665 2.66580 R14 1.84686 -0.00003 0.00030 -0.00235 -0.00205 1.84481 R15 2.69873 0.00033 -0.00009 0.00191 0.00182 2.70055 R16 1.83230 -0.00009 0.00022 -0.00233 -0.00211 1.83019 R17 2.66973 0.00027 -0.00195 0.00503 0.00307 2.67280 R18 2.70322 0.00004 0.00119 -0.00742 -0.00630 2.69692 R19 2.31268 0.00005 0.00046 0.00035 0.00082 2.31350 R20 2.30240 0.00008 -0.00013 0.00052 0.00039 2.30279 R21 2.78191 -0.00010 0.00211 -0.00412 -0.00201 2.77990 R22 2.64526 -0.00037 -0.00026 -0.00330 -0.00356 2.64170 R23 2.61258 0.00024 -0.00038 0.00265 0.00227 2.61484 R24 2.60485 0.00010 -0.00030 -0.00078 -0.00108 2.60377 R25 2.67393 -0.00017 0.00052 -0.00107 -0.00055 2.67338 R26 1.91679 -0.00003 0.00005 -0.00013 -0.00008 1.91671 R27 2.86553 -0.00002 0.00145 0.00236 0.00381 2.86933 R28 2.06672 0.00009 0.00008 0.00166 0.00174 2.06845 R29 2.06341 0.00004 -0.00105 0.00076 -0.00029 2.06312 R30 2.92083 -0.00025 -0.00063 -0.00342 -0.00399 2.91683 R31 2.06781 -0.00005 -0.00010 -0.00059 -0.00070 2.06711 R32 2.90668 0.00020 0.00071 0.00237 0.00305 2.90973 R33 2.07693 -0.00003 -0.00013 0.00032 0.00019 2.07712 R34 2.92902 -0.00016 0.00072 -0.00543 -0.00465 2.92437 R35 2.07339 -0.00006 0.00006 0.00057 0.00063 2.07402 R36 2.06064 -0.00012 0.00010 -0.00094 -0.00084 2.05981 R37 2.74949 -0.00007 0.00016 -0.00237 -0.00221 2.74728 R38 2.55025 -0.00002 0.00009 0.00009 0.00018 2.55043 R39 2.04963 -0.00004 0.00009 -0.00030 -0.00021 2.04942 R40 2.04393 0.00000 -0.00001 0.00046 0.00046 2.04439 A1 1.77500 -0.00213 0.01099 -0.01497 -0.00398 1.77102 A2 1.78677 0.00287 -0.00271 0.03651 0.03383 1.82059 A3 1.93076 0.00001 -0.00713 -0.01269 -0.01985 1.91091 A4 1.77870 0.00005 -0.00354 -0.00338 -0.00691 1.77179 A5 2.04495 0.00001 -0.00011 0.00462 0.00445 2.04940 A6 2.10386 -0.00073 0.00377 -0.00729 -0.00348 2.10038 A7 1.84729 -0.00048 -0.00144 -0.01657 -0.01808 1.82921 A8 1.79519 -0.00043 0.00131 0.01141 0.01278 1.80796 A9 1.96011 0.00140 -0.00218 -0.00222 -0.00448 1.95562 A10 1.79758 0.00027 0.00471 0.00636 0.01112 1.80870 A11 2.00609 -0.00070 0.00190 -0.00241 -0.00061 2.00548 A12 2.03421 -0.00015 -0.00384 0.00345 -0.00040 2.03381 A13 2.10946 0.00564 -0.01021 0.01126 0.00106 2.11051 A14 2.12263 -0.00057 0.00399 -0.03762 -0.03363 2.08900 A15 1.94805 0.00015 0.00707 -0.00026 0.00681 1.95486 A16 1.98096 0.00005 -0.00109 0.00481 0.00372 1.98468 A17 1.94824 -0.00001 -0.00272 0.00168 -0.00103 1.94720 A18 1.83781 0.00016 -0.00064 0.00171 0.00107 1.83888 A19 1.89159 0.00010 0.00023 -0.00160 -0.00137 1.89021 A20 1.94724 -0.00004 0.00219 0.00180 0.00339 1.95063 A21 2.08079 0.00021 0.00014 -0.00135 -0.00121 2.07958 A22 2.09081 -0.00017 0.00011 0.00116 0.00127 2.09209 A23 2.10665 -0.00005 -0.00002 -0.00014 -0.00017 2.10648 A24 2.24698 0.00002 -0.00013 -0.00011 -0.00026 2.24672 A25 2.00938 -0.00004 0.00031 -0.00051 -0.00022 2.00916 A26 2.02682 0.00002 -0.00017 0.00062 0.00044 2.02726 A27 1.93056 -0.00019 0.00797 -0.01527 -0.00731 1.92325 A28 1.91319 0.00005 -0.00094 0.00225 0.00128 1.91447 A29 1.85587 0.00014 -0.00999 0.01263 0.00263 1.85850 A30 1.91967 -0.00009 0.00002 0.00020 0.00022 1.91989 A31 1.91792 0.00008 0.00137 -0.00167 -0.00029 1.91763 A32 1.92580 0.00002 0.00137 0.00215 0.00351 1.92931 A33 1.91546 -0.00011 0.00187 0.00390 0.00583 1.92129 A34 1.88469 -0.00004 0.00093 -0.00417 -0.00344 1.88125 A35 1.91953 0.00005 -0.00118 -0.00062 -0.00173 1.91780 A36 2.02899 0.00018 -0.00097 -0.00065 -0.00153 2.02745 A37 1.83708 -0.00003 -0.00128 0.00073 -0.00060 1.83648 A38 1.87612 -0.00005 0.00047 0.00088 0.00138 1.87750 A39 1.91493 -0.00001 0.00019 -0.00982 -0.00956 1.90537 A40 1.86223 -0.00003 0.00228 0.00483 0.00685 1.86908 A41 1.91165 0.00003 -0.00314 0.00253 -0.00054 1.91111 A42 1.95730 0.00022 -0.00133 0.01017 0.00901 1.96631 A43 1.91684 -0.00008 0.00056 0.00103 0.00153 1.91837 A44 1.89984 -0.00014 0.00139 -0.00872 -0.00732 1.89252 A45 1.87607 -0.00026 0.00134 -0.00637 -0.00498 1.87109 A46 1.91842 0.00006 0.00026 -0.00174 -0.00147 1.91696 A47 1.93737 0.00010 -0.00094 0.00540 0.00443 1.94179 A48 1.81148 0.00018 0.00043 0.00480 0.00508 1.81656 A49 1.95056 0.00000 -0.00042 -0.00009 -0.00046 1.95010 A50 1.96428 -0.00009 -0.00048 -0.00240 -0.00281 1.96147 A51 1.90029 0.00003 -0.00004 -0.00253 -0.00248 1.89781 A52 1.95171 -0.00000 -0.00049 -0.00171 -0.00213 1.94957 A53 1.94506 -0.00004 -0.00073 0.00150 0.00072 1.94578 A54 1.80154 -0.00004 0.00210 -0.00231 -0.00048 1.80106 A55 1.93673 0.00007 -0.00071 0.00379 0.00314 1.93987 A56 1.92365 -0.00002 0.00005 0.00102 0.00114 1.92479 A57 2.14697 0.00005 -0.00026 -0.00042 -0.00067 2.14630 A58 2.14035 -0.00011 0.00001 -0.00053 -0.00052 2.13983 A59 1.99579 0.00006 0.00026 0.00092 0.00118 1.99696 A60 2.10129 0.00002 -0.00011 -0.00002 -0.00013 2.10116 A61 2.21873 -0.00001 0.00024 0.00012 0.00036 2.21910 A62 1.96316 -0.00001 -0.00013 -0.00011 -0.00024 1.96292 A63 2.15837 -0.00003 0.00021 -0.00171 -0.00150 2.15687 A64 1.99865 0.00001 0.00018 -0.00020 -0.00002 1.99863 A65 2.12615 0.00003 -0.00039 0.00190 0.00151 2.12766 A66 2.09496 0.00001 -0.00013 0.00112 0.00099 2.09594 A67 2.06662 0.00000 0.00003 0.00002 0.00004 2.06666 A68 2.12157 -0.00001 0.00010 -0.00112 -0.00102 2.12055 D1 -2.76375 -0.00104 -0.00603 0.01990 0.01393 -2.74983 D2 -0.92865 -0.00081 -0.00739 0.02207 0.01473 -0.91392 D3 1.33464 0.00023 -0.00890 0.03007 0.02106 1.35570 D4 -1.99639 0.00169 0.09208 0.04565 0.13773 -1.85866 D5 2.44536 -0.00077 0.09285 0.01209 0.10495 2.55031 D6 0.11028 0.00018 0.09101 0.02154 0.11254 0.22282 D7 0.68570 0.00090 -0.04676 -0.05232 -0.09902 0.58668 D8 2.51793 -0.00055 -0.03685 -0.05904 -0.09592 2.42201 D9 -1.46526 -0.00107 -0.03741 -0.06171 -0.09915 -1.56440 D10 -1.44949 -0.00032 0.07608 0.02007 0.09604 -1.35344 D11 2.95350 -0.00029 0.07093 0.01437 0.08534 3.03884 D12 0.75261 -0.00064 0.07603 0.00373 0.07982 0.83243 D13 -0.40327 0.00119 0.04817 0.05416 0.10241 -0.30086 D14 1.47521 0.00066 0.05088 0.06347 0.11429 1.58951 D15 -2.57701 0.00022 0.05080 0.07121 0.12200 -2.45502 D16 -1.47716 -0.00075 -0.04728 -0.03741 -0.08466 -1.56182 D17 2.88829 -0.00018 -0.04769 -0.02538 -0.07311 2.81518 D18 0.67512 0.00062 -0.05138 -0.02961 -0.08099 0.59413 D19 1.98443 -0.00036 -0.15837 -0.06977 -0.22812 1.75631 D20 -0.13532 -0.00016 -0.16291 -0.06161 -0.22451 -0.35983 D21 -2.21704 -0.00029 -0.15827 -0.07260 -0.23090 -2.44794 D22 -2.34814 -0.00004 0.01109 -0.00381 0.00734 -2.34079 D23 -0.38754 0.00007 0.01242 -0.00236 0.00998 -0.37756 D24 1.79700 0.00007 0.01131 -0.00286 0.00846 1.80546 D25 -2.64532 0.00007 -0.00097 0.01807 0.01700 -2.62832 D26 1.65848 0.00010 -0.00321 0.02328 0.02018 1.67866 D27 -0.50337 0.00016 -0.00237 0.02210 0.01973 -0.48364 D28 -2.26573 -0.00014 0.01866 0.02423 0.04291 -2.22283 D29 -0.03806 -0.00001 0.01936 0.02315 0.04254 0.00448 D30 2.00435 -0.00007 0.01981 0.02147 0.04128 2.04563 D31 2.43660 0.00020 -0.02389 -0.01393 -0.03788 2.39872 D32 0.31242 -0.00004 -0.02378 -0.02349 -0.04739 0.26503 D33 -1.74128 0.00012 -0.02505 -0.01720 -0.04226 -1.78354 D34 1.15151 0.00007 -0.00676 -0.00681 -0.01366 1.13785 D35 -0.99311 0.00009 -0.00881 -0.00393 -0.01267 -1.00577 D36 -3.06677 0.00007 -0.00792 -0.00517 -0.01308 -3.07986 D37 -1.88429 0.00010 -0.00923 -0.00327 -0.01258 -1.89687 D38 2.25428 0.00012 -0.01128 -0.00038 -0.01159 2.24269 D39 0.18061 0.00009 -0.01039 -0.00163 -0.01200 0.16861 D40 0.09398 0.00002 0.00197 0.00555 0.00752 0.10149 D41 -3.06099 -0.00002 0.00333 0.00306 0.00639 -3.05460 D42 3.12879 -0.00001 0.00447 0.00205 0.00652 3.13531 D43 -0.02617 -0.00005 0.00583 -0.00044 0.00539 -0.02078 D44 3.07001 -0.00000 0.00051 -0.00353 -0.00302 3.06699 D45 -0.07796 -0.00001 0.00021 -0.00381 -0.00360 -0.08156 D46 0.03580 0.00001 -0.00200 0.00014 -0.00186 0.03394 D47 -3.11217 0.00000 -0.00230 -0.00014 -0.00244 -3.11461 D48 3.13153 0.00003 -0.00646 -0.00380 -0.01025 3.12128 D49 0.00325 0.00007 -0.00781 -0.00132 -0.00913 -0.00588 D50 -0.00876 0.00001 -0.00004 -0.00016 -0.00020 -0.00896 D51 -3.13704 0.00005 -0.00139 0.00232 0.00092 -3.13611 D52 -3.13254 -0.00004 0.00548 0.00014 0.00561 -3.12692 D53 0.01116 -0.00004 0.00506 0.00299 0.00805 0.01921 D54 0.00774 -0.00002 -0.00099 -0.00353 -0.00453 0.00322 D55 -3.13174 -0.00002 -0.00141 -0.00068 -0.00209 -3.13384 D56 1.14393 0.00008 -0.01918 -0.02921 -0.04828 1.09565 D57 -3.07305 0.00017 -0.01705 -0.02325 -0.04040 -3.11345 D58 -0.95823 0.00009 -0.01578 -0.02681 -0.04260 -1.00083 D59 -3.02334 -0.00004 -0.01517 -0.03624 -0.05129 -3.07463 D60 -0.95714 0.00005 -0.01303 -0.03028 -0.04341 -1.00055 D61 1.15769 -0.00003 -0.01176 -0.03384 -0.04561 1.11208 D62 -0.89991 -0.00003 -0.01255 -0.03452 -0.04696 -0.94687 D63 1.16629 0.00007 -0.01042 -0.02855 -0.03908 1.12721 D64 -3.00207 -0.00002 -0.00915 -0.03212 -0.04127 -3.04334 D65 1.78607 0.00005 -0.00587 -0.01628 -0.02214 1.76392 D66 -0.24604 0.00001 -0.00694 -0.01384 -0.02073 -0.26677 D67 -2.36725 0.00001 -0.00640 -0.01388 -0.02025 -2.38750 D68 -2.33652 0.00000 -0.00333 -0.01495 -0.01830 -2.35482 D69 1.91456 -0.00004 -0.00440 -0.01251 -0.01688 1.89767 D70 -0.20665 -0.00004 -0.00387 -0.01255 -0.01641 -0.22306 D71 -0.28425 0.00004 -0.00522 -0.01380 -0.01901 -0.30326 D72 -2.31636 -0.00000 -0.00629 -0.01135 -0.01759 -2.33395 D73 1.84562 -0.00001 -0.00576 -0.01139 -0.01712 1.82850 D74 -2.52351 0.00007 0.01760 0.01843 0.03610 -2.48741 D75 -0.44756 0.00006 0.01811 0.01409 0.03227 -0.41530 D76 1.61273 0.00005 0.01901 0.01578 0.03482 1.64754 D77 1.66255 -0.00003 0.01668 0.02143 0.03809 1.70064 D78 -2.54470 -0.00004 0.01718 0.01710 0.03426 -2.51044 D79 -0.48441 -0.00005 0.01808 0.01878 0.03681 -0.44760 D80 -0.46203 0.00002 0.01588 0.01950 0.03536 -0.42668 D81 1.61391 0.00001 0.01639 0.01517 0.03153 1.64544 D82 -2.60899 0.00000 0.01729 0.01685 0.03407 -2.57491 D83 0.44875 0.00017 -0.00761 -0.00006 -0.00767 0.44107 D84 -1.59119 0.00015 -0.00852 0.00502 -0.00350 -1.59469 D85 2.62258 0.00010 -0.00886 0.00139 -0.00743 2.61515 D86 2.45089 -0.00001 -0.00573 -0.00569 -0.01145 2.43944 D87 0.41096 -0.00003 -0.00664 -0.00061 -0.00728 0.40368 D88 -1.65846 -0.00008 -0.00699 -0.00423 -0.01121 -1.66967 D89 -1.72028 0.00006 -0.00623 -0.00405 -0.01031 -1.73059 D90 2.52297 0.00004 -0.00714 0.00103 -0.00614 2.51683 D91 0.45356 -0.00001 -0.00749 -0.00260 -0.01007 0.44349 D92 3.14072 -0.00000 -0.00074 0.00010 -0.00065 3.14007 D93 -0.01088 0.00003 -0.00124 0.00182 0.00057 -0.01031 D94 -0.00316 -0.00000 -0.00030 -0.00298 -0.00328 -0.00644 D95 3.12843 0.00003 -0.00079 -0.00127 -0.00206 3.12637 D96 -0.01954 0.00002 -0.00095 0.00173 0.00078 -0.01876 D97 3.13238 -0.00002 -0.00044 -0.00005 -0.00049 3.13189 D98 3.12888 0.00003 -0.00063 0.00203 0.00140 3.13029 D99 -0.00238 -0.00001 -0.00012 0.00026 0.00014 -0.00224 Item Value Threshold Converged? Maximum Force 0.005637 0.002500 NO RMS Force 0.000617 0.001667 YES Maximum Displacement 0.814611 0.010000 NO RMS Displacement 0.165256 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.869555 0.000000 3 O 1.676662 1.621427 0.000000 4 O 1.593418 4.047126 2.532372 0.000000 5 O 1.590251 3.181044 2.580380 2.465693 0.000000 6 O 3.442460 1.596192 2.549433 4.821615 4.046327 7 O 4.139875 1.603794 2.534389 4.969056 4.552198 8 O 6.412290 7.485154 6.128202 5.501987 7.790441 9 O 5.102056 6.696641 5.308994 4.496334 6.613700 10 O 4.180790 5.740812 4.191625 2.857610 5.198326 11 O 1.476906 3.473048 2.577707 2.624465 2.661411 12 O 3.246097 1.483070 2.575648 4.460838 2.783553 13 O 5.961004 8.260423 6.643207 4.465962 6.789241 14 O 9.408780 11.285210 9.824948 7.824829 9.730728 15 N 6.393751 8.041675 6.517865 4.902476 7.222943 16 N 7.511753 9.583968 8.033116 5.921168 8.049145 17 C 2.629087 5.111101 3.526420 1.445927 3.762648 18 C 5.554773 6.997521 5.490340 4.239012 6.610338 19 C 3.505485 5.334497 3.745309 2.431452 4.808123 20 C 5.921702 7.475059 5.963343 4.772111 7.197756 21 C 4.822920 6.693553 5.149914 3.812018 6.178704 22 C 6.470926 8.524197 6.939822 4.909959 7.208151 23 C 8.432091 10.253625 8.773229 6.848148 8.876630 24 C 7.343072 8.706585 7.284650 5.875693 8.036310 25 C 8.283875 9.756973 8.345100 6.759495 8.810422 26 H 2.164921 2.640364 2.577101 3.260037 0.989403 27 H 3.290900 2.177959 2.520363 4.565414 4.242347 28 H 4.510057 2.159565 2.959966 5.172252 4.687031 29 H 6.205926 7.265080 5.956516 5.479659 7.679761 30 H 5.797285 7.535041 6.158235 5.190448 7.282519 31 H 7.806252 10.073343 8.511225 6.234071 8.272071 32 H 2.662441 5.218310 3.750103 2.086951 3.918256 33 H 3.423064 6.021767 4.449475 2.044136 4.243367 34 H 6.061595 7.079560 5.697809 4.872541 7.106477 35 H 3.283591 4.615192 3.129313 2.667828 4.728653 36 H 6.820083 8.529875 6.992499 5.590555 8.048834 37 H 5.120121 7.325898 5.749068 4.013152 6.357098 38 H 7.469836 8.488785 7.165055 6.119984 8.211872 39 H 9.105795 10.383835 9.049967 7.619066 9.565410 6 7 8 9 10 6 O 0.000000 7 O 2.515267 0.000000 8 O 7.768538 7.363200 0.000000 9 O 6.627487 7.082316 2.619765 0.000000 10 O 6.520177 5.947084 3.170523 3.531299 0.000000 11 O 3.345815 4.815016 6.597832 4.779525 4.929724 12 O 2.596376 2.626100 8.671060 7.827659 6.540040 13 O 8.894684 8.766252 4.356964 4.262396 3.006472 14 O 12.343414 11.481356 7.494239 8.519543 6.101620 15 N 8.881290 8.132255 3.589033 4.773841 2.365019 16 N 10.478782 9.910896 5.653132 6.318145 4.190618 17 C 5.601377 5.935138 4.591379 3.310873 2.401118 18 C 7.704232 7.029181 2.379209 3.612411 1.414384 19 C 5.807149 5.774725 3.123488 2.413859 1.427149 20 C 7.882122 7.588261 1.410680 2.464262 2.390984 21 C 6.946943 7.094449 2.422018 1.429068 2.387302 22 C 9.315305 8.853112 4.403967 4.960723 2.975157 23 C 11.270740 10.415514 6.306056 7.387239 4.934776 24 C 9.682924 8.609143 4.404754 6.005214 3.350501 25 C 10.810264 9.707868 5.670502 7.168422 4.498651 26 H 3.595748 4.031947 8.333011 7.245809 5.830339 27 H 0.972922 2.978248 7.065514 5.790454 6.082799 28 H 3.368094 0.972240 7.693134 7.631312 6.052966 29 H 7.354609 7.224969 0.976233 1.949830 3.570916 30 H 7.373379 7.991617 3.153448 0.968493 4.295165 31 H 10.926547 10.531669 6.354025 6.706902 4.859846 32 H 5.407126 6.193789 4.972293 3.114091 3.349346 33 H 6.607609 6.855310 4.958899 3.859444 2.610535 34 H 7.829657 6.861021 2.338815 4.183703 2.061396 35 H 4.965891 4.939364 3.150269 2.419685 2.071743 36 H 8.924650 8.678506 2.077790 3.072662 3.244797 37 H 7.582300 7.888078 3.306283 2.090786 2.939516 38 H 9.473384 8.198073 4.207369 6.124567 3.483943 39 H 11.504252 10.213450 6.418158 8.108774 5.361539 11 12 13 14 15 11 O 0.000000 12 O 4.007974 0.000000 13 O 6.390776 8.861640 0.000000 14 O 10.288786 11.614780 4.569015 0.000000 15 N 7.125199 8.747141 2.305620 4.061217 0.000000 16 N 8.234815 10.039411 2.283653 2.287002 2.333484 17 C 3.003874 5.736323 3.420587 7.384583 4.251737 18 C 6.177195 7.879087 2.795158 5.529569 1.471060 19 C 3.878595 6.241026 3.265727 7.156556 3.447291 20 C 6.181953 8.498211 2.948814 6.412665 2.559087 21 C 4.859188 7.675581 2.907359 7.132485 3.444869 22 C 7.105702 9.110212 1.224250 3.590280 1.397929 23 C 9.293265 10.676878 3.619254 1.218586 2.845830 24 C 8.221384 9.359695 3.548315 3.576471 1.383716 25 C 9.215865 10.278270 4.069222 2.395400 2.408727 26 H 3.127192 1.898066 7.663526 10.481815 7.920068 27 H 2.930532 3.358431 8.371414 12.033863 8.437274 28 H 5.405867 2.733697 8.899148 11.252995 8.113357 29 H 6.184786 8.511920 4.749825 8.282044 4.359639 30 H 5.328376 8.633552 4.426065 8.762026 5.236069 31 H 8.451568 10.455619 2.470622 2.482172 3.239727 32 H 2.461128 5.878326 4.051475 8.276928 5.152540 33 H 3.864210 6.492703 2.669084 6.573116 3.894568 34 H 6.751910 8.028475 3.840959 5.917517 2.050754 35 H 3.563937 5.702609 4.344475 8.100746 4.254542 36 H 7.031244 9.512658 2.761587 6.012941 2.628642 37 H 5.091495 8.177088 2.309749 6.805486 3.578048 38 H 8.376545 9.221214 4.384317 4.508668 2.082322 39 H 10.106941 10.876775 5.151048 2.704440 3.389679 16 17 18 19 20 16 N 0.000000 17 C 5.262321 0.000000 18 C 3.693293 3.544106 0.000000 19 C 5.041703 1.518386 2.352454 0.000000 20 C 4.407375 3.712464 1.543523 2.419369 0.000000 21 C 4.923563 2.545173 2.437115 1.539761 1.547512 22 C 1.377854 4.105667 2.474203 3.722497 3.101988 23 C 1.414691 6.365190 4.313962 6.015909 5.238795 24 C 2.674704 5.447654 2.471046 4.623053 3.674030 25 C 2.384701 6.376887 3.734678 5.754579 4.848191 26 H 8.865429 4.593151 7.241501 5.484208 7.864738 27 H 10.078435 5.115530 7.197648 5.227532 7.216489 28 H 9.836897 6.247759 7.125422 6.095740 7.863174 29 H 6.322393 4.509569 3.084122 3.118434 1.916406 30 H 6.543785 3.894139 4.239472 3.204806 2.917619 31 H 1.014280 5.526921 4.491927 5.529495 5.033450 32 H 6.089660 1.094577 4.366801 2.154193 4.198109 33 H 4.454332 1.091755 3.566846 2.150444 3.834101 34 H 4.383074 4.377164 1.093868 3.069736 2.144419 35 H 6.051307 2.156528 2.957860 1.099166 2.934562 36 H 4.062564 4.427816 2.200354 3.333645 1.097526 37 H 4.531471 2.601693 2.980446 2.184012 2.179986 38 H 3.756429 5.799379 2.584099 4.792342 3.815422 39 H 3.376097 7.341291 4.595822 6.679199 5.743728 21 22 23 24 25 21 C 0.000000 22 C 3.558130 0.000000 23 C 6.003119 2.517692 0.000000 24 C 4.743306 2.417346 2.429478 0.000000 25 C 5.847599 2.845065 1.453796 1.349628 0.000000 26 H 6.899439 8.019308 9.618631 8.653537 9.454950 27 H 6.234663 8.855268 10.931505 9.318505 10.489165 28 H 7.485295 8.872191 10.230251 8.456110 9.482318 29 H 2.296220 5.013946 7.098900 5.293387 6.554640 30 H 1.961997 5.242814 7.681449 6.504198 7.588957 31 H 5.341545 2.028208 2.072449 3.688923 3.305062 32 H 2.771145 4.917993 7.278011 6.413061 7.354109 33 H 2.825755 3.431604 5.635430 5.107228 5.859242 34 H 3.250869 3.335674 4.709558 2.458941 3.808524 35 H 2.156233 4.730861 6.934339 5.297096 6.515794 36 H 2.211996 2.902916 4.911967 3.694946 4.682771 37 H 1.090003 3.257231 5.766374 4.953003 5.877736 38 H 5.002705 3.358363 3.431804 1.084505 2.131863 39 H 6.825038 3.926862 2.186445 2.125464 1.081844 26 27 28 29 30 26 H 0.000000 27 H 4.007677 0.000000 28 H 4.127126 3.889210 0.000000 29 H 8.208129 6.576298 7.670651 0.000000 30 H 7.960753 6.505185 8.564243 2.473235 0.000000 31 H 9.140616 10.519903 10.483662 6.938011 6.827634 32 H 4.734898 4.823555 6.643665 4.681454 3.552342 33 H 5.156798 6.167150 7.076123 5.008081 4.284454 34 H 7.625808 7.360775 6.899851 3.178099 4.876863 35 H 5.249023 4.341562 5.362663 2.964724 3.350453 36 H 8.772909 8.240793 8.938014 2.579409 3.209312 37 H 7.175725 6.885257 8.261068 3.221894 2.184056 38 H 8.732170 9.129302 8.016814 5.136944 6.713023 39 H 10.150181 11.229489 9.910117 7.342976 8.558038 31 32 33 34 35 31 H 0.000000 32 H 6.255751 0.000000 33 H 4.593550 1.796841 0.000000 34 H 5.281203 5.198549 4.533851 0.000000 35 H 6.593008 2.514888 3.059302 3.358818 0.000000 36 H 4.611596 4.862778 4.329479 2.804993 3.970317 37 H 4.759503 2.723441 2.512666 3.957710 3.018357 38 H 4.770157 6.762675 5.647753 2.096896 5.263251 39 H 4.219069 8.344196 6.863449 4.469189 7.364679 36 37 38 39 36 H 0.000000 37 H 2.385772 0.000000 38 H 4.006745 5.423106 0.000000 39 H 5.594112 6.918810 2.488057 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.700650 -0.521020 -1.175816 2 15 0 -4.623457 -0.598132 0.952848 3 8 0 -3.111545 -0.320090 0.437251 4 8 0 -1.124927 -0.736242 -1.077039 5 8 0 -3.200071 -1.988971 -1.528801 6 8 0 -5.451356 0.690167 0.502627 7 8 0 -4.513771 -0.439519 2.545006 8 8 0 1.869962 3.082457 1.515267 9 8 0 0.460151 3.450901 -0.661853 10 8 0 1.048845 0.181213 0.535079 11 8 0 -3.181313 0.638068 -1.954744 12 8 0 -5.154434 -1.888653 0.450737 13 8 0 3.189367 0.306016 -1.572399 14 8 0 6.418923 -2.620611 -0.201005 15 7 0 3.396068 -0.060548 0.694491 16 7 0 4.775966 -1.160345 -0.832427 17 6 0 -0.230246 0.321075 -1.492168 18 6 0 2.235504 0.786281 1.010700 19 6 0 0.289998 1.073477 -0.280254 20 6 0 2.278709 2.230533 0.467808 21 6 0 1.219747 2.240427 -0.660595 22 6 0 3.743383 -0.267812 -0.643649 23 6 0 5.517859 -1.873643 0.138219 24 6 0 4.049217 -0.740613 1.707199 25 6 0 5.066796 -1.600956 1.493101 26 1 0 -4.022416 -2.229746 -1.034136 27 1 0 -4.893519 1.455209 0.278784 28 1 0 -4.293807 -1.283836 2.973952 29 1 0 1.231231 3.700569 1.111545 30 1 0 0.854225 4.056561 -1.306725 31 1 0 5.040047 -1.314911 -1.799450 32 1 0 -0.757013 1.008288 -2.161760 33 1 0 0.598819 -0.161480 -2.013436 34 1 0 2.211496 0.844540 2.102751 35 1 0 -0.552059 1.475191 0.300892 36 1 0 3.279127 2.498354 0.104491 37 1 0 1.694733 2.066166 -1.626063 38 1 0 3.682321 -0.523546 2.704406 39 1 0 5.559718 -2.108329 2.311629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3391883 0.0857735 0.0808725 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2815.9008368177 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45207210 A.U. after 12 cycles Convg = 0.8811D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005639924 RMS 0.001006518 Step number 47 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D-01 RLast= 5.99D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00008 0.00209 0.00271 0.00329 0.00480 Eigenvalues --- 0.00563 0.00870 0.01148 0.01454 0.01677 Eigenvalues --- 0.02445 0.02598 0.02632 0.02639 0.02691 Eigenvalues --- 0.02807 0.02832 0.03060 0.03412 0.03512 Eigenvalues --- 0.03987 0.04227 0.04614 0.05003 0.05238 Eigenvalues --- 0.05392 0.05514 0.05714 0.05976 0.06088 Eigenvalues --- 0.06432 0.06624 0.06735 0.07668 0.07931 Eigenvalues --- 0.08630 0.10688 0.11743 0.13430 0.13946 Eigenvalues --- 0.14590 0.14810 0.15077 0.15456 0.15716 Eigenvalues --- 0.15908 0.15984 0.16007 0.16014 0.16050 Eigenvalues --- 0.16350 0.16680 0.17208 0.17939 0.18436 Eigenvalues --- 0.19696 0.19946 0.21060 0.21738 0.22011 Eigenvalues --- 0.22350 0.22474 0.23384 0.23810 0.24109 Eigenvalues --- 0.24563 0.24881 0.25021 0.25711 0.27101 Eigenvalues --- 0.28321 0.28528 0.31153 0.33648 0.33829 Eigenvalues --- 0.34204 0.34303 0.34408 0.34797 0.36345 Eigenvalues --- 0.37459 0.38930 0.41838 0.44081 0.45073 Eigenvalues --- 0.48540 0.49233 0.49703 0.51108 0.51690 Eigenvalues --- 0.52217 0.52678 0.54502 0.56911 0.61030 Eigenvalues --- 0.61612 0.62765 0.65942 0.68244 0.77084 Eigenvalues --- 0.77897 0.78837 0.81587 0.91216 0.93577 Eigenvalues --- 0.94924 0.95245 0.99141 0.99960 1.02416 Eigenvalues --- 1.542301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.863 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.10699700 RMS(Int)= 0.00258465 Iteration 2 RMS(Cart)= 0.01301063 RMS(Int)= 0.00003604 Iteration 3 RMS(Cart)= 0.00008896 RMS(Int)= 0.00002045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16843 -0.00214 0.00000 0.00359 0.00359 3.17203 R2 3.01112 -0.00068 0.00000 -0.00776 -0.00776 3.00336 R3 3.00514 -0.00194 0.00000 -0.00679 -0.00679 2.99835 R4 2.79095 0.00110 0.00000 0.00234 0.00234 2.79329 R5 3.06405 0.00185 0.00000 0.00171 0.00171 3.06577 R6 3.01637 -0.00126 0.00000 -0.00195 -0.00195 3.01442 R7 3.03073 -0.00231 0.00000 -0.00381 -0.00381 3.02693 R8 2.80260 0.00163 0.00000 0.00338 0.00338 2.80598 R9 2.73241 0.00354 0.00000 0.00446 0.00446 2.73687 R10 1.86970 0.00100 0.00000 0.00317 0.00317 1.87287 R11 1.83856 -0.00040 0.00000 0.00014 0.00014 1.83870 R12 1.83727 0.00038 0.00000 0.00054 0.00054 1.83781 R13 2.66580 0.00255 0.00000 0.00471 0.00471 2.67051 R14 1.84481 0.00107 0.00000 0.00142 0.00142 1.84623 R15 2.70055 0.00029 0.00000 -0.00090 -0.00090 2.69965 R16 1.83019 0.00094 0.00000 0.00120 0.00120 1.83139 R17 2.67280 -0.00098 0.00000 -0.00373 -0.00373 2.66907 R18 2.69692 0.00257 0.00000 0.00687 0.00687 2.70379 R19 2.31350 -0.00005 0.00000 0.00029 0.00029 2.31379 R20 2.30279 -0.00017 0.00000 -0.00033 -0.00033 2.30246 R21 2.77990 0.00152 0.00000 0.00384 0.00384 2.78374 R22 2.64170 0.00083 0.00000 0.00084 0.00084 2.64254 R23 2.61484 -0.00044 0.00000 -0.00112 -0.00112 2.61372 R24 2.60377 0.00046 0.00000 0.00060 0.00059 2.60436 R25 2.67338 -0.00008 0.00000 0.00036 0.00036 2.67374 R26 1.91671 0.00001 0.00000 0.00006 0.00006 1.91677 R27 2.86933 0.00087 0.00000 0.00179 0.00179 2.87112 R28 2.06845 -0.00051 0.00000 -0.00065 -0.00065 2.06781 R29 2.06312 -0.00034 0.00000 -0.00169 -0.00169 2.06142 R30 2.91683 0.00093 0.00000 0.00028 0.00029 2.91712 R31 2.06711 -0.00003 0.00000 0.00019 0.00019 2.06730 R32 2.90973 -0.00004 0.00000 0.00015 0.00014 2.90987 R33 2.07712 -0.00022 0.00000 -0.00068 -0.00068 2.07644 R34 2.92437 0.00182 0.00000 0.00287 0.00287 2.92724 R35 2.07402 0.00008 0.00000 -0.00030 -0.00030 2.07372 R36 2.05981 -0.00005 0.00000 0.00084 0.00084 2.06064 R37 2.74728 0.00056 0.00000 0.00161 0.00161 2.74889 R38 2.55043 -0.00015 0.00000 -0.00018 -0.00018 2.55025 R39 2.04942 0.00001 0.00000 0.00012 0.00012 2.04954 R40 2.04439 -0.00013 0.00000 -0.00027 -0.00027 2.04411 A1 1.77102 0.00168 0.00000 0.01889 0.01890 1.78993 A2 1.82059 -0.00564 0.00000 -0.01840 -0.01840 1.80219 A3 1.91091 0.00297 0.00000 0.00163 0.00160 1.91251 A4 1.77179 0.00222 0.00000 0.00099 0.00106 1.77285 A5 2.04940 -0.00139 0.00000 -0.00510 -0.00514 2.04426 A6 2.10038 -0.00015 0.00000 0.00310 0.00307 2.10345 A7 1.82921 0.00141 0.00000 0.00092 0.00092 1.83012 A8 1.80796 -0.00198 0.00000 -0.00398 -0.00399 1.80397 A9 1.95562 0.00090 0.00000 0.00240 0.00237 1.95799 A10 1.80870 -0.00066 0.00000 0.00388 0.00389 1.81259 A11 2.00548 0.00031 0.00000 0.00561 0.00561 2.01110 A12 2.03381 -0.00010 0.00000 -0.00882 -0.00883 2.02498 A13 2.11051 -0.00042 0.00000 -0.00406 -0.00406 2.10645 A14 2.08900 0.00521 0.00000 0.01983 0.01983 2.10883 A15 1.95486 -0.00079 0.00000 0.01123 0.01123 1.96609 A16 1.98468 -0.00075 0.00000 -0.00383 -0.00383 1.98085 A17 1.94720 -0.00039 0.00000 -0.00480 -0.00480 1.94240 A18 1.83888 0.00035 0.00000 -0.00164 -0.00164 1.83723 A19 1.89021 0.00053 0.00000 0.00239 0.00239 1.89261 A20 1.95063 0.00032 0.00000 0.00051 0.00049 1.95112 A21 2.07958 0.00177 0.00000 0.00177 0.00177 2.08136 A22 2.09209 -0.00137 0.00000 -0.00153 -0.00152 2.09057 A23 2.10648 -0.00040 0.00000 -0.00023 -0.00024 2.10624 A24 2.24672 -0.00005 0.00000 -0.00022 -0.00024 2.24647 A25 2.00916 0.00006 0.00000 0.00032 0.00032 2.00948 A26 2.02726 -0.00000 0.00000 -0.00016 -0.00016 2.02710 A27 1.92325 0.00367 0.00000 0.02152 0.02149 1.94474 A28 1.91447 -0.00090 0.00000 -0.00128 -0.00139 1.91308 A29 1.85850 -0.00166 0.00000 -0.02024 -0.02025 1.83825 A30 1.91989 -0.00077 0.00000 -0.00054 -0.00059 1.91930 A31 1.91763 -0.00048 0.00000 0.00187 0.00195 1.91958 A32 1.92931 0.00016 0.00000 -0.00164 -0.00168 1.92763 A33 1.92129 -0.00049 0.00000 0.00077 0.00077 1.92206 A34 1.88125 0.00028 0.00000 0.00330 0.00329 1.88454 A35 1.91780 -0.00006 0.00000 -0.00181 -0.00181 1.91600 A36 2.02745 0.00080 0.00000 0.00052 0.00052 2.02797 A37 1.83648 -0.00032 0.00000 -0.00223 -0.00223 1.83425 A38 1.87750 -0.00026 0.00000 -0.00094 -0.00094 1.87656 A39 1.90537 0.00120 0.00000 0.00694 0.00694 1.91231 A40 1.86908 -0.00049 0.00000 -0.00165 -0.00165 1.86743 A41 1.91111 -0.00028 0.00000 -0.00694 -0.00693 1.90418 A42 1.96631 -0.00053 0.00000 -0.00464 -0.00462 1.96169 A43 1.91837 -0.00015 0.00000 0.00092 0.00093 1.91929 A44 1.89252 0.00024 0.00000 0.00506 0.00506 1.89758 A45 1.87109 0.00030 0.00000 0.00340 0.00339 1.87448 A46 1.91696 0.00013 0.00000 0.00159 0.00159 1.91855 A47 1.94179 -0.00043 0.00000 -0.00423 -0.00423 1.93756 A48 1.81656 -0.00027 0.00000 -0.00197 -0.00197 1.81459 A49 1.95010 -0.00004 0.00000 0.00122 0.00122 1.95133 A50 1.96147 0.00034 0.00000 0.00038 0.00037 1.96185 A51 1.89781 0.00028 0.00000 0.00487 0.00488 1.90268 A52 1.94957 -0.00038 0.00000 0.00039 0.00037 1.94994 A53 1.94578 -0.00021 0.00000 -0.00220 -0.00219 1.94359 A54 1.80106 0.00019 0.00000 0.00357 0.00355 1.80462 A55 1.93987 -0.00008 0.00000 -0.00435 -0.00435 1.93552 A56 1.92479 0.00024 0.00000 -0.00185 -0.00184 1.92295 A57 2.14630 0.00046 0.00000 0.00018 0.00018 2.14648 A58 2.13983 -0.00054 0.00000 -0.00022 -0.00022 2.13962 A59 1.99696 0.00008 0.00000 0.00009 0.00008 1.99704 A60 2.10116 0.00013 0.00000 0.00025 0.00025 2.10141 A61 2.21910 -0.00006 0.00000 -0.00021 -0.00021 2.21888 A62 1.96292 -0.00006 0.00000 -0.00002 -0.00003 1.96289 A63 2.15687 0.00052 0.00000 0.00110 0.00109 2.15796 A64 1.99863 -0.00025 0.00000 0.00014 0.00014 1.99878 A65 2.12766 -0.00027 0.00000 -0.00125 -0.00125 2.12642 A66 2.09594 -0.00009 0.00000 -0.00070 -0.00070 2.09524 A67 2.06666 0.00001 0.00000 -0.00011 -0.00011 2.06655 A68 2.12055 0.00007 0.00000 0.00080 0.00080 2.12135 D1 -2.74983 -0.00010 0.00000 0.01269 0.01279 -2.73703 D2 -0.91392 0.00123 0.00000 0.01463 0.01454 -0.89938 D3 1.35570 -0.00090 0.00000 0.00704 0.00703 1.36273 D4 -1.85866 -0.00246 0.00000 0.10750 0.10751 -1.75115 D5 2.55031 0.00243 0.00000 0.12144 0.12144 2.67175 D6 0.22282 0.00169 0.00000 0.12025 0.12024 0.34306 D7 0.58668 -0.00068 0.00000 -0.05801 -0.05799 0.52869 D8 2.42201 0.00024 0.00000 -0.04264 -0.04265 2.37937 D9 -1.56440 0.00031 0.00000 -0.04639 -0.04640 -1.61081 D10 -1.35344 -0.00132 0.00000 0.05915 0.05915 -1.29429 D11 3.03884 -0.00038 0.00000 0.05603 0.05603 3.09487 D12 0.83243 0.00056 0.00000 0.06820 0.06821 0.90063 D13 -0.30086 0.00250 0.00000 0.06409 0.06409 -0.23677 D14 1.58951 0.00058 0.00000 0.06146 0.06145 1.65096 D15 -2.45502 0.00014 0.00000 0.05688 0.05688 -2.39814 D16 -1.56182 0.00023 0.00000 -0.06783 -0.06785 -1.62967 D17 2.81518 -0.00040 0.00000 -0.06879 -0.06880 2.74638 D18 0.59413 -0.00019 0.00000 -0.07326 -0.07324 0.52090 D19 1.75631 0.00017 0.00000 -0.17196 -0.17187 1.58444 D20 -0.35983 -0.00064 0.00000 -0.18427 -0.18424 -0.54407 D21 -2.44794 0.00062 0.00000 -0.16987 -0.16999 -2.61793 D22 -2.34079 -0.00011 0.00000 0.00360 0.00360 -2.33720 D23 -0.37756 -0.00021 0.00000 0.00383 0.00384 -0.37372 D24 1.80546 0.00001 0.00000 0.00246 0.00246 1.80792 D25 -2.62832 0.00009 0.00000 0.00182 0.00182 -2.62650 D26 1.67866 -0.00010 0.00000 -0.00551 -0.00550 1.67315 D27 -0.48364 0.00003 0.00000 -0.00175 -0.00175 -0.48540 D28 -2.22283 -0.00085 0.00000 0.00160 0.00159 -2.22123 D29 0.00448 0.00003 0.00000 0.00512 0.00513 0.00961 D30 2.04563 -0.00015 0.00000 0.00489 0.00489 2.05051 D31 2.39872 -0.00024 0.00000 -0.01154 -0.01154 2.38718 D32 0.26503 0.00000 0.00000 -0.00898 -0.00898 0.25605 D33 -1.78354 0.00014 0.00000 -0.01039 -0.01040 -1.79394 D34 1.13785 0.00051 0.00000 -0.00168 -0.00168 1.13617 D35 -1.00577 -0.00007 0.00000 -0.00714 -0.00713 -1.01291 D36 -3.07986 0.00001 0.00000 -0.00467 -0.00467 -3.08453 D37 -1.89687 0.00046 0.00000 -0.00180 -0.00180 -1.89867 D38 2.24269 -0.00012 0.00000 -0.00725 -0.00725 2.23544 D39 0.16861 -0.00004 0.00000 -0.00479 -0.00479 0.16382 D40 0.10149 -0.00007 0.00000 0.00691 0.00691 0.10841 D41 -3.05460 -0.00003 0.00000 0.01059 0.01059 -3.04401 D42 3.13531 -0.00009 0.00000 0.00695 0.00695 -3.14093 D43 -0.02078 -0.00004 0.00000 0.01062 0.01062 -0.01016 D44 3.06699 0.00019 0.00000 -0.00248 -0.00247 3.06452 D45 -0.08156 0.00014 0.00000 -0.00448 -0.00448 -0.08604 D46 0.03394 0.00000 0.00000 -0.00271 -0.00271 0.03123 D47 -3.11461 -0.00004 0.00000 -0.00472 -0.00472 -3.11933 D48 3.12128 0.00016 0.00000 -0.00900 -0.00900 3.11227 D49 -0.00588 0.00011 0.00000 -0.01267 -0.01267 -0.01854 D50 -0.00896 0.00010 0.00000 -0.00175 -0.00175 -0.01071 D51 -3.13611 0.00004 0.00000 -0.00541 -0.00541 -3.14153 D52 -3.12692 -0.00001 0.00000 0.01172 0.01172 -3.11520 D53 0.01921 -0.00012 0.00000 0.00568 0.00568 0.02489 D54 0.00322 0.00006 0.00000 0.00441 0.00441 0.00763 D55 -3.13384 -0.00005 0.00000 -0.00163 -0.00163 -3.13547 D56 1.09565 0.00003 0.00000 -0.01507 -0.01507 1.08058 D57 -3.11345 -0.00012 0.00000 -0.01540 -0.01542 -3.12888 D58 -1.00083 -0.00028 0.00000 -0.01142 -0.01143 -1.01226 D59 -3.07463 0.00079 0.00000 -0.00310 -0.00307 -3.07770 D60 -1.00055 0.00064 0.00000 -0.00344 -0.00342 -1.00397 D61 1.11208 0.00048 0.00000 0.00055 0.00057 1.11265 D62 -0.94687 0.00017 0.00000 -0.00427 -0.00428 -0.95115 D63 1.12721 0.00002 0.00000 -0.00461 -0.00463 1.12258 D64 -3.04334 -0.00014 0.00000 -0.00063 -0.00064 -3.04399 D65 1.76392 0.00025 0.00000 0.00338 0.00337 1.76730 D66 -0.26677 0.00010 0.00000 0.00103 0.00102 -0.26574 D67 -2.38750 -0.00011 0.00000 0.00114 0.00114 -2.38636 D68 -2.35482 0.00040 0.00000 0.00744 0.00744 -2.34737 D69 1.89767 0.00026 0.00000 0.00509 0.00510 1.90277 D70 -0.22306 0.00004 0.00000 0.00521 0.00521 -0.21785 D71 -0.30326 0.00031 0.00000 0.00425 0.00425 -0.29900 D72 -2.33395 0.00016 0.00000 0.00190 0.00190 -2.33204 D73 1.82850 -0.00005 0.00000 0.00202 0.00202 1.83052 D74 -2.48741 0.00037 0.00000 0.00425 0.00425 -2.48316 D75 -0.41530 0.00015 0.00000 0.00875 0.00876 -0.40654 D76 1.64754 0.00050 0.00000 0.00655 0.00655 1.65409 D77 1.70064 -0.00048 0.00000 -0.00047 -0.00048 1.70016 D78 -2.51044 -0.00069 0.00000 0.00403 0.00403 -2.50641 D79 -0.44760 -0.00034 0.00000 0.00182 0.00181 -0.44578 D80 -0.42668 -0.00011 0.00000 -0.00215 -0.00216 -0.42884 D81 1.64544 -0.00032 0.00000 0.00235 0.00235 1.64778 D82 -2.57491 0.00002 0.00000 0.00014 0.00014 -2.57478 D83 0.44107 0.00000 0.00000 -0.00114 -0.00115 0.43993 D84 -1.59469 -0.00026 0.00000 -0.00904 -0.00905 -1.60374 D85 2.61515 -0.00038 0.00000 -0.00507 -0.00507 2.61008 D86 2.43944 0.00027 0.00000 0.00246 0.00245 2.44190 D87 0.40368 0.00001 0.00000 -0.00544 -0.00545 0.39823 D88 -1.66967 -0.00011 0.00000 -0.00146 -0.00147 -1.67114 D89 -1.73059 0.00023 0.00000 0.00289 0.00289 -1.72770 D90 2.51683 -0.00003 0.00000 -0.00501 -0.00501 2.51182 D91 0.44349 -0.00015 0.00000 -0.00103 -0.00103 0.44245 D92 3.14007 -0.00006 0.00000 -0.00300 -0.00300 3.13707 D93 -0.01031 -0.00002 0.00000 -0.00455 -0.00455 -0.01486 D94 -0.00644 0.00006 0.00000 0.00354 0.00354 -0.00290 D95 3.12637 0.00010 0.00000 0.00199 0.00199 3.12836 D96 -0.01876 -0.00002 0.00000 -0.00488 -0.00488 -0.02364 D97 3.13189 -0.00006 0.00000 -0.00328 -0.00328 3.12861 D98 3.13029 0.00003 0.00000 -0.00274 -0.00274 3.12755 D99 -0.00224 -0.00001 0.00000 -0.00114 -0.00114 -0.00338 Item Value Threshold Converged? Maximum Force 0.005640 0.002500 NO RMS Force 0.001007 0.001667 YES Maximum Displacement 0.462563 0.010000 NO RMS Displacement 0.112490 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.868693 0.000000 3 O 1.678564 1.622334 0.000000 4 O 1.589310 4.057878 2.550164 0.000000 5 O 1.586660 3.144903 2.560597 2.460800 0.000000 6 O 3.403960 1.595162 2.550241 4.810973 3.954079 7 O 4.138160 1.601780 2.529543 4.996955 4.542716 8 O 6.337328 7.257555 5.950600 5.542571 7.734070 9 O 5.078448 6.624445 5.246663 4.519185 6.603537 10 O 4.092443 5.504331 3.978057 2.883102 5.141224 11 O 1.478146 3.477757 2.581737 2.617859 2.661656 12 O 3.278523 1.484859 2.579917 4.469718 2.777352 13 O 5.954209 8.125149 6.512483 4.451916 6.827537 14 O 9.365213 11.029356 9.612323 7.808308 9.736416 15 N 6.322456 7.778223 6.294103 4.909559 7.189132 16 N 7.474645 9.367723 7.842574 5.899379 8.059768 17 C 2.642450 5.089295 3.497517 1.448290 3.798967 18 C 5.466791 6.732292 5.264334 4.258130 6.553246 19 C 3.443144 5.193150 3.611140 2.452248 4.772904 20 C 5.858708 7.268958 5.787821 4.792228 7.163040 21 C 4.788283 6.571720 5.037336 3.824486 6.170293 22 C 6.434348 8.323085 6.759700 4.900008 7.216253 23 C 8.378824 9.989938 8.553172 6.835365 8.869054 24 C 7.256267 8.391208 7.030442 5.888497 7.984370 25 C 8.208113 9.446542 8.096423 6.764333 8.773699 26 H 2.170439 2.588761 2.542263 3.248446 0.991082 27 H 3.196524 2.174571 2.508036 4.521263 4.098966 28 H 4.549348 2.154716 2.984757 5.248346 4.720029 29 H 6.140964 7.081827 5.815572 5.519519 7.628777 30 H 5.796467 7.495128 6.119020 5.207104 7.296449 31 H 7.788022 9.893195 8.346036 6.200933 8.305386 32 H 2.726661 5.282467 3.800056 2.087752 3.987210 33 H 3.458901 5.996452 4.411338 2.030407 4.319433 34 H 5.950371 6.758470 5.439325 4.901430 7.018837 35 H 3.185530 4.454872 2.985628 2.698585 4.649003 36 H 6.769754 8.332950 6.823426 5.600944 8.030862 37 H 5.116273 7.244240 5.664434 4.008501 6.385118 38 H 7.365972 8.137194 6.892012 6.145792 8.136346 39 H 9.022487 10.046530 8.788389 7.629396 9.518767 6 7 8 9 10 6 O 0.000000 7 O 2.516711 0.000000 8 O 7.563531 7.045872 0.000000 9 O 6.573952 6.950358 2.624158 0.000000 10 O 6.312106 5.656452 3.178233 3.534602 0.000000 11 O 3.306400 4.793274 6.513560 4.753073 4.856694 12 O 2.601612 2.618680 8.468334 7.786189 6.321642 13 O 8.803048 8.548332 4.369157 4.276218 3.012799 14 O 12.140423 11.125291 7.499000 8.529089 6.101614 15 N 8.662027 7.777809 3.593082 4.777561 2.365739 16 N 10.313522 9.602145 5.663431 6.330074 4.189575 17 C 5.582689 5.885292 4.602458 3.311350 2.410727 18 C 7.474685 6.680872 2.384254 3.612730 1.412409 19 C 5.679472 5.594104 3.136824 2.417745 1.430784 20 C 7.708385 7.295237 1.413170 2.465464 2.392405 21 C 6.850429 6.905281 2.426629 1.428593 2.388768 22 C 9.160572 8.564124 4.413064 4.970722 2.977757 23 C 11.058861 10.053496 6.311438 7.395889 4.934108 24 C 9.413549 8.193953 4.402489 6.005613 3.350634 25 C 10.548849 9.295417 5.669265 7.171612 4.499144 26 H 3.505407 4.002084 8.208917 7.212738 5.699080 27 H 0.972996 3.006300 6.898141 5.739273 5.892681 28 H 3.357253 0.972528 7.419343 7.539950 5.807781 29 H 7.187606 6.963409 0.976982 1.953485 3.576834 30 H 7.361889 7.883058 3.154413 0.969128 4.299199 31 H 10.798646 10.259936 6.367344 6.722332 4.858610 32 H 5.473631 6.223476 4.980649 3.112991 3.357068 33 H 6.595572 6.786884 4.965743 3.855403 2.624197 34 H 7.543087 6.446750 2.342582 4.183647 2.058487 35 H 4.804038 4.760387 3.170851 2.431241 2.069653 36 H 8.767621 8.384267 2.076889 3.072727 3.245730 37 H 7.533315 7.733271 3.309014 2.089189 2.941158 38 H 9.163972 7.741834 4.199562 6.120897 3.484920 39 H 11.214771 9.770373 6.413329 8.109886 5.362616 11 12 13 14 15 11 O 0.000000 12 O 4.071679 0.000000 13 O 6.443994 8.755090 0.000000 14 O 10.307171 11.363039 4.569289 0.000000 15 N 7.088679 8.497169 2.306264 4.061558 0.000000 16 N 8.260197 9.837890 2.283933 2.287187 2.334179 17 C 3.037883 5.740100 3.419608 7.386352 4.254422 18 C 6.106001 7.632543 2.799513 5.531689 1.473094 19 C 3.821309 6.124921 3.273177 7.160047 3.450808 20 C 6.133235 8.319596 2.958679 6.418822 2.561340 21 C 4.841788 7.585845 2.922148 7.142731 3.449026 22 C 7.122542 8.928911 1.224405 3.590538 1.398372 23 C 9.295947 10.418150 3.619582 1.218412 2.846352 24 C 8.164336 9.046866 3.548212 3.576450 1.383122 25 C 9.179909 9.966244 4.069848 2.395901 2.408822 26 H 3.153388 1.878121 7.645954 10.393706 7.798064 27 H 2.806614 3.347874 8.277523 11.854211 8.246238 28 H 5.420748 2.701337 8.709182 10.906527 7.785585 29 H 6.102541 8.355312 4.763095 8.288360 4.363405 30 H 5.340898 8.628263 4.440839 8.773935 5.239842 31 H 8.506579 10.295142 2.471127 2.482392 3.240567 32 H 2.557392 5.973148 4.055498 8.282561 5.155701 33 H 3.942309 6.499378 2.663996 6.579272 3.899351 34 H 6.644369 7.720213 3.844379 5.916129 2.050883 35 H 3.437889 5.565237 4.352641 8.100906 4.256910 36 H 7.008052 9.344606 2.769379 6.022110 2.631197 37 H 5.128569 8.131925 2.325082 6.818952 3.582317 38 H 8.288087 8.867829 4.384641 4.508364 2.081947 39 H 10.058502 10.530324 5.151535 2.704823 3.389684 16 17 18 19 20 16 N 0.000000 17 C 5.259102 0.000000 18 C 3.696243 3.546356 0.000000 19 C 5.044066 1.519333 2.354231 0.000000 20 C 4.417274 3.713541 1.543674 2.424025 0.000000 21 C 4.935620 2.542093 2.436561 1.539837 1.549030 22 C 1.378168 4.105544 2.477639 3.727264 3.109842 23 C 1.414883 6.366260 4.316153 6.018869 5.245008 24 C 2.674705 5.453337 2.471229 4.626208 3.672166 25 C 2.385551 6.382909 3.735611 5.758405 4.848752 26 H 8.796343 4.609851 7.102457 5.405452 7.766143 27 H 9.926522 5.066741 6.998172 5.098172 7.065837 28 H 9.546279 6.241687 6.814711 5.965172 7.609503 29 H 6.333679 4.518625 3.086982 3.129649 1.917963 30 H 6.558556 3.893239 4.239788 3.208987 2.918107 31 H 1.014313 5.520592 4.495286 5.531507 5.045994 32 H 6.091380 1.094235 4.367868 2.154339 4.198201 33 H 4.452891 1.090859 3.570349 2.152020 3.832432 34 H 4.383644 4.382179 1.093969 3.072543 2.143918 35 H 6.051829 2.157761 2.959473 1.098805 2.943453 36 H 4.076360 4.424405 2.201241 3.336270 1.097364 37 H 4.546047 2.591744 2.979704 2.181289 2.180322 38 H 3.756528 5.808210 2.583265 4.795980 3.809187 39 H 3.376719 7.349708 4.596255 6.683447 5.741975 21 22 23 24 25 21 C 0.000000 22 C 3.568869 0.000000 23 C 6.012442 2.518003 0.000000 24 C 4.744812 2.417052 2.429652 0.000000 25 C 5.852251 2.845579 1.454648 1.349533 0.000000 26 H 6.851411 7.953221 9.516612 8.497262 9.311600 27 H 6.139958 8.712233 10.745364 9.091327 10.267802 28 H 7.337694 8.608175 9.880988 8.059392 9.082004 29 H 2.299122 5.023596 7.105377 5.291474 6.554306 30 H 1.963637 5.253944 7.692169 6.504370 7.592640 31 H 5.356423 2.028714 2.072548 3.688958 3.305938 32 H 2.767863 4.921400 7.282363 6.418049 7.360751 33 H 2.820906 3.431904 5.640561 5.116949 5.870282 34 H 3.249635 3.337249 4.708542 2.456128 3.805638 35 H 2.159796 4.734836 6.934308 5.297741 6.516252 36 H 2.213487 2.911357 4.921400 3.693775 4.684793 37 H 1.090445 3.268774 5.778423 4.955851 5.884732 38 H 5.000540 3.358392 3.431786 1.084571 2.131105 39 H 6.828142 3.927244 2.187022 2.125726 1.081699 26 27 28 29 30 26 H 0.000000 27 H 3.877014 0.000000 28 H 4.123867 3.913012 0.000000 29 H 8.103603 6.440369 7.454536 0.000000 30 H 7.959292 6.492279 8.490191 2.473494 0.000000 31 H 9.104313 10.395709 10.229198 6.952832 6.847166 32 H 4.810899 4.847155 6.710398 4.687985 3.550462 33 H 5.204048 6.123589 7.047068 5.012189 4.277814 34 H 7.443283 7.121478 6.521636 3.179874 4.876522 35 H 5.129344 4.183207 5.243366 2.985063 3.362137 36 H 8.691600 8.105601 8.677011 2.578962 3.208232 37 H 7.171936 6.827275 8.141823 3.223325 2.184385 38 H 8.544384 8.874459 7.578503 5.129587 6.708250 39 H 9.988316 10.988654 9.474301 7.339187 8.559149 31 32 33 34 35 31 H 0.000000 32 H 6.256151 0.000000 33 H 4.587527 1.794777 0.000000 34 H 5.282404 5.201330 4.540060 0.000000 35 H 6.593516 2.515873 3.060384 3.361574 0.000000 36 H 4.628794 4.858914 4.322067 2.805939 3.977987 37 H 4.777568 2.714735 2.499385 3.956675 3.019058 38 H 4.770295 6.768932 5.660581 2.092589 5.264364 39 H 4.219713 8.352432 6.877537 4.465446 7.365060 36 37 38 39 36 H 0.000000 37 H 2.385725 0.000000 38 H 4.000514 5.422371 0.000000 39 H 5.593303 6.924555 2.487512 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.701931 -0.379365 -1.267549 2 15 0 -4.443237 -0.735481 0.984214 3 8 0 -2.976592 -0.380637 0.388390 4 8 0 -1.131671 -0.607624 -1.357485 5 8 0 -3.256093 -1.792548 -1.729402 6 8 0 -5.330492 0.555432 0.682775 7 8 0 -4.220506 -0.686107 2.569664 8 8 0 1.765068 2.942134 1.761524 9 8 0 0.428196 3.528703 -0.419052 10 8 0 0.965022 0.150269 0.470562 11 8 0 -3.236858 0.865959 -1.857412 12 8 0 -4.975804 -2.010482 0.440570 13 8 0 3.186523 0.459660 -1.540947 14 8 0 6.344731 -2.613994 -0.333976 15 7 0 3.305044 -0.121478 0.687749 16 7 0 4.728851 -1.092521 -0.886494 17 6 0 -0.232429 0.503244 -1.591749 18 6 0 2.134165 0.699155 1.042163 19 6 0 0.236967 1.122206 -0.286020 20 6 0 2.202498 2.190073 0.647922 21 6 0 1.181050 2.317961 -0.509568 22 6 0 3.700448 -0.205824 -0.650902 23 6 0 5.434021 -1.896243 0.040146 24 6 0 3.919565 -0.895672 1.655228 25 6 0 4.940511 -1.740403 1.399617 26 1 0 -4.003725 -2.112928 -1.163146 27 1 0 -4.807512 1.333103 0.421163 28 1 0 -4.010897 -1.567028 2.924423 29 1 0 1.140909 3.600192 1.398372 30 1 0 0.848315 4.193916 -0.984914 31 1 0 5.024398 -1.162222 -1.854288 32 1 0 -0.733737 1.258668 -2.204428 33 1 0 0.616431 0.078566 -2.129390 34 1 0 2.071237 0.649578 2.133194 35 1 0 -0.627974 1.460653 0.301092 36 1 0 3.215338 2.485963 0.346572 37 1 0 1.689756 2.237514 -1.470722 38 1 0 3.520432 -0.766772 2.655415 39 1 0 5.404331 -2.321616 2.185197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3284846 0.0888870 0.0839748 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2828.2153109839 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45252943 A.U. after 13 cycles Convg = 0.4906D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002216520 RMS 0.000372848 Step number 48 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.30D-01 RLast= 4.29D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00013 0.00207 0.00275 0.00321 0.00450 Eigenvalues --- 0.00555 0.00871 0.01140 0.01424 0.01659 Eigenvalues --- 0.02386 0.02564 0.02603 0.02636 0.02682 Eigenvalues --- 0.02807 0.02833 0.03030 0.03375 0.03503 Eigenvalues --- 0.03970 0.04226 0.04605 0.05009 0.05215 Eigenvalues --- 0.05360 0.05513 0.05685 0.05957 0.06091 Eigenvalues --- 0.06599 0.06692 0.06806 0.07652 0.07985 Eigenvalues --- 0.08657 0.10668 0.11982 0.13413 0.14040 Eigenvalues --- 0.14182 0.14874 0.15055 0.15477 0.15750 Eigenvalues --- 0.15896 0.15944 0.16001 0.16010 0.16046 Eigenvalues --- 0.16349 0.16562 0.17144 0.17976 0.18423 Eigenvalues --- 0.19388 0.19838 0.20000 0.21258 0.21918 Eigenvalues --- 0.22092 0.22381 0.22480 0.23555 0.23865 Eigenvalues --- 0.24549 0.24785 0.24995 0.25515 0.26986 Eigenvalues --- 0.28140 0.28613 0.30604 0.33646 0.33795 Eigenvalues --- 0.34205 0.34301 0.34386 0.34792 0.36041 Eigenvalues --- 0.37449 0.38790 0.41588 0.43713 0.45207 Eigenvalues --- 0.48540 0.49237 0.49717 0.51102 0.51708 Eigenvalues --- 0.52069 0.52600 0.54432 0.56891 0.60698 Eigenvalues --- 0.61062 0.62725 0.65580 0.68211 0.77110 Eigenvalues --- 0.77886 0.78834 0.80319 0.91097 0.93527 Eigenvalues --- 0.94727 0.95244 0.99151 0.99913 1.02169 Eigenvalues --- 1.539961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.76023 -0.14076 0.38053 Cosine: 0.797 > 0.500 Length: 0.800 GDIIS step was calculated using 3 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.09614737 RMS(Int)= 0.00102312 Iteration 2 RMS(Cart)= 0.00368101 RMS(Int)= 0.00001385 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00001374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001374 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.17203 -0.00222 0.00160 -0.00924 -0.00764 3.16438 R2 3.00336 0.00027 -0.00291 0.00569 0.00278 3.00614 R3 2.99835 0.00017 -0.00093 0.00221 0.00128 2.99964 R4 2.79329 0.00036 -0.00061 0.00053 -0.00008 2.79321 R5 3.06577 0.00082 -0.00159 0.00420 0.00262 3.06839 R6 3.01442 -0.00036 0.00029 -0.00246 -0.00217 3.01225 R7 3.02693 -0.00103 0.00165 -0.00438 -0.00273 3.02419 R8 2.80598 0.00029 0.00007 -0.00063 -0.00056 2.80542 R9 2.73687 0.00091 0.00259 -0.00215 0.00044 2.73731 R10 1.87287 0.00022 -0.00006 -0.00031 -0.00037 1.87250 R11 1.83870 0.00027 -0.00064 0.00071 0.00006 1.83876 R12 1.83781 0.00005 0.00021 -0.00039 -0.00017 1.83764 R13 2.67051 0.00085 0.00140 0.00154 0.00295 2.67345 R14 1.84623 0.00045 0.00044 0.00020 0.00064 1.84687 R15 2.69965 -0.00003 -0.00048 0.00003 -0.00044 2.69921 R16 1.83139 0.00026 0.00052 -0.00005 0.00046 1.83185 R17 2.66907 -0.00053 -0.00027 0.00159 0.00131 2.67038 R18 2.70379 0.00053 0.00075 0.00094 0.00168 2.70547 R19 2.31379 -0.00009 -0.00038 -0.00036 -0.00074 2.31305 R20 2.30246 -0.00003 -0.00007 0.00016 0.00009 2.30256 R21 2.78374 0.00025 -0.00016 -0.00213 -0.00228 2.78146 R22 2.64254 -0.00002 0.00115 -0.00037 0.00078 2.64333 R23 2.61372 -0.00011 -0.00059 0.00085 0.00026 2.61398 R24 2.60436 0.00012 0.00027 0.00044 0.00071 2.60507 R25 2.67374 -0.00011 0.00012 -0.00112 -0.00100 2.67274 R26 1.91677 -0.00001 0.00001 -0.00019 -0.00017 1.91660 R27 2.87112 -0.00019 -0.00188 0.00058 -0.00130 2.86983 R28 2.06781 -0.00011 -0.00051 -0.00003 -0.00053 2.06727 R29 2.06142 0.00008 0.00052 0.00027 0.00079 2.06221 R30 2.91712 0.00041 0.00145 0.00048 0.00194 2.91906 R31 2.06730 -0.00004 0.00022 -0.00002 0.00020 2.06750 R32 2.90987 -0.00040 -0.00119 -0.00051 -0.00171 2.90816 R33 2.07644 -0.00013 0.00009 -0.00035 -0.00026 2.07618 R34 2.92724 0.00084 0.00108 0.00008 0.00117 2.92841 R35 2.07372 0.00000 -0.00017 0.00009 -0.00008 2.07364 R36 2.06064 -0.00007 0.00012 0.00022 0.00033 2.06098 R37 2.74889 0.00016 0.00046 -0.00005 0.00040 2.74929 R38 2.55025 -0.00003 -0.00003 -0.00030 -0.00032 2.54992 R39 2.04954 -0.00003 0.00005 -0.00035 -0.00030 2.04925 R40 2.04411 -0.00006 -0.00011 -0.00018 -0.00029 2.04383 A1 1.78993 0.00024 -0.00302 0.00016 -0.00285 1.78708 A2 1.80219 -0.00074 -0.00846 0.00467 -0.00379 1.79841 A3 1.91251 0.00070 0.00717 0.00371 0.01087 1.92338 A4 1.77285 0.00068 0.00237 0.00488 0.00730 1.78015 A5 2.04426 -0.00056 -0.00046 -0.00395 -0.00442 2.03984 A6 2.10345 -0.00030 0.00059 -0.00762 -0.00704 2.09641 A7 1.83012 -0.00015 0.00666 -0.00773 -0.00107 1.82906 A8 1.80397 -0.00068 -0.00390 -0.00045 -0.00438 1.79959 A9 1.95799 0.00062 0.00114 0.00476 0.00590 1.96389 A10 1.81259 -0.00004 -0.00516 0.00168 -0.00350 1.80909 A11 2.01110 -0.00025 -0.00111 0.00141 0.00031 2.01140 A12 2.02498 0.00037 0.00227 -0.00073 0.00156 2.02654 A13 2.10645 0.00023 0.00057 0.01202 0.01259 2.11904 A14 2.10883 0.00016 0.00804 -0.00795 0.00009 2.10892 A15 1.96609 -0.00042 -0.00528 0.00263 -0.00266 1.96343 A16 1.98085 -0.00029 -0.00050 -0.00120 -0.00169 1.97916 A17 1.94240 -0.00017 0.00154 -0.00137 0.00018 1.94258 A18 1.83723 0.00068 -0.00001 0.00205 0.00204 1.83927 A19 1.89261 0.00004 -0.00005 0.00098 0.00092 1.89353 A20 1.95112 0.00009 -0.00141 -0.00121 -0.00272 1.94840 A21 2.08136 0.00009 0.00003 0.00029 0.00032 2.08167 A22 2.09057 -0.00006 -0.00012 -0.00064 -0.00077 2.08979 A23 2.10624 -0.00003 0.00012 -0.00032 -0.00019 2.10605 A24 2.24647 -0.00008 0.00016 -0.00029 -0.00011 2.24636 A25 2.00948 0.00003 0.00001 -0.00023 -0.00021 2.00927 A26 2.02710 0.00005 -0.00013 0.00050 0.00038 2.02748 A27 1.94474 0.00126 -0.00237 0.00677 0.00439 1.94914 A28 1.91308 -0.00053 -0.00015 0.00019 0.00004 1.91312 A29 1.83825 0.00002 0.00386 0.00087 0.00473 1.84297 A30 1.91930 -0.00030 0.00006 -0.00154 -0.00149 1.91781 A31 1.91958 -0.00062 -0.00036 -0.00325 -0.00363 1.91595 A32 1.92763 0.00019 -0.00093 -0.00296 -0.00391 1.92372 A33 1.92206 -0.00037 -0.00240 -0.00181 -0.00420 1.91786 A34 1.88454 0.00004 0.00052 -0.00068 -0.00019 1.88435 A35 1.91600 0.00005 0.00109 -0.00031 0.00079 1.91679 A36 2.02797 0.00027 0.00046 0.00218 0.00266 2.03063 A37 1.83425 0.00009 0.00076 0.00141 0.00216 1.83642 A38 1.87656 -0.00007 -0.00030 -0.00081 -0.00111 1.87545 A39 1.91231 0.00013 0.00197 0.00106 0.00305 1.91536 A40 1.86743 0.00008 -0.00221 -0.00177 -0.00403 1.86340 A41 1.90418 0.00014 0.00187 0.00184 0.00370 1.90788 A42 1.96169 -0.00037 -0.00232 0.00074 -0.00156 1.96013 A43 1.91929 0.00021 -0.00080 0.00194 0.00112 1.92041 A44 1.89758 -0.00018 0.00157 -0.00387 -0.00229 1.89529 A45 1.87448 -0.00008 0.00108 -0.00234 -0.00125 1.87323 A46 1.91855 0.00027 0.00018 0.00070 0.00088 1.91942 A47 1.93756 -0.00011 -0.00067 -0.00033 -0.00100 1.93656 A48 1.81459 -0.00015 -0.00146 0.00052 -0.00097 1.81362 A49 1.95133 0.00001 -0.00012 0.00111 0.00100 1.95233 A50 1.96185 0.00006 0.00098 0.00028 0.00127 1.96311 A51 1.90268 -0.00009 -0.00023 0.00281 0.00260 1.90528 A52 1.94994 0.00000 0.00072 -0.00007 0.00067 1.95062 A53 1.94359 -0.00006 0.00025 -0.00049 -0.00025 1.94334 A54 1.80462 -0.00012 -0.00067 -0.00156 -0.00227 1.80235 A55 1.93552 0.00020 -0.00015 0.00013 -0.00002 1.93551 A56 1.92295 0.00007 0.00001 -0.00083 -0.00081 1.92214 A57 2.14648 -0.00008 0.00021 -0.00027 -0.00006 2.14642 A58 2.13962 -0.00000 0.00025 -0.00008 0.00016 2.13978 A59 1.99704 0.00008 -0.00047 0.00036 -0.00010 1.99694 A60 2.10141 0.00003 -0.00001 0.00033 0.00032 2.10172 A61 2.21888 -0.00002 -0.00009 -0.00065 -0.00074 2.21814 A62 1.96289 -0.00000 0.00010 0.00033 0.00043 1.96332 A63 2.15796 0.00003 0.00031 -0.00025 0.00007 2.15802 A64 1.99878 -0.00005 -0.00003 -0.00024 -0.00027 1.99851 A65 2.12642 0.00002 -0.00028 0.00047 0.00019 2.12661 A66 2.09524 0.00001 -0.00021 0.00011 -0.00009 2.09515 A67 2.06655 -0.00001 0.00001 -0.00010 -0.00009 2.06646 A68 2.12135 0.00001 0.00020 -0.00000 0.00019 2.12154 D1 -2.73703 -0.00090 -0.00837 0.01902 0.01070 -2.72633 D2 -0.89938 -0.00032 -0.00909 0.02566 0.01652 -0.88285 D3 1.36273 -0.00074 -0.00970 0.02166 0.01195 1.37468 D4 -1.75115 -0.00014 -0.07819 0.04289 -0.03529 -1.78644 D5 2.67175 0.00038 -0.06906 0.03646 -0.03260 2.63915 D6 0.34306 0.00060 -0.07166 0.04547 -0.02619 0.31688 D7 0.52869 -0.00029 0.05159 -0.04497 0.00662 0.53530 D8 2.37937 -0.00003 0.04673 -0.04201 0.00472 2.38408 D9 -1.61081 -0.00040 0.04885 -0.04888 -0.00003 -1.61084 D10 -1.29429 -0.00043 -0.05073 -0.00455 -0.05526 -1.34955 D11 3.09487 -0.00010 -0.04591 -0.00361 -0.04953 3.04534 D12 0.90063 -0.00047 -0.04673 -0.00520 -0.05194 0.84869 D13 -0.23677 0.00177 -0.05434 0.05913 0.00477 -0.23200 D14 1.65096 0.00096 -0.05823 0.05657 -0.00163 1.64933 D15 -2.39814 0.00125 -0.06006 0.05792 -0.00216 -2.40030 D16 -1.62967 -0.00036 0.04849 -0.02776 0.02072 -1.60895 D17 2.74638 0.00005 0.04432 -0.01980 0.02453 2.77092 D18 0.52090 0.00015 0.04838 -0.02250 0.02588 0.54678 D19 1.58444 0.00043 0.12802 -0.01834 0.10967 1.69411 D20 -0.54407 0.00034 0.12961 -0.02101 0.10859 -0.43547 D21 -2.61793 0.00038 0.12862 -0.01810 0.11054 -2.50739 D22 -2.33720 -0.00007 -0.00366 -0.01604 -0.01969 -2.35688 D23 -0.37372 -0.00016 -0.00472 -0.01631 -0.02104 -0.39477 D24 1.80792 0.00004 -0.00381 -0.01568 -0.01949 1.78842 D25 -2.62650 -0.00011 -0.00691 0.00566 -0.00126 -2.62776 D26 1.67315 0.00008 -0.00636 0.00593 -0.00041 1.67274 D27 -0.48540 0.00004 -0.00709 0.00742 0.00034 -0.48506 D28 -2.22123 -0.00016 -0.01671 -0.01909 -0.03579 -2.25702 D29 0.00961 -0.00004 -0.01742 -0.01806 -0.03546 -0.02585 D30 2.05051 -0.00008 -0.01688 -0.01958 -0.03646 2.01405 D31 2.38718 -0.00013 0.01718 0.02123 0.03841 2.42559 D32 0.25605 0.00019 0.02019 0.02080 0.04098 0.29703 D33 -1.79394 0.00028 0.01857 0.02538 0.04396 -1.74998 D34 1.13617 0.00012 0.00560 0.00373 0.00931 1.14548 D35 -1.01291 0.00016 0.00653 0.00448 0.01103 -1.00188 D36 -3.08453 0.00004 0.00610 0.00324 0.00934 -3.07519 D37 -1.89867 0.00009 0.00522 0.01083 0.01603 -1.88264 D38 2.23544 0.00014 0.00615 0.01159 0.01775 2.25319 D39 0.16382 0.00001 0.00572 0.01034 0.01606 0.17988 D40 0.10841 -0.00018 -0.00452 0.00463 0.00011 0.10852 D41 -3.04401 -0.00024 -0.00497 0.00546 0.00049 -3.04352 D42 -3.14093 -0.00015 -0.00415 -0.00256 -0.00671 3.13555 D43 -0.01016 -0.00021 -0.00460 -0.00173 -0.00633 -0.01649 D44 3.06452 0.00008 0.00174 -0.00520 -0.00345 3.06106 D45 -0.08604 0.00011 0.00244 -0.00669 -0.00425 -0.09029 D46 0.03123 0.00005 0.00136 0.00197 0.00333 0.03456 D47 -3.11933 0.00007 0.00206 0.00048 0.00254 -3.11679 D48 3.11227 0.00015 0.00606 0.00079 0.00685 3.11913 D49 -0.01854 0.00022 0.00651 -0.00003 0.00648 -0.01206 D50 -0.01071 0.00008 0.00050 0.00154 0.00204 -0.00867 D51 -3.14153 0.00014 0.00095 0.00072 0.00167 -3.13986 D52 -3.11520 -0.00026 -0.00495 0.00125 -0.00370 -3.11890 D53 0.02489 -0.00004 -0.00442 0.00151 -0.00291 0.02198 D54 0.00763 -0.00018 0.00067 0.00048 0.00115 0.00877 D55 -3.13547 0.00003 0.00119 0.00075 0.00194 -3.13353 D56 1.08058 0.00050 0.02199 0.02309 0.04509 1.12567 D57 -3.12888 0.00045 0.01907 0.02204 0.04109 -3.08778 D58 -1.01226 0.00012 0.01895 0.01896 0.03791 -0.97435 D59 -3.07770 0.00046 0.02025 0.02680 0.04707 -3.03063 D60 -1.00397 0.00042 0.01734 0.02575 0.04307 -0.96090 D61 1.11265 0.00008 0.01722 0.02268 0.03988 1.15253 D62 -0.95115 0.00010 0.01890 0.01996 0.03888 -0.91226 D63 1.12258 0.00006 0.01598 0.01891 0.03488 1.15747 D64 -3.04399 -0.00028 0.01586 0.01584 0.03170 -3.01229 D65 1.76730 0.00021 0.00762 0.00779 0.01541 1.78271 D66 -0.26574 0.00001 0.00764 0.00777 0.01541 -0.25033 D67 -2.38636 0.00003 0.00743 0.00651 0.01395 -2.37242 D68 -2.34737 -0.00005 0.00518 0.00642 0.01160 -2.33578 D69 1.90277 -0.00025 0.00520 0.00639 0.01160 1.91437 D70 -0.21785 -0.00023 0.00500 0.00514 0.01014 -0.20771 D71 -0.29900 0.00017 0.00621 0.00896 0.01518 -0.28383 D72 -2.33204 -0.00003 0.00624 0.00894 0.01518 -2.31686 D73 1.83052 -0.00001 0.00603 0.00768 0.01372 1.84424 D74 -2.48316 -0.00002 -0.01476 -0.01497 -0.02972 -2.51288 D75 -0.40654 -0.00012 -0.01438 -0.01457 -0.02894 -0.43547 D76 1.65409 -0.00002 -0.01482 -0.01634 -0.03116 1.62293 D77 1.70016 -0.00001 -0.01438 -0.01555 -0.02993 1.67023 D78 -2.50641 -0.00011 -0.01400 -0.01515 -0.02915 -2.53555 D79 -0.44578 -0.00001 -0.01444 -0.01692 -0.03137 -0.47715 D80 -0.42884 0.00009 -0.01294 -0.01580 -0.02873 -0.45757 D81 1.64778 -0.00001 -0.01256 -0.01539 -0.02795 1.61983 D82 -2.57478 0.00010 -0.01300 -0.01717 -0.03017 -2.60495 D83 0.43993 -0.00004 0.00319 0.00878 0.01198 0.45191 D84 -1.60374 0.00013 0.00350 0.00640 0.00990 -1.59384 D85 2.61008 -0.00007 0.00404 0.00749 0.01154 2.62162 D86 2.44190 -0.00009 0.00377 0.00667 0.01043 2.45233 D87 0.39823 0.00007 0.00408 0.00428 0.00836 0.40658 D88 -1.67114 -0.00012 0.00462 0.00537 0.00999 -1.66115 D89 -1.72770 -0.00015 0.00323 0.00849 0.01172 -1.71598 D90 2.51182 0.00002 0.00354 0.00611 0.00964 2.52146 D91 0.44245 -0.00017 0.00408 0.00720 0.01128 0.45374 D92 3.13707 0.00008 0.00097 -0.00100 -0.00003 3.13703 D93 -0.01486 0.00017 0.00087 0.00051 0.00139 -0.01347 D94 -0.00290 -0.00015 0.00040 -0.00129 -0.00089 -0.00379 D95 3.12836 -0.00006 0.00031 0.00022 0.00053 3.12889 D96 -0.02364 0.00015 0.00087 -0.00031 0.00056 -0.02308 D97 3.12861 0.00005 0.00097 -0.00188 -0.00091 3.12771 D98 3.12755 0.00012 0.00012 0.00129 0.00141 3.12896 D99 -0.00338 0.00003 0.00022 -0.00028 -0.00005 -0.00343 Item Value Threshold Converged? Maximum Force 0.002217 0.002500 YES RMS Force 0.000373 0.001667 YES Maximum Displacement 0.283540 0.010000 NO RMS Displacement 0.093599 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.876570 0.000000 3 O 1.674519 1.623720 0.000000 4 O 1.590782 4.057894 2.545173 0.000000 5 O 1.587340 3.143058 2.554062 2.469784 0.000000 6 O 3.446965 1.594013 2.549393 4.836863 3.999388 7 O 4.133062 1.600334 2.525117 4.970023 4.515756 8 O 6.401477 7.406786 6.069898 5.538493 7.783869 9 O 5.078040 6.648964 5.255351 4.492573 6.600224 10 O 4.209238 5.724403 4.188032 2.916102 5.229007 11 O 1.478103 3.504795 2.588090 2.615557 2.656854 12 O 3.275236 1.484562 2.585938 4.475072 2.765850 13 O 6.066079 8.311828 6.695329 4.570154 6.935125 14 O 9.502043 11.301483 9.859165 7.924404 9.874231 15 N 6.445901 8.021867 6.518147 4.985442 7.299659 16 N 7.607801 9.611890 8.072203 6.022640 8.191932 17 C 2.644014 5.108130 3.513158 1.448521 3.799341 18 C 5.573652 6.951654 5.463307 4.296611 6.640793 19 C 3.508726 5.301597 3.711633 2.455528 4.817319 20 C 5.924735 7.419245 5.919274 4.809347 7.215635 21 C 4.817746 6.650588 5.104936 3.824219 6.190232 22 C 6.559167 8.548140 6.973856 5.010398 7.334818 23 C 8.513895 10.258165 8.797391 6.943425 9.001662 24 C 7.381344 8.661230 7.269245 5.951232 8.096187 25 C 8.338990 9.726369 8.343870 6.843872 8.895879 26 H 2.169133 2.581789 2.534987 3.256687 0.990886 27 H 3.249081 2.172441 2.503950 4.552914 4.152811 28 H 4.520449 2.153455 2.970188 5.193945 4.665898 29 H 6.196644 7.198439 5.904559 5.514315 7.673414 30 H 5.776976 7.495386 6.109268 5.182179 7.277746 31 H 7.918995 10.123894 8.566187 6.338963 8.440253 32 H 2.701428 5.251869 3.762006 2.087769 3.980964 33 H 3.438475 6.016144 4.434839 2.034451 4.291778 34 H 6.057811 6.999036 5.646368 4.919826 7.106623 35 H 3.274965 4.565326 3.078660 2.687295 4.710608 36 H 6.830285 8.479651 6.953263 5.630020 8.082280 37 H 5.125325 7.299636 5.715037 4.017126 6.388672 38 H 7.483320 8.411800 7.125933 6.181472 8.236716 39 H 9.152570 10.338527 9.040143 7.699161 9.639487 6 7 8 9 10 6 O 0.000000 7 O 2.511220 0.000000 8 O 7.715305 7.221439 0.000000 9 O 6.607694 6.986711 2.630696 0.000000 10 O 6.532706 5.885264 3.188057 3.542804 0.000000 11 O 3.381985 4.828370 6.602392 4.771018 4.973377 12 O 2.600635 2.618456 8.604054 7.799934 6.523187 13 O 8.972237 8.752750 4.363376 4.285559 3.018200 14 O 12.381407 11.429514 7.496771 8.539762 6.092981 15 N 8.885924 8.049519 3.590486 4.784297 2.361829 16 N 10.530576 9.871911 5.659002 6.340030 4.187212 17 C 5.619472 5.894917 4.596817 3.293804 2.413466 18 C 7.685111 6.925258 2.385235 3.617107 1.413104 19 C 5.805407 5.695492 3.129973 2.419037 1.431673 20 C 7.853382 7.471248 1.414730 2.466358 2.393637 21 C 6.933551 6.997829 2.429140 1.428359 2.385171 22 C 9.363743 8.812008 4.408392 4.979494 2.977850 23 C 11.297800 10.353248 6.309189 7.405473 4.925656 24 C 9.660887 8.500176 4.404106 6.012815 3.339210 25 C 10.801790 9.611949 5.670217 7.180235 4.486876 26 H 3.538875 3.973016 8.282480 7.211517 5.823321 27 H 0.973030 2.999113 7.041782 5.774450 6.106340 28 H 3.356259 0.972436 7.570698 7.554603 6.005237 29 H 7.311607 7.098450 0.977320 1.966556 3.599602 30 H 7.362227 7.902322 3.164996 0.969373 4.301789 31 H 11.001602 10.514048 6.361569 6.732691 4.858242 32 H 5.461621 6.185635 4.956322 3.072731 3.356615 33 H 6.624638 6.810615 4.977114 3.853627 2.607800 34 H 7.774842 6.720825 2.338921 4.182370 2.059728 35 H 4.954750 4.841253 3.140998 2.438154 2.072972 36 H 8.899940 8.563679 2.077513 3.069341 3.243334 37 H 7.586937 7.807232 3.313526 2.088948 2.922780 38 H 9.419605 8.058272 4.204011 6.126240 3.471413 39 H 11.479831 10.103203 6.415993 8.118399 5.348257 11 12 13 14 15 11 O 0.000000 12 O 4.065895 0.000000 13 O 6.503675 8.937512 0.000000 14 O 10.387249 11.647290 4.569306 0.000000 15 N 7.185774 8.736688 2.306260 4.061629 0.000000 16 N 8.336683 10.086830 2.284030 2.286966 2.334771 17 C 3.029338 5.752889 3.506152 7.450957 4.295110 18 C 6.208956 7.839344 2.799376 5.530319 1.471885 19 C 3.904790 6.219278 3.313762 7.178666 3.461579 20 C 6.199228 8.456903 2.951920 6.423042 2.563321 21 C 4.871902 7.651527 2.937141 7.155962 3.456387 22 C 7.200376 9.152619 1.224013 3.590661 1.398788 23 C 9.380956 10.694870 3.619097 1.218461 2.846320 24 C 8.268397 9.317085 3.548167 3.576209 1.383258 25 C 9.278211 10.252480 4.069663 2.395700 2.408834 26 H 3.146496 1.863143 7.777969 10.581484 7.950076 27 H 2.904647 3.346663 8.436047 12.070146 8.452489 28 H 5.431307 2.707572 8.901030 11.214057 8.045827 29 H 6.190133 8.459788 4.765575 8.291235 4.367396 30 H 5.321698 8.617339 4.439952 8.782121 5.244139 31 H 8.570175 10.531732 2.471196 2.482538 3.241006 32 H 2.513191 5.941292 4.114761 8.331664 5.177003 33 H 3.889229 6.506739 2.771134 6.652020 3.947456 34 H 6.761829 7.948588 3.844280 5.917357 2.051562 35 H 3.591925 5.661191 4.386164 8.104369 4.249498 36 H 7.052388 9.480874 2.747560 6.029400 2.634762 37 H 5.114167 8.173906 2.334469 6.832260 3.586268 38 H 8.400576 9.140575 4.384372 4.508020 2.081767 39 H 10.161127 10.831714 5.151200 2.704188 3.389635 16 17 18 19 20 16 N 0.000000 17 C 5.333849 0.000000 18 C 3.695807 3.561041 0.000000 19 C 5.071433 1.518647 2.353370 0.000000 20 C 4.417397 3.719981 1.544702 2.421632 0.000000 21 C 4.949386 2.539446 2.436937 1.538932 1.549649 22 C 1.378543 4.175614 2.477171 3.755317 3.107800 23 C 1.414356 6.425805 4.314683 6.035402 5.248895 24 C 2.675044 5.481044 2.469734 4.625745 3.679884 25 C 2.385632 6.421349 3.733942 5.762676 4.856300 26 H 8.968206 4.613558 7.226907 5.464518 7.843247 27 H 10.124230 5.109722 7.196090 5.228364 7.202743 28 H 9.812187 6.225345 7.037865 6.032845 7.764947 29 H 6.335828 4.517793 3.095645 3.135924 1.920976 30 H 6.562853 3.877860 4.242397 3.210603 2.919500 31 H 1.014221 5.607557 4.494885 5.565532 5.044031 32 H 6.145499 1.093955 4.366905 2.152447 4.182267 33 H 4.539815 1.091276 3.588796 2.149097 3.854197 34 H 4.385038 4.380874 1.094076 3.057870 2.144063 35 H 6.067172 2.157870 2.941085 1.098668 2.924490 36 H 4.072673 4.439641 2.202838 3.337211 1.097322 37 H 4.557798 2.596290 2.974445 2.180610 2.180410 38 H 3.756716 5.816854 2.581626 4.783838 3.818968 39 H 3.376488 7.380442 4.594537 6.682369 5.751341 21 22 23 24 25 21 C 0.000000 22 C 3.581413 0.000000 23 C 6.024269 2.517796 0.000000 24 C 4.751110 2.417398 2.429626 0.000000 25 C 5.861055 2.845744 1.454860 1.349361 0.000000 26 H 6.883484 8.106590 9.697792 8.659810 9.487411 27 H 6.222810 8.899789 10.960599 9.315698 10.495264 28 H 7.406930 8.846450 10.181127 8.360036 9.398480 29 H 2.308721 5.026297 7.108413 5.297434 6.559453 30 H 1.964226 5.256363 7.699336 6.512549 7.601906 31 H 5.371595 2.028843 2.072239 3.689198 3.306049 32 H 2.744497 4.967538 7.324972 6.431176 7.384607 33 H 2.831597 3.515292 5.708729 5.151180 5.915680 34 H 3.244273 3.338012 4.709796 2.457852 3.807165 35 H 2.157203 4.750583 6.934745 5.274945 6.499432 36 H 2.214905 2.902637 4.928483 3.710724 4.701308 37 H 1.090621 3.277369 5.789623 4.961012 5.893287 38 H 5.002999 3.358518 3.431729 1.084414 2.130930 39 H 6.836026 3.927259 2.187035 2.125558 1.081548 26 27 28 29 30 26 H 0.000000 27 H 3.914826 0.000000 28 H 4.074841 3.905900 0.000000 29 H 8.163712 6.559771 7.564535 0.000000 30 H 7.939287 6.492220 8.492867 2.486618 0.000000 31 H 9.274468 10.580608 10.480202 6.953871 6.849888 32 H 4.794691 4.841363 6.651997 4.667443 3.508327 33 H 5.187670 6.158362 7.047874 5.028108 4.279708 34 H 7.573799 7.336379 6.775372 3.181814 4.876657 35 H 5.200282 4.346985 5.278974 2.975403 3.371282 36 H 8.767603 8.226796 8.842526 2.573950 3.204441 37 H 7.185418 6.880575 8.196914 3.233282 2.184835 38 H 8.698484 9.105679 7.888501 5.136854 6.717054 39 H 10.167595 11.225284 9.810429 7.345066 8.569988 31 32 33 34 35 31 H 0.000000 32 H 6.322965 0.000000 33 H 4.688426 1.792450 0.000000 34 H 5.283505 5.187602 4.545555 0.000000 35 H 6.619376 2.529932 3.057599 3.321137 0.000000 36 H 4.619440 4.846368 4.357984 2.811699 3.962766 37 H 4.790778 2.696514 2.517969 3.949694 3.022666 38 H 4.770377 6.766330 5.675597 2.094450 5.225708 39 H 4.219504 8.370732 6.914633 4.467204 7.340510 36 37 38 39 36 H 0.000000 37 H 2.388948 0.000000 38 H 4.022843 5.424385 0.000000 39 H 5.614332 6.932945 2.487536 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.740247 -0.470441 -1.221472 2 15 0 -4.593401 -0.635478 0.972437 3 8 0 -3.103354 -0.325285 0.406746 4 8 0 -1.167201 -0.706413 -1.200723 5 8 0 -3.286038 -1.916581 -1.582635 6 8 0 -5.451068 0.651892 0.587778 7 8 0 -4.413319 -0.509592 2.557615 8 8 0 1.823504 3.007061 1.617201 9 8 0 0.424118 3.446754 -0.566590 10 8 0 1.059598 0.124977 0.488599 11 8 0 -3.228712 0.712596 -1.960804 12 8 0 -5.132508 -1.926762 0.476581 13 8 0 3.254857 0.388278 -1.565919 14 8 0 6.474776 -2.570830 -0.241396 15 7 0 3.404119 -0.079802 0.687403 16 7 0 4.832346 -1.101025 -0.851566 17 6 0 -0.250978 0.368129 -1.523386 18 6 0 2.221840 0.734323 1.012770 19 6 0 0.276320 1.050134 -0.273140 20 6 0 2.247509 2.202560 0.533476 21 6 0 1.192051 2.242868 -0.600454 22 6 0 3.789252 -0.222622 -0.649714 23 6 0 5.555649 -1.850094 0.105581 24 6 0 4.036931 -0.799820 1.684662 25 6 0 5.068639 -1.640074 1.460324 26 1 0 -4.069563 -2.174175 -1.033464 27 1 0 -4.907626 1.407936 0.305189 28 1 0 -4.205663 -1.370619 2.959041 29 1 0 1.188825 3.644095 1.234415 30 1 0 0.818221 4.080324 -1.185425 31 1 0 5.121439 -1.211545 -1.817410 32 1 0 -0.753751 1.099942 -2.162452 33 1 0 0.573044 -0.101175 -2.063408 34 1 0 2.173568 0.746670 2.105710 35 1 0 -0.560789 1.409418 0.341054 36 1 0 3.245202 2.502474 0.188837 37 1 0 1.675828 2.107698 -1.568516 38 1 0 3.643106 -0.630471 2.680743 39 1 0 5.547104 -2.177168 2.268003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3391012 0.0852114 0.0807786 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2812.4174343805 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45276321 A.U. after 12 cycles Convg = 0.8466D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001308991 RMS 0.000276906 Step number 49 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.56D-01 RLast= 2.95D-01 DXMaxT set to 8.85D-01 Eigenvalues --- 0.00022 0.00192 0.00274 0.00318 0.00409 Eigenvalues --- 0.00543 0.00871 0.01133 0.01341 0.01586 Eigenvalues --- 0.02073 0.02518 0.02601 0.02636 0.02679 Eigenvalues --- 0.02807 0.02833 0.02993 0.03327 0.03489 Eigenvalues --- 0.03953 0.04248 0.04528 0.04779 0.05214 Eigenvalues --- 0.05316 0.05465 0.05732 0.05951 0.06005 Eigenvalues --- 0.06465 0.06610 0.06734 0.07662 0.07972 Eigenvalues --- 0.08667 0.10630 0.11987 0.13466 0.14104 Eigenvalues --- 0.14514 0.14925 0.15079 0.15482 0.15872 Eigenvalues --- 0.15920 0.15960 0.16007 0.16031 0.16062 Eigenvalues --- 0.16391 0.16707 0.17275 0.18014 0.18480 Eigenvalues --- 0.19836 0.19982 0.20727 0.21737 0.21909 Eigenvalues --- 0.22377 0.22478 0.23493 0.23750 0.24539 Eigenvalues --- 0.24617 0.24986 0.25380 0.25711 0.27229 Eigenvalues --- 0.28234 0.29652 0.31671 0.33652 0.33877 Eigenvalues --- 0.34213 0.34300 0.34598 0.34830 0.36202 Eigenvalues --- 0.37452 0.39328 0.42039 0.44076 0.45234 Eigenvalues --- 0.48540 0.49260 0.49763 0.51115 0.51690 Eigenvalues --- 0.52135 0.53300 0.54685 0.57138 0.60985 Eigenvalues --- 0.61206 0.62889 0.65676 0.68403 0.77134 Eigenvalues --- 0.77836 0.78825 0.81343 0.92185 0.93553 Eigenvalues --- 0.94695 0.95282 0.99163 0.99894 1.02164 Eigenvalues --- 1.550001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.58233 0.21117 -0.34440 -0.44909 Cosine: 0.952 > 0.500 Length: 1.127 GDIIS step was calculated using 4 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.14707748 RMS(Int)= 0.01050072 Iteration 2 RMS(Cart)= 0.05778485 RMS(Int)= 0.00048171 Iteration 3 RMS(Cart)= 0.00130050 RMS(Int)= 0.00002617 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00002617 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002617 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16438 -0.00022 -0.00451 -0.00691 -0.01141 3.15297 R2 3.00614 -0.00051 0.00109 0.00169 0.00277 3.00892 R3 2.99964 -0.00003 -0.00162 -0.00000 -0.00162 2.99801 R4 2.79321 -0.00013 0.00187 0.00071 0.00258 2.79579 R5 3.06839 0.00003 0.00427 0.00347 0.00774 3.07613 R6 3.01225 0.00050 -0.00260 -0.00186 -0.00446 3.00778 R7 3.02419 0.00015 -0.00548 -0.00457 -0.01006 3.01414 R8 2.80542 0.00018 0.00132 0.00012 0.00144 2.80686 R9 2.73731 0.00015 -0.00052 -0.00070 -0.00122 2.73609 R10 1.87250 0.00052 0.00148 0.00029 0.00177 1.87427 R11 1.83876 -0.00006 0.00087 0.00029 0.00116 1.83992 R12 1.83764 0.00020 -0.00007 -0.00030 -0.00038 1.83726 R13 2.67345 -0.00013 0.00246 0.00082 0.00328 2.67673 R14 1.84687 -0.00008 0.00058 0.00039 0.00096 1.84783 R15 2.69921 -0.00019 -0.00015 -0.00003 -0.00018 2.69903 R16 1.83185 -0.00003 0.00027 0.00002 0.00029 1.83214 R17 2.67038 -0.00003 -0.00082 -0.00072 -0.00155 2.66883 R18 2.70547 -0.00048 0.00360 0.00026 0.00385 2.70932 R19 2.31305 0.00008 0.00017 0.00004 0.00021 2.31326 R20 2.30256 0.00001 -0.00003 0.00006 0.00003 2.30259 R21 2.78146 -0.00016 0.00082 0.00005 0.00086 2.78232 R22 2.64333 -0.00002 -0.00048 -0.00068 -0.00116 2.64217 R23 2.61398 -0.00011 0.00028 0.00004 0.00032 2.61430 R24 2.60507 0.00002 0.00040 -0.00011 0.00029 2.60535 R25 2.67274 0.00013 -0.00054 -0.00076 -0.00130 2.67144 R26 1.91660 0.00005 -0.00009 -0.00029 -0.00038 1.91622 R27 2.86983 -0.00068 0.00237 -0.00214 0.00023 2.87006 R28 2.06727 0.00002 -0.00004 -0.00005 -0.00009 2.06718 R29 2.06221 0.00018 -0.00101 0.00033 -0.00068 2.06153 R30 2.91906 -0.00014 -0.00043 -0.00013 -0.00056 2.91850 R31 2.06750 -0.00001 -0.00004 -0.00014 -0.00018 2.06732 R32 2.90816 -0.00029 0.00049 -0.00119 -0.00071 2.90745 R33 2.07618 0.00017 -0.00061 0.00012 -0.00048 2.07570 R34 2.92841 -0.00019 0.00087 0.00069 0.00157 2.92999 R35 2.07364 -0.00011 -0.00000 -0.00002 -0.00003 2.07361 R36 2.06098 -0.00003 0.00048 -0.00045 0.00003 2.06101 R37 2.74929 0.00014 0.00052 -0.00004 0.00048 2.74977 R38 2.54992 0.00006 -0.00025 -0.00007 -0.00032 2.54960 R39 2.04925 0.00008 -0.00017 -0.00035 -0.00052 2.04872 R40 2.04383 0.00005 -0.00018 -0.00035 -0.00053 2.04330 A1 1.78708 -0.00053 0.01156 0.00469 0.01623 1.80331 A2 1.79841 0.00116 -0.00161 0.00510 0.00343 1.80184 A3 1.92338 -0.00044 -0.00132 -0.00152 -0.00283 1.92054 A4 1.78015 -0.00071 0.00199 -0.00131 0.00061 1.78077 A5 2.03984 0.00023 -0.00465 -0.00265 -0.00735 2.03248 A6 2.09641 0.00029 -0.00323 -0.00234 -0.00559 2.09082 A7 1.82906 0.00014 -0.00801 -0.00333 -0.01133 1.81772 A8 1.79959 0.00011 0.00002 -0.00050 -0.00045 1.79914 A9 1.96389 -0.00049 0.00330 -0.00278 0.00051 1.96440 A10 1.80909 -0.00011 0.00604 0.00266 0.00870 1.81779 A11 2.01140 0.00022 0.00436 0.00526 0.00961 2.02102 A12 2.02654 0.00015 -0.00628 -0.00172 -0.00804 2.01850 A13 2.11904 0.00078 0.00458 0.00121 0.00579 2.12483 A14 2.10892 0.00019 0.00068 -0.00100 -0.00032 2.10860 A15 1.96343 0.00020 0.01042 0.00590 0.01632 1.97975 A16 1.97916 -0.00002 -0.00235 -0.00212 -0.00448 1.97468 A17 1.94258 0.00021 -0.00417 -0.00039 -0.00457 1.93801 A18 1.83927 -0.00007 0.00037 0.00069 0.00106 1.84033 A19 1.89353 -0.00023 0.00182 -0.00060 0.00122 1.89476 A20 1.94840 -0.00021 0.00032 0.00036 0.00063 1.94903 A21 2.08167 -0.00058 0.00105 -0.00088 0.00016 2.08183 A22 2.08979 0.00037 -0.00109 0.00027 -0.00083 2.08896 A23 2.10605 0.00021 -0.00038 0.00010 -0.00030 2.10575 A24 2.24636 -0.00001 -0.00038 -0.00049 -0.00090 2.24546 A25 2.00927 -0.00001 0.00003 0.00009 0.00010 2.00937 A26 2.02748 0.00002 0.00029 0.00036 0.00063 2.02811 A27 1.94914 -0.00078 0.01633 0.00633 0.02261 1.97175 A28 1.91312 0.00016 -0.00051 -0.00056 -0.00123 1.91189 A29 1.84297 0.00050 -0.01214 -0.00207 -0.01419 1.82878 A30 1.91781 0.00010 -0.00124 -0.00093 -0.00228 1.91552 A31 1.91595 -0.00004 -0.00070 -0.00273 -0.00333 1.91262 A32 1.92372 0.00008 -0.00203 -0.00008 -0.00217 1.92155 A33 1.91786 -0.00020 0.00078 -0.00239 -0.00161 1.91625 A34 1.88435 0.00013 0.00095 0.00015 0.00109 1.88543 A35 1.91679 0.00009 -0.00175 0.00162 -0.00013 1.91666 A36 2.03063 -0.00022 0.00127 0.00024 0.00152 2.03215 A37 1.83642 0.00023 -0.00078 0.00020 -0.00058 1.83583 A38 1.87545 -0.00001 -0.00077 0.00039 -0.00038 1.87508 A39 1.91536 -0.00024 0.00299 -0.00078 0.00220 1.91756 A40 1.86340 0.00018 -0.00058 0.00091 0.00032 1.86372 A41 1.90788 0.00013 -0.00359 0.00092 -0.00267 1.90521 A42 1.96013 -0.00023 -0.00053 -0.00523 -0.00573 1.95440 A43 1.92041 0.00020 0.00207 0.00459 0.00666 1.92708 A44 1.89529 -0.00003 -0.00060 -0.00043 -0.00103 1.89426 A45 1.87323 -0.00005 -0.00027 -0.00066 -0.00093 1.87230 A46 1.91942 0.00007 0.00112 0.00080 0.00192 1.92135 A47 1.93656 0.00007 -0.00195 -0.00029 -0.00225 1.93431 A48 1.81362 -0.00015 0.00016 0.00003 0.00017 1.81380 A49 1.95233 0.00007 0.00135 0.00003 0.00138 1.95371 A50 1.96311 -0.00004 -0.00023 0.00010 -0.00012 1.96299 A51 1.90528 -0.00030 0.00427 -0.00088 0.00339 1.90867 A52 1.95062 0.00006 -0.00027 0.00024 -0.00005 1.95057 A53 1.94334 0.00011 -0.00156 -0.00051 -0.00208 1.94126 A54 1.80235 -0.00003 0.00128 0.00048 0.00173 1.80408 A55 1.93551 0.00018 -0.00205 0.00276 0.00072 1.93623 A56 1.92214 -0.00003 -0.00142 -0.00194 -0.00336 1.91879 A57 2.14642 -0.00005 -0.00019 0.00002 -0.00016 2.14625 A58 2.13978 0.00014 -0.00031 -0.00037 -0.00068 2.13909 A59 1.99694 -0.00009 0.00053 0.00034 0.00086 1.99780 A60 2.10172 -0.00001 0.00032 0.00005 0.00038 2.10210 A61 2.21814 0.00002 -0.00044 -0.00045 -0.00088 2.21726 A62 1.96332 -0.00001 0.00012 0.00040 0.00050 1.96382 A63 2.15802 -0.00010 0.00023 -0.00034 -0.00012 2.15791 A64 1.99851 0.00005 -0.00005 0.00013 0.00008 1.99859 A65 2.12661 0.00006 -0.00020 0.00021 0.00000 2.12661 A66 2.09515 0.00000 -0.00017 -0.00010 -0.00028 2.09487 A67 2.06646 0.00000 -0.00012 -0.00006 -0.00019 2.06627 A68 2.12154 -0.00000 0.00029 0.00019 0.00048 2.12203 D1 -2.72633 -0.00051 0.02264 -0.01116 0.01148 -2.71485 D2 -0.88285 -0.00109 0.02778 -0.00965 0.01816 -0.86469 D3 1.37468 -0.00023 0.02200 -0.01004 0.01191 1.38659 D4 -1.78644 0.00091 0.12661 0.09108 0.21775 -1.56869 D5 2.63915 0.00003 0.12451 0.08470 0.20919 2.84834 D6 0.31688 0.00010 0.13070 0.09107 0.22173 0.53861 D7 0.53530 0.00024 -0.08663 -0.05419 -0.14081 0.39449 D8 2.38408 -0.00021 -0.07417 -0.04812 -0.12231 2.26178 D9 -1.61084 -0.00034 -0.08137 -0.05493 -0.13630 -1.74714 D10 -1.34955 -0.00020 0.05789 0.03960 0.09747 -1.25208 D11 3.04534 -0.00016 0.05395 0.03800 0.09194 3.13728 D12 0.84869 -0.00013 0.05972 0.04209 0.10184 0.95053 D13 -0.23200 0.00093 0.09963 0.07902 0.17866 -0.05334 D14 1.64933 0.00105 0.09914 0.07828 0.17734 1.82667 D15 -2.40030 0.00131 0.09866 0.08170 0.18043 -2.21987 D16 -1.60895 0.00010 -0.07980 -0.03826 -0.11808 -1.72703 D17 2.77092 -0.00005 -0.07314 -0.03537 -0.10853 2.66238 D18 0.54678 -0.00035 -0.07941 -0.04320 -0.12258 0.42420 D19 1.69411 0.00009 -0.17496 -0.07550 -0.25034 1.44377 D20 -0.43547 0.00038 -0.18378 -0.07817 -0.26195 -0.69742 D21 -2.50739 -0.00008 -0.17422 -0.07663 -0.25097 -2.75837 D22 -2.35688 0.00009 -0.00531 -0.00341 -0.00872 -2.36560 D23 -0.39477 -0.00008 -0.00473 -0.00334 -0.00807 -0.40283 D24 1.78842 -0.00002 -0.00560 -0.00284 -0.00844 1.77998 D25 -2.62776 -0.00002 0.00835 0.01072 0.01906 -2.60869 D26 1.67274 0.00016 0.00445 0.01053 0.01499 1.68774 D27 -0.48506 0.00007 0.00766 0.01326 0.02093 -0.46413 D28 -2.25702 0.00018 -0.00031 0.00541 0.00510 -2.25192 D29 -0.02585 -0.00015 0.00252 0.00417 0.00669 -0.01916 D30 2.01405 -0.00003 0.00118 0.00561 0.00679 2.02084 D31 2.42559 -0.00008 -0.00380 -0.01167 -0.01548 2.41011 D32 0.29703 0.00023 -0.00455 -0.00545 -0.01001 0.28702 D33 -1.74998 0.00010 -0.00163 -0.00592 -0.00758 -1.75756 D34 1.14548 -0.00003 -0.00204 -0.00695 -0.00900 1.13648 D35 -1.00188 0.00013 -0.00493 -0.00537 -0.01029 -1.01216 D36 -3.07519 0.00010 -0.00414 -0.00614 -0.01028 -3.08547 D37 -1.88264 -0.00008 0.00226 -0.00192 0.00034 -1.88230 D38 2.25319 0.00007 -0.00062 -0.00033 -0.00095 2.25224 D39 0.17988 0.00005 0.00016 -0.00110 -0.00094 0.17894 D40 0.10852 -0.00016 0.00893 0.00379 0.01272 0.12124 D41 -3.04352 -0.00027 0.01155 0.00258 0.01414 -3.02938 D42 3.13555 -0.00010 0.00454 -0.00128 0.00325 3.13881 D43 -0.01649 -0.00021 0.00716 -0.00249 0.00468 -0.01181 D44 3.06106 0.00006 -0.00533 -0.00285 -0.00817 3.05289 D45 -0.09029 0.00010 -0.00765 -0.00405 -0.01169 -0.10198 D46 0.03456 0.00006 -0.00105 0.00232 0.00127 0.03583 D47 -3.11679 0.00009 -0.00337 0.00112 -0.00225 -3.11905 D48 3.11913 0.00009 -0.00776 -0.00256 -0.01031 3.10881 D49 -0.01206 0.00021 -0.01038 -0.00136 -0.01173 -0.02380 D50 -0.00867 0.00003 -0.00029 0.00119 0.00090 -0.00777 D51 -3.13986 0.00015 -0.00291 0.00240 -0.00052 -3.14037 D52 -3.11890 -0.00022 0.00967 0.00124 0.01090 -3.10800 D53 0.02198 -0.00005 0.00643 0.00492 0.01134 0.03332 D54 0.00877 -0.00016 0.00213 -0.00255 -0.00042 0.00835 D55 -3.13353 0.00001 -0.00111 0.00113 0.00002 -3.13351 D56 1.12567 0.00030 -0.00738 0.00476 -0.00263 1.12304 D57 -3.08778 0.00021 -0.00645 0.00208 -0.00440 -3.09218 D58 -0.97435 0.00016 -0.00613 0.00122 -0.00494 -0.97929 D59 -3.03063 0.00004 0.00194 0.00767 0.00965 -3.02098 D60 -0.96090 -0.00005 0.00287 0.00499 0.00788 -0.95302 D61 1.15253 -0.00010 0.00320 0.00413 0.00734 1.15987 D62 -0.91226 0.00018 -0.00184 0.00521 0.00339 -0.90888 D63 1.15747 0.00009 -0.00091 0.00253 0.00162 1.15908 D64 -3.01229 0.00004 -0.00059 0.00167 0.00107 -3.01121 D65 1.78271 0.00003 0.00170 -0.00031 0.00139 1.78410 D66 -0.25033 0.00004 0.00048 -0.00095 -0.00046 -0.25079 D67 -2.37242 0.00013 -0.00007 -0.00110 -0.00117 -2.37358 D68 -2.33578 -0.00029 0.00444 -0.00319 0.00125 -2.33453 D69 1.91437 -0.00029 0.00321 -0.00383 -0.00061 1.91376 D70 -0.20771 -0.00019 0.00267 -0.00398 -0.00131 -0.20903 D71 -0.28383 -0.00015 0.00368 -0.00251 0.00117 -0.28266 D72 -2.31686 -0.00014 0.00245 -0.00315 -0.00069 -2.31755 D73 1.84424 -0.00004 0.00190 -0.00330 -0.00139 1.84284 D74 -2.51288 -0.00015 0.00228 0.00443 0.00671 -2.50617 D75 -0.43547 -0.00025 0.00459 0.00455 0.00915 -0.42632 D76 1.62293 -0.00020 0.00269 0.00384 0.00653 1.62946 D77 1.67023 0.00017 -0.00070 0.00787 0.00716 1.67739 D78 -2.53555 0.00008 0.00161 0.00800 0.00960 -2.52595 D79 -0.47715 0.00012 -0.00030 0.00728 0.00698 -0.47017 D80 -0.45757 0.00008 -0.00257 0.00578 0.00320 -0.45437 D81 1.61983 -0.00001 -0.00025 0.00590 0.00564 1.62548 D82 -2.60495 0.00003 -0.00216 0.00519 0.00303 -2.60192 D83 0.45191 -0.00019 0.00262 -0.00239 0.00023 0.45213 D84 -1.59384 0.00016 -0.00299 -0.00174 -0.00473 -1.59856 D85 2.62162 -0.00003 -0.00064 -0.00430 -0.00494 2.61668 D86 2.45233 -0.00029 0.00288 -0.00279 0.00008 2.45241 D87 0.40658 0.00006 -0.00273 -0.00214 -0.00487 0.40171 D88 -1.66115 -0.00013 -0.00038 -0.00470 -0.00508 -1.66623 D89 -1.71598 -0.00031 0.00449 -0.00268 0.00180 -1.71418 D90 2.52146 0.00003 -0.00112 -0.00203 -0.00315 2.51831 D91 0.45374 -0.00015 0.00123 -0.00459 -0.00336 0.45037 D92 3.13703 0.00007 -0.00269 -0.00086 -0.00356 3.13348 D93 -0.01347 0.00013 -0.00254 0.00164 -0.00090 -0.01437 D94 -0.00379 -0.00012 0.00081 -0.00483 -0.00402 -0.00782 D95 3.12889 -0.00006 0.00096 -0.00233 -0.00137 3.12752 D96 -0.02308 0.00012 -0.00320 0.00169 -0.00151 -0.02459 D97 3.12771 0.00005 -0.00335 -0.00089 -0.00425 3.12346 D98 3.12896 0.00009 -0.00072 0.00298 0.00227 3.13123 D99 -0.00343 0.00002 -0.00087 0.00040 -0.00047 -0.00391 Item Value Threshold Converged? Maximum Force 0.001309 0.002500 YES RMS Force 0.000277 0.001667 YES Maximum Displacement 0.981460 0.010000 NO RMS Displacement 0.182569 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.879495 0.000000 3 O 1.668480 1.627817 0.000000 4 O 1.592250 4.072405 2.558004 0.000000 5 O 1.586481 3.141437 2.552069 2.470871 0.000000 6 O 3.376692 1.591651 2.539627 4.803576 3.885942 7 O 4.129607 1.595013 2.523747 5.000729 4.553664 8 O 6.246678 6.890019 5.680521 5.571033 7.635430 9 O 4.996731 6.358782 5.010322 4.508307 6.543155 10 O 4.065167 5.305970 3.825419 2.940994 5.106336 11 O 1.479469 3.512193 2.581540 2.612052 2.652988 12 O 3.330122 1.485325 2.590472 4.497029 2.820827 13 O 6.019633 8.025751 6.426349 4.538399 6.961373 14 O 9.418832 10.910275 9.539785 7.891277 9.850867 15 N 6.324531 7.568117 6.149210 4.989278 7.213726 16 N 7.530336 9.251335 7.760028 5.983676 8.179419 17 C 2.644521 5.013816 3.400502 1.447877 3.840323 18 C 5.427112 6.467693 5.070600 4.316303 6.516061 19 C 3.391040 4.985993 3.417238 2.473767 4.730769 20 C 5.799268 6.974114 5.555235 4.825340 7.119714 21 C 4.731812 6.330917 4.820087 3.832198 6.143684 22 C 6.478604 8.185483 6.657224 4.986471 7.314209 23 C 8.417919 9.845141 8.461585 6.916755 8.958111 24 C 7.240702 8.150032 6.878380 5.960608 7.976271 25 C 8.211723 9.239663 7.970801 6.839022 8.798030 26 H 2.179920 2.580287 2.514073 3.226209 0.991823 27 H 3.049061 2.167804 2.469382 4.435354 3.890438 28 H 4.589189 2.145410 3.022085 5.310777 4.780750 29 H 6.062097 6.737304 5.560216 5.554525 7.544098 30 H 5.716486 7.242603 5.888469 5.181487 7.250296 31 H 7.866682 9.818172 8.287171 6.285117 8.467743 32 H 2.772293 5.267093 3.744707 2.086293 4.081368 33 H 3.481265 5.935479 4.327504 2.022973 4.403555 34 H 5.880056 6.430115 5.215936 4.951630 6.928749 35 H 3.104139 4.194079 2.747638 2.718891 4.551452 36 H 6.725097 8.051394 6.601825 5.637330 8.017923 37 H 5.091615 7.058934 5.484301 4.012603 6.413304 38 H 7.321793 7.844368 6.713727 6.209667 8.076973 39 H 9.016182 9.823041 8.660134 7.700828 9.522689 6 7 8 9 10 6 O 0.000000 7 O 2.513720 0.000000 8 O 7.265703 6.499342 0.000000 9 O 6.347953 6.535564 2.634577 0.000000 10 O 6.176105 5.369700 3.189368 3.544375 0.000000 11 O 3.306555 4.786228 6.480489 4.719721 4.880642 12 O 2.607126 2.607952 8.116493 7.580148 6.112601 13 O 8.735286 8.316764 4.371352 4.291141 3.014122 14 O 12.053264 10.903927 7.503301 8.544245 6.084601 15 N 8.506490 7.445192 3.591813 4.785750 2.360213 16 N 10.230602 9.369571 5.669175 6.346078 4.176812 17 C 5.521692 5.734513 4.601975 3.295712 2.417075 18 C 7.276650 6.287203 2.385537 3.617471 1.412286 19 C 5.524127 5.286517 3.137755 2.421554 1.433711 20 C 7.473500 6.841674 1.416467 2.466940 2.393688 21 C 6.655760 6.523587 2.432857 1.428263 2.386747 22 C 9.061847 8.302542 4.415398 4.984126 2.971417 23 C 10.952045 9.802615 6.315196 7.409237 4.917271 24 C 9.232787 7.841400 4.403330 6.013653 3.337137 25 C 10.393279 8.986044 5.672133 7.182298 4.481789 26 H 3.472930 3.997110 7.991617 7.089611 5.550787 27 H 0.973645 3.079634 6.746274 5.572082 5.819048 28 H 3.336853 0.972236 6.893677 7.170085 5.551094 29 H 6.902840 6.437945 0.977829 1.974008 3.607318 30 H 7.142620 7.474999 3.178768 0.969526 4.304030 31 H 10.748646 10.065923 6.373379 6.739577 4.846469 32 H 5.464864 6.114135 4.958297 3.070184 3.358317 33 H 6.547581 6.642331 4.972220 3.852783 2.606893 34 H 7.294492 5.983452 2.337589 4.182794 2.058857 35 H 4.611852 4.400304 3.152639 2.439954 2.072625 36 H 8.539385 7.934385 2.077442 3.069032 3.244226 37 H 7.383858 7.406556 3.314215 2.087433 2.927796 38 H 8.942930 7.337193 4.197389 6.124859 3.473877 39 H 11.044878 9.453263 6.415899 8.119684 5.344657 11 12 13 14 15 11 O 0.000000 12 O 4.164162 0.000000 13 O 6.536570 8.707327 0.000000 14 O 10.381602 11.250348 4.568528 0.000000 15 N 7.128594 8.285290 2.305706 4.061241 0.000000 16 N 8.339443 9.746331 2.283836 2.286613 2.335027 17 C 3.070969 5.712143 3.479600 7.425691 4.285181 18 C 6.115724 7.364699 2.799776 5.529797 1.472342 19 C 3.828437 5.945015 3.306010 7.169979 3.460346 20 C 6.124872 8.052133 2.958399 6.429143 2.564659 21 C 4.835692 7.394927 2.941630 7.159074 3.457935 22 C 7.195588 8.818354 1.224125 3.590029 1.398175 23 C 9.359974 10.274626 3.617932 1.218476 2.845911 24 C 8.187739 8.775444 3.547747 3.575817 1.383426 25 C 9.216332 9.731421 4.069024 2.395426 2.408757 26 H 3.203639 1.915032 7.680139 10.375378 7.688068 27 H 2.649899 3.302302 8.208101 11.789513 8.159019 28 H 5.452857 2.663535 8.525009 10.721611 7.478880 29 H 6.078740 8.041201 4.776062 8.299187 4.371233 30 H 5.301806 8.445807 4.448202 8.793306 5.250500 31 H 8.603589 10.264105 2.470742 2.482754 3.240877 32 H 2.634524 6.031595 4.082873 8.302464 5.162952 33 H 3.988990 6.492764 2.733154 6.618084 3.927322 34 H 6.627664 7.364516 3.844601 5.916156 2.051442 35 H 3.434127 5.326927 4.379666 8.096446 4.249957 36 H 7.008001 9.099572 2.759304 6.042708 2.638168 37 H 5.146219 8.011482 2.341332 6.837246 3.588295 38 H 8.288472 8.522474 4.383815 4.507379 2.081745 39 H 10.085648 10.260831 5.150277 2.703295 3.389508 16 17 18 19 20 16 N 0.000000 17 C 5.303811 0.000000 18 C 3.695807 3.558209 0.000000 19 C 5.060658 1.518768 2.354892 0.000000 20 C 4.426536 3.715680 1.544404 2.423655 0.000000 21 C 4.953633 2.534346 2.437526 1.538557 1.550482 22 C 1.378694 4.152495 2.477157 3.748006 3.114228 23 C 1.413667 6.402251 4.314085 6.027215 5.254551 24 C 2.675245 5.473704 2.469685 4.625283 3.680365 25 C 2.385675 6.407635 3.733603 5.758986 4.859064 26 H 8.794195 4.598843 6.936668 5.279735 7.610843 27 H 9.857516 4.958079 6.893067 4.980384 6.924364 28 H 9.354649 6.144854 6.444191 5.701045 7.187605 29 H 6.347510 4.531296 3.099603 3.150629 1.923583 30 H 6.575219 3.868152 4.247567 3.209137 2.927622 31 H 1.014021 5.571149 4.494491 5.552039 5.054114 32 H 6.112202 1.093906 4.360500 2.150857 4.172400 33 H 4.499276 1.090916 3.576881 2.146513 3.840917 34 H 4.384846 4.383086 1.093980 3.061959 2.143449 35 H 6.057458 2.162613 2.944062 1.098412 2.928641 36 H 4.091236 4.430902 2.203551 3.337957 1.097307 37 H 4.564250 2.587829 2.975505 2.180811 2.178712 38 H 3.756646 5.818534 2.581624 4.787956 3.815294 39 H 3.376022 7.370025 4.594279 6.680265 5.752726 21 22 23 24 25 21 C 0.000000 22 C 3.585130 0.000000 23 C 6.026885 2.516763 0.000000 24 C 4.752268 2.416803 2.429509 0.000000 25 C 5.862877 2.845024 1.455114 1.349191 0.000000 26 H 6.742792 7.932509 9.469820 8.338320 9.185242 27 H 5.991047 8.637472 10.673546 9.001276 10.185280 28 H 7.000620 8.386377 9.662833 7.719283 8.790046 29 H 2.316163 5.035391 7.115871 5.299012 6.563119 30 H 1.965070 5.265752 7.709678 6.519387 7.610609 31 H 5.376027 2.028882 2.071855 3.689200 3.306120 32 H 2.732495 4.940601 7.297847 6.420260 7.367520 33 H 2.823340 3.481252 5.675643 5.133741 5.892188 34 H 3.244867 3.337654 4.708707 2.456719 3.805898 35 H 2.155918 4.744646 6.927645 5.276304 6.497243 36 H 2.215546 2.915533 4.941112 3.713289 4.708312 37 H 1.090638 3.282894 5.793891 4.962874 5.896251 38 H 5.002819 3.357732 3.431442 1.084137 2.130546 39 H 6.837391 3.926264 2.186917 2.125450 1.081266 26 27 28 29 30 26 H 0.000000 27 H 3.721830 0.000000 28 H 4.140506 3.968841 0.000000 29 H 7.916899 6.295384 6.957478 0.000000 30 H 7.859062 6.315350 8.127512 2.501041 0.000000 31 H 9.156943 10.334231 10.083417 6.967227 6.862907 32 H 4.885145 4.761276 6.654649 4.677943 3.488439 33 H 5.224850 6.017754 6.957949 5.032089 4.268738 34 H 7.209723 7.007273 6.064388 3.184216 4.883240 35 H 4.951113 4.068055 4.924139 2.994609 3.369571 36 H 8.565969 7.960158 8.260229 2.571812 3.212943 37 H 7.127203 6.686617 7.863792 3.236239 2.179813 38 H 8.324683 8.777432 7.170407 5.133387 6.721311 39 H 9.833414 10.906108 9.166635 7.346710 8.578023 31 32 33 34 35 31 H 0.000000 32 H 6.282694 0.000000 33 H 4.642010 1.790760 0.000000 34 H 5.283073 5.187323 4.537590 0.000000 35 H 6.606562 2.536328 3.058774 3.328032 0.000000 36 H 4.640095 4.829826 4.339488 2.811494 3.965799 37 H 4.797916 2.676546 2.507945 3.950208 3.021432 38 H 4.770106 6.764278 5.666834 2.092959 5.232320 39 H 4.219084 8.356914 6.894479 4.465952 7.340128 36 37 38 39 36 H 0.000000 37 H 2.385688 0.000000 38 H 4.018367 5.424511 0.000000 39 H 5.618787 6.935255 2.487520 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.727140 -0.395754 -1.343070 2 15 0 -4.273778 -0.748237 1.060085 3 8 0 -2.875068 -0.369241 0.318628 4 8 0 -1.166532 -0.616460 -1.569009 5 8 0 -3.322067 -1.812386 -1.738210 6 8 0 -5.226834 0.487764 0.748095 7 8 0 -3.918216 -0.585906 2.606465 8 8 0 1.562254 2.826427 1.856872 9 8 0 0.265388 3.478452 -0.341763 10 8 0 0.924325 0.071778 0.381398 11 8 0 -3.309662 0.834089 -1.923574 12 8 0 -4.790124 -2.080857 0.655489 13 8 0 3.209440 0.585660 -1.515732 14 8 0 6.408870 -2.459705 -0.349175 15 7 0 3.258124 -0.113350 0.680923 16 7 0 4.768079 -0.960280 -0.885952 17 6 0 -0.265692 0.511998 -1.675861 18 6 0 2.042776 0.641445 1.028777 19 6 0 0.161827 1.059171 -0.325126 20 6 0 2.058635 2.153284 0.713692 21 6 0 1.061767 2.299230 -0.464845 22 6 0 3.707362 -0.113695 -0.643116 23 6 0 5.460984 -1.791160 0.023980 24 6 0 3.854477 -0.926272 1.628230 25 6 0 4.908684 -1.727271 1.368688 26 1 0 -3.938717 -2.185201 -1.056692 27 1 0 -4.783493 1.196283 0.248660 28 1 0 -3.721891 -1.447534 3.011799 29 1 0 0.938322 3.496680 1.513914 30 1 0 0.667716 4.179802 -0.876760 31 1 0 5.102778 -0.967613 -1.843115 32 1 0 -0.739699 1.304357 -2.262476 33 1 0 0.605410 0.123576 -2.205396 34 1 0 1.938782 0.533562 2.112446 35 1 0 -0.717772 1.331807 0.273609 36 1 0 3.065000 2.508295 0.458191 37 1 0 1.601456 2.284354 -1.412477 38 1 0 3.413731 -0.863117 2.616718 39 1 0 5.359632 -2.337290 2.139181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3291415 0.0906169 0.0866392 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2839.7697605257 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45287693 A.U. after 13 cycles Convg = 0.8462D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005703715 RMS 0.000730867 Step number 50 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.32D-01 RLast= 7.48D-01 DXMaxT set to 4.43D-01 Eigenvalues --- 0.00135 0.00200 0.00266 0.00333 0.00422 Eigenvalues --- 0.00537 0.00868 0.01046 0.01163 0.01505 Eigenvalues --- 0.01856 0.02507 0.02601 0.02636 0.02679 Eigenvalues --- 0.02807 0.02833 0.02976 0.03304 0.03482 Eigenvalues --- 0.03943 0.04235 0.04472 0.04733 0.05147 Eigenvalues --- 0.05247 0.05447 0.05721 0.05894 0.05960 Eigenvalues --- 0.06329 0.06602 0.06735 0.07637 0.07927 Eigenvalues --- 0.08664 0.10645 0.12080 0.13646 0.14156 Eigenvalues --- 0.14514 0.14877 0.14951 0.15470 0.15810 Eigenvalues --- 0.15921 0.15969 0.16011 0.16014 0.16058 Eigenvalues --- 0.16318 0.16668 0.17237 0.17901 0.18454 Eigenvalues --- 0.19840 0.19974 0.20749 0.21747 0.21818 Eigenvalues --- 0.22425 0.22558 0.23126 0.23618 0.23979 Eigenvalues --- 0.24571 0.24924 0.24992 0.25546 0.27110 Eigenvalues --- 0.28251 0.28740 0.30856 0.33648 0.33829 Eigenvalues --- 0.34196 0.34305 0.34424 0.34795 0.36134 Eigenvalues --- 0.37452 0.38962 0.41768 0.43898 0.45265 Eigenvalues --- 0.48539 0.49272 0.49848 0.51125 0.51698 Eigenvalues --- 0.52147 0.52809 0.54504 0.56954 0.60950 Eigenvalues --- 0.61126 0.62761 0.65683 0.68514 0.77132 Eigenvalues --- 0.77845 0.79137 0.81571 0.91343 0.93544 Eigenvalues --- 0.94707 0.95257 0.99203 0.99899 1.02192 Eigenvalues --- 1.592271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.84397 -0.15134 -0.83673 0.41264 0.73146 Cosine: 0.849 > 0.670 Length: 2.005 GDIIS step was calculated using 5 of the last 30 vectors. Maximum step size ( 0.443) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.12627769 RMS(Int)= 0.00307994 Iteration 2 RMS(Cart)= 0.01061758 RMS(Int)= 0.00003381 Iteration 3 RMS(Cart)= 0.00006563 RMS(Int)= 0.00002269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002269 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15297 -0.00131 0.00228 -0.00448 -0.00220 3.15077 R2 3.00892 -0.00130 -0.00075 0.00082 0.00007 3.00899 R3 2.99801 0.00060 0.00130 0.00217 0.00347 3.00149 R4 2.79579 0.00007 -0.00152 0.00014 -0.00137 2.79442 R5 3.07613 -0.00225 -0.00299 0.00255 -0.00044 3.07569 R6 3.00778 0.00264 0.00156 -0.00118 0.00039 3.00817 R7 3.01414 0.00279 0.00393 -0.00111 0.00283 3.01696 R8 2.80686 -0.00034 -0.00107 -0.00041 -0.00148 2.80537 R9 2.73609 0.00070 0.00095 -0.00032 0.00063 2.73672 R10 1.87427 -0.00143 -0.00118 -0.00051 -0.00169 1.87258 R11 1.83992 0.00139 -0.00074 0.00035 -0.00038 1.83954 R12 1.83726 0.00026 0.00007 -0.00002 0.00005 1.83731 R13 2.67673 -0.00142 -0.00093 -0.00034 -0.00127 2.67547 R14 1.84783 -0.00064 -0.00023 -0.00035 -0.00058 1.84725 R15 2.69903 -0.00043 -0.00007 0.00033 0.00027 2.69929 R16 1.83214 -0.00032 -0.00001 -0.00020 -0.00021 1.83193 R17 2.66883 0.00027 0.00090 0.00076 0.00165 2.67049 R18 2.70932 -0.00138 -0.00210 -0.00034 -0.00245 2.70687 R19 2.31326 0.00012 -0.00035 0.00003 -0.00032 2.31294 R20 2.30259 0.00007 0.00003 0.00003 0.00006 2.30264 R21 2.78232 -0.00031 -0.00113 -0.00005 -0.00118 2.78114 R22 2.64217 -0.00004 0.00076 -0.00022 0.00054 2.64271 R23 2.61430 -0.00011 -0.00024 0.00014 -0.00011 2.61419 R24 2.60535 -0.00004 -0.00007 0.00025 0.00018 2.60553 R25 2.67144 0.00049 0.00024 -0.00029 -0.00005 2.67139 R26 1.91622 0.00022 0.00005 -0.00000 0.00004 1.91626 R27 2.87006 -0.00023 -0.00215 0.00006 -0.00208 2.86797 R28 2.06718 0.00043 -0.00017 0.00039 0.00022 2.06741 R29 2.06153 0.00019 0.00097 0.00017 0.00114 2.06267 R30 2.91850 -0.00026 0.00100 -0.00024 0.00077 2.91927 R31 2.06732 0.00007 0.00012 0.00002 0.00014 2.06746 R32 2.90745 -0.00006 -0.00084 0.00061 -0.00024 2.90721 R33 2.07570 -0.00022 0.00038 -0.00025 0.00013 2.07583 R34 2.92999 -0.00078 -0.00023 -0.00086 -0.00109 2.92890 R35 2.07361 -0.00015 -0.00004 -0.00030 -0.00034 2.07327 R36 2.06101 0.00011 -0.00022 -0.00015 -0.00037 2.06064 R37 2.74977 0.00013 -0.00020 0.00015 -0.00005 2.74972 R38 2.54960 0.00018 0.00011 -0.00004 0.00007 2.54967 R39 2.04872 0.00026 0.00009 0.00001 0.00010 2.04882 R40 2.04330 0.00024 0.00007 0.00002 0.00010 2.04339 A1 1.80331 0.00046 -0.00979 -0.00223 -0.01200 1.79131 A2 1.80184 0.00028 -0.00147 0.00259 0.00115 1.80300 A3 1.92054 -0.00143 0.00470 0.00056 0.00527 1.92581 A4 1.78077 -0.00094 0.00072 -0.00123 -0.00045 1.78031 A5 2.03248 0.00160 0.00246 0.00299 0.00548 2.03797 A6 2.09082 0.00004 0.00099 -0.00275 -0.00175 2.08907 A7 1.81772 -0.00048 0.00686 -0.00151 0.00533 1.82305 A8 1.79914 0.00145 -0.00161 0.00046 -0.00119 1.79795 A9 1.96440 -0.00217 -0.00064 -0.00190 -0.00253 1.96187 A10 1.81779 -0.00068 -0.00618 -0.00086 -0.00705 1.81074 A11 2.02102 0.00101 -0.00364 0.00369 0.00006 2.02107 A12 2.01850 0.00088 0.00537 -0.00025 0.00515 2.02365 A13 2.12483 -0.00570 -0.00043 -0.00129 -0.00172 2.12311 A14 2.10860 0.00070 0.00093 0.00373 0.00466 2.11326 A15 1.97975 -0.00082 -0.00940 -0.00450 -0.01390 1.96585 A16 1.97468 0.00022 0.00138 0.00031 0.00169 1.97637 A17 1.93801 0.00019 0.00332 0.00024 0.00356 1.94157 A18 1.84033 -0.00041 0.00015 -0.00096 -0.00081 1.83952 A19 1.89476 -0.00040 -0.00106 0.00018 -0.00088 1.89387 A20 1.94903 -0.00025 -0.00110 -0.00094 -0.00216 1.94687 A21 2.08183 -0.00119 -0.00061 0.00006 -0.00054 2.08128 A22 2.08896 0.00085 0.00056 -0.00009 0.00048 2.08945 A23 2.10575 0.00036 0.00024 0.00010 0.00034 2.10609 A24 2.24546 0.00005 0.00031 0.00008 0.00041 2.24587 A25 2.00937 -0.00003 -0.00007 -0.00013 -0.00019 2.00917 A26 2.02811 -0.00002 -0.00017 0.00009 -0.00006 2.02805 A27 1.97175 -0.00084 -0.01159 0.00010 -0.01145 1.96030 A28 1.91189 -0.00011 0.00040 0.00023 0.00075 1.91264 A29 1.82878 0.00079 0.01057 -0.00037 0.01019 1.83897 A30 1.91552 0.00045 0.00064 0.00047 0.00119 1.91672 A31 1.91262 -0.00035 -0.00019 -0.00024 -0.00050 1.91212 A32 1.92155 0.00007 0.00043 -0.00025 0.00021 1.92176 A33 1.91625 0.00017 -0.00173 -0.00027 -0.00198 1.91427 A34 1.88543 -0.00002 -0.00065 0.00031 -0.00038 1.88505 A35 1.91666 0.00003 0.00149 0.00076 0.00227 1.91893 A36 2.03215 -0.00060 -0.00025 -0.00019 -0.00042 2.03173 A37 1.83583 0.00032 0.00116 -0.00006 0.00109 1.83692 A38 1.87508 0.00014 0.00022 -0.00049 -0.00027 1.87481 A39 1.91756 -0.00054 -0.00107 -0.00002 -0.00107 1.91650 A40 1.86372 0.00032 -0.00093 -0.00052 -0.00150 1.86222 A41 1.90521 0.00017 0.00365 -0.00128 0.00239 1.90759 A42 1.95440 -0.00012 0.00003 0.00035 0.00040 1.95480 A43 1.92708 0.00020 -0.00171 0.00083 -0.00091 1.92617 A44 1.89426 -0.00001 0.00020 0.00055 0.00077 1.89503 A45 1.87230 -0.00003 0.00014 0.00010 0.00024 1.87254 A46 1.92135 -0.00020 -0.00063 -0.00061 -0.00124 1.92011 A47 1.93431 0.00029 0.00109 0.00027 0.00135 1.93566 A48 1.81380 -0.00003 -0.00057 -0.00014 -0.00074 1.81306 A49 1.95371 0.00000 -0.00076 0.00016 -0.00059 1.95312 A50 1.96299 -0.00005 0.00060 0.00018 0.00080 1.96379 A51 1.90867 -0.00042 -0.00245 -0.00118 -0.00360 1.90507 A52 1.95057 0.00004 0.00045 -0.00003 0.00045 1.95102 A53 1.94126 0.00024 0.00114 0.00061 0.00175 1.94301 A54 1.80408 -0.00016 -0.00158 -0.00037 -0.00200 1.80209 A55 1.93623 0.00014 0.00123 0.00060 0.00184 1.93807 A56 1.91879 0.00012 0.00098 0.00028 0.00128 1.92007 A57 2.14625 -0.00028 0.00016 0.00058 0.00073 2.14698 A58 2.13909 0.00045 0.00033 -0.00053 -0.00021 2.13889 A59 1.99780 -0.00017 -0.00050 -0.00005 -0.00056 1.99724 A60 2.10210 -0.00002 -0.00017 0.00013 -0.00004 2.10207 A61 2.21726 0.00012 0.00017 -0.00014 0.00002 2.21728 A62 1.96382 -0.00010 -0.00000 0.00001 0.00002 1.96384 A63 2.15791 -0.00018 -0.00007 -0.00009 -0.00016 2.15775 A64 1.99859 0.00007 -0.00004 -0.00003 -0.00007 1.99852 A65 2.12661 0.00011 0.00013 0.00012 0.00025 2.12686 A66 2.09487 0.00006 0.00007 0.00002 0.00009 2.09496 A67 2.06627 -0.00002 0.00007 -0.00010 -0.00003 2.06624 A68 2.12203 -0.00004 -0.00015 0.00009 -0.00006 2.12197 D1 -2.71485 -0.00009 -0.01436 -0.01079 -0.02514 -2.73999 D2 -0.86469 -0.00087 -0.01697 -0.01199 -0.02900 -0.89369 D3 1.38659 -0.00150 -0.01392 -0.01330 -0.02720 1.35939 D4 -1.56869 -0.00048 -0.11859 0.01785 -0.10076 -1.66946 D5 2.84834 -0.00062 -0.11448 0.01612 -0.09835 2.74999 D6 0.53861 -0.00104 -0.11838 0.01866 -0.09969 0.43891 D7 0.39449 -0.00060 0.07624 0.01917 0.09540 0.48989 D8 2.26178 -0.00032 0.06561 0.01717 0.08278 2.34456 D9 -1.74714 0.00104 0.07056 0.01805 0.08861 -1.65853 D10 -1.25208 -0.00012 -0.06540 -0.02033 -0.08571 -1.33779 D11 3.13728 0.00027 -0.06036 -0.01906 -0.07942 3.05786 D12 0.95053 -0.00053 -0.06550 -0.01796 -0.08347 0.86706 D13 -0.05334 0.00012 -0.08530 0.02108 -0.06424 -0.11757 D14 1.82667 0.00129 -0.08698 0.02076 -0.06615 1.76052 D15 -2.21987 0.00261 -0.08733 0.02231 -0.06507 -2.28494 D16 -1.72703 0.00022 0.07283 -0.01324 0.05960 -1.66743 D17 2.66238 0.00047 0.06801 -0.01148 0.05655 2.71893 D18 0.42420 -0.00093 0.07407 -0.01544 0.05860 0.48280 D19 1.44377 0.00072 0.17718 -0.00605 0.17103 1.61480 D20 -0.69742 0.00081 0.18374 -0.00690 0.17683 -0.52060 D21 -2.75837 0.00035 0.17704 -0.00652 0.17062 -2.58774 D22 -2.36560 0.00018 -0.00100 0.00310 0.00212 -2.36349 D23 -0.40283 0.00002 -0.00190 0.00269 0.00077 -0.40206 D24 1.77998 0.00001 -0.00081 0.00268 0.00186 1.78185 D25 -2.60869 -0.00015 -0.00822 0.00373 -0.00451 -2.61320 D26 1.68774 0.00026 -0.00513 0.00489 -0.00022 1.68752 D27 -0.46413 -0.00010 -0.00759 0.00409 -0.00350 -0.46763 D28 -2.25192 0.00039 -0.01105 -0.00470 -0.01574 -2.26766 D29 -0.01916 -0.00028 -0.01303 -0.00490 -0.01791 -0.03707 D30 2.02084 -0.00011 -0.01231 -0.00490 -0.01721 2.00364 D31 2.41011 0.00013 0.01514 0.00589 0.02102 2.43113 D32 0.28702 0.00039 0.01629 0.00580 0.02207 0.30909 D33 -1.75756 0.00014 0.01464 0.00609 0.02075 -1.73681 D34 1.13648 -0.00010 0.00502 0.00433 0.00934 1.14582 D35 -1.01216 0.00025 0.00751 0.00428 0.01181 -1.00035 D36 -3.08547 0.00019 0.00656 0.00506 0.01161 -3.07386 D37 -1.88230 -0.00022 0.00301 0.00370 0.00670 -1.87560 D38 2.25224 0.00012 0.00550 0.00365 0.00917 2.26141 D39 0.17894 0.00007 0.00455 0.00442 0.00897 0.18791 D40 0.12124 -0.00030 -0.00741 -0.00115 -0.00857 0.11267 D41 -3.02938 -0.00042 -0.00920 -0.00267 -0.01187 -3.04125 D42 3.13881 -0.00014 -0.00536 -0.00053 -0.00589 3.13292 D43 -0.01181 -0.00026 -0.00715 -0.00204 -0.00919 -0.02101 D44 3.05289 0.00005 0.00354 0.00099 0.00453 3.05742 D45 -0.10198 0.00016 0.00523 0.00112 0.00634 -0.09564 D46 0.03583 0.00004 0.00156 0.00035 0.00191 0.03774 D47 -3.11905 0.00015 0.00325 0.00048 0.00373 -3.11532 D48 3.10881 0.00019 0.00831 0.00209 0.01040 3.11921 D49 -0.02380 0.00031 0.01009 0.00359 0.01368 -0.01012 D50 -0.00777 0.00007 0.00066 0.00006 0.00072 -0.00704 D51 -3.14037 0.00020 0.00244 0.00156 0.00400 -3.13637 D52 -3.10800 -0.00032 -0.00869 -0.00106 -0.00974 -3.11774 D53 0.03332 -0.00012 -0.00637 -0.00299 -0.00936 0.02397 D54 0.00835 -0.00020 -0.00097 0.00099 0.00002 0.00838 D55 -3.13351 -0.00001 0.00135 -0.00094 0.00041 -3.13311 D56 1.12304 0.00022 0.01879 -0.00984 0.00898 1.13202 D57 -3.09218 0.00019 0.01693 -0.01028 0.00666 -3.08553 D58 -0.97929 0.00023 0.01602 -0.00877 0.00728 -0.97202 D59 -3.02098 -0.00018 0.01203 -0.00913 0.00290 -3.01808 D60 -0.95302 -0.00021 0.01018 -0.00956 0.00058 -0.95244 D61 1.15987 -0.00016 0.00927 -0.00805 0.00120 1.16107 D62 -0.90888 -0.00003 0.01286 -0.00929 0.00359 -0.90529 D63 1.15908 -0.00006 0.01100 -0.00973 0.00127 1.16035 D64 -3.01121 -0.00002 0.01009 -0.00821 0.00189 -3.00932 D65 1.78410 -0.00024 0.00355 0.00112 0.00467 1.78876 D66 -0.25079 0.00001 0.00448 0.00183 0.00631 -0.24448 D67 -2.37358 0.00010 0.00452 0.00161 0.00613 -2.36745 D68 -2.33453 -0.00048 0.00053 0.00088 0.00141 -2.33312 D69 1.91376 -0.00022 0.00147 0.00159 0.00306 1.91682 D70 -0.20903 -0.00013 0.00150 0.00137 0.00287 -0.20615 D71 -0.28266 -0.00033 0.00201 0.00032 0.00234 -0.28032 D72 -2.31755 -0.00008 0.00294 0.00104 0.00399 -2.31356 D73 1.84284 0.00001 0.00298 0.00082 0.00381 1.84665 D74 -2.50617 -0.00019 -0.01113 -0.00363 -0.01475 -2.52092 D75 -0.42632 -0.00042 -0.01256 -0.00441 -0.01697 -0.44329 D76 1.62946 -0.00030 -0.01172 -0.00400 -0.01572 1.61374 D77 1.67739 0.00034 -0.00924 -0.00348 -0.01271 1.66468 D78 -2.52595 0.00011 -0.01067 -0.00426 -0.01493 -2.54088 D79 -0.47017 0.00023 -0.00982 -0.00385 -0.01368 -0.48384 D80 -0.45437 0.00018 -0.00723 -0.00513 -0.01236 -0.46673 D81 1.62548 -0.00005 -0.00866 -0.00590 -0.01457 1.61090 D82 -2.60192 0.00007 -0.00782 -0.00549 -0.01333 -2.61525 D83 0.45213 -0.00032 0.00154 0.00008 0.00162 0.45375 D84 -1.59856 0.00025 0.00510 0.00169 0.00678 -1.59178 D85 2.61668 0.00011 0.00406 0.00106 0.00513 2.62181 D86 2.45241 -0.00045 0.00113 -0.00015 0.00097 2.45338 D87 0.40171 0.00011 0.00469 0.00146 0.00613 0.40784 D88 -1.66623 -0.00002 0.00365 0.00083 0.00448 -1.66175 D89 -1.71418 -0.00050 0.00017 0.00005 0.00022 -1.71396 D90 2.51831 0.00006 0.00372 0.00166 0.00538 2.52369 D91 0.45037 -0.00007 0.00269 0.00103 0.00372 0.45410 D92 3.13348 0.00009 0.00215 -0.00122 0.00093 3.13441 D93 -0.01437 0.00012 0.00216 -0.00062 0.00154 -0.01283 D94 -0.00782 -0.00012 -0.00036 0.00087 0.00052 -0.00730 D95 3.12752 -0.00009 -0.00035 0.00147 0.00113 3.12865 D96 -0.02459 0.00017 0.00244 0.00025 0.00269 -0.02190 D97 3.12346 0.00013 0.00243 -0.00037 0.00206 3.12552 D98 3.13123 0.00006 0.00063 0.00012 0.00075 3.13197 D99 -0.00391 0.00002 0.00062 -0.00050 0.00012 -0.00379 Item Value Threshold Converged? Maximum Force 0.005704 0.002500 NO RMS Force 0.000731 0.001667 YES Maximum Displacement 0.602117 0.010000 NO RMS Displacement 0.121328 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.876889 0.000000 3 O 1.667316 1.627583 0.000000 4 O 1.592287 4.065849 2.544938 0.000000 5 O 1.588318 3.155720 2.553725 2.471872 0.000000 6 O 3.433438 1.591855 2.544867 4.827076 3.999782 7 O 4.126139 1.596508 2.523535 4.972083 4.525317 8 O 6.353847 7.175939 5.900017 5.549295 7.726347 9 O 5.046095 6.475882 5.112249 4.490330 6.580150 10 O 4.178912 5.587426 4.071299 2.931672 5.189354 11 O 1.478743 3.499836 2.584703 2.615893 2.652633 12 O 3.285010 1.484540 2.587449 4.490610 2.789445 13 O 6.081802 8.230195 6.614260 4.585805 6.984739 14 O 9.504354 11.217540 9.784573 7.936151 9.896963 15 N 6.427011 7.879797 6.403399 5.001989 7.283297 16 N 7.614598 9.526484 7.992767 6.036071 8.224812 17 C 2.648320 5.056158 3.449314 1.448209 3.826804 18 C 5.540022 6.779046 5.326091 4.311637 6.600864 19 C 3.478798 5.164141 3.584405 2.463705 4.791002 20 C 5.891562 7.231713 5.768740 4.818221 7.186225 21 C 4.793243 6.496703 4.969683 3.825688 6.180484 22 C 6.560745 8.446332 6.881905 5.025198 7.358373 23 C 8.509486 10.158028 8.711877 6.955219 9.012204 24 C 7.350786 8.504235 7.150235 5.963928 8.056399 25 C 8.315786 9.590388 8.238845 6.854566 8.869496 26 H 2.171674 2.595764 2.527578 3.247626 0.990929 27 H 3.167696 2.168950 2.481669 4.490970 4.074786 28 H 4.540893 2.149184 2.995653 5.237195 4.694563 29 H 6.153960 6.972961 5.739884 5.526796 7.623795 30 H 5.744876 7.329249 5.969114 5.169097 7.266084 31 H 7.939077 10.063277 8.501548 6.352337 8.499122 32 H 2.727072 5.220915 3.716092 2.087211 4.038157 33 H 3.458276 5.985122 4.385855 2.031364 4.350100 34 H 6.010040 6.793235 5.495229 4.935508 7.038229 35 H 3.231201 4.392366 2.928279 2.702163 4.655673 36 H 6.804966 8.300448 6.808549 5.637782 8.069132 37 H 5.119806 7.181852 5.603270 4.015893 6.412497 38 H 7.439011 8.225942 6.993376 6.193819 8.169504 39 H 9.123253 10.194487 8.933827 7.708914 9.599279 6 7 8 9 10 6 O 0.000000 7 O 2.508143 0.000000 8 O 7.493107 6.891231 0.000000 9 O 6.426555 6.734678 2.633288 0.000000 10 O 6.408425 5.696061 3.192311 3.544703 0.000000 11 O 3.360309 4.816191 6.609437 4.788886 4.985922 12 O 2.606692 2.612789 8.396439 7.668534 6.397192 13 O 8.884743 8.597495 4.362358 4.287913 3.017151 14 O 12.295670 11.282810 7.497748 8.542477 6.085901 15 N 8.751608 7.835350 3.590443 4.785981 2.358758 16 N 10.442369 9.718112 5.659678 6.342815 4.181798 17 C 5.557238 5.804019 4.594153 3.284912 2.414210 18 C 7.524939 6.677675 2.385555 3.617571 1.413161 19 C 5.672711 5.503932 3.129548 2.418478 1.432414 20 C 7.671050 7.195099 1.415796 2.466946 2.394386 21 C 6.777689 6.767777 2.430788 1.428405 2.384294 22 C 9.261094 8.638845 4.408068 4.981641 2.973588 23 C 11.198565 10.188518 6.310251 7.407757 4.918382 24 C 9.516486 8.274930 4.406510 6.015063 3.332884 25 C 10.674456 9.412099 5.672997 7.182909 4.478964 26 H 3.561482 3.975547 8.161100 7.153530 5.728847 27 H 0.973443 3.045613 6.885498 5.608203 6.001039 28 H 3.344141 0.972264 7.274668 7.345703 5.853750 29 H 7.088452 6.774702 0.977522 1.971312 3.608207 30 H 7.183664 7.654763 3.177866 0.969415 4.302288 31 H 10.933457 10.384203 6.361084 6.734984 4.853414 32 H 5.414637 6.109666 4.947521 3.056312 3.356232 33 H 6.580109 6.733788 4.972518 3.843385 2.602255 34 H 7.588932 6.435138 2.337336 4.181218 2.061272 35 H 4.794176 4.616698 3.133730 2.439469 2.073265 36 H 8.722243 8.290116 2.077662 3.069355 3.242738 37 H 7.462230 7.612914 3.313937 2.088622 2.919048 38 H 9.253015 7.802864 4.206712 6.127857 3.466113 39 H 11.346790 9.898925 6.419549 8.121221 5.340251 11 12 13 14 15 11 O 0.000000 12 O 4.071527 0.000000 13 O 6.551602 8.901337 0.000000 14 O 10.416475 11.590380 4.568544 0.000000 15 N 7.207082 8.613564 2.306270 4.061180 0.000000 16 N 8.372767 10.036290 2.283645 2.286591 2.334930 17 C 3.058146 5.734343 3.519778 7.458447 4.301090 18 C 6.221851 7.683102 2.799286 5.529522 1.471716 19 C 3.921453 6.108209 3.322408 7.179803 3.463209 20 C 6.216586 8.300040 2.950052 6.424854 2.564148 21 C 4.895637 7.537124 2.940398 7.158404 3.458029 22 C 7.235782 9.084976 1.223954 3.590344 1.398462 23 C 9.406872 10.618242 3.617975 1.218506 2.845797 24 C 8.278313 9.165271 3.548193 3.575916 1.383369 25 C 9.291067 10.124116 4.069256 2.395440 2.408636 26 H 3.161409 1.886814 7.783727 10.549041 7.871322 27 H 2.798367 3.320774 8.326033 11.976047 8.338192 28 H 5.440542 2.685449 8.792348 11.108796 7.868296 29 H 6.201631 8.262930 4.766560 8.293254 4.369160 30 H 5.335431 8.498225 4.440285 8.788459 5.249694 31 H 8.615069 10.516231 2.470358 2.482656 3.240848 32 H 2.564817 5.954014 4.122648 8.336293 5.178331 33 H 3.925517 6.518214 2.783226 6.659435 3.951623 34 H 6.762990 7.746624 3.844087 5.917532 2.051784 35 H 3.602277 5.509420 4.392523 8.100310 4.244952 36 H 7.075886 9.338254 2.742750 6.033930 2.636742 37 H 5.151245 8.104386 2.337071 6.834995 3.587255 38 H 8.400191 8.947499 4.384248 4.507615 2.081689 39 H 10.168015 10.686159 5.150566 2.703294 3.389449 16 17 18 19 20 16 N 0.000000 17 C 5.343304 0.000000 18 C 3.695525 3.562531 0.000000 19 C 5.074997 1.517667 2.352812 0.000000 20 C 4.418511 3.717707 1.544811 2.421193 0.000000 21 C 4.952271 2.533672 2.436689 1.538431 1.549908 22 C 1.378788 4.185035 2.476463 3.759596 3.107651 23 C 1.413641 6.432003 4.313784 6.035848 5.250688 24 C 2.675353 5.483064 2.469435 4.623509 3.683367 25 C 2.385645 6.423854 3.733344 5.760485 4.859966 26 H 8.949598 4.615694 7.123897 5.394801 7.756377 27 H 10.022588 5.004245 7.070932 5.099900 7.054189 28 H 9.702312 6.178963 6.825641 5.884264 7.528260 29 H 6.337895 4.517523 3.098357 3.140048 1.922218 30 H 6.567442 3.860693 4.246858 3.207216 2.926953 31 H 1.014043 5.619282 4.494275 5.570557 5.043763 32 H 6.151064 1.094025 4.363928 2.150845 4.173490 33 H 4.548646 1.091518 3.587477 2.145629 3.849205 34 H 4.385443 4.380246 1.094055 3.054453 2.143657 35 H 6.066663 2.161040 2.934204 1.098480 2.918945 36 H 4.075000 4.438193 2.203355 3.337466 1.097129 37 H 4.560642 2.592906 2.973042 2.181874 2.178994 38 H 3.756805 5.816272 2.581405 4.779534 3.822652 39 H 3.376032 7.381588 4.594136 6.679032 5.755646 21 22 23 24 25 21 C 0.000000 22 C 3.583882 0.000000 23 C 6.026250 2.517073 0.000000 24 C 4.752696 2.417239 2.429582 0.000000 25 C 5.862991 2.845396 1.455088 1.349228 0.000000 26 H 6.830345 8.077799 9.650259 8.550167 9.393504 27 H 6.073010 8.790059 10.860783 9.205210 10.390919 28 H 7.221031 8.716571 10.056135 8.164432 9.230504 29 H 2.312671 5.027741 7.110548 5.300919 6.563118 30 H 1.964524 5.259874 7.705495 6.520943 7.610621 31 H 5.374242 2.028864 2.071808 3.689329 3.306083 32 H 2.732734 4.972125 7.327932 6.429899 7.384234 33 H 2.823162 3.523383 5.714488 5.152208 5.917617 34 H 3.242595 3.337651 4.710008 2.458638 3.807817 35 H 2.156430 4.750762 6.929768 5.265192 6.490174 36 H 2.215465 2.902619 4.933151 3.718076 4.709414 37 H 1.090443 3.279519 5.791684 4.962434 5.895316 38 H 5.003702 3.358096 3.431632 1.084189 2.130770 39 H 6.837858 3.926685 2.186916 2.125492 1.081317 26 27 28 29 30 26 H 0.000000 27 H 3.867048 0.000000 28 H 4.078345 3.943530 0.000000 29 H 8.056636 6.399684 7.277826 0.000000 30 H 7.894670 6.318377 8.288529 2.499851 0.000000 31 H 9.288886 10.483534 10.397745 6.954779 6.852241 32 H 4.838635 4.734613 6.618756 4.660456 3.479450 33 H 5.219189 6.060457 7.018221 5.025498 4.261264 34 H 7.433501 7.211037 6.516618 3.182383 4.881689 35 H 5.099371 4.215703 5.096030 2.975484 3.370717 36 H 8.697758 8.075759 8.609266 2.571968 3.212650 37 H 7.172369 6.739205 8.048400 3.235164 2.181386 38 H 8.554600 8.993872 7.654451 5.140459 6.726075 39 H 10.055668 11.124218 9.633518 7.349298 8.579817 31 32 33 34 35 31 H 0.000000 32 H 6.330905 0.000000 33 H 4.699955 1.791479 0.000000 34 H 5.283470 5.182789 4.543294 0.000000 35 H 6.621521 2.536140 3.057742 3.309049 0.000000 36 H 4.619171 4.837129 4.354036 2.812568 3.958159 37 H 4.793453 2.686778 2.510517 3.947523 3.024992 38 H 4.770285 6.762752 5.674222 2.095520 5.212616 39 H 4.219066 8.369381 6.915439 4.468302 7.329418 36 37 38 39 36 H 0.000000 37 H 2.387731 0.000000 38 H 4.030530 5.424898 0.000000 39 H 5.623551 6.934878 2.487790 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.742877 -0.541120 -1.254593 2 15 0 -4.489833 -0.594738 1.030524 3 8 0 -3.026002 -0.321181 0.373722 4 8 0 -1.167447 -0.766206 -1.306884 5 8 0 -3.294990 -2.005249 -1.527088 6 8 0 -5.356433 0.673192 0.611760 7 8 0 -4.229995 -0.378174 2.590787 8 8 0 1.700450 2.989602 1.602368 9 8 0 0.329721 3.408857 -0.606598 10 8 0 1.023494 0.094234 0.440719 11 8 0 -3.278676 0.599578 -2.028162 12 8 0 -5.046692 -1.914857 0.641869 13 8 0 3.254084 0.422680 -1.564224 14 8 0 6.499666 -2.484621 -0.191129 15 7 0 3.364232 -0.058070 0.688692 16 7 0 4.843155 -1.042188 -0.826629 17 6 0 -0.264414 0.330642 -1.587535 18 6 0 2.158609 0.729010 0.993528 19 6 0 0.228676 1.009222 -0.322742 20 6 0 2.160626 2.199833 0.521174 21 6 0 1.123915 2.221839 -0.630763 22 6 0 3.779366 -0.184962 -0.640691 23 6 0 5.558894 -1.784684 0.140221 24 6 0 3.986542 -0.776395 1.693903 25 6 0 5.037198 -1.596829 1.485518 26 1 0 -4.022811 -2.260314 -0.904867 27 1 0 -4.835083 1.365092 0.167844 28 1 0 -4.053921 -1.222720 3.039157 29 1 0 1.062995 3.619008 1.211152 30 1 0 0.712782 4.048132 -1.226564 31 1 0 5.155821 -1.138304 -1.786464 32 1 0 -0.763932 1.061704 -2.230124 33 1 0 0.579833 -0.117433 -2.114686 34 1 0 2.087810 0.735739 2.085270 35 1 0 -0.621070 1.347172 0.285846 36 1 0 3.157052 2.523916 0.195909 37 1 0 1.629025 2.102095 -1.589717 38 1 0 3.568535 -0.621576 2.682219 39 1 0 5.507997 -2.131741 2.298823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3390348 0.0866052 0.0825730 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2821.2146586114 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45312192 A.U. after 13 cycles Convg = 0.4598D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002264848 RMS 0.000473334 Step number 51 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 4.43D-01 DXMaxT set to 6.26D-01 Eigenvalues --- 0.00153 0.00198 0.00278 0.00328 0.00394 Eigenvalues --- 0.00537 0.00790 0.01146 0.01194 0.01508 Eigenvalues --- 0.01793 0.02507 0.02600 0.02639 0.02681 Eigenvalues --- 0.02807 0.02833 0.02970 0.03280 0.03482 Eigenvalues --- 0.03968 0.04023 0.04255 0.04668 0.05186 Eigenvalues --- 0.05254 0.05493 0.05742 0.05905 0.05979 Eigenvalues --- 0.06392 0.06694 0.07111 0.07639 0.07939 Eigenvalues --- 0.08674 0.10629 0.12044 0.13601 0.14154 Eigenvalues --- 0.14515 0.14821 0.14887 0.15461 0.15893 Eigenvalues --- 0.15923 0.15999 0.16009 0.16046 0.16129 Eigenvalues --- 0.16346 0.16708 0.17336 0.17953 0.18443 Eigenvalues --- 0.19839 0.19994 0.20704 0.21690 0.21960 Eigenvalues --- 0.22464 0.22481 0.23078 0.23719 0.24171 Eigenvalues --- 0.24550 0.24910 0.25012 0.25540 0.27169 Eigenvalues --- 0.28296 0.28708 0.30778 0.33647 0.33818 Eigenvalues --- 0.34196 0.34308 0.34427 0.34795 0.36125 Eigenvalues --- 0.37444 0.38955 0.41753 0.43883 0.45277 Eigenvalues --- 0.48539 0.49269 0.49755 0.51116 0.51701 Eigenvalues --- 0.52094 0.52666 0.54500 0.57003 0.61003 Eigenvalues --- 0.61182 0.62758 0.65688 0.70056 0.77149 Eigenvalues --- 0.78111 0.78929 0.84827 0.92110 0.93510 Eigenvalues --- 0.94613 0.95253 0.99794 0.99916 1.02043 Eigenvalues --- 1.531711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.405 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.31680 0.12778 -0.33223 -0.35381 0.24147 Cosine: 0.957 > 0.500 Length: 1.024 GDIIS step was calculated using 5 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.03766616 RMS(Int)= 0.00114275 Iteration 2 RMS(Cart)= 0.00127504 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00001630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001630 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15077 0.00106 -0.00750 -0.00265 -0.01014 3.14063 R2 3.00899 -0.00176 0.00344 -0.00097 0.00248 3.01146 R3 3.00149 -0.00081 0.00216 -0.00071 0.00145 3.00294 R4 2.79442 -0.00009 0.00014 0.00047 0.00060 2.79502 R5 3.07569 -0.00153 0.00318 0.00030 0.00348 3.07917 R6 3.00817 0.00198 -0.00164 0.00138 -0.00026 3.00791 R7 3.01696 0.00225 -0.00296 0.00055 -0.00241 3.01455 R8 2.80537 0.00046 -0.00071 0.00110 0.00039 2.80577 R9 2.73672 -0.00031 -0.00137 0.00085 -0.00053 2.73619 R10 1.87258 -0.00029 -0.00056 0.00065 0.00009 1.87267 R11 1.83954 0.00020 0.00037 0.00095 0.00132 1.84086 R12 1.83731 0.00028 -0.00030 0.00050 0.00019 1.83751 R13 2.67547 -0.00078 0.00025 -0.00081 -0.00055 2.67491 R14 1.84725 -0.00036 -0.00003 -0.00033 -0.00036 1.84689 R15 2.69929 -0.00018 0.00017 0.00031 0.00048 2.69977 R16 1.83193 -0.00014 -0.00018 -0.00005 -0.00022 1.83171 R17 2.67049 0.00023 0.00089 -0.00012 0.00077 2.67125 R18 2.70687 -0.00092 -0.00053 -0.00080 -0.00135 2.70552 R19 2.31294 0.00017 -0.00016 0.00019 0.00003 2.31297 R20 2.30264 0.00005 0.00012 -0.00005 0.00007 2.30272 R21 2.78114 -0.00022 -0.00118 0.00093 -0.00024 2.78090 R22 2.64271 0.00008 -0.00046 0.00018 -0.00028 2.64243 R23 2.61419 -0.00007 0.00041 -0.00049 -0.00008 2.61411 R24 2.60553 -0.00001 0.00012 0.00027 0.00039 2.60592 R25 2.67139 0.00048 -0.00079 0.00066 -0.00013 2.67126 R26 1.91626 0.00019 -0.00019 0.00030 0.00011 1.91638 R27 2.86797 -0.00008 -0.00114 0.00049 -0.00064 2.86733 R28 2.06741 0.00021 0.00013 0.00085 0.00097 2.06838 R29 2.06267 0.00002 0.00056 -0.00010 0.00045 2.06312 R30 2.91927 -0.00018 0.00014 0.00031 0.00047 2.91974 R31 2.06746 0.00005 -0.00006 0.00015 0.00009 2.06756 R32 2.90721 -0.00005 -0.00062 0.00037 -0.00025 2.90696 R33 2.07583 0.00012 -0.00004 -0.00034 -0.00038 2.07545 R34 2.92890 -0.00054 -0.00021 -0.00033 -0.00053 2.92837 R35 2.07327 -0.00008 -0.00005 -0.00047 -0.00053 2.07275 R36 2.06064 0.00010 -0.00027 -0.00026 -0.00052 2.06012 R37 2.74972 0.00009 -0.00015 0.00058 0.00044 2.75016 R38 2.54967 0.00010 -0.00011 0.00011 0.00000 2.54967 R39 2.04882 0.00024 -0.00026 0.00047 0.00020 2.04902 R40 2.04339 0.00021 -0.00017 0.00032 0.00015 2.04354 A1 1.79131 0.00026 -0.00147 -0.00045 -0.00193 1.78938 A2 1.80300 0.00027 0.00591 0.00151 0.00744 1.81043 A3 1.92581 -0.00103 0.00124 -0.00393 -0.00266 1.92315 A4 1.78031 -0.00086 0.00069 -0.00124 -0.00057 1.77974 A5 2.03797 0.00059 -0.00079 0.00292 0.00215 2.04012 A6 2.08907 0.00074 -0.00457 0.00103 -0.00354 2.08553 A7 1.82305 0.00016 -0.00369 -0.00049 -0.00418 1.81887 A8 1.79795 0.00103 -0.00011 0.00265 0.00254 1.80049 A9 1.96187 -0.00152 -0.00049 -0.00426 -0.00472 1.95715 A10 1.81074 -0.00038 0.00030 -0.00269 -0.00240 1.80835 A11 2.02107 0.00058 0.00297 0.00586 0.00883 2.02991 A12 2.02365 0.00024 0.00036 -0.00121 -0.00085 2.02280 A13 2.12311 -0.00226 0.00442 0.00215 0.00657 2.12968 A14 2.11326 -0.00109 -0.00344 0.00488 0.00144 2.11470 A15 1.96585 -0.00076 -0.00016 -0.00464 -0.00479 1.96106 A16 1.97637 0.00017 -0.00072 -0.00231 -0.00303 1.97333 A17 1.94157 0.00017 0.00028 -0.00073 -0.00045 1.94112 A18 1.83952 -0.00025 0.00084 -0.00042 0.00042 1.83994 A19 1.89387 -0.00020 -0.00021 0.00030 0.00009 1.89396 A20 1.94687 -0.00015 -0.00083 -0.00087 -0.00181 1.94506 A21 2.08128 -0.00060 -0.00050 -0.00046 -0.00096 2.08032 A22 2.08945 0.00036 0.00007 0.00053 0.00059 2.09003 A23 2.10609 0.00025 0.00001 0.00064 0.00064 2.10673 A24 2.24587 0.00007 -0.00023 0.00039 0.00016 2.24603 A25 2.00917 -0.00004 -0.00012 -0.00012 -0.00023 2.00894 A26 2.02805 -0.00003 0.00034 -0.00026 0.00009 2.02814 A27 1.96030 -0.00127 0.00173 0.00179 0.00353 1.96383 A28 1.91264 0.00023 0.00003 -0.00272 -0.00264 1.91001 A29 1.83897 0.00057 0.00234 -0.00167 0.00068 1.83965 A30 1.91672 0.00025 -0.00066 0.00019 -0.00045 1.91627 A31 1.91212 0.00027 -0.00252 0.00130 -0.00126 1.91085 A32 1.92176 -0.00003 -0.00093 0.00108 0.00015 1.92191 A33 1.91427 0.00016 -0.00200 0.00003 -0.00195 1.91232 A34 1.88505 -0.00002 -0.00045 0.00108 0.00058 1.88564 A35 1.91893 0.00001 0.00119 0.00128 0.00248 1.92140 A36 2.03173 -0.00039 0.00072 -0.00124 -0.00050 2.03123 A37 1.83692 0.00017 0.00087 -0.00076 0.00010 1.83702 A38 1.87481 0.00008 -0.00015 -0.00030 -0.00045 1.87435 A39 1.91650 -0.00033 -0.00069 0.00080 0.00012 1.91661 A40 1.86222 0.00018 -0.00039 0.00026 -0.00020 1.86202 A41 1.90759 0.00015 0.00166 -0.00073 0.00094 1.90853 A42 1.95480 0.00003 -0.00148 -0.00251 -0.00397 1.95083 A43 1.92617 0.00005 0.00258 0.00103 0.00358 1.92975 A44 1.89503 -0.00007 -0.00170 0.00114 -0.00054 1.89449 A45 1.87254 0.00005 -0.00130 0.00186 0.00056 1.87310 A46 1.92011 -0.00016 0.00018 -0.00067 -0.00049 1.91962 A47 1.93566 0.00018 0.00034 0.00025 0.00058 1.93624 A48 1.81306 -0.00005 0.00021 -0.00100 -0.00082 1.81224 A49 1.95312 -0.00002 0.00025 -0.00104 -0.00078 1.95235 A50 1.96379 -0.00001 0.00025 0.00058 0.00084 1.96463 A51 1.90507 -0.00020 -0.00052 -0.00234 -0.00283 1.90224 A52 1.95102 -0.00005 0.00011 -0.00050 -0.00038 1.95064 A53 1.94301 0.00016 0.00013 0.00095 0.00107 1.94408 A54 1.80209 -0.00005 -0.00097 0.00025 -0.00078 1.80131 A55 1.93807 0.00003 0.00195 0.00073 0.00268 1.94075 A56 1.92007 0.00009 -0.00073 0.00083 0.00011 1.92018 A57 2.14698 -0.00019 0.00011 0.00016 0.00027 2.14725 A58 2.13889 0.00038 -0.00030 0.00048 0.00018 2.13907 A59 1.99724 -0.00019 0.00018 -0.00064 -0.00046 1.99678 A60 2.10207 -0.00001 0.00013 0.00001 0.00015 2.10221 A61 2.21728 0.00010 -0.00042 0.00027 -0.00015 2.21713 A62 1.96384 -0.00009 0.00028 -0.00028 -0.00000 1.96384 A63 2.15775 -0.00006 -0.00036 0.00007 -0.00029 2.15746 A64 1.99852 0.00002 -0.00005 0.00001 -0.00005 1.99847 A65 2.12686 0.00004 0.00040 -0.00006 0.00035 2.12721 A66 2.09496 0.00002 0.00006 -0.00010 -0.00003 2.09493 A67 2.06624 0.00001 -0.00007 -0.00005 -0.00012 2.06612 A68 2.12197 -0.00003 0.00002 0.00014 0.00017 2.12213 D1 -2.73999 0.00038 -0.00474 0.00568 0.00089 -2.73909 D2 -0.89369 -0.00038 -0.00277 0.00467 0.00191 -0.89178 D3 1.35939 0.00008 -0.00368 0.00457 0.00093 1.36031 D4 -1.66946 -0.00002 0.03496 0.01925 0.05420 -1.61526 D5 2.74999 -0.00012 0.02886 0.01815 0.04701 2.79701 D6 0.43891 -0.00080 0.03502 0.01565 0.05068 0.48959 D7 0.48989 0.00002 -0.01763 -0.02064 -0.03830 0.45159 D8 2.34456 0.00011 -0.01732 -0.02106 -0.03838 2.30618 D9 -1.65853 0.00068 -0.02133 -0.01737 -0.03866 -1.69719 D10 -1.33779 0.00030 -0.00431 -0.00522 -0.00953 -1.34732 D11 3.05786 0.00030 -0.00338 -0.00306 -0.00644 3.05143 D12 0.86706 0.00019 -0.00347 -0.00090 -0.00437 0.86269 D13 -0.11757 0.00045 0.04414 0.06538 0.10950 -0.00807 D14 1.76052 0.00149 0.04286 0.06716 0.11003 1.87055 D15 -2.28494 0.00190 0.04562 0.06746 0.11311 -2.17183 D16 -1.66743 0.00038 -0.01490 -0.02348 -0.03837 -1.70580 D17 2.71893 -0.00002 -0.01097 -0.02295 -0.03392 2.68501 D18 0.48280 -0.00064 -0.01534 -0.02762 -0.04297 0.43983 D19 1.61480 -0.00002 -0.00329 -0.02020 -0.02354 1.59126 D20 -0.52060 0.00037 -0.00375 -0.01973 -0.02349 -0.54409 D21 -2.58774 -0.00003 -0.00406 -0.01870 -0.02271 -2.61046 D22 -2.36349 0.00007 -0.00629 0.00977 0.00350 -2.35999 D23 -0.40206 -0.00004 -0.00663 0.00924 0.00259 -0.39947 D24 1.78185 -0.00004 -0.00595 0.00968 0.00373 1.78558 D25 -2.61320 -0.00007 0.00647 -0.00214 0.00430 -2.60890 D26 1.68752 0.00014 0.00788 -0.00080 0.00711 1.69462 D27 -0.46763 -0.00006 0.00866 -0.00220 0.00645 -0.46118 D28 -2.26766 0.00024 -0.00712 0.00028 -0.00684 -2.27450 D29 -0.03707 -0.00016 -0.00792 -0.00051 -0.00841 -0.04548 D30 2.00364 -0.00007 -0.00771 0.00045 -0.00725 1.99638 D31 2.43113 0.00017 0.00688 -0.00173 0.00514 2.43628 D32 0.30909 0.00021 0.00931 0.00069 0.00999 0.31907 D33 -1.73681 0.00012 0.01065 -0.00042 0.01024 -1.72657 D34 1.14582 -0.00007 0.00041 0.00312 0.00352 1.14934 D35 -1.00035 0.00012 0.00213 0.00257 0.00471 -0.99564 D36 -3.07386 0.00012 0.00129 0.00422 0.00551 -3.06835 D37 -1.87560 -0.00016 0.00451 -0.00351 0.00098 -1.87462 D38 2.26141 0.00003 0.00623 -0.00406 0.00217 2.26359 D39 0.18791 0.00003 0.00538 -0.00242 0.00297 0.19088 D40 0.11267 -0.00022 0.00128 -0.00649 -0.00521 0.10747 D41 -3.04125 -0.00024 0.00002 -0.00653 -0.00651 -3.04776 D42 3.13292 -0.00012 -0.00285 0.00020 -0.00265 3.13027 D43 -0.02101 -0.00014 -0.00411 0.00016 -0.00395 -0.02496 D44 3.05742 0.00005 -0.00199 0.00460 0.00261 3.06003 D45 -0.09564 0.00012 -0.00258 0.00665 0.00406 -0.09157 D46 0.03774 0.00002 0.00220 -0.00205 0.00015 0.03789 D47 -3.11532 0.00009 0.00161 -0.00001 0.00160 -3.11372 D48 3.11921 0.00015 0.00165 0.00212 0.00377 3.12298 D49 -0.01012 0.00017 0.00290 0.00216 0.00507 -0.00505 D50 -0.00704 0.00007 0.00128 0.00089 0.00217 -0.00487 D51 -3.13637 0.00008 0.00253 0.00093 0.00346 -3.13291 D52 -3.11774 -0.00021 -0.00148 -0.00223 -0.00371 -3.12145 D53 0.02397 -0.00007 0.00038 -0.00242 -0.00204 0.02193 D54 0.00838 -0.00012 -0.00112 -0.00098 -0.00210 0.00628 D55 -3.13311 0.00001 0.00075 -0.00117 -0.00042 -3.13353 D56 1.13202 0.00021 0.01038 -0.00557 0.00483 1.13685 D57 -3.08553 0.00024 0.00849 -0.00630 0.00218 -3.08334 D58 -0.97202 0.00021 0.00713 -0.00583 0.00129 -0.97072 D59 -3.01808 -0.00019 0.01124 -0.00769 0.00356 -3.01452 D60 -0.95244 -0.00016 0.00935 -0.00841 0.00091 -0.95153 D61 1.16107 -0.00020 0.00799 -0.00795 0.00002 1.16109 D62 -0.90529 0.00011 0.00804 -0.00541 0.00266 -0.90263 D63 1.16035 0.00013 0.00616 -0.00614 0.00001 1.16036 D64 -3.00932 0.00010 0.00479 -0.00567 -0.00088 -3.01020 D65 1.78876 -0.00017 0.00301 -0.00028 0.00273 1.79149 D66 -0.24448 0.00001 0.00328 0.00014 0.00342 -0.24106 D67 -2.36745 0.00007 0.00272 0.00063 0.00334 -2.36411 D68 -2.33312 -0.00026 0.00051 -0.00026 0.00025 -2.33288 D69 1.91682 -0.00007 0.00077 0.00017 0.00094 1.91776 D70 -0.20615 -0.00002 0.00021 0.00065 0.00086 -0.20529 D71 -0.28032 -0.00022 0.00194 -0.00220 -0.00026 -0.28058 D72 -2.31356 -0.00003 0.00220 -0.00178 0.00044 -2.31313 D73 1.84665 0.00002 0.00164 -0.00129 0.00035 1.84700 D74 -2.52092 -0.00007 -0.00606 0.00069 -0.00536 -2.52629 D75 -0.44329 -0.00025 -0.00667 -0.00084 -0.00751 -0.45080 D76 1.61374 -0.00015 -0.00716 0.00061 -0.00655 1.60719 D77 1.66468 0.00020 -0.00409 0.00100 -0.00308 1.66159 D78 -2.54088 0.00002 -0.00471 -0.00053 -0.00523 -2.54611 D79 -0.48384 0.00012 -0.00519 0.00092 -0.00427 -0.48812 D80 -0.46673 0.00016 -0.00520 0.00056 -0.00464 -0.47137 D81 1.61090 -0.00002 -0.00581 -0.00097 -0.00679 1.60411 D82 -2.61525 0.00008 -0.00630 0.00048 -0.00583 -2.62108 D83 0.45375 -0.00019 0.00224 -0.00405 -0.00182 0.45194 D84 -1.59178 0.00009 0.00334 -0.00121 0.00212 -1.58966 D85 2.62181 0.00004 0.00195 -0.00258 -0.00062 2.62118 D86 2.45338 -0.00023 0.00092 -0.00271 -0.00180 2.45158 D87 0.40784 0.00006 0.00203 0.00013 0.00213 0.40998 D88 -1.66175 0.00000 0.00064 -0.00124 -0.00061 -1.66236 D89 -1.71396 -0.00029 0.00149 -0.00429 -0.00281 -1.71677 D90 2.52369 -0.00001 0.00260 -0.00145 0.00113 2.52482 D91 0.45410 -0.00006 0.00120 -0.00282 -0.00162 0.45248 D92 3.13441 0.00008 -0.00056 0.00015 -0.00041 3.13400 D93 -0.01283 0.00009 0.00134 0.00018 0.00152 -0.01130 D94 -0.00730 -0.00006 -0.00258 0.00036 -0.00222 -0.00952 D95 3.12865 -0.00006 -0.00067 0.00039 -0.00028 3.12836 D96 -0.02190 0.00009 0.00142 0.00174 0.00316 -0.01874 D97 3.12552 0.00009 -0.00054 0.00171 0.00116 3.12668 D98 3.13197 0.00002 0.00206 -0.00045 0.00161 3.13358 D99 -0.00379 0.00002 0.00010 -0.00048 -0.00039 -0.00418 Item Value Threshold Converged? Maximum Force 0.002265 0.002500 YES RMS Force 0.000473 0.001667 YES Maximum Displacement 0.202281 0.010000 NO RMS Displacement 0.037554 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.879047 0.000000 3 O 1.661947 1.629425 0.000000 4 O 1.593596 4.065595 2.539735 0.000000 5 O 1.589088 3.168730 2.557525 2.472914 0.000000 6 O 3.438205 1.591717 2.542095 4.827601 4.016423 7 O 4.125189 1.595232 2.526542 4.965860 4.534448 8 O 6.336341 7.068723 5.824605 5.550065 7.698789 9 O 5.030948 6.387655 5.036431 4.484078 6.567505 10 O 4.171912 5.529285 4.027822 2.937244 5.170764 11 O 1.479063 3.500549 2.578051 2.619017 2.650851 12 O 3.283570 1.484748 2.585096 4.488353 2.799323 13 O 6.091555 8.191636 6.579232 4.596306 7.004533 14 O 9.519599 11.194712 9.771453 7.954375 9.916602 15 N 6.424997 7.819413 6.361807 5.011203 7.274902 16 N 7.629868 9.498261 7.972263 6.054127 8.246978 17 C 2.650308 5.027410 3.413737 1.447931 3.836596 18 C 5.531136 6.703095 5.272248 4.317628 6.581830 19 C 3.470729 5.100081 3.526595 2.466100 4.779039 20 C 5.881335 7.145221 5.702818 4.820905 7.171645 21 C 4.785103 6.423151 4.905260 3.824593 6.174265 22 C 6.568621 8.404419 6.849383 5.037917 7.370164 23 C 8.520871 10.126224 8.692566 6.971912 9.024855 24 C 7.346183 8.441926 7.112584 5.972839 8.039811 25 C 8.316784 9.541181 8.210668 6.866166 8.862031 26 H 2.169193 2.606022 2.521114 3.234454 0.990976 27 H 3.121599 2.167348 2.469841 4.458920 4.024773 28 H 4.554141 2.147796 3.016611 5.253264 4.712492 29 H 6.132603 6.860457 5.657526 5.523030 7.594662 30 H 5.728522 7.242753 5.892922 5.159076 7.256879 31 H 7.961559 10.047053 8.487588 6.373511 8.535514 32 H 2.732944 5.194591 3.678642 2.085472 4.059374 33 H 3.465439 5.966532 4.359228 2.031810 4.371208 34 H 5.996432 6.704636 5.438828 4.941407 7.007722 35 H 3.221019 4.313698 2.861340 2.708005 4.635024 36 H 6.797437 8.216986 6.744433 5.640531 8.060866 37 H 5.118374 7.123460 5.547747 4.015120 6.420006 38 H 7.426197 8.148866 6.948758 6.198561 8.137584 39 H 9.121861 10.143343 8.907085 7.719531 9.585622 6 7 8 9 10 6 O 0.000000 7 O 2.504669 0.000000 8 O 7.395596 6.736848 0.000000 9 O 6.342426 6.608186 2.631371 0.000000 10 O 6.363087 5.612435 3.195002 3.544031 0.000000 11 O 3.364396 4.816088 6.623851 4.804990 5.002828 12 O 2.613932 2.611173 8.293150 7.594731 6.335091 13 O 8.850077 8.522845 4.357647 4.284868 3.015113 14 O 12.275298 11.229278 7.494317 8.540185 6.086293 15 N 8.700453 7.740405 3.590309 4.785273 2.357360 16 N 10.417282 9.655982 5.654880 6.340035 4.182575 17 C 5.532883 5.755051 4.589931 3.277228 2.413452 18 C 7.460968 6.565657 2.386019 3.616357 1.413566 19 C 5.619580 5.412314 3.126554 2.416140 1.431699 20 C 7.593653 7.065966 1.415503 2.466598 2.395418 21 C 6.711308 6.657224 2.429905 1.428658 2.383450 22 C 9.224406 8.562027 4.404383 4.979202 2.972436 23 C 11.170820 10.125257 6.307280 7.405631 4.918587 24 C 9.464354 8.180617 4.408077 6.014681 3.331382 25 C 10.632828 9.332829 5.673299 7.182031 4.477749 26 H 3.588723 3.974866 8.093776 7.116055 5.673573 27 H 0.974143 3.089400 6.857900 5.559354 5.983767 28 H 3.335051 0.972367 7.139039 7.242043 5.791365 29 H 6.983293 6.615505 0.977333 1.968836 3.609081 30 H 7.098489 7.528985 3.179992 0.969297 4.301453 31 H 10.918170 10.333112 6.354436 6.731302 4.855077 32 H 5.390032 6.060741 4.939769 3.045001 3.355489 33 H 6.563445 6.692357 4.968832 3.835359 2.599498 34 H 7.514843 6.308685 2.337732 4.179222 2.063405 35 H 4.730464 4.510584 3.125170 2.436610 2.073169 36 H 8.646211 8.161428 2.077596 3.070587 3.242064 37 H 7.408744 7.517481 3.312851 2.089372 2.916764 38 H 9.189255 7.694013 4.211176 6.128134 3.463653 39 H 11.303765 9.820057 6.421307 8.120911 5.338943 11 12 13 14 15 11 O 0.000000 12 O 4.069585 0.000000 13 O 6.578244 8.876049 0.000000 14 O 10.442968 11.573004 4.568991 0.000000 15 N 7.226774 8.552891 2.306319 4.060925 0.000000 16 N 8.401240 10.016930 2.283954 2.286657 2.334629 17 C 3.075954 5.714709 3.527463 7.469174 4.304924 18 C 6.239105 7.606004 2.797930 5.529433 1.471588 19 C 3.941303 6.049279 3.325199 7.182952 3.463207 20 C 6.235606 8.220220 2.945550 6.421461 2.563852 21 C 4.916355 7.475090 2.937094 7.156309 3.457350 22 C 7.260805 9.050768 1.223971 3.590674 1.398314 23 C 9.431897 10.589764 3.618250 1.218546 2.845483 24 C 8.294855 9.096119 3.548458 3.576071 1.383326 25 C 9.309738 10.069842 4.069592 2.395600 2.408412 26 H 3.170758 1.896013 7.773757 10.532535 7.822232 27 H 2.737215 3.293612 8.293285 11.963117 8.317989 28 H 5.450358 2.674320 8.744369 11.081302 7.794933 29 H 6.213164 8.157813 4.761655 8.289770 4.368543 30 H 5.347300 8.429014 4.437183 8.787249 5.251515 31 H 8.647723 10.514394 2.470555 2.482858 3.240568 32 H 2.587450 5.943432 4.129543 8.346469 5.181113 33 H 3.942157 6.512023 2.791964 6.671903 3.956518 34 H 6.776873 7.650891 3.842783 5.918028 2.051786 35 H 3.625164 5.434527 4.393489 8.100746 4.241080 36 H 7.096592 9.263919 2.735774 6.026938 2.635320 37 H 5.174637 8.061400 2.333791 6.832730 3.586967 38 H 8.411347 8.857107 4.384327 4.508043 2.081706 39 H 10.184396 10.625610 5.150979 2.703319 3.389423 16 17 18 19 20 16 N 0.000000 17 C 5.354768 0.000000 18 C 3.695094 3.562918 0.000000 19 C 5.079038 1.517326 2.351104 0.000000 20 C 4.413898 3.716084 1.545059 2.420125 0.000000 21 C 4.949749 2.529883 2.435880 1.538296 1.549628 22 C 1.378993 4.192819 2.475528 3.761888 3.103914 23 C 1.413570 6.441481 4.313655 6.038413 5.247617 24 C 2.675521 5.485987 2.469705 4.622384 3.684181 25 C 2.385779 6.428952 3.733464 5.760438 4.859566 26 H 8.937440 4.606080 7.063943 5.352952 7.704895 27 H 10.003168 4.961868 7.049753 5.067566 7.022928 28 H 9.666743 6.154205 6.733874 5.815814 7.420989 29 H 6.333136 4.510046 3.097710 3.135353 1.922123 30 H 6.565053 3.850314 4.248058 3.204428 2.929787 31 H 1.014103 5.633689 4.493738 5.576232 5.037660 32 H 6.161441 1.094540 4.362842 2.150605 4.169475 33 H 4.562018 1.091758 3.588290 2.144591 3.847354 34 H 4.385278 4.379581 1.094103 3.051424 2.143567 35 H 6.068192 2.163179 2.928334 1.098282 2.913760 36 H 4.066042 4.437425 2.202808 3.336947 1.096850 37 H 4.557951 2.591398 2.972426 2.183469 2.178622 38 H 3.757060 5.815674 2.581780 4.776092 3.825528 39 H 3.376165 7.385750 4.594610 6.678381 5.756282 21 22 23 24 25 21 C 0.000000 22 C 3.581394 0.000000 23 C 6.024279 2.517288 0.000000 24 C 4.752283 2.417513 2.429761 0.000000 25 C 5.862026 2.845702 1.455320 1.349228 0.000000 26 H 6.795507 8.054738 9.624968 8.488821 9.342778 27 H 6.032924 8.765096 10.846575 9.191676 10.379048 28 H 7.134357 8.665161 10.017679 8.088713 9.171709 29 H 2.311404 5.023938 7.107476 5.301742 6.562960 30 H 1.964724 5.258430 7.704758 6.523775 7.612558 31 H 5.371060 2.028951 2.071848 3.689560 3.306331 32 H 2.727316 4.978795 7.336581 6.431999 7.388659 33 H 2.817722 3.532597 5.725704 5.156608 5.924345 34 H 3.241537 3.336955 4.710444 2.459567 3.808713 35 H 2.155766 4.750335 6.929331 5.259692 6.486226 36 H 2.215600 2.895971 4.926739 3.718241 4.707586 37 H 1.090166 3.277200 5.789615 4.962284 5.894477 38 H 5.003860 3.358270 3.432059 1.084296 2.131064 39 H 6.837350 3.927069 2.187110 2.125655 1.081395 26 27 28 29 30 26 H 0.000000 27 H 3.831549 0.000000 28 H 4.075703 3.977998 0.000000 29 H 7.991619 6.364376 7.138417 0.000000 30 H 7.863615 6.260737 8.185857 2.501931 0.000000 31 H 9.295032 10.462885 10.375152 6.948216 6.847719 32 H 4.847935 4.680884 6.593230 4.649093 3.463837 33 H 5.220769 6.018486 7.002936 5.018696 4.250433 34 H 7.357341 7.196847 6.406005 3.181402 4.882775 35 H 5.047587 4.192040 5.011647 2.965743 3.367517 36 H 8.653079 8.041556 8.502923 2.573415 3.218182 37 H 7.155042 6.694742 7.978015 3.233999 2.181345 38 H 8.474145 8.982943 7.559423 5.143574 6.730424 39 H 9.996600 11.116148 9.573016 7.350474 8.582780 31 32 33 34 35 31 H 0.000000 32 H 6.344348 0.000000 33 H 4.716495 1.792193 0.000000 34 H 5.283107 5.180181 4.543795 0.000000 35 H 6.625355 2.538601 3.058722 3.300381 0.000000 36 H 4.607655 4.834282 4.352889 2.811917 3.953744 37 H 4.789822 2.684662 2.506004 3.946728 3.026589 38 H 4.770603 6.761485 5.675287 2.096908 5.203985 39 H 4.219304 8.373033 6.921287 4.469775 7.324604 36 37 38 39 36 H 0.000000 37 H 2.387862 0.000000 38 H 4.034013 5.425337 0.000000 39 H 5.623232 6.934428 2.488363 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.748876 -0.588663 -1.264761 2 15 0 -4.445759 -0.560153 1.060897 3 8 0 -2.999782 -0.306839 0.353785 4 8 0 -1.171980 -0.807096 -1.337114 5 8 0 -3.296341 -2.064878 -1.479869 6 8 0 -5.320761 0.694892 0.621809 7 8 0 -4.147842 -0.288552 2.604349 8 8 0 1.645542 2.990157 1.569028 9 8 0 0.283969 3.377848 -0.649063 10 8 0 1.009101 0.077637 0.420024 11 8 0 -3.308256 0.519743 -2.068601 12 8 0 -5.002173 -1.897155 0.733322 13 8 0 3.250146 0.424983 -1.566926 14 8 0 6.524392 -2.431352 -0.154007 15 7 0 3.347842 -0.045879 0.688700 16 7 0 4.855609 -1.011970 -0.809231 17 6 0 -0.274651 0.295502 -1.612034 18 6 0 2.131546 0.729773 0.979492 19 6 0 0.207151 0.981834 -0.347481 20 6 0 2.121679 2.197599 0.497210 21 6 0 1.092492 2.200051 -0.661287 22 6 0 3.776287 -0.171237 -0.636442 23 6 0 5.571275 -1.742990 0.166274 24 6 0 3.969575 -0.753148 1.702017 25 6 0 5.032362 -1.560861 1.505810 26 1 0 -3.986809 -2.311768 -0.813286 27 1 0 -4.832647 1.322134 0.058544 28 1 0 -3.991735 -1.119739 3.084200 29 1 0 1.002215 3.608017 1.169578 30 1 0 0.659526 4.015537 -1.275038 31 1 0 5.180158 -1.104477 -1.765535 32 1 0 -0.777044 1.021253 -2.259262 33 1 0 0.576656 -0.146490 -2.133433 34 1 0 2.052927 0.743521 2.070680 35 1 0 -0.645390 1.316448 0.258678 36 1 0 3.116968 2.528897 0.176710 37 1 0 1.604908 2.079483 -1.615937 38 1 0 3.539371 -0.601561 2.685706 39 1 0 5.501833 -2.088324 2.324831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3400738 0.0870784 0.0832938 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2824.9983692939 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45339537 A.U. after 11 cycles Convg = 0.8572D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004573062 RMS 0.000628190 Step number 52 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 2.39D-01 DXMaxT set to 7.17D-01 Eigenvalues --- 0.00106 0.00179 0.00283 0.00320 0.00363 Eigenvalues --- 0.00528 0.00621 0.01025 0.01150 0.01475 Eigenvalues --- 0.01741 0.02502 0.02600 0.02641 0.02682 Eigenvalues --- 0.02807 0.02833 0.02938 0.03207 0.03482 Eigenvalues --- 0.03803 0.04232 0.04298 0.04699 0.05224 Eigenvalues --- 0.05265 0.05552 0.05739 0.05909 0.06036 Eigenvalues --- 0.06451 0.06700 0.07537 0.07625 0.08100 Eigenvalues --- 0.08694 0.10637 0.12108 0.13588 0.14243 Eigenvalues --- 0.14535 0.14844 0.14974 0.15778 0.15905 Eigenvalues --- 0.15980 0.16007 0.16024 0.16064 0.16195 Eigenvalues --- 0.16377 0.16701 0.17367 0.18097 0.18531 Eigenvalues --- 0.19831 0.20049 0.20760 0.21671 0.21862 Eigenvalues --- 0.22461 0.22512 0.23189 0.23724 0.24055 Eigenvalues --- 0.24660 0.24952 0.25223 0.25578 0.27132 Eigenvalues --- 0.28275 0.28755 0.30956 0.33648 0.33819 Eigenvalues --- 0.34191 0.34307 0.34529 0.34829 0.36154 Eigenvalues --- 0.37506 0.38794 0.41773 0.43927 0.45390 Eigenvalues --- 0.48538 0.49237 0.49739 0.51102 0.51708 Eigenvalues --- 0.52177 0.52469 0.54565 0.57122 0.60996 Eigenvalues --- 0.61172 0.62856 0.65686 0.72433 0.77146 Eigenvalues --- 0.78138 0.79241 0.90177 0.93470 0.94407 Eigenvalues --- 0.95087 0.97108 0.99863 1.01795 1.03794 Eigenvalues --- 1.581321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.253 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.72691 0.11575 -0.12274 -0.49170 -0.48161 DIIS coeff's: 0.25340 Cosine: 0.741 > 0.620 Length: 0.801 GDIIS step was calculated using 6 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.08010589 RMS(Int)= 0.00864937 Iteration 2 RMS(Cart)= 0.00935592 RMS(Int)= 0.00031483 Iteration 3 RMS(Cart)= 0.00029456 RMS(Int)= 0.00005113 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00005113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14063 0.00221 -0.02010 -0.00179 -0.02189 3.11874 R2 3.01146 -0.00255 0.00646 -0.00232 0.00414 3.01560 R3 3.00294 -0.00119 0.00483 -0.00155 0.00328 3.00622 R4 2.79502 0.00017 0.00053 0.00124 0.00177 2.79679 R5 3.07917 -0.00242 0.00790 0.00082 0.00872 3.08789 R6 3.00791 0.00209 -0.00308 0.00259 -0.00049 3.00742 R7 3.01455 0.00245 -0.00627 0.00069 -0.00558 3.00898 R8 2.80577 0.00063 -0.00091 0.00215 0.00124 2.80700 R9 2.73619 -0.00014 -0.00176 0.00188 0.00012 2.73632 R10 1.87267 -0.00047 -0.00097 0.00166 0.00069 1.87337 R11 1.84086 0.00017 0.00146 0.00188 0.00334 1.84420 R12 1.83751 0.00013 -0.00026 0.00072 0.00045 1.83796 R13 2.67491 -0.00065 0.00037 -0.00110 -0.00073 2.67419 R14 1.84689 -0.00020 -0.00027 -0.00028 -0.00055 1.84634 R15 2.69977 -0.00013 0.00057 0.00064 0.00121 2.70098 R16 1.83171 -0.00003 -0.00033 -0.00005 -0.00038 1.83133 R17 2.67125 0.00010 0.00208 -0.00087 0.00120 2.67245 R18 2.70552 -0.00058 -0.00163 -0.00074 -0.00241 2.70311 R19 2.31297 0.00004 -0.00034 0.00026 -0.00008 2.31289 R20 2.30272 -0.00002 0.00023 -0.00011 0.00012 2.30284 R21 2.78090 -0.00008 -0.00205 0.00194 -0.00011 2.78079 R22 2.64243 0.00022 -0.00061 0.00020 -0.00042 2.64201 R23 2.61411 -0.00005 0.00042 -0.00064 -0.00022 2.61389 R24 2.60592 -0.00011 0.00065 0.00025 0.00089 2.60681 R25 2.67126 0.00047 -0.00140 0.00125 -0.00014 2.67112 R26 1.91638 0.00014 -0.00021 0.00051 0.00030 1.91667 R27 2.86733 0.00017 -0.00281 0.00034 -0.00247 2.86486 R28 2.06838 0.00000 0.00087 0.00084 0.00172 2.07010 R29 2.06312 -0.00016 0.00141 -0.00048 0.00093 2.06405 R30 2.91974 -0.00004 0.00095 0.00033 0.00132 2.92106 R31 2.06756 0.00005 0.00005 0.00011 0.00017 2.06772 R32 2.90696 0.00015 -0.00132 0.00083 -0.00052 2.90644 R33 2.07545 0.00010 -0.00040 -0.00067 -0.00107 2.07439 R34 2.92837 -0.00027 -0.00063 0.00028 -0.00030 2.92807 R35 2.07275 0.00007 -0.00063 -0.00042 -0.00105 2.07169 R36 2.06012 0.00021 -0.00080 -0.00029 -0.00109 2.05902 R37 2.75016 -0.00006 0.00031 0.00075 0.00106 2.75122 R38 2.54967 0.00009 -0.00020 0.00023 0.00004 2.54971 R39 2.04902 0.00016 -0.00025 0.00073 0.00048 2.04950 R40 2.04354 0.00015 -0.00019 0.00053 0.00034 2.04388 A1 1.78938 0.00149 -0.00527 0.00335 -0.00194 1.78744 A2 1.81043 -0.00114 0.01265 0.00105 0.01372 1.82416 A3 1.92315 -0.00087 0.00254 -0.00710 -0.00450 1.91865 A4 1.77974 -0.00034 0.00104 -0.00046 0.00053 1.78027 A5 2.04012 0.00022 0.00118 0.00331 0.00449 2.04460 A6 2.08553 0.00068 -0.01046 0.00045 -0.01001 2.07553 A7 1.81887 -0.00011 -0.00718 -0.00221 -0.00937 1.80950 A8 1.80049 0.00135 0.00053 0.00380 0.00430 1.80479 A9 1.95715 -0.00164 -0.00445 -0.00578 -0.01017 1.94697 A10 1.80835 -0.00048 -0.00320 -0.00435 -0.00759 1.80076 A11 2.02991 0.00090 0.01204 0.00951 0.02155 2.05145 A12 2.02280 0.00008 0.00052 -0.00147 -0.00098 2.02182 A13 2.12968 -0.00457 0.01140 -0.00159 0.00981 2.13949 A14 2.11470 -0.00126 -0.00026 0.00750 0.00724 2.12194 A15 1.96106 -0.00039 -0.00690 -0.00335 -0.01025 1.95081 A16 1.97333 -0.00016 -0.00342 -0.00626 -0.00968 1.96365 A17 1.94112 -0.00006 0.00064 -0.00254 -0.00190 1.93922 A18 1.83994 -0.00032 0.00127 -0.00090 0.00037 1.84031 A19 1.89396 -0.00011 -0.00019 0.00058 0.00039 1.89435 A20 1.94506 0.00007 -0.00342 -0.00010 -0.00393 1.94113 A21 2.08032 -0.00016 -0.00142 -0.00022 -0.00163 2.07869 A22 2.09003 0.00010 0.00045 0.00036 0.00082 2.09085 A23 2.10673 0.00006 0.00055 0.00054 0.00106 2.10778 A24 2.24603 0.00006 -0.00015 0.00054 0.00035 2.24638 A25 2.00894 -0.00001 -0.00039 -0.00005 -0.00043 2.00851 A26 2.02814 -0.00005 0.00059 -0.00048 0.00012 2.02826 A27 1.96383 -0.00117 0.00475 0.00416 0.00893 1.97276 A28 1.91001 0.00042 -0.00180 -0.00183 -0.00360 1.90641 A29 1.83965 0.00036 0.00508 -0.00469 0.00041 1.84007 A30 1.91627 0.00018 -0.00116 0.00022 -0.00093 1.91534 A31 1.91085 0.00032 -0.00506 0.00102 -0.00409 1.90677 A32 1.92191 -0.00010 -0.00174 0.00096 -0.00080 1.92111 A33 1.91232 0.00023 -0.00540 0.00023 -0.00511 1.90721 A34 1.88564 -0.00013 0.00001 0.00111 0.00096 1.88660 A35 1.92140 -0.00005 0.00426 0.00078 0.00509 1.92650 A36 2.03123 -0.00021 0.00085 -0.00096 -0.00003 2.03120 A37 1.83702 0.00009 0.00163 -0.00109 0.00052 1.83754 A38 1.87435 0.00008 -0.00084 -0.00005 -0.00089 1.87346 A39 1.91661 -0.00035 -0.00029 0.00081 0.00051 1.91713 A40 1.86202 0.00006 -0.00168 0.00075 -0.00117 1.86085 A41 1.90853 0.00017 0.00337 -0.00042 0.00299 1.91152 A42 1.95083 0.00038 -0.00586 -0.00360 -0.00935 1.94148 A43 1.92975 -0.00013 0.00666 0.00056 0.00714 1.93689 A44 1.89449 -0.00013 -0.00229 0.00195 -0.00029 1.89420 A45 1.87310 0.00003 -0.00121 0.00193 0.00071 1.87381 A46 1.91962 -0.00014 -0.00022 -0.00046 -0.00067 1.91895 A47 1.93624 0.00014 0.00078 0.00036 0.00112 1.93736 A48 1.81224 0.00007 -0.00082 -0.00104 -0.00194 1.81029 A49 1.95235 -0.00008 -0.00015 -0.00121 -0.00129 1.95105 A50 1.96463 -0.00003 0.00139 0.00040 0.00183 1.96645 A51 1.90224 -0.00001 -0.00329 -0.00115 -0.00433 1.89791 A52 1.95064 -0.00000 0.00013 0.00020 0.00034 1.95097 A53 1.94408 0.00004 0.00125 0.00009 0.00131 1.94539 A54 1.80131 -0.00010 -0.00241 0.00031 -0.00230 1.79901 A55 1.94075 -0.00005 0.00512 -0.00027 0.00486 1.94562 A56 1.92018 0.00012 -0.00098 0.00081 -0.00009 1.92009 A57 2.14725 -0.00013 0.00063 -0.00010 0.00054 2.14780 A58 2.13907 0.00023 -0.00044 0.00072 0.00029 2.13936 A59 1.99678 -0.00010 -0.00023 -0.00061 -0.00088 1.99590 A60 2.10221 -0.00003 0.00036 -0.00008 0.00029 2.10250 A61 2.21713 0.00011 -0.00084 0.00070 -0.00013 2.21700 A62 1.96384 -0.00008 0.00048 -0.00062 -0.00016 1.96368 A63 2.15746 0.00002 -0.00069 0.00029 -0.00041 2.15704 A64 1.99847 -0.00001 -0.00014 -0.00007 -0.00020 1.99827 A65 2.12721 -0.00001 0.00083 -0.00021 0.00063 2.12784 A66 2.09493 0.00003 0.00001 -0.00005 -0.00006 2.09487 A67 2.06612 0.00001 -0.00024 -0.00009 -0.00033 2.06578 A68 2.12213 -0.00005 0.00026 0.00014 0.00040 2.12253 D1 -2.73909 0.00054 -0.01306 -0.00988 -0.02298 -2.76207 D2 -0.89178 0.00030 -0.00989 -0.00900 -0.01889 -0.91067 D3 1.36031 -0.00016 -0.01273 -0.01209 -0.02477 1.33555 D4 -1.61526 -0.00095 0.07595 0.04167 0.11761 -1.49765 D5 2.79701 -0.00007 0.06368 0.03971 0.10340 2.90040 D6 0.48959 -0.00084 0.07601 0.03704 0.11307 0.60266 D7 0.45159 -0.00034 -0.03262 -0.04212 -0.07482 0.37677 D8 2.30618 0.00081 -0.03431 -0.03837 -0.07268 2.23350 D9 -1.69719 0.00131 -0.03981 -0.03388 -0.07362 -1.77081 D10 -1.34732 0.00064 -0.03658 0.02254 -0.01406 -1.36138 D11 3.05143 0.00074 -0.03091 0.02667 -0.00424 3.04719 D12 0.86269 0.00068 -0.02934 0.02927 -0.00005 0.86264 D13 -0.00807 0.00044 0.13894 0.11588 0.25473 0.24667 D14 1.87055 0.00171 0.13597 0.11778 0.25375 2.12431 D15 -2.17183 0.00206 0.14238 0.11893 0.26139 -1.91045 D16 -1.70580 0.00032 -0.04075 -0.03681 -0.07756 -1.78336 D17 2.68501 0.00015 -0.03211 -0.03427 -0.06639 2.61862 D18 0.43983 -0.00071 -0.04563 -0.04218 -0.08781 0.35202 D19 1.59126 0.00008 0.01536 -0.03884 -0.02353 1.56773 D20 -0.54409 0.00034 0.01482 -0.04064 -0.02584 -0.56992 D21 -2.61046 0.00005 0.01489 -0.03826 -0.02331 -2.63377 D22 -2.35999 -0.00004 -0.00736 0.01007 0.00277 -2.35722 D23 -0.39947 -0.00001 -0.00905 0.00964 0.00054 -0.39893 D24 1.78558 -0.00005 -0.00686 0.01008 0.00321 1.78879 D25 -2.60890 -0.00007 0.01230 -0.00037 0.01186 -2.59704 D26 1.69462 0.00006 0.01707 -0.00018 0.01698 1.71160 D27 -0.46118 -0.00012 0.01733 -0.00144 0.01588 -0.44530 D28 -2.27450 0.00014 -0.02314 0.00553 -0.01758 -2.29208 D29 -0.04548 -0.00005 -0.02578 0.00526 -0.02044 -0.06592 D30 1.99638 -0.00006 -0.02444 0.00627 -0.01814 1.97824 D31 2.43628 0.00038 0.02200 -0.00862 0.01334 2.44962 D32 0.31907 0.00008 0.03028 -0.00519 0.02501 0.34408 D33 -1.72657 0.00011 0.03214 -0.00768 0.02445 -1.70212 D34 1.14934 -0.00007 0.00650 0.00299 0.00944 1.15878 D35 -0.99564 0.00007 0.01030 0.00202 0.01236 -0.98328 D36 -3.06835 0.00004 0.00970 0.00342 0.01313 -3.05522 D37 -1.87462 -0.00012 0.01072 -0.00361 0.00706 -1.86756 D38 2.26359 0.00002 0.01451 -0.00458 0.00998 2.27356 D39 0.19088 -0.00002 0.01392 -0.00318 0.01075 0.20163 D40 0.10747 -0.00018 -0.00357 -0.00631 -0.00988 0.09758 D41 -3.04776 -0.00012 -0.00712 -0.00604 -0.01316 -3.06092 D42 3.13027 -0.00012 -0.00784 0.00034 -0.00750 3.12277 D43 -0.02496 -0.00007 -0.01139 0.00061 -0.01078 -0.03573 D44 3.06003 0.00005 -0.00033 0.00465 0.00432 3.06436 D45 -0.09157 0.00009 0.00005 0.00656 0.00661 -0.08497 D46 0.03789 0.00001 0.00408 -0.00200 0.00209 0.03998 D47 -3.11372 0.00005 0.00446 -0.00009 0.00437 -3.10935 D48 3.12298 0.00016 0.00792 0.00220 0.01012 3.13310 D49 -0.00505 0.00011 0.01145 0.00193 0.01338 0.00833 D50 -0.00487 0.00007 0.00375 0.00082 0.00456 -0.00031 D51 -3.13291 0.00002 0.00727 0.00055 0.00782 -3.12508 D52 -3.12145 -0.00013 -0.00687 -0.00149 -0.00837 -3.12982 D53 0.02193 -0.00008 -0.00331 -0.00286 -0.00617 0.01576 D54 0.00628 -0.00003 -0.00266 -0.00010 -0.00276 0.00351 D55 -3.13353 0.00001 0.00090 -0.00146 -0.00056 -3.13409 D56 1.13685 0.00000 0.02329 -0.01948 0.00390 1.14075 D57 -3.08334 0.00009 0.01731 -0.02026 -0.00300 -3.08635 D58 -0.97072 0.00009 0.01506 -0.01984 -0.00481 -0.97553 D59 -3.01452 -0.00013 0.02349 -0.01882 0.00475 -3.00977 D60 -0.95153 -0.00004 0.01752 -0.01960 -0.00215 -0.95368 D61 1.16109 -0.00004 0.01527 -0.01918 -0.00396 1.15713 D62 -0.90263 0.00006 0.01735 -0.01685 0.00061 -0.90202 D63 1.16036 0.00015 0.01137 -0.01763 -0.00629 1.15407 D64 -3.01020 0.00016 0.00912 -0.01721 -0.00810 -3.01830 D65 1.79149 -0.00015 0.00958 -0.00327 0.00629 1.79778 D66 -0.24106 -0.00003 0.01074 -0.00310 0.00766 -0.23339 D67 -2.36411 0.00000 0.00965 -0.00228 0.00736 -2.35675 D68 -2.33288 -0.00010 0.00302 -0.00276 0.00026 -2.33262 D69 1.91776 0.00001 0.00418 -0.00258 0.00163 1.91939 D70 -0.20529 0.00005 0.00310 -0.00177 0.00133 -0.20396 D71 -0.28058 -0.00006 0.00501 -0.00477 0.00025 -0.28033 D72 -2.31313 0.00005 0.00616 -0.00459 0.00162 -2.31151 D73 1.84700 0.00009 0.00508 -0.00378 0.00132 1.84833 D74 -2.52629 -0.00002 -0.01936 0.00292 -0.01643 -2.54272 D75 -0.45080 -0.00008 -0.02199 0.00278 -0.01921 -0.47001 D76 1.60719 -0.00003 -0.02208 0.00377 -0.01832 1.58886 D77 1.66159 0.00014 -0.01450 0.00353 -0.01098 1.65061 D78 -2.54611 0.00008 -0.01714 0.00339 -0.01376 -2.55987 D79 -0.48812 0.00014 -0.01722 0.00438 -0.01287 -0.50099 D80 -0.47137 0.00014 -0.01749 0.00383 -0.01370 -0.48507 D81 1.60411 0.00008 -0.02013 0.00369 -0.01648 1.58763 D82 -2.62108 0.00014 -0.02021 0.00468 -0.01559 -2.63668 D83 0.45194 -0.00005 0.00323 -0.00271 0.00051 0.45245 D84 -1.58966 0.00002 0.00841 -0.00164 0.00674 -1.58292 D85 2.62118 0.00008 0.00423 -0.00187 0.00238 2.62357 D86 2.45158 -0.00004 0.00133 -0.00122 0.00005 2.45162 D87 0.40998 0.00003 0.00650 -0.00014 0.00627 0.41625 D88 -1.66236 0.00009 0.00232 -0.00037 0.00192 -1.66045 D89 -1.71677 -0.00011 0.00138 -0.00312 -0.00177 -1.71854 D90 2.52482 -0.00004 0.00655 -0.00205 0.00446 2.52928 D91 0.45248 0.00003 0.00238 -0.00228 0.00010 0.45258 D92 3.13400 0.00007 -0.00132 -0.00019 -0.00151 3.13248 D93 -0.01130 0.00003 0.00323 -0.00074 0.00248 -0.00882 D94 -0.00952 0.00001 -0.00518 0.00128 -0.00389 -0.01341 D95 3.12836 -0.00002 -0.00063 0.00073 0.00011 3.12847 D96 -0.01874 0.00002 0.00484 0.00094 0.00579 -0.01295 D97 3.12668 0.00006 0.00015 0.00151 0.00166 3.12834 D98 3.13358 -0.00002 0.00445 -0.00110 0.00335 3.13693 D99 -0.00418 0.00001 -0.00025 -0.00053 -0.00078 -0.00496 Item Value Threshold Converged? Maximum Force 0.004573 0.002500 NO RMS Force 0.000628 0.001667 YES Maximum Displacement 0.377982 0.010000 NO RMS Displacement 0.081796 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.880689 0.000000 3 O 1.650365 1.634038 0.000000 4 O 1.595786 4.070263 2.530307 0.000000 5 O 1.590821 3.201019 2.563315 2.476497 0.000000 6 O 3.440301 1.591460 2.536254 4.819061 4.059999 7 O 4.121304 1.592282 2.532192 4.960791 4.555624 8 O 6.325148 6.886640 5.706238 5.551484 7.648495 9 O 5.024921 6.216055 4.900263 4.474097 6.557543 10 O 4.172130 5.453079 3.975100 2.947214 5.128132 11 O 1.480000 3.485524 2.565022 2.625296 2.645404 12 O 3.280084 1.485401 2.580670 4.497806 2.828794 13 O 6.121024 8.137827 6.531828 4.622672 7.039097 14 O 9.546503 11.187155 9.769618 7.986513 9.926798 15 N 6.430303 7.740900 6.311505 5.027779 7.244158 16 N 7.662994 9.475065 7.956243 6.090213 8.272745 17 C 2.657679 4.966066 3.341639 1.447996 3.857377 18 C 5.528895 6.593116 5.200030 4.328566 6.537357 19 C 3.472587 4.989532 3.431463 2.472377 4.759083 20 C 5.879900 7.000640 5.599857 4.826286 7.143203 21 C 4.786526 6.288090 4.794199 3.822771 6.166890 22 C 6.591433 8.352964 6.810948 5.064415 7.381062 23 C 8.542566 10.102091 8.680308 7.000946 9.023735 24 C 7.341188 8.366122 7.070718 5.983896 7.983450 25 C 8.318704 9.490012 8.184792 6.882031 8.818790 26 H 2.164124 2.640380 2.508421 3.209054 0.991342 27 H 3.034547 2.162013 2.467114 4.401849 3.927032 28 H 4.580820 2.144015 3.057350 5.300951 4.752119 29 H 6.118564 6.661660 5.523433 5.518611 7.549276 30 H 5.715513 7.067743 5.750693 5.138908 7.251508 31 H 8.008123 10.041842 8.481010 6.417927 8.591271 32 H 2.746493 5.116357 3.587279 2.083630 4.109205 33 H 3.476336 5.929384 4.307376 2.032532 4.408151 34 H 5.986477 6.579160 5.366994 4.951214 6.939754 35 H 3.229443 4.177254 2.754114 2.724437 4.606944 36 H 6.799407 8.076278 6.643262 5.646316 8.043302 37 H 5.126201 7.010692 5.447280 4.011930 6.435427 38 H 7.405759 8.049445 6.895862 6.199342 8.049834 39 H 9.116961 10.092204 8.884564 7.731404 9.525733 6 7 8 9 10 6 O 0.000000 7 O 2.494661 0.000000 8 O 7.237295 6.460720 0.000000 9 O 6.172593 6.349213 2.631054 0.000000 10 O 6.304023 5.498089 3.200518 3.544868 0.000000 11 O 3.347586 4.804081 6.706459 4.892117 5.065653 12 O 2.631572 2.608388 8.109844 7.454041 6.244713 13 O 8.785574 8.409343 4.347454 4.278322 3.013185 14 O 12.257091 11.189710 7.489555 8.537246 6.085164 15 N 8.630747 7.613440 3.590861 4.785708 2.353565 16 N 10.383314 9.587300 5.645836 6.335203 4.183924 17 C 5.462735 5.654530 4.579150 3.258550 2.411773 18 C 7.369591 6.398177 2.386919 3.616127 1.414200 19 C 5.522701 5.246699 3.118914 2.412692 1.430423 20 C 7.462703 6.841032 1.415118 2.467265 2.397327 21 C 6.581258 6.446706 2.428894 1.429299 2.381186 22 C 9.167869 8.458971 4.397225 4.975005 2.970485 23 C 11.140731 10.066042 6.303486 7.403237 4.916980 24 C 9.402311 8.068704 4.414000 6.016692 3.324808 25 C 10.587868 9.252164 5.676873 7.182905 4.471837 26 H 3.665916 3.980237 7.961958 7.050698 5.558997 27 H 0.975908 3.178933 6.902371 5.532788 6.015975 28 H 3.312857 0.972606 6.892093 7.027713 5.722474 29 H 6.804047 6.315825 0.977044 1.968262 3.613237 30 H 6.915954 7.265561 3.190882 0.969096 4.300491 31 H 10.894606 10.278919 6.341157 6.723945 4.858950 32 H 5.294150 5.933140 4.921383 3.017609 3.353857 33 H 6.507367 6.616633 4.957776 3.810451 2.594354 34 H 7.418734 6.125727 2.338179 4.178019 2.067601 35 H 4.624807 4.310114 3.104552 2.434558 2.073771 36 H 8.512961 7.936938 2.077614 3.072806 3.240486 37 H 7.290868 7.331751 3.311907 2.090395 2.908763 38 H 9.114910 7.561364 4.223618 6.132115 3.454315 39 H 11.262244 9.747752 6.428455 8.123370 5.332188 11 12 13 14 15 11 O 0.000000 12 O 4.045928 0.000000 13 O 6.652227 8.849155 0.000000 14 O 10.499663 11.570950 4.569852 0.000000 15 N 7.290717 8.466286 2.306422 4.060662 0.000000 16 N 8.469456 10.008442 2.284520 2.286830 2.334176 17 C 3.123495 5.679398 3.552519 7.494495 4.315024 18 C 6.308446 7.485027 2.795789 5.529596 1.471530 19 C 4.018469 5.948394 3.336483 7.190345 3.463937 20 C 6.317373 8.083120 2.935677 6.416860 2.564383 21 C 4.999620 7.363001 2.931693 7.153611 3.456801 22 C 7.329344 9.011653 1.223927 3.591434 1.398093 23 C 9.490252 10.566223 3.618820 1.218608 2.845134 24 C 8.347416 8.995657 3.548820 3.576520 1.383209 25 C 9.359574 9.998719 4.070149 2.396089 2.408059 26 H 3.186085 1.932432 7.747464 10.473985 7.712035 27 H 2.607100 3.220421 8.274945 11.985114 8.346642 28 H 5.458543 2.653581 8.694150 11.107684 7.716998 29 H 6.297383 7.967532 4.751325 8.284780 4.368601 30 H 5.420111 8.291890 4.427795 8.785692 5.256568 31 H 8.720823 10.537255 2.470948 2.483281 3.240175 32 H 2.645683 5.909354 4.155500 8.373526 5.190325 33 H 3.973136 6.507598 2.818089 6.703348 3.970072 34 H 6.843147 7.498036 3.840525 5.919612 2.052192 35 H 3.724723 5.302991 4.400011 8.101131 4.232601 36 H 7.178717 9.136459 2.719169 6.016839 2.634303 37 H 5.252124 7.981601 2.326104 6.827931 3.585103 38 H 8.456463 8.716467 4.384356 4.509067 2.081675 39 H 10.227806 10.543935 5.151705 2.703545 3.389473 16 17 18 19 20 16 N 0.000000 17 C 5.384050 0.000000 18 C 3.694635 3.564095 0.000000 19 C 5.089983 1.516020 2.347418 0.000000 20 C 4.405510 3.712298 1.545758 2.417573 0.000000 21 C 4.945970 2.520547 2.434447 1.538022 1.549468 22 C 1.379466 4.214602 2.474101 3.769683 3.096839 23 C 1.413494 6.463738 4.313748 6.044399 5.243738 24 C 2.675810 5.491047 2.470139 4.618376 3.688509 25 C 2.386059 6.439272 3.733729 5.759107 4.861639 26 H 8.896369 4.583418 6.938401 5.270050 7.600583 27 H 10.013262 4.892579 7.086601 5.061685 7.041814 28 H 9.663356 6.110694 6.607750 5.698399 7.238424 29 H 6.324233 4.493943 3.097619 3.126549 1.921839 30 H 6.559460 3.824405 4.252561 3.199195 2.938147 31 H 1.014261 5.670872 4.493129 5.591594 5.025775 32 H 6.191105 1.095448 4.361359 2.149463 4.161532 33 H 4.596767 1.092249 3.590749 2.140831 3.840982 34 H 4.385373 4.377091 1.094192 3.043665 2.143568 35 H 6.072756 2.166739 2.915050 1.097718 2.901755 36 H 4.049317 4.436690 2.202083 3.336213 1.096294 37 H 4.551897 2.586928 2.969522 2.186266 2.177987 38 H 3.757570 5.811258 2.582188 4.765757 3.834335 39 H 3.376466 7.392812 4.595514 6.674889 5.760869 21 22 23 24 25 21 C 0.000000 22 C 3.577547 0.000000 23 C 6.021791 2.517857 0.000000 24 C 4.752286 2.417945 2.430231 0.000000 25 C 5.861219 2.846290 1.455881 1.349248 0.000000 26 H 6.726598 7.996807 9.551357 8.346560 9.217261 27 H 6.015872 8.769551 10.871194 9.236148 10.419248 28 H 6.973264 8.622500 10.020151 8.019981 9.141171 29 H 2.310302 5.016792 7.103443 5.306345 6.565632 30 H 1.965405 5.254652 7.704528 6.532638 7.619312 31 H 5.366009 2.029229 2.071981 3.690008 3.306883 32 H 2.715996 5.000426 7.359699 6.436802 7.399541 33 H 2.800458 3.557937 5.753941 5.167271 5.940949 34 H 3.239386 3.335969 4.711936 2.462032 3.811075 35 H 2.154893 4.751399 6.927729 5.245181 6.475281 36 H 2.216326 2.882893 4.917933 3.723516 4.709300 37 H 1.089588 3.271489 5.785086 4.960911 5.892063 38 H 5.004744 3.358536 3.433038 1.084550 2.131664 39 H 6.837450 3.927831 2.187550 2.126059 1.081576 26 27 28 29 30 26 H 0.000000 27 H 3.770096 0.000000 28 H 4.076310 4.041958 0.000000 29 H 7.871295 6.395511 6.869519 0.000000 30 H 7.808289 6.205816 7.969062 2.513263 0.000000 31 H 9.291131 10.461945 10.391870 6.935073 6.836479 32 H 4.864369 4.570063 6.521825 4.624034 3.426886 33 H 5.216476 5.943197 6.991827 5.001201 4.216372 34 H 7.199808 7.260132 6.251520 3.180556 4.888419 35 H 4.953206 4.224229 4.850707 2.946281 3.364351 36 H 8.560289 8.050231 8.323655 2.574634 3.230438 37 H 7.115867 6.651696 7.847637 3.233470 2.180289 38 H 8.293273 9.041466 7.457013 5.153556 6.743646 39 H 9.850940 11.166020 9.546440 7.356451 8.592476 31 32 33 34 35 31 H 0.000000 32 H 6.382702 0.000000 33 H 4.759189 1.792838 0.000000 34 H 5.282756 5.173332 4.545194 0.000000 35 H 6.635841 2.541223 3.059482 3.279437 0.000000 36 H 4.584696 4.830741 4.348860 2.811177 3.943744 37 H 4.782097 2.683294 2.488166 3.943711 3.030412 38 H 4.771265 6.756584 5.677296 2.100296 5.181232 39 H 4.219854 8.380878 6.935291 4.473309 7.310755 36 37 38 39 36 H 0.000000 37 H 2.388974 0.000000 38 H 4.046511 5.425055 0.000000 39 H 5.628824 6.932870 2.489561 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.757690 -0.762332 -1.235133 2 15 0 -4.387014 -0.420862 1.115839 3 8 0 -2.965020 -0.267499 0.325591 4 8 0 -1.175595 -0.948829 -1.328557 5 8 0 -3.269621 -2.268483 -1.247262 6 8 0 -5.264969 0.778380 0.546840 7 8 0 -4.040053 0.053617 2.595653 8 8 0 1.555198 3.049322 1.387421 9 8 0 0.199885 3.282240 -0.855640 10 8 0 0.996035 0.060182 0.389579 11 8 0 -3.378580 0.212069 -2.160032 12 8 0 -4.936586 -1.794980 0.988604 13 8 0 3.247217 0.370233 -1.589139 14 8 0 6.579176 -2.327438 -0.006683 15 7 0 3.330128 0.007384 0.687052 16 7 0 4.886595 -0.978919 -0.745775 17 6 0 -0.298655 0.159741 -1.642788 18 6 0 2.094833 0.770351 0.926482 19 6 0 0.172101 0.910693 -0.412839 20 6 0 2.056886 2.209867 0.364590 21 6 0 1.035441 2.124075 -0.797366 22 6 0 3.778393 -0.166256 -0.625796 23 6 0 5.604182 -1.650771 0.269926 24 6 0 3.953001 -0.639908 1.738865 25 6 0 5.037189 -1.429580 1.592494 26 1 0 -3.882838 -2.454541 -0.490885 27 1 0 -4.880380 1.173740 -0.258255 28 1 0 -3.933993 -0.707560 3.191742 29 1 0 0.900251 3.628256 0.950964 30 1 0 0.555854 3.885607 -1.525253 31 1 0 5.230224 -1.100354 -1.692293 32 1 0 -0.815389 0.847510 -2.320995 33 1 0 0.563317 -0.284956 -2.145042 34 1 0 2.006811 0.842603 2.014732 35 1 0 -0.680146 1.263501 0.182297 36 1 0 3.047127 2.543436 0.032908 37 1 0 1.556217 1.960334 -1.740331 38 1 0 3.503162 -0.457599 2.708740 39 1 0 5.506370 -1.911114 2.439726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3435995 0.0876577 0.0841774 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2830.3798274672 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45379133 A.U. after 13 cycles Convg = 0.4055D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008635553 RMS 0.001086569 Step number 53 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 5.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00173 0.00278 0.00327 0.00349 Eigenvalues --- 0.00525 0.00593 0.01088 0.01172 0.01474 Eigenvalues --- 0.01738 0.02502 0.02600 0.02641 0.02682 Eigenvalues --- 0.02807 0.02833 0.02934 0.03211 0.03492 Eigenvalues --- 0.03803 0.04248 0.04335 0.04715 0.05219 Eigenvalues --- 0.05281 0.05549 0.05750 0.05922 0.06037 Eigenvalues --- 0.06458 0.06699 0.07524 0.07606 0.08094 Eigenvalues --- 0.08695 0.10651 0.12147 0.13626 0.14260 Eigenvalues --- 0.14494 0.14862 0.14961 0.15785 0.15914 Eigenvalues --- 0.15990 0.16008 0.16061 0.16096 0.16362 Eigenvalues --- 0.16486 0.16711 0.17478 0.18108 0.18630 Eigenvalues --- 0.19823 0.20217 0.20819 0.21613 0.21836 Eigenvalues --- 0.22454 0.22535 0.23008 0.23727 0.24045 Eigenvalues --- 0.24674 0.24954 0.25210 0.25606 0.27134 Eigenvalues --- 0.28277 0.28765 0.30958 0.33648 0.33820 Eigenvalues --- 0.34192 0.34308 0.34546 0.34839 0.36174 Eigenvalues --- 0.37494 0.38794 0.41756 0.43954 0.45380 Eigenvalues --- 0.48538 0.49237 0.49744 0.51102 0.51705 Eigenvalues --- 0.52171 0.52498 0.54570 0.57123 0.60995 Eigenvalues --- 0.61170 0.62889 0.65686 0.72374 0.77193 Eigenvalues --- 0.78117 0.79422 0.90343 0.93471 0.94402 Eigenvalues --- 0.95128 0.98091 0.99991 1.02008 1.06024 Eigenvalues --- 1.615781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.84615 0.79862 -0.33868 -0.30608 Cosine: 0.925 > 0.710 Length: 0.869 GDIIS step was calculated using 4 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.07616144 RMS(Int)= 0.00320858 Iteration 2 RMS(Cart)= 0.00412344 RMS(Int)= 0.00002704 Iteration 3 RMS(Cart)= 0.00001487 RMS(Int)= 0.00002426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11874 0.00479 -0.00385 -0.00607 -0.00992 3.10882 R2 3.01560 -0.00423 0.00098 -0.00078 0.00020 3.01580 R3 3.00622 -0.00146 0.00150 0.00159 0.00308 3.00930 R4 2.79679 0.00073 -0.00030 0.00223 0.00193 2.79872 R5 3.08789 -0.00446 0.00077 0.00544 0.00621 3.09409 R6 3.00742 0.00195 0.00003 0.00085 0.00087 3.00830 R7 3.00898 0.00308 0.00017 -0.00198 -0.00181 3.00717 R8 2.80700 0.00006 -0.00039 0.00104 0.00065 2.80765 R9 2.73632 -0.00043 -0.00017 0.00046 0.00030 2.73661 R10 1.87337 -0.00185 -0.00057 0.00042 -0.00014 1.87322 R11 1.84420 0.00057 0.00022 0.00300 0.00322 1.84742 R12 1.83796 -0.00022 0.00007 0.00035 0.00042 1.83838 R13 2.67419 -0.00035 -0.00063 0.00003 -0.00060 2.67358 R14 1.84634 0.00002 -0.00032 -0.00016 -0.00048 1.84587 R15 2.70098 -0.00033 0.00020 0.00055 0.00075 2.70174 R16 1.83133 0.00012 -0.00015 -0.00019 -0.00034 1.83098 R17 2.67245 0.00009 0.00081 -0.00012 0.00070 2.67315 R18 2.70311 -0.00013 -0.00125 -0.00001 -0.00127 2.70183 R19 2.31289 -0.00011 -0.00007 0.00010 0.00003 2.31292 R20 2.30284 -0.00016 0.00005 -0.00004 0.00000 2.30284 R21 2.78079 0.00002 -0.00050 0.00108 0.00058 2.78137 R22 2.64201 0.00052 0.00005 -0.00018 -0.00013 2.64188 R23 2.61389 0.00001 -0.00005 0.00008 0.00003 2.61392 R24 2.60681 -0.00040 0.00017 0.00030 0.00046 2.60727 R25 2.67112 0.00040 -0.00008 0.00067 0.00059 2.67171 R26 1.91667 0.00001 0.00004 0.00038 0.00042 1.91709 R27 2.86486 0.00087 -0.00067 -0.00031 -0.00098 2.86388 R28 2.07010 -0.00032 0.00043 0.00032 0.00075 2.07084 R29 2.06405 -0.00045 0.00050 -0.00045 0.00005 2.06410 R30 2.92106 0.00007 0.00033 -0.00025 0.00010 2.92116 R31 2.06772 0.00007 0.00008 0.00000 0.00008 2.06780 R32 2.90644 0.00053 -0.00016 0.00047 0.00029 2.90673 R33 2.07439 0.00012 -0.00004 -0.00068 -0.00072 2.07367 R34 2.92807 -0.00013 -0.00063 0.00039 -0.00022 2.92785 R35 2.07169 0.00035 -0.00028 -0.00017 -0.00045 2.07124 R36 2.05902 0.00051 -0.00028 -0.00012 -0.00040 2.05862 R37 2.75122 -0.00039 0.00010 0.00052 0.00063 2.75185 R38 2.54971 0.00006 0.00002 0.00012 0.00014 2.54985 R39 2.04950 -0.00002 0.00009 0.00048 0.00057 2.05007 R40 2.04388 0.00002 0.00007 0.00043 0.00050 2.04438 A1 1.78744 0.00327 -0.00462 0.00676 0.00215 1.78959 A2 1.82416 -0.00270 0.00304 0.00475 0.00780 1.83196 A3 1.91865 -0.00090 0.00059 -0.00603 -0.00542 1.91323 A4 1.78027 0.00015 -0.00059 -0.00135 -0.00193 1.77835 A5 2.04460 -0.00013 0.00237 0.00260 0.00496 2.04957 A6 2.07553 0.00050 -0.00128 -0.00458 -0.00585 2.06967 A7 1.80950 -0.00013 0.00038 -0.00371 -0.00333 1.80618 A8 1.80479 0.00194 0.00061 0.00148 0.00207 1.80686 A9 1.94697 -0.00204 -0.00225 -0.00579 -0.00803 1.93895 A10 1.80076 -0.00103 -0.00254 -0.00624 -0.00877 1.79199 A11 2.05145 0.00144 0.00240 0.01278 0.01519 2.06664 A12 2.02182 -0.00002 0.00118 0.00004 0.00123 2.02305 A13 2.13949 -0.00864 0.00220 -0.00781 -0.00561 2.13388 A14 2.12194 -0.00246 0.00124 0.00292 0.00416 2.12609 A15 1.95081 0.00074 -0.00577 -0.00083 -0.00660 1.94421 A16 1.96365 -0.00076 0.00005 -0.00984 -0.00979 1.95386 A17 1.93922 -0.00036 0.00109 -0.00376 -0.00267 1.93654 A18 1.84031 -0.00024 -0.00003 0.00017 0.00014 1.84045 A19 1.89435 -0.00004 -0.00027 0.00066 0.00039 1.89474 A20 1.94113 0.00043 -0.00122 0.00008 -0.00132 1.93981 A21 2.07869 0.00045 -0.00054 0.00059 0.00006 2.07875 A22 2.09085 -0.00019 0.00040 -0.00067 -0.00027 2.09058 A23 2.10778 -0.00026 0.00035 -0.00005 0.00028 2.10806 A24 2.24638 0.00002 0.00017 0.00035 0.00049 2.24687 A25 2.00851 0.00004 -0.00014 -0.00018 -0.00032 2.00819 A26 2.02826 -0.00006 0.00002 -0.00016 -0.00014 2.02812 A27 1.97276 -0.00214 -0.00260 0.00378 0.00118 1.97394 A28 1.90641 0.00096 -0.00091 0.00091 0.00000 1.90641 A29 1.84007 0.00040 0.00349 -0.00510 -0.00160 1.83846 A30 1.91534 0.00042 0.00022 0.00095 0.00117 1.91651 A31 1.90677 0.00071 -0.00034 -0.00017 -0.00051 1.90625 A32 1.92111 -0.00034 0.00028 -0.00066 -0.00037 1.92073 A33 1.90721 0.00060 -0.00108 -0.00014 -0.00119 1.90601 A34 1.88660 -0.00034 0.00011 0.00000 0.00004 1.88663 A35 1.92650 -0.00025 0.00151 -0.00019 0.00134 1.92783 A36 2.03120 -0.00019 -0.00045 0.00080 0.00039 2.03159 A37 1.83754 0.00001 0.00032 -0.00054 -0.00023 1.83731 A38 1.87346 0.00015 -0.00024 0.00003 -0.00021 1.87325 A39 1.91713 -0.00059 -0.00033 -0.00036 -0.00069 1.91644 A40 1.86085 -0.00026 -0.00041 -0.00061 -0.00113 1.85971 A41 1.91152 0.00029 0.00088 0.00085 0.00176 1.91328 A42 1.94148 0.00144 -0.00100 -0.00172 -0.00266 1.93882 A43 1.93689 -0.00050 0.00093 0.00121 0.00211 1.93901 A44 1.89420 -0.00038 -0.00007 0.00059 0.00054 1.89474 A45 1.87381 0.00008 0.00032 -0.00070 -0.00039 1.87343 A46 1.91895 -0.00014 -0.00059 0.00043 -0.00016 1.91879 A47 1.93736 0.00009 0.00061 0.00046 0.00107 1.93843 A48 1.81029 0.00024 -0.00046 -0.00082 -0.00132 1.80898 A49 1.95105 -0.00019 -0.00048 0.00046 0.00001 1.95107 A50 1.96645 -0.00006 0.00051 0.00006 0.00058 1.96704 A51 1.89791 0.00024 -0.00226 0.00240 0.00020 1.89811 A52 1.95097 -0.00007 -0.00016 0.00091 0.00074 1.95171 A53 1.94539 -0.00003 0.00102 -0.00071 0.00030 1.94569 A54 1.79901 -0.00004 -0.00076 -0.00054 -0.00140 1.79761 A55 1.94562 -0.00023 0.00154 -0.00100 0.00055 1.94617 A56 1.92009 0.00013 0.00048 -0.00100 -0.00048 1.91961 A57 2.14780 0.00000 0.00031 -0.00003 0.00029 2.14809 A58 2.13936 -0.00007 0.00001 0.00011 0.00013 2.13949 A59 1.99590 0.00007 -0.00033 -0.00006 -0.00043 1.99547 A60 2.10250 -0.00010 0.00004 0.00000 0.00005 2.10255 A61 2.21700 0.00011 -0.00007 0.00057 0.00051 2.21751 A62 1.96368 -0.00002 0.00003 -0.00056 -0.00055 1.96313 A63 2.15704 0.00012 -0.00017 0.00024 0.00006 2.15710 A64 1.99827 -0.00002 -0.00002 -0.00017 -0.00019 1.99809 A65 2.12784 -0.00010 0.00020 -0.00007 0.00014 2.12798 A66 2.09487 0.00007 0.00001 0.00011 0.00012 2.09499 A67 2.06578 0.00001 -0.00004 -0.00018 -0.00021 2.06557 A68 2.12253 -0.00008 0.00003 0.00007 0.00010 2.12263 D1 -2.76207 0.00072 -0.00358 -0.05381 -0.05737 -2.81944 D2 -0.91067 0.00115 -0.00474 -0.05157 -0.05633 -0.96700 D3 1.33555 -0.00060 -0.00392 -0.05777 -0.06169 1.27386 D4 -1.49765 -0.00197 -0.01399 0.10274 0.08876 -1.40889 D5 2.90040 -0.00010 -0.01570 0.09609 0.08038 2.98079 D6 0.60266 -0.00081 -0.01523 0.10151 0.08628 0.68894 D7 0.37677 -0.00065 0.01601 -0.03418 -0.01818 0.35859 D8 2.23350 0.00211 0.01177 -0.02595 -0.01418 2.21931 D9 -1.77081 0.00244 0.01352 -0.02707 -0.01353 -1.78434 D10 -1.36138 0.00128 -0.03021 0.05415 0.02394 -1.33744 D11 3.04719 0.00180 -0.02781 0.06161 0.03380 3.08100 D12 0.86264 0.00173 -0.02836 0.06389 0.03553 0.89817 D13 0.24667 0.00027 0.01175 0.16154 0.17325 0.41992 D14 2.12431 0.00197 0.01166 0.15988 0.17157 2.29587 D15 -1.91045 0.00210 0.01280 0.16380 0.17661 -1.73384 D16 -1.78336 0.00037 0.00543 -0.05447 -0.04904 -1.83240 D17 2.61862 0.00023 0.00565 -0.04893 -0.04328 2.57535 D18 0.35202 -0.00081 0.00374 -0.06066 -0.05691 0.29511 D19 1.56773 0.00024 0.04079 -0.05208 -0.01129 1.55645 D20 -0.56992 0.00047 0.04295 -0.05655 -0.01360 -0.58352 D21 -2.63377 0.00017 0.04117 -0.05346 -0.01229 -2.64606 D22 -2.35722 -0.00021 0.00248 -0.00901 -0.00650 -2.36373 D23 -0.39893 0.00003 0.00182 -0.01012 -0.00832 -0.40725 D24 1.78879 -0.00009 0.00248 -0.00941 -0.00692 1.78187 D25 -2.59704 -0.00011 -0.00043 0.00583 0.00536 -2.59168 D26 1.71160 -0.00016 0.00190 0.00460 0.00654 1.71814 D27 -0.44530 -0.00025 0.00065 0.00576 0.00639 -0.43891 D28 -2.29208 0.00025 -0.00652 0.00223 -0.00428 -2.29636 D29 -0.06592 0.00019 -0.00776 0.00315 -0.00458 -0.07050 D30 1.97824 0.00003 -0.00715 0.00307 -0.00406 1.97418 D31 2.44962 0.00104 0.00770 -0.00282 0.00485 2.45447 D32 0.34408 -0.00022 0.00935 -0.00019 0.00911 0.35318 D33 -1.70212 0.00022 0.00919 -0.00100 0.00818 -1.69394 D34 1.15878 -0.00004 0.00368 0.00666 0.01031 1.16909 D35 -0.98328 0.00006 0.00475 0.00618 0.01095 -0.97233 D36 -3.05522 -0.00003 0.00508 0.00607 0.01115 -3.04406 D37 -1.86756 -0.00004 0.00160 0.00802 0.00960 -1.85796 D38 2.27356 0.00007 0.00267 0.00754 0.01024 2.28380 D39 0.20163 -0.00002 0.00301 0.00743 0.01044 0.21207 D40 0.09758 -0.00008 -0.00446 0.00060 -0.00385 0.09373 D41 -3.06092 0.00008 -0.00580 0.00147 -0.00433 -3.06525 D42 3.12277 -0.00008 -0.00236 -0.00081 -0.00317 3.11961 D43 -0.03573 0.00008 -0.00370 0.00005 -0.00364 -0.03937 D44 3.06436 0.00002 0.00241 -0.00138 0.00104 3.06540 D45 -0.08497 0.00003 0.00355 -0.00121 0.00234 -0.08262 D46 0.03998 -0.00003 0.00036 -0.00003 0.00033 0.04030 D47 -3.10935 -0.00001 0.00150 0.00013 0.00163 -3.10772 D48 3.13310 0.00015 0.00406 0.00184 0.00590 3.13900 D49 0.00833 -0.00001 0.00539 0.00098 0.00637 0.01470 D50 -0.00031 0.00004 0.00092 -0.00029 0.00063 0.00032 D51 -3.12508 -0.00013 0.00226 -0.00115 0.00110 -3.12399 D52 -3.12982 -0.00001 -0.00409 0.00043 -0.00366 -3.13348 D53 0.01576 -0.00009 -0.00323 -0.00180 -0.00503 0.01073 D54 0.00351 0.00011 -0.00092 0.00258 0.00166 0.00518 D55 -3.13409 0.00002 -0.00006 0.00036 0.00029 -3.13380 D56 1.14075 -0.00025 0.00526 -0.01712 -0.01181 1.12894 D57 -3.08635 -0.00005 0.00391 -0.01915 -0.01527 -3.10162 D58 -0.97553 0.00011 0.00380 -0.01874 -0.01495 -0.99048 D59 -3.00977 -0.00019 0.00245 -0.01263 -0.01014 -3.01991 D60 -0.95368 0.00001 0.00109 -0.01466 -0.01360 -0.96728 D61 1.15713 0.00016 0.00099 -0.01425 -0.01328 1.14385 D62 -0.90202 0.00009 0.00272 -0.01296 -0.01020 -0.91221 D63 1.15407 0.00029 0.00136 -0.01499 -0.01365 1.14042 D64 -3.01830 0.00045 0.00126 -0.01458 -0.01333 -3.03163 D65 1.79778 -0.00021 0.00222 -0.00497 -0.00276 1.79503 D66 -0.23339 -0.00019 0.00296 -0.00476 -0.00179 -0.23519 D67 -2.35675 -0.00016 0.00290 -0.00457 -0.00168 -2.35842 D68 -2.33262 0.00017 0.00055 -0.00458 -0.00403 -2.33665 D69 1.91939 0.00019 0.00129 -0.00437 -0.00307 1.91632 D70 -0.20396 0.00022 0.00123 -0.00418 -0.00296 -0.20692 D71 -0.28033 0.00018 0.00051 -0.00475 -0.00424 -0.28457 D72 -2.31151 0.00020 0.00125 -0.00455 -0.00328 -2.31478 D73 1.84833 0.00023 0.00119 -0.00436 -0.00316 1.84516 D74 -2.54272 0.00016 -0.00545 -0.00464 -0.01009 -2.55281 D75 -0.47001 0.00016 -0.00708 -0.00280 -0.00988 -0.47989 D76 1.58886 0.00018 -0.00622 -0.00475 -0.01098 1.57789 D77 1.65061 0.00021 -0.00419 -0.00286 -0.00706 1.64355 D78 -2.55987 0.00022 -0.00582 -0.00101 -0.00685 -2.56671 D79 -0.50099 0.00024 -0.00496 -0.00297 -0.00794 -0.50893 D80 -0.48507 0.00017 -0.00467 -0.00367 -0.00836 -0.49343 D81 1.58763 0.00017 -0.00630 -0.00182 -0.00815 1.57949 D82 -2.63668 0.00019 -0.00544 -0.00377 -0.00924 -2.64592 D83 0.45245 0.00015 -0.00075 0.00842 0.00766 0.46011 D84 -1.58292 -0.00007 0.00241 0.00549 0.00788 -1.57504 D85 2.62357 0.00016 0.00080 0.00742 0.00822 2.63179 D86 2.45162 0.00030 -0.00087 0.00738 0.00648 2.45810 D87 0.41625 0.00008 0.00229 0.00446 0.00670 0.42295 D88 -1.66045 0.00030 0.00068 0.00638 0.00704 -1.65341 D89 -1.71854 0.00019 -0.00147 0.00745 0.00597 -1.71257 D90 2.52928 -0.00003 0.00169 0.00453 0.00619 2.53547 D91 0.45258 0.00019 0.00008 0.00645 0.00653 0.45911 D92 3.13248 0.00005 0.00025 -0.00076 -0.00051 3.13197 D93 -0.00882 -0.00008 0.00107 -0.00132 -0.00025 -0.00907 D94 -0.01341 0.00014 -0.00067 0.00164 0.00096 -0.01245 D95 3.12847 0.00002 0.00015 0.00108 0.00123 3.12970 D96 -0.01295 -0.00010 0.00197 -0.00089 0.00109 -0.01187 D97 3.12834 0.00003 0.00113 -0.00031 0.00081 3.12916 D98 3.13693 -0.00012 0.00075 -0.00107 -0.00031 3.13662 D99 -0.00496 0.00001 -0.00009 -0.00049 -0.00058 -0.00554 Item Value Threshold Converged? Maximum Force 0.008636 0.002500 NO RMS Force 0.001087 0.001667 YES Maximum Displacement 0.374782 0.010000 NO RMS Displacement 0.076330 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874526 0.000000 3 O 1.645117 1.637323 0.000000 4 O 1.595892 4.080058 2.528439 0.000000 5 O 1.592453 3.232901 2.568110 2.475914 0.000000 6 O 3.415982 1.591923 2.535899 4.791526 4.087068 7 O 4.118787 1.591325 2.536116 4.979164 4.587320 8 O 6.314509 6.758091 5.620908 5.545334 7.593005 9 O 5.039101 6.089243 4.817074 4.476819 6.560296 10 O 4.156564 5.408653 3.931630 2.940438 5.067544 11 O 1.481020 3.439703 2.556572 2.630212 2.643121 12 O 3.279866 1.485743 2.576671 4.523547 2.870336 13 O 6.135969 8.104326 6.498448 4.634689 7.045782 14 O 9.533980 11.192125 9.753644 7.980507 9.878309 15 N 6.416006 7.700153 6.270698 5.020745 7.184024 16 N 7.663119 9.465488 7.934667 6.093056 8.248433 17 C 2.660979 4.916858 3.291668 1.448153 3.866623 18 C 5.515293 6.528894 5.146643 4.322935 6.475163 19 C 3.470696 4.912355 3.365477 2.473030 4.732065 20 C 5.876390 6.901138 5.527235 4.823774 7.104699 21 C 4.792675 6.188859 4.719698 3.822100 6.156034 22 C 6.592169 8.325424 6.779100 5.067200 7.356599 23 C 8.528880 10.096742 8.658864 6.994248 8.970244 24 C 7.313229 8.333192 7.032998 5.968004 7.894355 25 C 8.291644 9.473326 8.155689 6.866661 8.733824 26 H 2.161067 2.685385 2.507896 3.200534 0.991266 27 H 2.968599 2.157154 2.488443 4.354467 3.865001 28 H 4.606063 2.141506 3.082235 5.368756 4.804678 29 H 6.117950 6.522124 5.436198 5.518181 7.512113 30 H 5.730435 6.938218 5.666175 5.137590 7.264350 31 H 8.017640 10.039400 8.464697 6.426870 8.589937 32 H 2.755418 5.035010 3.517251 2.084065 4.143071 33 H 3.479945 5.901022 4.271878 2.031482 4.427082 34 H 5.967803 6.512281 5.315885 4.945421 6.858231 35 H 3.232299 4.079502 2.679604 2.733237 4.574901 36 H 6.799660 7.978654 6.572354 5.645303 8.013792 37 H 5.136373 6.924221 5.379172 4.009173 6.441494 38 H 7.367357 8.005280 6.851530 6.177070 7.937225 39 H 9.082305 10.078909 8.856584 7.711507 9.423822 6 7 8 9 10 6 O 0.000000 7 O 2.485575 0.000000 8 O 7.135779 6.268711 0.000000 9 O 6.037993 6.148353 2.633972 0.000000 10 O 6.259636 5.454493 3.198793 3.547082 0.000000 11 O 3.271577 4.763986 6.781890 4.991401 5.104997 12 O 2.644287 2.608853 7.971991 7.354538 6.188510 13 O 8.718149 8.355836 4.339980 4.268053 3.020866 14 O 12.234293 11.218049 7.491590 8.533539 6.085734 15 N 8.584963 7.573130 3.592294 4.785410 2.353118 16 N 10.343550 9.582199 5.642913 6.328747 4.188089 17 C 5.377608 5.590317 4.572195 3.252335 2.410213 18 C 7.313439 6.320395 2.386377 3.618099 1.414568 19 C 5.440197 5.143233 3.112175 2.413307 1.429749 20 C 7.369137 6.695315 1.414800 2.468102 2.397694 21 C 6.472073 6.297234 2.428406 1.429697 2.379779 22 C 9.115844 8.425777 4.393515 4.968791 2.974923 23 C 11.113319 10.079860 6.305733 7.400512 4.917293 24 C 9.372680 8.054122 4.420479 6.019062 3.319757 25 C 10.565449 9.261958 5.682842 7.183744 4.467876 26 H 3.726493 4.015082 7.858291 7.015642 5.465694 27 H 0.977612 3.227939 6.966930 5.544333 6.044170 28 H 3.294905 0.972830 6.709682 6.856944 5.717483 29 H 6.688290 6.096640 0.976790 1.973043 3.615156 30 H 6.768725 7.058011 3.200528 0.968915 4.300710 31 H 10.851692 10.276319 6.336032 6.714729 4.865074 32 H 5.166384 5.821037 4.916116 3.012269 3.353892 33 H 6.430384 6.578731 4.950993 3.794868 2.596584 34 H 7.377278 6.049578 2.338105 4.182896 2.068890 35 H 4.543959 4.173884 3.091303 2.437871 2.074151 36 H 8.413677 7.790567 2.077896 3.071257 3.241165 37 H 7.179361 7.198607 3.312682 2.090788 2.902382 38 H 9.089661 7.540367 4.234052 6.137746 3.445532 39 H 11.249054 9.771298 6.437032 8.126038 5.326590 11 12 13 14 15 11 O 0.000000 12 O 4.003874 0.000000 13 O 6.710756 8.842142 0.000000 14 O 10.519019 11.578457 4.570487 0.000000 15 N 7.331302 8.415762 2.306556 4.061105 0.000000 16 N 8.506288 10.011311 2.284829 2.287141 2.334000 17 C 3.161722 5.660454 3.570833 7.501336 4.317519 18 C 6.359872 7.406949 2.796115 5.530448 1.471837 19 C 4.080296 5.881266 3.345825 7.192552 3.464026 20 C 6.390863 7.986090 2.928393 6.416973 2.564997 21 C 5.080537 7.284447 2.925182 7.149974 3.454390 22 C 7.374859 8.995303 1.223943 3.592131 1.398024 23 C 9.514205 10.559049 3.619579 1.218611 2.845598 24 C 8.373051 8.936467 3.549025 3.577089 1.383226 25 C 9.378390 9.960698 4.070583 2.396696 2.408175 26 H 3.184590 1.988597 7.725057 10.401250 7.616670 27 H 2.478922 3.164274 8.260943 11.991282 8.376325 28 H 5.438164 2.643568 8.698463 11.200289 7.719516 29 H 6.386301 7.828575 4.742888 8.285318 4.370124 30 H 5.518589 8.197028 4.411402 8.778854 5.255542 31 H 8.760490 10.559701 2.471106 2.483600 3.240130 32 H 2.695812 5.874399 4.180242 8.387170 5.197832 33 H 3.995518 6.516234 2.838134 6.715610 3.976827 34 H 6.893056 7.398900 3.840005 5.920494 2.052312 35 H 3.800185 5.207929 4.406578 8.101714 4.230208 36 H 7.254930 9.047075 2.707656 6.016962 2.635258 37 H 5.329276 7.926540 2.312594 6.817585 3.577055 38 H 8.477362 8.629138 4.384586 4.510033 2.081806 39 H 10.238810 10.499002 5.152395 2.704291 3.389861 16 17 18 19 20 16 N 0.000000 17 C 5.396297 0.000000 18 C 3.695053 3.563948 0.000000 19 C 5.095295 1.515499 2.346099 0.000000 20 C 4.401911 3.711528 1.545813 2.416256 0.000000 21 C 4.941040 2.517951 2.433137 1.538177 1.549351 22 C 1.379709 4.225815 2.474351 3.774815 3.092644 23 C 1.413807 6.469601 4.314606 6.046179 5.244192 24 C 2.675740 5.487933 2.470231 4.614643 3.692427 25 C 2.386157 6.438102 3.734016 5.756583 4.864813 26 H 8.845615 4.569593 6.836632 5.209395 7.519512 27 H 10.013669 4.833893 7.130488 5.066881 7.077690 28 H 9.719894 6.098410 6.561249 5.633682 7.120804 29 H 6.320203 4.488840 3.099094 3.123566 1.921478 30 H 6.548570 3.815187 4.254809 3.198585 2.942005 31 H 1.014482 5.687698 4.493652 5.599260 5.020462 32 H 6.209702 1.095843 4.364412 2.150151 4.165453 33 H 4.613589 1.092275 3.593639 2.140020 3.838650 34 H 4.385270 4.375831 1.094234 3.041583 2.143487 35 H 6.076158 2.167506 2.910870 1.097336 2.896146 36 H 4.043361 4.439255 2.201959 3.336778 1.096053 37 H 4.540267 2.586109 2.964125 2.186636 2.177379 38 H 3.757784 5.802571 2.581877 4.758337 3.840881 39 H 3.376838 7.388805 4.595957 6.670737 5.765738 21 22 23 24 25 21 C 0.000000 22 C 3.572440 0.000000 23 C 6.018533 2.518654 0.000000 24 C 4.750739 2.418092 2.430666 0.000000 25 C 5.859021 2.846712 1.456215 1.349321 0.000000 26 H 6.678771 7.942477 9.470669 8.221064 9.099849 27 H 6.019762 8.773086 10.883817 9.278400 10.452091 28 H 6.861220 8.644622 10.093056 8.044464 9.198760 29 H 2.311776 5.012464 7.104513 5.312448 6.570809 30 H 1.965884 5.244649 7.699283 6.535618 7.619928 31 H 5.360223 2.029417 2.072350 3.690157 3.307238 32 H 2.719913 5.017496 7.371974 6.438689 7.404023 33 H 2.790316 3.572733 5.765257 5.170194 5.946131 34 H 3.239382 3.335661 4.712787 2.462908 3.811914 35 H 2.155150 4.754177 6.927688 5.239024 6.470579 36 H 2.216448 2.876363 4.918565 3.729642 4.714542 37 H 1.089376 3.259809 5.775178 4.953516 5.883538 38 H 5.004461 3.358776 3.433796 1.084849 2.132061 39 H 6.836032 3.928514 2.187929 2.126405 1.081842 26 27 28 29 30 26 H 0.000000 27 H 3.737860 0.000000 28 H 4.117127 4.070358 0.000000 29 H 7.787234 6.459710 6.660429 0.000000 30 H 7.784872 6.198015 7.793750 2.524438 0.000000 31 H 9.266424 10.447944 10.456775 6.928366 6.820985 32 H 4.872851 4.469566 6.460657 4.619274 3.420658 33 H 5.216502 5.874637 7.015332 4.993465 4.194703 34 H 7.073969 7.333320 6.192141 3.183475 4.894531 35 H 4.883373 4.265275 4.741389 2.938648 3.366994 36 H 8.488160 8.076817 8.209068 2.572270 3.232330 37 H 7.088663 6.628269 7.760139 3.236254 2.179997 38 H 8.139424 9.101193 7.462045 5.163801 6.751630 39 H 9.715545 11.207048 9.614614 7.364259 8.595811 31 32 33 34 35 31 H 0.000000 32 H 6.406499 0.000000 33 H 4.779950 1.792949 0.000000 34 H 5.282619 5.173469 4.548324 0.000000 35 H 6.641841 2.538440 3.060094 3.273796 0.000000 36 H 4.575786 4.840124 4.349326 2.809785 3.939294 37 H 4.769671 2.696085 2.474402 3.939832 3.032152 38 H 4.771690 6.752110 5.675491 2.101487 5.170810 39 H 4.220482 8.382320 6.938373 4.474575 7.304262 36 37 38 39 36 H 0.000000 37 H 2.390022 0.000000 38 H 4.056374 5.419482 0.000000 39 H 5.636605 6.925146 2.490148 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.744736 -0.949590 -1.149256 2 15 0 -4.360511 -0.265956 1.127764 3 8 0 -2.933250 -0.245708 0.325676 4 8 0 -1.159913 -1.100184 -1.261192 5 8 0 -3.204365 -2.460597 -0.945525 6 8 0 -5.225660 0.837484 0.374003 7 8 0 -4.019954 0.442529 2.511377 8 8 0 1.487595 3.120694 1.173067 9 8 0 0.143311 3.179377 -1.091280 10 8 0 0.985882 0.063039 0.378518 11 8 0 -3.427136 -0.134249 -2.180260 12 8 0 -4.901851 -1.646413 1.221148 13 8 0 3.245774 0.295076 -1.612632 14 8 0 6.611001 -2.247968 0.147347 15 7 0 3.319375 0.069836 0.681720 16 7 0 4.903983 -0.970322 -0.680133 17 6 0 -0.313316 0.008243 -1.650819 18 6 0 2.071042 0.826887 0.868384 19 6 0 0.147847 0.846045 -0.475168 20 6 0 2.009917 2.224563 0.210888 21 6 0 0.995237 2.040526 -0.945417 22 6 0 3.779766 -0.173082 -0.615778 23 6 0 5.623195 -1.572535 0.377658 24 6 0 3.944165 -0.504913 1.773789 25 6 0 5.041629 -1.284450 1.681249 26 1 0 -3.781493 -2.558280 -0.145532 27 1 0 -4.916795 0.980814 -0.542394 28 1 0 -3.961687 -0.209453 3.231046 29 1 0 0.828969 3.660893 0.695033 30 1 0 0.490281 3.734629 -1.805494 31 1 0 5.257037 -1.140604 -1.615831 32 1 0 -0.851319 0.638682 -2.367737 33 1 0 0.555823 -0.446919 -2.130912 34 1 0 1.980234 0.970922 1.949289 35 1 0 -0.706987 1.227993 0.097128 36 1 0 2.995283 2.552896 -0.139233 37 1 0 1.522914 1.815858 -1.871603 38 1 0 3.483123 -0.274329 2.728340 39 1 0 5.511443 -1.708868 2.558474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3473057 0.0882528 0.0846328 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2834.8763259035 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45425387 A.U. after 13 cycles Convg = 0.3451D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013327605 RMS 0.001431957 Step number 54 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 3.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00094 0.00176 0.00282 0.00317 0.00391 Eigenvalues --- 0.00504 0.00553 0.01059 0.01159 0.01477 Eigenvalues --- 0.01722 0.02502 0.02600 0.02640 0.02682 Eigenvalues --- 0.02807 0.02834 0.02930 0.03196 0.03470 Eigenvalues --- 0.03679 0.04159 0.04283 0.04663 0.05185 Eigenvalues --- 0.05281 0.05543 0.05741 0.05930 0.06032 Eigenvalues --- 0.06391 0.06700 0.07152 0.07583 0.08008 Eigenvalues --- 0.08687 0.10586 0.12140 0.13612 0.14313 Eigenvalues --- 0.14481 0.14866 0.14939 0.15619 0.15914 Eigenvalues --- 0.15971 0.16002 0.16039 0.16105 0.16304 Eigenvalues --- 0.16392 0.16732 0.17483 0.18009 0.18505 Eigenvalues --- 0.19807 0.19973 0.20683 0.21570 0.22051 Eigenvalues --- 0.22375 0.22477 0.23016 0.23768 0.24460 Eigenvalues --- 0.24648 0.24886 0.25053 0.25541 0.27136 Eigenvalues --- 0.28244 0.28769 0.30881 0.33649 0.33824 Eigenvalues --- 0.34196 0.34311 0.34503 0.34822 0.36158 Eigenvalues --- 0.37495 0.38914 0.41756 0.44052 0.45352 Eigenvalues --- 0.48537 0.49102 0.49512 0.51082 0.51701 Eigenvalues --- 0.51906 0.52663 0.54627 0.57173 0.61013 Eigenvalues --- 0.61267 0.63085 0.65733 0.71050 0.77275 Eigenvalues --- 0.78114 0.80227 0.82781 0.90882 0.93528 Eigenvalues --- 0.94772 0.95383 0.99549 1.00245 1.02038 Eigenvalues --- 1.596461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.620 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.11392 -1.11392 Cosine: 1.000 > 0.970 Length: 1.011 GDIIS step was calculated using 2 of the last 34 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.20460697 RMS(Int)= 0.03225429 Iteration 2 RMS(Cart)= 0.04540341 RMS(Int)= 0.00501659 Iteration 3 RMS(Cart)= 0.00590144 RMS(Int)= 0.00013799 Iteration 4 RMS(Cart)= 0.00013485 RMS(Int)= 0.00002450 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10882 0.00468 -0.00831 -0.00950 -0.01781 3.09101 R2 3.01580 -0.00488 0.00017 -0.00806 -0.00789 3.00790 R3 3.00930 -0.00194 0.00258 0.00922 0.01181 3.02111 R4 2.79872 0.00117 0.00162 0.00446 0.00608 2.80480 R5 3.09409 -0.00549 0.00520 0.01152 0.01672 3.11081 R6 3.00830 0.00123 0.00073 0.00256 0.00329 3.01159 R7 3.00717 0.00319 -0.00151 0.00297 0.00146 3.00863 R8 2.80765 -0.00027 0.00054 0.00063 0.00117 2.80882 R9 2.73661 -0.00019 0.00025 0.00088 0.00113 2.73774 R10 1.87322 -0.00322 -0.00012 -0.00320 -0.00332 1.86990 R11 1.84742 0.00117 0.00270 0.00782 0.01051 1.85793 R12 1.83838 -0.00052 0.00036 0.00074 0.00110 1.83948 R13 2.67358 -0.00007 -0.00050 -0.00288 -0.00338 2.67020 R14 1.84587 0.00030 -0.00040 -0.00067 -0.00107 1.84479 R15 2.70174 -0.00072 0.00063 0.00115 0.00178 2.70351 R16 1.83098 0.00023 -0.00029 -0.00046 -0.00075 1.83024 R17 2.67315 0.00003 0.00058 -0.00038 0.00020 2.67335 R18 2.70183 0.00024 -0.00107 -0.00273 -0.00379 2.69805 R19 2.31292 -0.00023 0.00002 0.00076 0.00079 2.31370 R20 2.30284 -0.00029 0.00000 -0.00010 -0.00009 2.30275 R21 2.78137 0.00003 0.00049 0.00305 0.00354 2.78491 R22 2.64188 0.00072 -0.00011 -0.00102 -0.00112 2.64076 R23 2.61392 0.00002 0.00003 0.00004 0.00007 2.61399 R24 2.60727 -0.00060 0.00038 0.00037 0.00075 2.60802 R25 2.67171 0.00019 0.00050 0.00231 0.00280 2.67451 R26 1.91709 -0.00017 0.00035 0.00098 0.00133 1.91843 R27 2.86388 0.00117 -0.00082 -0.00095 -0.00177 2.86211 R28 2.07084 -0.00046 0.00063 0.00077 0.00139 2.07224 R29 2.06410 -0.00045 0.00004 -0.00046 -0.00042 2.06368 R30 2.92116 0.00014 0.00009 -0.00131 -0.00123 2.91993 R31 2.06780 0.00006 0.00007 -0.00005 0.00001 2.06781 R32 2.90673 0.00044 0.00024 0.00076 0.00101 2.90774 R33 2.07367 0.00010 -0.00060 -0.00110 -0.00171 2.07196 R34 2.92785 -0.00026 -0.00019 -0.00079 -0.00098 2.92687 R35 2.07124 0.00049 -0.00038 -0.00020 -0.00058 2.07066 R36 2.05862 0.00050 -0.00034 -0.00091 -0.00124 2.05738 R37 2.75185 -0.00067 0.00053 0.00044 0.00096 2.75281 R38 2.54985 -0.00009 0.00012 0.00036 0.00047 2.55032 R39 2.05007 -0.00024 0.00047 0.00127 0.00175 2.05181 R40 2.04438 -0.00016 0.00042 0.00124 0.00166 2.04604 A1 1.78959 0.00440 0.00180 0.00634 0.00816 1.79775 A2 1.83196 -0.00449 0.00654 0.00968 0.01626 1.84822 A3 1.91323 -0.00047 -0.00454 -0.01217 -0.01673 1.89650 A4 1.77835 0.00091 -0.00161 -0.01080 -0.01243 1.76591 A5 2.04957 -0.00033 0.00416 0.01608 0.02024 2.06981 A6 2.06967 0.00017 -0.00490 -0.00714 -0.01198 2.05770 A7 1.80618 -0.00068 -0.00279 -0.00305 -0.00583 1.80034 A8 1.80686 0.00219 0.00173 0.00397 0.00560 1.81246 A9 1.93895 -0.00238 -0.00672 -0.01684 -0.02351 1.91544 A10 1.79199 -0.00057 -0.00735 -0.02134 -0.02868 1.76330 A11 2.06664 0.00127 0.01272 0.02441 0.03718 2.10383 A12 2.02305 0.00033 0.00103 0.00982 0.01090 2.03395 A13 2.13388 -0.01333 -0.00470 -0.04508 -0.04978 2.08410 A14 2.12609 -0.00267 0.00348 0.00926 0.01274 2.13883 A15 1.94421 0.00032 -0.00553 -0.03349 -0.03902 1.90519 A16 1.95386 -0.00112 -0.00820 -0.02433 -0.03253 1.92133 A17 1.93654 -0.00039 -0.00224 -0.00542 -0.00766 1.92888 A18 1.84045 0.00011 0.00011 0.00260 0.00271 1.84316 A19 1.89474 -0.00017 0.00032 -0.00119 -0.00086 1.89387 A20 1.93981 0.00051 -0.00111 0.00161 0.00046 1.94027 A21 2.07875 0.00110 0.00005 0.00223 0.00227 2.08101 A22 2.09058 -0.00062 -0.00022 -0.00150 -0.00174 2.08884 A23 2.10806 -0.00048 0.00023 0.00025 0.00047 2.10853 A24 2.24687 -0.00001 0.00041 0.00107 0.00141 2.24828 A25 2.00819 0.00008 -0.00027 -0.00041 -0.00074 2.00745 A26 2.02812 -0.00007 -0.00012 -0.00062 -0.00080 2.02732 A27 1.97394 -0.00186 0.00099 -0.00981 -0.00882 1.96512 A28 1.90641 0.00098 0.00000 0.00382 0.00384 1.91024 A29 1.83846 0.00030 -0.00134 -0.00190 -0.00324 1.83522 A30 1.91651 0.00028 0.00098 0.00316 0.00413 1.92064 A31 1.90625 0.00069 -0.00043 0.00437 0.00392 1.91018 A32 1.92073 -0.00038 -0.00031 0.00028 -0.00005 1.92068 A33 1.90601 0.00073 -0.00100 0.00252 0.00153 1.90755 A34 1.88663 -0.00053 0.00003 -0.00046 -0.00047 1.88616 A35 1.92783 -0.00026 0.00112 -0.00028 0.00085 1.92869 A36 2.03159 0.00006 0.00033 -0.00032 0.00002 2.03161 A37 1.83731 -0.00015 -0.00019 -0.00215 -0.00235 1.83496 A38 1.87325 0.00013 -0.00018 0.00061 0.00044 1.87368 A39 1.91644 -0.00059 -0.00058 -0.00250 -0.00308 1.91335 A40 1.85971 -0.00030 -0.00095 0.00083 -0.00015 1.85957 A41 1.91328 0.00026 0.00147 0.00240 0.00388 1.91716 A42 1.93882 0.00165 -0.00223 -0.00108 -0.00331 1.93551 A43 1.93901 -0.00058 0.00177 -0.00246 -0.00068 1.93833 A44 1.89474 -0.00044 0.00045 0.00305 0.00351 1.89824 A45 1.87343 0.00002 -0.00032 -0.00112 -0.00143 1.87200 A46 1.91879 -0.00025 -0.00013 0.00057 0.00044 1.91923 A47 1.93843 0.00011 0.00089 0.00258 0.00347 1.94189 A48 1.80898 0.00046 -0.00110 -0.00098 -0.00213 1.80684 A49 1.95107 -0.00025 0.00001 -0.00085 -0.00082 1.95025 A50 1.96704 -0.00008 0.00049 -0.00049 0.00001 1.96704 A51 1.89811 0.00027 0.00017 0.00177 0.00195 1.90005 A52 1.95171 -0.00010 0.00062 0.00206 0.00269 1.95440 A53 1.94569 -0.00000 0.00025 -0.00041 -0.00016 1.94553 A54 1.79761 -0.00007 -0.00117 -0.00038 -0.00158 1.79602 A55 1.94617 -0.00021 0.00046 -0.00136 -0.00090 1.94527 A56 1.91961 0.00011 -0.00040 -0.00164 -0.00203 1.91759 A57 2.14809 0.00022 0.00025 0.00049 0.00074 2.14883 A58 2.13949 -0.00036 0.00011 0.00010 0.00021 2.13969 A59 1.99547 0.00014 -0.00036 -0.00057 -0.00093 1.99454 A60 2.10255 -0.00012 0.00004 -0.00025 -0.00021 2.10234 A61 2.21751 0.00003 0.00043 0.00174 0.00217 2.21968 A62 1.96313 0.00009 -0.00046 -0.00148 -0.00196 1.96117 A63 2.15710 0.00021 0.00005 0.00052 0.00056 2.15766 A64 1.99809 -0.00005 -0.00016 -0.00010 -0.00025 1.99783 A65 2.12798 -0.00016 0.00011 -0.00041 -0.00029 2.12769 A66 2.09499 0.00005 0.00010 0.00027 0.00036 2.09534 A67 2.06557 0.00005 -0.00018 0.00011 -0.00006 2.06551 A68 2.12263 -0.00010 0.00008 -0.00038 -0.00029 2.12234 D1 -2.81944 0.00088 -0.04806 -0.20476 -0.25291 -3.07235 D2 -0.96700 0.00198 -0.04719 -0.21127 -0.25840 -1.22540 D3 1.27386 -0.00110 -0.05168 -0.22118 -0.27282 1.00103 D4 -1.40889 -0.00326 0.07435 0.11142 0.18570 -1.22320 D5 2.98079 -0.00004 0.06734 0.10250 0.16981 -3.13259 D6 0.68894 -0.00082 0.07228 0.10973 0.18211 0.87105 D7 0.35859 -0.00093 -0.01523 0.13638 0.12117 0.47976 D8 2.21931 0.00277 -0.01188 0.14242 0.13045 2.34976 D9 -1.78434 0.00326 -0.01134 0.14928 0.13800 -1.64635 D10 -1.33744 0.00195 0.02005 0.03134 0.05139 -1.28605 D11 3.08100 0.00207 0.02832 0.05405 0.08237 -3.11982 D12 0.89817 0.00161 0.02976 0.04912 0.07888 0.97705 D13 0.41992 -0.00033 0.14513 0.28106 0.42606 0.84598 D14 2.29587 0.00164 0.14372 0.27749 0.42134 2.71722 D15 -1.73384 0.00251 0.14794 0.28979 0.43774 -1.29610 D16 -1.83240 0.00032 -0.04108 -0.08544 -0.12651 -1.95891 D17 2.57535 0.00054 -0.03625 -0.07651 -0.11276 2.46259 D18 0.29511 -0.00090 -0.04768 -0.09798 -0.14566 0.14945 D19 1.55645 0.00027 -0.00946 0.03619 0.02672 1.58317 D20 -0.58352 0.00047 -0.01139 0.03608 0.02469 -0.55883 D21 -2.64606 0.00027 -0.01029 0.03488 0.02461 -2.62145 D22 -2.36373 -0.00031 -0.00545 -0.00329 -0.00872 -2.37245 D23 -0.40725 0.00011 -0.00697 -0.00474 -0.01174 -0.41899 D24 1.78187 -0.00008 -0.00580 -0.00310 -0.00890 1.77297 D25 -2.59168 -0.00021 0.00449 -0.00342 0.00106 -2.59061 D26 1.71814 -0.00023 0.00548 -0.00510 0.00039 1.71853 D27 -0.43891 -0.00030 0.00536 -0.00419 0.00117 -0.43774 D28 -2.29636 0.00002 -0.00358 0.01660 0.01302 -2.28333 D29 -0.07050 0.00024 -0.00383 0.01759 0.01377 -0.05673 D30 1.97418 -0.00007 -0.00340 0.01790 0.01449 1.98867 D31 2.45447 0.00118 0.00406 -0.01574 -0.01168 2.44279 D32 0.35318 -0.00030 0.00763 -0.01355 -0.00593 0.34726 D33 -1.69394 0.00025 0.00685 -0.01886 -0.01201 -1.70595 D34 1.16909 -0.00013 0.00864 0.01586 0.02448 1.19358 D35 -0.97233 -0.00007 0.00917 0.01466 0.02385 -0.94848 D36 -3.04406 -0.00015 0.00934 0.01562 0.02496 -3.01910 D37 -1.85796 -0.00009 0.00804 0.00620 0.01422 -1.84374 D38 2.28380 -0.00002 0.00857 0.00500 0.01359 2.29739 D39 0.21207 -0.00011 0.00875 0.00596 0.01471 0.22677 D40 0.09373 -0.00007 -0.00323 -0.01418 -0.01742 0.07631 D41 -3.06525 0.00012 -0.00363 -0.01278 -0.01641 -3.08166 D42 3.11961 -0.00012 -0.00265 -0.00454 -0.00719 3.11242 D43 -0.03937 0.00007 -0.00305 -0.00314 -0.00618 -0.04555 D44 3.06540 0.00006 0.00087 0.00866 0.00953 3.07492 D45 -0.08262 0.00003 0.00196 0.01057 0.01252 -0.07010 D46 0.04030 0.00001 0.00027 -0.00129 -0.00101 0.03929 D47 -3.10772 -0.00003 0.00137 0.00062 0.00198 -3.10573 D48 3.13900 0.00016 0.00494 0.01240 0.01735 -3.12684 D49 0.01470 -0.00004 0.00534 0.01100 0.01634 0.03103 D50 0.00032 0.00004 0.00052 -0.00410 -0.00358 -0.00326 D51 -3.12399 -0.00015 0.00092 -0.00551 -0.00459 -3.12857 D52 -3.13348 -0.00001 -0.00307 -0.01049 -0.01357 3.13614 D53 0.01073 -0.00004 -0.00421 -0.01275 -0.01696 -0.00623 D54 0.00518 0.00010 0.00139 0.00617 0.00756 0.01274 D55 -3.13380 0.00007 0.00024 0.00392 0.00416 -3.12964 D56 1.12894 -0.00029 -0.00989 -0.02193 -0.03182 1.09711 D57 -3.10162 -0.00002 -0.01279 -0.02312 -0.03591 -3.13752 D58 -0.99048 0.00016 -0.01252 -0.02165 -0.03418 -1.02466 D59 -3.01991 -0.00012 -0.00849 -0.02151 -0.03001 -3.04992 D60 -0.96728 0.00015 -0.01139 -0.02270 -0.03410 -1.00138 D61 1.14385 0.00033 -0.01112 -0.02123 -0.03236 1.11149 D62 -0.91221 0.00002 -0.00854 -0.01646 -0.02500 -0.93721 D63 1.14042 0.00029 -0.01144 -0.01765 -0.02909 1.11133 D64 -3.03163 0.00047 -0.01117 -0.01619 -0.02735 -3.05899 D65 1.79503 -0.00026 -0.00231 -0.01466 -0.01697 1.77806 D66 -0.23519 -0.00021 -0.00150 -0.01437 -0.01587 -0.25106 D67 -2.35842 -0.00027 -0.00141 -0.01273 -0.01413 -2.37255 D68 -2.33665 0.00032 -0.00338 -0.01193 -0.01531 -2.35196 D69 1.91632 0.00038 -0.00257 -0.01164 -0.01420 1.90211 D70 -0.20692 0.00032 -0.00248 -0.00999 -0.01246 -0.21938 D71 -0.28457 0.00026 -0.00355 -0.01442 -0.01797 -0.30254 D72 -2.31478 0.00032 -0.00274 -0.01413 -0.01687 -2.33165 D73 1.84516 0.00026 -0.00265 -0.01248 -0.01513 1.83004 D74 -2.55281 0.00031 -0.00846 0.00085 -0.00760 -2.56041 D75 -0.47989 0.00028 -0.00828 0.00382 -0.00446 -0.48435 D76 1.57789 0.00027 -0.00920 0.00105 -0.00815 1.56974 D77 1.64355 0.00028 -0.00591 0.00397 -0.00194 1.64161 D78 -2.56671 0.00025 -0.00574 0.00694 0.00120 -2.56551 D79 -0.50893 0.00024 -0.00665 0.00417 -0.00249 -0.51143 D80 -0.49343 0.00023 -0.00700 0.00569 -0.00131 -0.49474 D81 1.57949 0.00020 -0.00682 0.00866 0.00184 1.58133 D82 -2.64592 0.00019 -0.00774 0.00589 -0.00185 -2.64777 D83 0.46011 0.00015 0.00642 0.01033 0.01675 0.47686 D84 -1.57504 -0.00008 0.00660 0.00753 0.01413 -1.56091 D85 2.63179 0.00016 0.00689 0.01008 0.01697 2.64876 D86 2.45810 0.00030 0.00542 0.00880 0.01422 2.47231 D87 0.42295 0.00007 0.00561 0.00599 0.01160 0.43455 D88 -1.65341 0.00031 0.00590 0.00854 0.01444 -1.63897 D89 -1.71257 0.00025 0.00500 0.00689 0.01188 -1.70069 D90 2.53547 0.00002 0.00518 0.00408 0.00926 2.54472 D91 0.45911 0.00025 0.00547 0.00663 0.01210 0.47121 D92 3.13197 0.00008 -0.00043 0.00445 0.00401 3.13598 D93 -0.00907 -0.00004 -0.00021 0.00145 0.00123 -0.00784 D94 -0.01245 0.00011 0.00081 0.00688 0.00768 -0.00476 D95 3.12970 -0.00001 0.00103 0.00388 0.00490 3.13460 D96 -0.01187 -0.00011 0.00091 -0.00083 0.00007 -0.01179 D97 3.12916 0.00001 0.00068 0.00228 0.00295 3.13211 D98 3.13662 -0.00008 -0.00026 -0.00287 -0.00314 3.13348 D99 -0.00554 0.00005 -0.00049 0.00023 -0.00026 -0.00581 Item Value Threshold Converged? Maximum Force 0.013328 0.002500 NO RMS Force 0.001432 0.001667 YES Maximum Displacement 1.364656 0.010000 NO RMS Displacement 0.235642 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.833695 0.000000 3 O 1.635692 1.646170 0.000000 4 O 1.591714 4.092856 2.526006 0.000000 5 O 1.598701 3.351545 2.581413 2.464980 0.000000 6 O 3.332214 1.593664 2.538405 4.651917 4.229401 7 O 4.103098 1.592097 2.549336 5.034025 4.682219 8 O 6.329738 6.632325 5.535379 5.524686 7.459272 9 O 5.096776 5.787383 4.664941 4.487725 6.560131 10 O 4.135156 5.454946 3.922261 2.909064 4.905960 11 O 1.484236 3.221599 2.536158 2.645310 2.641829 12 O 3.235546 1.486362 2.563692 4.601387 3.013291 13 O 6.130071 8.060579 6.451746 4.619340 6.991038 14 O 9.481411 11.364043 9.794665 7.933271 9.710928 15 N 6.382896 7.783787 6.274119 4.974796 7.006055 16 N 7.635812 9.556171 7.947544 6.064094 8.132885 17 C 2.667126 4.782871 3.195061 1.448749 3.869087 18 C 5.503818 6.567325 5.134072 4.292003 6.309739 19 C 3.483724 4.803915 3.280182 2.465506 4.654619 20 C 5.889843 6.799448 5.452111 4.806709 6.996157 21 C 4.820759 5.997870 4.603567 3.816448 6.112048 22 C 6.570224 8.365463 6.767802 5.037021 7.243064 23 C 8.481497 10.254377 8.694978 6.947897 8.797531 24 C 7.262031 8.499833 7.068721 5.908893 7.662344 25 C 8.234663 9.668876 8.203692 6.807953 8.506794 26 H 2.138536 2.845853 2.522558 3.216341 0.989511 27 H 2.887388 2.140682 2.603165 4.249440 3.885106 28 H 4.655229 2.137435 3.147171 5.570260 4.947209 29 H 6.155036 6.317887 5.324573 5.513169 7.421618 30 H 5.789773 6.600565 5.502605 5.146927 7.290139 31 H 7.995557 10.101300 8.466951 6.405877 8.513018 32 H 2.765255 4.744614 3.337471 2.087893 4.198427 33 H 3.475127 5.814078 4.206547 2.029394 4.442064 34 H 5.965200 6.618673 5.341061 4.921949 6.664345 35 H 3.261941 3.940802 2.580845 2.736986 4.489209 36 H 6.813182 7.866172 6.493440 5.629006 7.917751 37 H 5.157207 6.721485 5.257289 3.998599 6.425815 38 H 7.309174 8.200012 6.895269 6.110068 7.665465 39 H 9.015445 10.318614 8.919799 7.646002 9.165661 6 7 8 9 10 6 O 0.000000 7 O 2.458739 0.000000 8 O 6.990799 6.097483 0.000000 9 O 5.626581 5.719660 2.642174 0.000000 10 O 6.193083 5.579751 3.186157 3.549791 0.000000 11 O 2.988298 4.605308 7.022853 5.282346 5.212444 12 O 2.675143 2.618888 7.837532 7.118361 6.254196 13 O 8.448160 8.357213 4.329304 4.241849 3.042288 14 O 12.183450 11.552429 7.495940 8.521009 6.097854 15 N 8.520710 7.766231 3.596421 4.782464 2.356025 16 N 10.209443 9.785212 5.636616 6.309617 4.207579 17 C 5.060380 5.467436 4.560685 3.250411 2.405212 18 C 7.251405 6.432034 2.383183 3.622737 1.414674 19 C 5.220484 5.035209 3.100676 2.416179 1.427745 20 C 7.169729 6.582710 1.413010 2.470667 2.396830 21 C 6.145852 6.058946 2.426914 1.430638 2.378512 22 C 8.952083 8.552239 4.387538 4.951365 2.992270 23 C 11.066149 10.390151 6.310150 7.390833 4.929001 24 C 9.410360 8.380119 4.431972 6.021872 3.314907 25 C 10.603118 9.633186 5.692684 7.182270 4.468918 26 H 3.936068 4.140438 7.702468 6.954041 5.345100 27 H 0.983175 3.305113 7.188853 5.554716 6.147538 28 H 3.241420 0.973412 6.615700 6.524282 6.010598 29 H 6.472141 5.785243 0.976223 1.986394 3.608640 30 H 6.285047 6.582016 3.213991 0.968520 4.300690 31 H 10.659615 10.437151 6.327232 6.689499 4.887813 32 H 4.667953 5.502751 4.917362 3.021244 3.353445 33 H 6.112760 6.522318 4.937431 3.776163 2.605349 34 H 7.433437 6.256233 2.338486 4.199036 2.069584 35 H 4.376467 4.000988 3.081970 2.444930 2.074481 36 H 8.173891 7.665826 2.078510 3.068421 3.243947 37 H 6.787067 6.958588 3.312785 2.090993 2.896385 38 H 9.201450 7.914696 4.252895 6.149197 3.429529 39 H 11.346980 10.213811 6.450973 8.128559 5.323607 11 12 13 14 15 11 O 0.000000 12 O 3.728728 0.000000 13 O 6.799415 8.901235 0.000000 14 O 10.512289 11.843900 4.572368 0.000000 15 N 7.418540 8.539060 2.306842 4.062604 0.000000 16 N 8.545132 10.198502 2.285670 2.288279 2.333129 17 C 3.261110 5.616585 3.571729 7.488142 4.301641 18 C 6.503110 7.458807 2.799629 5.534315 1.473708 19 C 4.254797 5.817543 3.350842 7.192796 3.459998 20 C 6.598614 7.915432 2.918952 6.416022 2.566028 21 C 5.301097 7.158283 2.906631 7.137494 3.445381 22 C 7.445968 9.118042 1.224359 3.594070 1.397430 23 C 9.530926 10.796120 3.622299 1.218561 2.847235 24 C 8.433371 9.123658 3.549439 3.578611 1.383263 25 C 9.407822 10.198751 4.071983 2.398397 2.408788 26 H 3.103691 2.181035 7.700555 10.336199 7.499069 27 H 2.180251 3.011291 8.158642 11.990831 8.469035 28 H 5.300303 2.635897 8.915156 11.811504 8.119248 29 H 6.666300 7.627030 4.730047 8.286761 4.373915 30 H 5.808651 7.940724 4.372165 8.753398 5.245585 31 H 8.787020 10.740272 2.471529 2.484395 3.239757 32 H 2.827642 5.695841 4.194969 8.385999 5.196027 33 H 4.035936 6.542293 2.837930 6.705229 3.963402 34 H 7.055630 7.478827 3.840814 5.920607 2.052141 35 H 4.019967 5.080057 4.410837 8.109428 4.234601 36 H 7.457704 8.982320 2.695065 6.013525 2.636065 37 H 5.516312 7.816356 2.277259 6.787177 3.553352 38 H 8.546898 8.808314 4.385399 4.512477 2.082410 39 H 10.255463 10.769094 5.154638 2.707212 3.391062 16 17 18 19 20 16 N 0.000000 17 C 5.392768 0.000000 18 C 3.697774 3.556207 0.000000 19 C 5.099543 1.514562 2.344897 0.000000 20 C 4.393544 3.707274 1.545160 2.414744 0.000000 21 C 4.925199 2.514761 2.430175 1.538711 1.548833 22 C 1.380105 4.219597 2.477118 3.776912 3.085295 23 C 1.415289 6.457079 4.318584 6.046738 5.243780 24 C 2.674888 5.465964 2.470651 4.607490 3.697017 25 C 2.386245 6.417899 3.735626 5.751757 4.867621 26 H 8.804454 4.559980 6.705254 5.125022 7.405388 27 H 9.980884 4.668085 7.282365 5.097245 7.188288 28 H 10.174049 6.134409 6.836404 5.664055 7.140963 29 H 6.311817 4.484718 3.099873 3.118421 1.921395 30 H 6.515443 3.811240 4.255202 3.200073 2.943952 31 H 1.015187 5.688180 4.496965 5.605353 5.010669 32 H 6.218218 1.096580 4.368341 2.152880 4.177586 33 H 4.612230 1.092053 3.589464 2.141896 3.830503 34 H 4.383632 4.374783 1.094240 3.046838 2.143251 35 H 6.085075 2.165508 2.917279 1.096432 2.897472 36 H 4.028924 4.437918 2.200562 3.337711 1.095749 37 H 4.507156 2.581583 2.951999 2.185970 2.174957 38 H 3.757841 5.775540 2.580513 4.746923 3.850296 39 H 3.378180 7.365387 4.597282 6.664203 5.771026 21 22 23 24 25 21 C 0.000000 22 C 3.556746 0.000000 23 C 6.007426 2.521203 0.000000 24 C 4.743859 2.417928 2.431574 0.000000 25 C 5.850329 2.847734 1.456723 1.349571 0.000000 26 H 6.607757 7.884663 9.392285 8.070460 8.969631 27 H 6.014055 8.752203 10.911059 9.434177 10.571958 28 H 6.758578 8.997039 10.664859 8.589999 9.816181 29 H 2.315619 5.005095 7.106713 5.323082 6.579187 30 H 1.965853 5.215718 7.677887 6.532094 7.610004 31 H 5.342621 2.029864 2.073743 3.689980 3.307957 32 H 2.735105 5.024687 7.371979 6.429849 7.396452 33 H 2.775605 3.567502 5.755608 5.152429 5.930084 34 H 3.243022 3.335028 4.712865 2.461948 3.810781 35 H 2.157551 4.760182 6.935920 5.242864 6.476029 36 H 2.215761 2.865193 4.915640 3.734765 4.716885 37 H 1.088719 3.227496 5.746422 4.930864 5.857714 38 H 5.001595 3.359147 3.435413 1.085773 2.132894 39 H 6.829123 3.930396 2.189059 2.127198 1.082720 26 27 28 29 30 26 H 0.000000 27 H 3.781394 0.000000 28 H 4.265730 4.082886 0.000000 29 H 7.652821 6.666573 6.405835 0.000000 30 H 7.742168 6.136680 7.417556 2.544562 0.000000 31 H 9.258243 10.348234 10.876225 6.916497 6.779487 32 H 4.868567 4.161635 6.284051 4.626548 3.434135 33 H 5.241064 5.661212 7.149933 4.983479 4.168253 34 H 6.916891 7.601674 6.540928 3.190096 4.905930 35 H 4.770357 4.412535 4.661813 2.934090 3.373014 36 H 8.387819 8.144816 8.231336 2.570924 3.228253 37 H 7.048327 6.515385 7.679103 3.243361 2.179365 38 H 7.945475 9.335633 8.035653 5.182139 6.759592 39 H 9.563531 11.366568 10.307765 7.376841 8.590883 31 32 33 34 35 31 H 0.000000 32 H 6.418651 0.000000 33 H 4.781936 1.793340 0.000000 34 H 5.281638 5.181595 4.550020 0.000000 35 H 6.650651 2.528235 3.061018 3.290910 0.000000 36 H 4.559510 4.859142 4.342423 2.803290 3.940888 37 H 4.735266 2.721168 2.450410 3.932763 3.033030 38 H 4.772398 6.737645 5.654142 2.100464 5.171767 39 H 4.222520 8.371056 6.920120 4.473366 7.308938 36 37 38 39 36 H 0.000000 37 H 2.389499 0.000000 38 H 4.068177 5.402144 0.000000 39 H 5.642479 6.901095 2.490806 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.677414 -1.357045 -0.765205 2 15 0 -4.427712 0.082239 0.936189 3 8 0 -2.905044 -0.220146 0.388541 4 8 0 -1.093601 -1.400703 -0.917470 5 8 0 -2.959561 -2.762246 -0.056934 6 8 0 -5.094602 0.882488 -0.269888 7 8 0 -4.225147 1.248719 2.000645 8 8 0 1.408934 3.227526 0.767455 9 8 0 0.016573 2.914049 -1.456088 10 8 0 1.005036 0.083608 0.444586 11 8 0 -3.495441 -1.000509 -1.951237 12 8 0 -5.039962 -1.175765 1.438034 13 8 0 3.204133 0.122588 -1.657311 14 8 0 6.717904 -2.044403 0.308425 15 7 0 3.349646 0.202212 0.643560 16 7 0 4.945430 -0.935883 -0.622026 17 6 0 -0.337456 -0.316566 -1.510567 18 6 0 2.081164 0.941124 0.773093 19 6 0 0.118257 0.702899 -0.487377 20 6 0 1.945268 2.226600 -0.073431 21 6 0 0.911100 1.837839 -1.158900 22 6 0 3.786259 -0.186883 -0.625608 23 6 0 5.711832 -1.379170 0.482133 24 6 0 4.025266 -0.203374 1.780422 25 6 0 5.151283 -0.946877 1.755298 26 1 0 -3.594768 -2.627808 0.689773 27 1 0 -4.931494 0.412613 -1.117972 28 1 0 -4.416142 0.927368 2.899414 29 1 0 0.721915 3.675171 0.237708 30 1 0 0.328613 3.361119 -2.256582 31 1 0 5.279306 -1.214645 -1.539318 32 1 0 -0.943597 0.171439 -2.283181 33 1 0 0.535070 -0.791717 -1.963896 34 1 0 2.028621 1.236266 1.825467 35 1 0 -0.736844 1.136762 0.044345 36 1 0 2.906859 2.536997 -0.497297 37 1 0 1.425982 1.489273 -2.052604 38 1 0 3.577534 0.128749 2.712158 39 1 0 5.658699 -1.239002 2.666053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3665594 0.0886556 0.0833722 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2841.5057373394 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45520477 A.U. after 15 cycles Convg = 0.3918D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017019543 RMS 0.001806764 Step number 55 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.85D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00219 0.00272 0.00320 0.00451 Eigenvalues --- 0.00529 0.00551 0.01062 0.01161 0.01476 Eigenvalues --- 0.01727 0.02500 0.02600 0.02640 0.02682 Eigenvalues --- 0.02807 0.02831 0.02905 0.03166 0.03433 Eigenvalues --- 0.03588 0.04103 0.04283 0.04650 0.05205 Eigenvalues --- 0.05296 0.05544 0.05730 0.05934 0.06020 Eigenvalues --- 0.06371 0.06691 0.07042 0.07573 0.08004 Eigenvalues --- 0.08675 0.10560 0.12099 0.13732 0.14279 Eigenvalues --- 0.14472 0.14677 0.14957 0.15504 0.15912 Eigenvalues --- 0.15961 0.16000 0.16033 0.16158 0.16350 Eigenvalues --- 0.16388 0.16766 0.17513 0.17865 0.18447 Eigenvalues --- 0.19744 0.19936 0.20613 0.21742 0.22308 Eigenvalues --- 0.22444 0.22505 0.23114 0.23773 0.24547 Eigenvalues --- 0.24618 0.24954 0.25053 0.25531 0.27128 Eigenvalues --- 0.28224 0.28776 0.30854 0.33649 0.33825 Eigenvalues --- 0.34202 0.34312 0.34486 0.34813 0.36161 Eigenvalues --- 0.37470 0.39051 0.41760 0.44057 0.45345 Eigenvalues --- 0.48536 0.48947 0.49431 0.51068 0.51703 Eigenvalues --- 0.51796 0.52711 0.54646 0.57184 0.61013 Eigenvalues --- 0.61293 0.63170 0.65731 0.68702 0.77188 Eigenvalues --- 0.77521 0.78332 0.80581 0.91075 0.93522 Eigenvalues --- 0.94745 0.95352 0.99424 1.00373 1.02091 Eigenvalues --- 1.550031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.62965 0.37035 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.13023650 RMS(Int)= 0.00507906 Iteration 2 RMS(Cart)= 0.01104039 RMS(Int)= 0.00003826 Iteration 3 RMS(Cart)= 0.00007693 RMS(Int)= 0.00001306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09101 0.00545 0.00660 0.01384 0.02044 3.11145 R2 3.00790 -0.00466 0.00292 -0.01223 -0.00930 2.99860 R3 3.02111 -0.00299 -0.00437 0.00394 -0.00044 3.02067 R4 2.80480 0.00227 -0.00225 0.00245 0.00020 2.80500 R5 3.11081 -0.00557 -0.00619 0.00040 -0.00579 3.10502 R6 3.01159 -0.00176 -0.00122 0.00554 0.00432 3.01591 R7 3.00863 0.00248 -0.00054 0.01074 0.01020 3.01883 R8 2.80882 -0.00217 -0.00043 -0.00078 -0.00122 2.80760 R9 2.73774 0.00056 -0.00042 0.00110 0.00068 2.73842 R10 1.86990 -0.00550 0.00123 -0.00310 -0.00187 1.86804 R11 1.85793 0.00123 -0.00389 0.00342 -0.00048 1.85746 R12 1.83948 -0.00130 -0.00041 0.00042 0.00002 1.83950 R13 2.67020 0.00062 0.00125 -0.00276 -0.00151 2.66870 R14 1.84479 0.00071 0.00040 -0.00082 -0.00042 1.84437 R15 2.70351 -0.00133 -0.00066 0.00010 -0.00056 2.70296 R16 1.83024 0.00055 0.00028 -0.00003 0.00025 1.83048 R17 2.67335 -0.00006 -0.00007 0.00036 0.00029 2.67364 R18 2.69805 0.00180 0.00140 -0.00203 -0.00063 2.69741 R19 2.31370 -0.00095 -0.00029 0.00018 -0.00011 2.31359 R20 2.30275 -0.00063 0.00004 -0.00027 -0.00023 2.30252 R21 2.78491 -0.00003 -0.00131 0.00096 -0.00035 2.78456 R22 2.64076 0.00109 0.00042 0.00046 0.00088 2.64164 R23 2.61399 0.00006 -0.00003 -0.00016 -0.00019 2.61380 R24 2.60802 -0.00106 -0.00028 -0.00071 -0.00098 2.60704 R25 2.67451 -0.00067 -0.00104 0.00280 0.00177 2.67627 R26 1.91843 -0.00076 -0.00049 0.00064 0.00015 1.91857 R27 2.86211 0.00184 0.00066 0.00061 0.00126 2.86337 R28 2.07224 -0.00078 -0.00052 -0.00101 -0.00153 2.07071 R29 2.06368 -0.00043 0.00016 -0.00121 -0.00105 2.06263 R30 2.91993 0.00075 0.00046 -0.00153 -0.00107 2.91886 R31 2.06781 -0.00004 -0.00000 0.00004 0.00004 2.06785 R32 2.90774 0.00035 -0.00037 0.00169 0.00131 2.90905 R33 2.07196 0.00014 0.00063 0.00085 0.00149 2.07344 R34 2.92687 -0.00051 0.00036 -0.00077 -0.00040 2.92647 R35 2.07066 0.00074 0.00021 0.00063 0.00084 2.07150 R36 2.05738 0.00059 0.00046 0.00105 0.00151 2.05889 R37 2.75281 -0.00124 -0.00036 -0.00062 -0.00098 2.75183 R38 2.55032 -0.00037 -0.00017 0.00057 0.00040 2.55071 R39 2.05181 -0.00090 -0.00065 0.00083 0.00018 2.05200 R40 2.04604 -0.00078 -0.00061 0.00082 0.00021 2.04625 A1 1.79775 0.00537 -0.00302 0.00436 0.00130 1.79905 A2 1.84822 -0.00627 -0.00602 -0.00059 -0.00663 1.84159 A3 1.89650 0.00139 0.00620 -0.00615 0.00005 1.89656 A4 1.76591 0.00156 0.00460 -0.01397 -0.00937 1.75655 A5 2.06981 -0.00201 -0.00749 0.00714 -0.00035 2.06946 A6 2.05770 0.00000 0.00444 0.00840 0.01282 2.07052 A7 1.80034 -0.00073 0.00216 0.01430 0.01647 1.81682 A8 1.81246 0.00030 -0.00208 -0.00261 -0.00465 1.80782 A9 1.91544 -0.00128 0.00871 -0.01080 -0.00209 1.91335 A10 1.76330 0.00293 0.01062 -0.01249 -0.00187 1.76144 A11 2.10383 -0.00113 -0.01377 0.00246 -0.01133 2.09250 A12 2.03395 0.00012 -0.00404 0.00946 0.00539 2.03934 A13 2.08410 -0.01702 0.01844 -0.04253 -0.02409 2.06000 A14 2.13883 -0.00298 -0.00472 0.00028 -0.00444 2.13439 A15 1.90519 0.00218 0.01445 -0.01079 0.00366 1.90885 A16 1.92133 -0.00184 0.01205 -0.01751 -0.00546 1.91587 A17 1.92888 -0.00007 0.00284 -0.00122 0.00161 1.93049 A18 1.84316 -0.00061 -0.00100 -0.00442 -0.00543 1.83773 A19 1.89387 -0.00023 0.00032 -0.00109 -0.00077 1.89311 A20 1.94027 0.00050 -0.00017 0.00257 0.00239 1.94266 A21 2.08101 0.00252 -0.00084 0.00200 0.00117 2.08218 A22 2.08884 -0.00142 0.00064 -0.00093 -0.00027 2.08857 A23 2.10853 -0.00112 -0.00017 -0.00057 -0.00073 2.10780 A24 2.24828 -0.00011 -0.00052 0.00102 0.00051 2.24879 A25 2.00745 0.00015 0.00027 -0.00021 0.00007 2.00752 A26 2.02732 -0.00004 0.00030 -0.00105 -0.00075 2.02658 A27 1.96512 -0.00024 0.00327 -0.02575 -0.02249 1.94263 A28 1.91024 0.00056 -0.00142 0.00766 0.00621 1.91645 A29 1.83522 0.00007 0.00120 0.00392 0.00513 1.84035 A30 1.92064 -0.00012 -0.00153 0.00508 0.00353 1.92417 A31 1.91018 0.00008 -0.00145 0.00776 0.00631 1.91649 A32 1.92068 -0.00035 0.00002 0.00153 0.00151 1.92220 A33 1.90755 0.00046 -0.00057 0.00271 0.00214 1.90968 A34 1.88616 -0.00082 0.00017 -0.00106 -0.00088 1.88528 A35 1.92869 -0.00022 -0.00032 -0.00304 -0.00335 1.92533 A36 2.03161 0.00125 -0.00001 0.00050 0.00050 2.03211 A37 1.83496 -0.00058 0.00087 -0.00011 0.00076 1.83572 A38 1.87368 -0.00012 -0.00016 0.00071 0.00054 1.87423 A39 1.91335 -0.00021 0.00114 -0.00420 -0.00308 1.91027 A40 1.85957 -0.00037 0.00005 0.00028 0.00032 1.85989 A41 1.91716 -0.00001 -0.00144 0.00345 0.00199 1.91915 A42 1.93551 0.00168 0.00123 0.00834 0.00959 1.94511 A43 1.93833 -0.00062 0.00025 -0.01045 -0.01021 1.92811 A44 1.89824 -0.00045 -0.00130 0.00314 0.00187 1.90011 A45 1.87200 0.00007 0.00053 -0.00166 -0.00113 1.87086 A46 1.91923 -0.00080 -0.00016 -0.00101 -0.00117 1.91806 A47 1.94189 0.00010 -0.00128 0.00299 0.00171 1.94360 A48 1.80684 0.00094 0.00079 0.00034 0.00115 1.80799 A49 1.95025 -0.00026 0.00030 0.00067 0.00098 1.95123 A50 1.96704 -0.00001 -0.00000 -0.00160 -0.00160 1.96544 A51 1.90005 0.00027 -0.00072 0.00331 0.00259 1.90265 A52 1.95440 -0.00042 -0.00099 -0.00081 -0.00181 1.95258 A53 1.94553 0.00019 0.00006 -0.00034 -0.00028 1.94525 A54 1.79602 -0.00003 0.00059 0.00052 0.00110 1.79712 A55 1.94527 -0.00015 0.00033 -0.00425 -0.00392 1.94135 A56 1.91759 0.00012 0.00075 0.00155 0.00231 1.91990 A57 2.14883 0.00060 -0.00027 -0.00048 -0.00075 2.14808 A58 2.13969 -0.00105 -0.00008 0.00080 0.00072 2.14041 A59 1.99454 0.00046 0.00035 -0.00027 0.00008 1.99462 A60 2.10234 -0.00016 0.00008 -0.00074 -0.00067 2.10167 A61 2.21968 -0.00021 -0.00080 0.00214 0.00134 2.22102 A62 1.96117 0.00037 0.00072 -0.00140 -0.00068 1.96049 A63 2.15766 0.00041 -0.00021 0.00088 0.00068 2.15834 A64 1.99783 -0.00011 0.00009 0.00018 0.00028 1.99811 A65 2.12769 -0.00030 0.00011 -0.00106 -0.00095 2.12674 A66 2.09534 -0.00001 -0.00013 0.00033 0.00019 2.09553 A67 2.06551 0.00010 0.00002 0.00050 0.00052 2.06602 A68 2.12234 -0.00009 0.00011 -0.00085 -0.00074 2.12159 D1 -3.07235 0.00101 0.09366 -0.16252 -0.06883 -3.14117 D2 -1.22540 0.00264 0.09570 -0.17633 -0.08065 -1.30604 D3 1.00103 -0.00053 0.10104 -0.17024 -0.06921 0.93182 D4 -1.22320 -0.00496 -0.06877 -0.05618 -0.12492 -1.34812 D5 -3.13259 -0.00033 -0.06289 -0.05243 -0.11531 3.03529 D6 0.87105 -0.00025 -0.06745 -0.05658 -0.12406 0.74699 D7 0.47976 -0.00031 -0.04488 0.19508 0.15017 0.62992 D8 2.34976 0.00420 -0.04831 0.19460 0.14635 2.49611 D9 -1.64635 0.00287 -0.05111 0.19805 0.14691 -1.49943 D10 -1.28605 0.00379 -0.01903 0.03979 0.02074 -1.26532 D11 -3.11982 0.00078 -0.03051 0.04947 0.01898 -3.10084 D12 0.97705 0.00116 -0.02921 0.04573 0.01652 0.99358 D13 0.84598 -0.00205 -0.15779 0.03843 -0.11934 0.72664 D14 2.71722 -0.00104 -0.15605 0.03580 -0.12030 2.59691 D15 -1.29610 0.00102 -0.16212 0.03906 -0.12302 -1.41912 D16 -1.95891 0.00085 0.04685 0.02382 0.07067 -1.88824 D17 2.46259 0.00062 0.04176 0.01324 0.05499 2.51758 D18 0.14945 -0.00048 0.05394 0.01383 0.06778 0.21723 D19 1.58317 0.00056 -0.00990 0.16297 0.15307 1.73624 D20 -0.55883 0.00047 -0.00914 0.16861 0.15949 -0.39934 D21 -2.62145 0.00056 -0.00911 0.16087 0.15174 -2.46971 D22 -2.37245 -0.00043 0.00323 -0.02024 -0.01702 -2.38946 D23 -0.41899 0.00032 0.00435 -0.02118 -0.01683 -0.43582 D24 1.77297 -0.00021 0.00330 -0.02183 -0.01853 1.75443 D25 -2.59061 -0.00038 -0.00039 -0.00008 -0.00048 -2.59110 D26 1.71853 -0.00027 -0.00014 -0.00221 -0.00234 1.71618 D27 -0.43774 -0.00026 -0.00043 -0.00339 -0.00382 -0.44156 D28 -2.28333 -0.00107 -0.00482 0.01241 0.00759 -2.27574 D29 -0.05673 0.00024 -0.00510 0.01416 0.00906 -0.04767 D30 1.98867 -0.00051 -0.00537 0.01269 0.00733 1.99601 D31 2.44279 0.00120 0.00433 -0.00580 -0.00147 2.44132 D32 0.34726 -0.00047 0.00219 -0.01363 -0.01143 0.33582 D33 -1.70595 0.00028 0.00445 -0.01931 -0.01488 -1.72083 D34 1.19358 -0.00030 -0.00907 0.00850 -0.00056 1.19301 D35 -0.94848 -0.00049 -0.00883 0.00734 -0.00149 -0.94998 D36 -3.01910 -0.00064 -0.00925 0.00624 -0.00301 -3.02211 D37 -1.84374 -0.00003 -0.00527 0.00299 -0.00227 -1.84601 D38 2.29739 -0.00023 -0.00503 0.00183 -0.00321 2.29418 D39 0.22677 -0.00038 -0.00545 0.00073 -0.00472 0.22205 D40 0.07631 0.00007 0.00645 -0.00894 -0.00249 0.07382 D41 -3.08166 0.00028 0.00608 -0.00565 0.00042 -3.08123 D42 3.11242 -0.00021 0.00266 -0.00339 -0.00073 3.11169 D43 -0.04555 0.00000 0.00229 -0.00010 0.00219 -0.04337 D44 3.07492 0.00004 -0.00353 0.00451 0.00098 3.07591 D45 -0.07010 -0.00005 -0.00464 0.00733 0.00269 -0.06741 D46 0.03929 0.00009 0.00038 -0.00125 -0.00087 0.03842 D47 -3.10573 0.00000 -0.00073 0.00157 0.00084 -3.10490 D48 -3.12684 0.00013 -0.00642 0.01124 0.00482 -3.12202 D49 0.03103 -0.00009 -0.00605 0.00799 0.00194 0.03297 D50 -0.00326 0.00008 0.00133 -0.00604 -0.00472 -0.00798 D51 -3.12857 -0.00014 0.00170 -0.00930 -0.00760 -3.13618 D52 3.13614 -0.00002 0.00502 -0.00975 -0.00472 3.13142 D53 -0.00623 0.00012 0.00628 -0.01284 -0.00656 -0.01280 D54 0.01274 0.00003 -0.00280 0.00770 0.00490 0.01764 D55 -3.12964 0.00017 -0.00154 0.00460 0.00306 -3.12658 D56 1.09711 -0.00029 0.01179 -0.01187 -0.00008 1.09704 D57 -3.13752 0.00012 0.01330 -0.00911 0.00418 -3.13335 D58 -1.02466 0.00027 0.01266 -0.00654 0.00608 -1.01858 D59 -3.04992 0.00017 0.01111 -0.01625 -0.00511 -3.05503 D60 -1.00138 0.00059 0.01263 -0.01349 -0.00085 -1.00223 D61 1.11149 0.00073 0.01199 -0.01092 0.00105 1.11254 D62 -0.93721 -0.00028 0.00926 -0.00618 0.00311 -0.93411 D63 1.11133 0.00013 0.01077 -0.00342 0.00736 1.11869 D64 -3.05899 0.00028 0.01013 -0.00086 0.00926 -3.04972 D65 1.77806 -0.00051 0.00629 -0.01084 -0.00455 1.77351 D66 -0.25106 -0.00007 0.00588 -0.00916 -0.00328 -0.25434 D67 -2.37255 -0.00049 0.00523 -0.00781 -0.00258 -2.37513 D68 -2.35196 0.00034 0.00567 -0.00774 -0.00207 -2.35403 D69 1.90211 0.00077 0.00526 -0.00607 -0.00080 1.90131 D70 -0.21938 0.00035 0.00462 -0.00471 -0.00010 -0.21948 D71 -0.30254 0.00027 0.00665 -0.00706 -0.00041 -0.30294 D72 -2.33165 0.00070 0.00625 -0.00539 0.00086 -2.33079 D73 1.83004 0.00028 0.00560 -0.00404 0.00156 1.83160 D74 -2.56041 0.00095 0.00281 0.00650 0.00932 -2.55109 D75 -0.48435 0.00057 0.00165 0.00733 0.00898 -0.47537 D76 1.56974 0.00063 0.00302 0.00746 0.01048 1.58022 D77 1.64161 0.00050 0.00072 0.00677 0.00749 1.64910 D78 -2.56551 0.00012 -0.00044 0.00760 0.00715 -2.55836 D79 -0.51143 0.00018 0.00092 0.00773 0.00866 -0.50277 D80 -0.49474 0.00050 0.00048 0.01235 0.01282 -0.48192 D81 1.58133 0.00012 -0.00068 0.01318 0.01248 1.59381 D82 -2.64777 0.00017 0.00069 0.01331 0.01399 -2.63379 D83 0.47686 -0.00015 -0.00620 0.00715 0.00094 0.47780 D84 -1.56091 -0.00025 -0.00523 0.00335 -0.00189 -1.56280 D85 2.64876 -0.00012 -0.00629 0.00728 0.00099 2.64975 D86 2.47231 0.00006 -0.00527 0.00499 -0.00028 2.47204 D87 0.43455 -0.00004 -0.00430 0.00119 -0.00311 0.43144 D88 -1.63897 0.00010 -0.00535 0.00512 -0.00023 -1.63920 D89 -1.70069 0.00033 -0.00440 0.00517 0.00077 -1.69992 D90 2.54472 0.00023 -0.00343 0.00137 -0.00206 2.54267 D91 0.47121 0.00037 -0.00448 0.00530 0.00082 0.47203 D92 3.13598 0.00012 -0.00149 0.00687 0.00538 3.14137 D93 -0.00784 0.00004 -0.00046 -0.00062 -0.00108 -0.00892 D94 -0.00476 -0.00003 -0.00285 0.01023 0.00738 0.00262 D95 3.13460 -0.00011 -0.00181 0.00273 0.00092 3.13551 D96 -0.01179 -0.00010 -0.00003 -0.00434 -0.00437 -0.01616 D97 3.13211 -0.00001 -0.00109 0.00340 0.00231 3.13441 D98 3.13348 -0.00000 0.00116 -0.00736 -0.00620 3.12728 D99 -0.00581 0.00008 0.00010 0.00038 0.00047 -0.00533 Item Value Threshold Converged? Maximum Force 0.017020 0.002500 NO RMS Force 0.001807 0.001667 NO Maximum Displacement 0.597019 0.010000 NO RMS Displacement 0.127627 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.820187 0.000000 3 O 1.646509 1.643104 0.000000 4 O 1.586791 4.085549 2.532048 0.000000 5 O 1.598470 3.377545 2.583435 2.451509 0.000000 6 O 3.320558 1.595951 2.554242 4.619440 4.268648 7 O 4.102261 1.597495 2.546459 5.044464 4.702526 8 O 6.414142 6.933167 5.753310 5.501709 7.546040 9 O 5.147866 5.918657 4.803863 4.488128 6.607367 10 O 4.198792 5.691726 4.116350 2.883004 4.968683 11 O 1.484341 3.165727 2.545300 2.640845 2.651840 12 O 3.217656 1.485719 2.558733 4.609278 3.049745 13 O 6.123334 8.188643 6.587001 4.612896 6.973196 14 O 9.483215 11.571830 9.951916 7.917068 9.700849 15 N 6.428027 8.041029 6.471220 4.953773 7.049469 16 N 7.638055 9.737764 8.102163 6.053376 8.123988 17 C 2.659823 4.815345 3.267585 1.449109 3.853682 18 C 5.571506 6.847584 5.348824 4.268292 6.377961 19 C 3.538809 4.974577 3.448696 2.447727 4.703099 20 C 5.951119 7.045259 5.653424 4.790727 7.055488 21 C 4.862129 6.152962 4.761573 3.811591 6.148341 22 C 6.583286 8.551774 6.930621 5.025526 7.247585 23 C 8.496108 10.478563 8.864424 6.931942 8.803647 24 C 7.319581 8.802631 7.278997 5.885340 7.722892 25 C 8.278292 9.953327 8.400859 6.788167 8.550355 26 H 2.140181 2.900684 2.568470 3.248201 0.988523 27 H 2.840978 2.138803 2.571807 4.144606 3.931861 28 H 4.633769 2.143420 3.114412 5.562046 4.944589 29 H 6.247213 6.598584 5.536580 5.502688 7.515852 30 H 5.825070 6.692341 5.621573 5.154676 7.321666 31 H 7.975362 10.238210 8.597630 6.397017 8.476444 32 H 2.726280 4.693231 3.355114 2.092038 4.157407 33 H 3.436607 5.833062 4.270054 2.033151 4.389098 34 H 6.053517 6.961674 5.577290 4.891524 6.759032 35 H 3.339409 4.151208 2.767259 2.703028 4.561563 36 H 6.861183 8.095344 6.686042 5.617133 7.962999 37 H 5.166744 6.818461 5.383015 4.002227 6.429247 38 H 7.387309 8.550407 7.122997 6.081890 7.752631 39 H 9.065636 10.627698 9.121767 7.623418 9.218707 6 7 8 9 10 6 O 0.000000 7 O 2.462774 0.000000 8 O 7.214323 6.521269 0.000000 9 O 5.691683 5.922420 2.638067 0.000000 10 O 6.338155 5.901602 3.181128 3.548769 0.000000 11 O 2.932977 4.570593 7.082612 5.306839 5.232410 12 O 2.667912 2.627353 8.154008 7.246546 6.517367 13 O 8.460477 8.606445 4.332412 4.245043 3.043608 14 O 12.267623 11.902043 7.498170 8.522532 6.099513 15 N 8.666558 8.149627 3.595378 4.781465 2.357781 16 N 10.269136 10.100726 5.637535 6.310874 4.210335 17 C 5.026498 5.555972 4.565053 3.265995 2.402883 18 C 7.430791 6.828983 2.381101 3.621677 1.414828 19 C 5.314064 5.273766 3.101774 2.418754 1.427409 20 C 7.320573 6.947230 1.412213 2.468741 2.395719 21 C 6.213273 6.305776 2.425104 1.430343 2.379102 22 C 9.021508 8.865401 4.388992 4.952943 2.995471 23 C 11.169338 10.752045 6.311470 7.392243 4.931737 24 C 9.601312 8.813781 4.429331 6.019967 3.317437 25 C 10.771615 10.052433 5.690791 7.181299 4.472519 26 H 3.977583 4.209626 7.943305 7.083731 5.558240 27 H 0.982923 3.282655 7.220193 5.454634 6.134387 28 H 3.260695 0.973420 7.053556 6.722495 6.339157 29 H 6.687848 6.174537 0.976000 1.980536 3.610057 30 H 6.300328 6.749156 3.208790 0.968651 4.300287 31 H 10.671748 10.710052 6.330806 6.692695 4.889062 32 H 4.553251 5.505409 4.930681 3.047606 3.352804 33 H 6.050058 6.619852 4.948525 3.800630 2.606548 34 H 7.679396 6.724007 2.336814 4.197318 2.067382 35 H 4.529663 4.259905 3.093727 2.447277 2.076204 36 H 8.298347 8.024162 2.079345 3.065422 3.244653 37 H 6.782885 7.153910 3.313216 2.091159 2.899864 38 H 9.445742 8.395240 4.249772 6.146936 3.431177 39 H 11.542342 10.658486 6.448090 8.126728 5.326205 11 12 13 14 15 11 O 0.000000 12 O 3.648393 0.000000 13 O 6.708468 9.035511 0.000000 14 O 10.431180 12.084082 4.572517 0.000000 15 N 7.401963 8.828380 2.306737 4.063364 0.000000 16 N 8.463293 10.401698 2.285600 2.288572 2.333141 17 C 3.207266 5.650173 3.565054 7.477473 4.296756 18 C 6.523672 7.766788 2.800473 5.534758 1.473525 19 C 4.271475 5.996179 3.346425 7.190112 3.459404 20 C 6.613662 8.174375 2.922819 6.418424 2.565785 21 C 5.294008 7.315506 2.909109 7.139337 3.445591 22 C 7.381150 9.323323 1.224299 3.594055 1.397893 23 C 9.467826 11.054551 3.623204 1.218438 2.848183 24 C 8.434521 9.474645 3.548995 3.578831 1.383162 25 C 9.387173 10.532237 4.072070 2.398605 2.409319 26 H 3.057878 2.229341 7.796060 10.480756 7.708664 27 H 2.103295 3.045900 7.993270 11.895682 8.431939 28 H 5.251936 2.654472 9.180164 12.198602 8.530636 29 H 6.740423 7.915231 4.728266 8.285063 4.371969 30 H 5.806629 8.026632 4.376079 8.754924 5.243633 31 H 8.673850 10.888989 2.471794 2.483945 3.239966 32 H 2.739519 5.636865 4.189246 8.375381 5.194017 33 H 3.929668 6.556071 2.837674 6.693584 3.960875 34 H 7.109690 7.861193 3.842126 5.921373 2.052572 35 H 4.085623 5.293715 4.410170 8.112615 4.241746 36 H 7.447869 9.224166 2.701165 6.018525 2.637172 37 H 5.456649 7.911481 2.281711 6.791416 3.555940 38 H 8.581267 9.217833 4.385391 4.512388 2.082579 39 H 10.246278 11.137333 5.154811 2.708464 3.391256 16 17 18 19 20 16 N 0.000000 17 C 5.385020 0.000000 18 C 3.697995 3.555576 0.000000 19 C 5.097092 1.515231 2.346663 0.000000 20 C 4.395024 3.711819 1.544595 2.416178 0.000000 21 C 4.926730 2.524164 2.430659 1.539405 1.548620 22 C 1.379585 4.213796 2.478202 3.775106 3.087477 23 C 1.416223 6.448983 4.319252 6.045521 5.245717 24 C 2.674231 5.461316 2.470208 4.608471 3.695397 25 C 2.386044 6.412528 3.735719 5.752650 4.866792 26 H 8.936495 4.605941 6.938823 5.284668 7.607272 27 H 9.860836 4.506027 7.280271 5.035746 7.149065 28 H 10.517758 6.213296 7.252993 5.895329 7.518898 29 H 6.308490 4.496893 3.100527 3.126065 1.916785 30 H 6.516531 3.828458 4.253193 3.202102 2.940641 31 H 1.015266 5.677610 4.497501 5.600952 5.014412 32 H 6.210742 1.095771 4.372028 2.155414 4.188735 33 H 4.605853 1.091495 3.592651 2.146649 3.843085 34 H 4.384091 4.373825 1.094259 3.049446 2.143181 35 H 6.087813 2.159352 2.927701 1.097218 2.907403 36 H 4.032097 4.441835 2.201097 3.338225 1.096193 37 H 4.510971 2.588492 2.954666 2.184388 2.177047 38 H 3.757311 5.772175 2.580203 4.749342 3.848535 39 H 3.378520 7.359384 4.596656 6.664921 5.769487 21 22 23 24 25 21 C 0.000000 22 C 3.558671 0.000000 23 C 6.009538 2.521887 0.000000 24 C 4.743765 2.417739 2.431435 0.000000 25 C 5.851050 2.847884 1.456206 1.349780 0.000000 26 H 6.747520 8.028680 9.558556 8.317989 9.195970 27 H 5.906850 8.641035 10.833708 9.442569 10.558846 28 H 7.006346 9.333221 11.062841 9.063489 10.278034 29 H 2.312297 5.002843 7.104858 5.320887 6.576350 30 H 1.965175 5.216932 7.678941 6.528741 7.607683 31 H 5.345123 2.029505 2.074180 3.689356 3.307550 32 H 2.749897 5.020154 7.364598 6.427772 7.392588 33 H 2.795414 3.564907 5.747184 5.147865 5.923976 34 H 3.243350 3.336431 4.713559 2.461661 3.810745 35 H 2.160121 4.763852 6.940942 5.252455 6.484713 36 H 2.214776 2.868818 4.919609 3.733860 4.716742 37 H 1.089518 3.231504 5.751093 4.933236 5.860998 38 H 5.001554 3.359387 3.434926 1.085870 2.132610 39 H 6.829293 3.930638 2.189012 2.127045 1.082831 26 27 28 29 30 26 H 0.000000 27 H 3.830844 0.000000 28 H 4.320179 4.085289 0.000000 29 H 7.882460 6.695571 6.800235 0.000000 30 H 7.842557 5.987852 7.585350 2.532708 0.000000 31 H 9.344909 10.183149 11.174433 6.914656 6.783574 32 H 4.849760 3.919868 6.277210 4.647861 3.462766 33 H 5.252456 5.463164 7.242847 5.000306 4.196461 34 H 7.198828 7.663867 7.038222 3.193604 4.903126 35 H 4.958115 4.416783 4.900961 2.954811 3.374428 36 H 8.573087 8.072416 8.609802 2.561246 3.222845 37 H 7.138212 6.337356 7.879572 3.238363 2.179205 38 H 8.235467 9.398097 8.562871 5.181844 6.755704 39 H 9.809860 11.381307 10.801668 7.373740 8.587677 31 32 33 34 35 31 H 0.000000 32 H 6.407704 0.000000 33 H 4.772783 1.793169 0.000000 34 H 5.282589 5.186018 4.551384 0.000000 35 H 6.650297 2.523636 3.059596 3.304197 0.000000 36 H 4.566294 4.869198 4.355627 2.804746 3.949547 37 H 4.739891 2.730049 2.472194 3.935328 3.031607 38 H 4.771891 6.737737 5.650358 2.099986 5.183945 39 H 4.222708 8.366663 6.912717 4.472279 7.317781 36 37 38 39 36 H 0.000000 37 H 2.390656 0.000000 38 H 4.067175 5.404565 0.000000 39 H 5.641870 6.904097 2.489562 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.666331 -1.345670 -0.676640 2 15 0 -4.604738 0.062082 0.811401 3 8 0 -3.022164 -0.221438 0.472481 4 8 0 -1.080035 -1.331595 -0.713671 5 8 0 -2.932942 -2.762318 0.014108 6 8 0 -5.137974 0.861450 -0.462855 7 8 0 -4.551784 1.229422 1.900667 8 8 0 1.547987 3.257815 0.802776 9 8 0 0.076851 2.955516 -1.366043 10 8 0 1.079364 0.123816 0.523456 11 8 0 -3.408393 -1.008311 -1.917124 12 8 0 -5.262881 -1.206159 1.218558 13 8 0 3.203024 0.098426 -1.656676 14 8 0 6.744366 -2.114694 0.205826 15 7 0 3.433186 0.200848 0.636264 16 7 0 4.962873 -0.978102 -0.672811 17 6 0 -0.330458 -0.284955 -1.378951 18 6 0 2.183312 0.963038 0.804072 19 6 0 0.174301 0.745069 -0.388903 20 6 0 2.039029 2.243234 -0.048017 21 6 0 0.961213 1.864833 -1.093649 22 6 0 3.817986 -0.208922 -0.643627 23 6 0 5.759774 -1.426228 0.408770 24 6 0 4.143452 -0.203590 1.752099 25 6 0 5.255827 -0.966010 1.695150 26 1 0 -3.712409 -2.691147 0.617882 27 1 0 -4.773273 0.461030 -1.283095 28 1 0 -4.795053 0.889166 2.779640 29 1 0 0.862193 3.719363 0.283896 30 1 0 0.370305 3.392801 -2.179031 31 1 0 5.255380 -1.277845 -1.597667 32 1 0 -0.957250 0.194874 -2.138957 33 1 0 0.514578 -0.788412 -1.852033 34 1 0 2.171965 1.266913 1.855231 35 1 0 -0.663624 1.191992 0.160669 36 1 0 2.989841 2.534478 -0.509290 37 1 0 1.436599 1.500389 -2.003725 38 1 0 3.734963 0.144448 2.696091 39 1 0 5.789436 -1.257705 2.591084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3747435 0.0861304 0.0803508 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2828.3240928437 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45703646 A.U. after 12 cycles Convg = 0.9634D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013854383 RMS 0.001581655 Step number 56 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 5.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00219 0.00300 0.00321 0.00412 Eigenvalues --- 0.00550 0.00678 0.00886 0.01152 0.01452 Eigenvalues --- 0.01724 0.02491 0.02599 0.02640 0.02682 Eigenvalues --- 0.02755 0.02809 0.02841 0.03078 0.03257 Eigenvalues --- 0.03552 0.04056 0.04283 0.04621 0.05265 Eigenvalues --- 0.05297 0.05526 0.05725 0.05939 0.06025 Eigenvalues --- 0.06398 0.06676 0.07168 0.07625 0.08008 Eigenvalues --- 0.08670 0.10556 0.11971 0.13771 0.14195 Eigenvalues --- 0.14460 0.14648 0.14962 0.15101 0.15907 Eigenvalues --- 0.15975 0.15994 0.16034 0.16144 0.16253 Eigenvalues --- 0.16392 0.16751 0.17556 0.17900 0.18462 Eigenvalues --- 0.19744 0.19977 0.20697 0.21526 0.22186 Eigenvalues --- 0.22299 0.22501 0.22954 0.23767 0.24293 Eigenvalues --- 0.24578 0.24905 0.25063 0.25525 0.27163 Eigenvalues --- 0.28204 0.28762 0.30839 0.33648 0.33832 Eigenvalues --- 0.34197 0.34309 0.34438 0.34791 0.36061 Eigenvalues --- 0.37425 0.38882 0.41758 0.43921 0.45483 Eigenvalues --- 0.48537 0.48955 0.49328 0.51062 0.51643 Eigenvalues --- 0.51770 0.52567 0.54474 0.56917 0.61027 Eigenvalues --- 0.61255 0.61773 0.64107 0.65962 0.74938 Eigenvalues --- 0.77347 0.78183 0.81290 0.90791 0.93537 Eigenvalues --- 0.94787 0.95224 0.99202 0.99957 1.02159 Eigenvalues --- 1.491071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.16936 -0.46020 0.29084 Cosine: 0.996 > 0.840 Length: 0.886 GDIIS step was calculated using 3 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.10247574 RMS(Int)= 0.00573265 Iteration 2 RMS(Cart)= 0.01614149 RMS(Int)= 0.00017309 Iteration 3 RMS(Cart)= 0.00024410 RMS(Int)= 0.00007524 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11145 -0.00022 0.00864 0.02573 0.03437 3.14583 R2 2.99860 -0.00294 0.00072 -0.01664 -0.01592 2.98268 R3 3.02067 -0.00415 -0.00351 -0.01129 -0.01480 3.00587 R4 2.80500 0.00306 -0.00173 0.00752 0.00578 2.81078 R5 3.10502 -0.00249 -0.00584 -0.00496 -0.01080 3.09422 R6 3.01591 -0.00374 -0.00022 0.00274 0.00252 3.01843 R7 3.01883 -0.00037 0.00130 0.00669 0.00799 3.02682 R8 2.80760 -0.00129 -0.00055 0.00021 -0.00033 2.80727 R9 2.73842 0.00077 -0.00021 0.00488 0.00467 2.74309 R10 1.86804 -0.00486 0.00065 -0.00510 -0.00445 1.86359 R11 1.85746 0.00239 -0.00314 0.00892 0.00578 1.86324 R12 1.83950 -0.00125 -0.00032 -0.00103 -0.00134 1.83815 R13 2.66870 0.00141 0.00073 0.00052 0.00125 2.66995 R14 1.84437 0.00108 0.00024 0.00196 0.00220 1.84657 R15 2.70296 -0.00111 -0.00061 -0.00311 -0.00373 2.69923 R16 1.83048 0.00046 0.00026 0.00074 0.00100 1.83148 R17 2.67364 -0.00013 -0.00001 -0.00296 -0.00294 2.67070 R18 2.69741 0.00151 0.00099 0.00191 0.00284 2.70025 R19 2.31359 -0.00067 -0.00025 0.00024 -0.00001 2.31358 R20 2.30252 -0.00062 -0.00001 -0.00051 -0.00052 2.30200 R21 2.78456 -0.00026 -0.00109 0.00028 -0.00081 2.78375 R22 2.64164 0.00084 0.00047 0.00123 0.00171 2.64334 R23 2.61380 0.00005 -0.00005 -0.00007 -0.00011 2.61368 R24 2.60704 -0.00090 -0.00038 -0.00261 -0.00300 2.60403 R25 2.67627 -0.00098 -0.00052 0.00165 0.00112 2.67740 R26 1.91857 -0.00082 -0.00036 -0.00054 -0.00090 1.91767 R27 2.86337 0.00123 0.00073 0.00601 0.00674 2.87011 R28 2.07071 -0.00054 -0.00066 -0.00196 -0.00263 2.06808 R29 2.06263 -0.00002 -0.00006 -0.00167 -0.00173 2.06090 R30 2.91886 0.00070 0.00018 -0.00215 -0.00189 2.91697 R31 2.06785 -0.00013 0.00000 -0.00068 -0.00068 2.06717 R32 2.90905 -0.00012 -0.00007 0.00172 0.00155 2.91060 R33 2.07344 0.00031 0.00075 0.00088 0.00163 2.07507 R34 2.92647 -0.00033 0.00022 0.00098 0.00123 2.92770 R35 2.07150 0.00058 0.00031 0.00270 0.00301 2.07452 R36 2.05889 0.00012 0.00062 0.00183 0.00245 2.06134 R37 2.75183 -0.00099 -0.00045 -0.00235 -0.00279 2.74904 R38 2.55071 -0.00055 -0.00007 -0.00001 -0.00008 2.55064 R39 2.05200 -0.00097 -0.00048 -0.00095 -0.00143 2.05057 R40 2.04625 -0.00085 -0.00045 -0.00076 -0.00121 2.04504 A1 1.79905 0.00478 -0.00215 0.02770 0.02557 1.82462 A2 1.84159 -0.00525 -0.00585 -0.00437 -0.01024 1.83134 A3 1.89656 -0.00009 0.00487 -0.02178 -0.01683 1.87973 A4 1.75655 0.00237 0.00203 -0.00276 -0.00070 1.75585 A5 2.06946 -0.00192 -0.00594 -0.00604 -0.01193 2.05753 A6 2.07052 0.00029 0.00565 0.01102 0.01663 2.08714 A7 1.81682 -0.00250 0.00449 -0.00313 0.00138 1.81820 A8 1.80782 0.00034 -0.00242 -0.00663 -0.00907 1.79875 A9 1.91335 0.00001 0.00648 0.00641 0.01289 1.92624 A10 1.76144 0.00397 0.00803 0.01632 0.02437 1.78581 A11 2.09250 -0.00064 -0.01273 -0.01555 -0.02828 2.06421 A12 2.03934 -0.00113 -0.00226 0.00274 0.00054 2.03989 A13 2.06000 -0.01385 0.01040 -0.05460 -0.04420 2.01580 A14 2.13439 -0.00387 -0.00446 -0.00077 -0.00523 2.12916 A15 1.90885 0.00001 0.01197 0.02429 0.03626 1.94511 A16 1.91587 -0.00225 0.00854 -0.03338 -0.02485 1.89103 A17 1.93049 -0.00027 0.00250 -0.00538 -0.00288 1.92762 A18 1.83773 0.00081 -0.00171 0.00073 -0.00098 1.83675 A19 1.89311 -0.00015 0.00012 -0.00131 -0.00118 1.89192 A20 1.94266 0.00032 0.00027 0.00753 0.00727 1.94993 A21 2.08218 0.00202 -0.00046 0.00148 0.00099 2.08318 A22 2.08857 -0.00118 0.00046 -0.00044 -0.00001 2.08856 A23 2.10780 -0.00086 -0.00026 -0.00213 -0.00242 2.10538 A24 2.24879 -0.00023 -0.00032 -0.00082 -0.00115 2.24764 A25 2.00752 0.00019 0.00023 0.00150 0.00176 2.00928 A26 2.02658 0.00004 0.00011 -0.00063 -0.00049 2.02609 A27 1.94263 0.00032 -0.00124 -0.00437 -0.00561 1.93702 A28 1.91645 0.00002 -0.00006 0.00246 0.00238 1.91883 A29 1.84035 0.00031 0.00181 -0.00143 0.00039 1.84075 A30 1.92417 -0.00029 -0.00060 0.00192 0.00132 1.92549 A31 1.91649 -0.00005 -0.00007 0.00440 0.00435 1.92083 A32 1.92220 -0.00029 0.00027 -0.00318 -0.00290 1.91930 A33 1.90968 0.00024 -0.00008 0.00513 0.00509 1.91478 A34 1.88528 -0.00072 -0.00001 -0.00148 -0.00167 1.88360 A35 1.92533 -0.00007 -0.00082 -0.00808 -0.00884 1.91649 A36 2.03211 0.00121 0.00008 0.00272 0.00288 2.03499 A37 1.83572 -0.00054 0.00081 -0.00040 0.00039 1.83611 A38 1.87423 -0.00015 -0.00003 0.00127 0.00123 1.87546 A39 1.91027 -0.00003 0.00037 -0.00289 -0.00255 1.90772 A40 1.85989 -0.00011 0.00010 0.00539 0.00513 1.86502 A41 1.91915 -0.00019 -0.00079 -0.00502 -0.00576 1.91339 A42 1.94511 0.00090 0.00259 0.00977 0.01257 1.95768 A43 1.92811 -0.00025 -0.00153 -0.01200 -0.01367 1.91445 A44 1.90011 -0.00033 -0.00070 0.00527 0.00465 1.90476 A45 1.87086 -0.00011 0.00022 -0.00181 -0.00160 1.86926 A46 1.91806 -0.00050 -0.00033 0.00020 -0.00012 1.91793 A47 1.94360 0.00005 -0.00072 -0.00033 -0.00108 1.94252 A48 1.80799 0.00079 0.00081 0.00469 0.00538 1.81337 A49 1.95123 -0.00014 0.00040 0.00106 0.00156 1.95279 A50 1.96544 -0.00006 -0.00027 -0.00344 -0.00367 1.96177 A51 1.90265 0.00013 -0.00013 0.00627 0.00634 1.90899 A52 1.95258 -0.00021 -0.00109 -0.00578 -0.00684 1.94575 A53 1.94525 0.00011 -0.00000 -0.00111 -0.00118 1.94408 A54 1.79712 -0.00012 0.00065 0.00383 0.00413 1.80125 A55 1.94135 0.00004 -0.00040 -0.00476 -0.00513 1.93622 A56 1.91990 0.00004 0.00098 0.00181 0.00295 1.92285 A57 2.14808 0.00060 -0.00034 -0.00219 -0.00253 2.14555 A58 2.14041 -0.00100 0.00006 0.00039 0.00046 2.14087 A59 1.99462 0.00040 0.00028 0.00183 0.00209 1.99671 A60 2.10167 -0.00015 -0.00005 -0.00126 -0.00131 2.10036 A61 2.22102 -0.00035 -0.00040 0.00097 0.00057 2.22158 A62 1.96049 0.00050 0.00045 0.00031 0.00074 1.96124 A63 2.15834 0.00022 -0.00005 0.00093 0.00088 2.15922 A64 1.99811 -0.00006 0.00012 0.00089 0.00101 1.99912 A65 2.12674 -0.00016 -0.00008 -0.00183 -0.00191 2.12483 A66 2.09553 -0.00004 -0.00007 0.00007 -0.00001 2.09552 A67 2.06602 0.00009 0.00011 0.00104 0.00115 2.06717 A68 2.12159 -0.00005 -0.00004 -0.00116 -0.00121 2.12039 D1 -3.14117 0.00192 0.06190 -0.12188 -0.05997 3.08205 D2 -1.30604 0.00451 0.06149 -0.11655 -0.05517 -1.36121 D3 0.93182 0.00141 0.06763 -0.11939 -0.05167 0.88015 D4 -1.34812 -0.00314 -0.07517 0.00254 -0.07257 -1.42068 D5 3.03529 0.00038 -0.06892 0.00034 -0.06860 2.96669 D6 0.74699 -0.00072 -0.07398 -0.00771 -0.08172 0.66526 D7 0.62992 -0.00119 -0.00981 0.01476 0.00488 0.63481 D8 2.49611 0.00330 -0.01315 0.04235 0.02922 2.52533 D9 -1.49943 0.00302 -0.01525 0.03974 0.02454 -1.47489 D10 -1.26532 0.00475 -0.01143 0.25568 0.24424 -1.02108 D11 -3.10084 0.00115 -0.02074 0.24123 0.22048 -2.88036 D12 0.99358 0.00230 -0.02014 0.23846 0.21833 1.21190 D13 0.72664 -0.00010 -0.14413 0.07499 -0.06917 0.65746 D14 2.59691 0.00084 -0.14292 0.07230 -0.07052 2.52639 D15 -1.41912 0.00244 -0.14815 0.07953 -0.06867 -1.48780 D16 -1.88824 -0.00010 0.04876 -0.01543 0.03330 -1.85494 D17 2.51758 0.00122 0.04211 -0.01538 0.02680 2.54438 D18 0.21723 -0.00050 0.05384 -0.01058 0.04324 0.26047 D19 1.73624 -0.00023 0.01815 -0.01562 0.00254 1.73878 D20 -0.39934 -0.00009 0.01983 -0.01682 0.00301 -0.39633 D21 -2.46971 0.00006 0.01854 -0.01353 0.00500 -2.46471 D22 -2.38946 -0.00025 -0.00035 -0.00620 -0.00647 -2.39593 D23 -0.43582 0.00038 0.00056 -0.00157 -0.00107 -0.43689 D24 1.75443 -0.00004 -0.00055 -0.00612 -0.00668 1.74775 D25 -2.59110 -0.00038 -0.00039 0.01142 0.01088 -2.58022 D26 1.71618 -0.00020 -0.00051 0.00629 0.00595 1.72214 D27 -0.44156 -0.00017 -0.00099 0.00902 0.00801 -0.43355 D28 -2.27574 -0.00097 -0.00250 0.03635 0.03389 -2.24185 D29 -0.04767 0.00022 -0.00247 0.04225 0.03986 -0.00781 D30 1.99601 -0.00042 -0.00297 0.03843 0.03550 2.03151 D31 2.44132 0.00064 0.00315 -0.04068 -0.03762 2.40370 D32 0.33582 -0.00036 -0.00021 -0.05394 -0.05431 0.28152 D33 -1.72083 0.00019 0.00097 -0.06061 -0.05968 -1.78052 D34 1.19301 -0.00035 -0.00722 -0.03442 -0.04170 1.15131 D35 -0.94998 -0.00047 -0.00719 -0.03865 -0.04580 -0.99578 D36 -3.02211 -0.00061 -0.00777 -0.04155 -0.04931 -3.07142 D37 -1.84601 -0.00008 -0.00452 -0.02230 -0.02687 -1.87288 D38 2.29418 -0.00020 -0.00450 -0.02653 -0.03097 2.26321 D39 0.22205 -0.00033 -0.00508 -0.02943 -0.03448 0.18757 D40 0.07382 0.00013 0.00464 0.01543 0.02007 0.09390 D41 -3.08123 0.00019 0.00484 0.01761 0.02246 -3.05877 D42 3.11169 -0.00017 0.00197 0.00327 0.00524 3.11693 D43 -0.04337 -0.00011 0.00217 0.00546 0.00763 -0.03573 D44 3.07591 0.00002 -0.00260 -0.00886 -0.01144 3.06447 D45 -0.06741 -0.00010 -0.00319 -0.01213 -0.01530 -0.08271 D46 0.03842 0.00013 0.00015 0.00323 0.00338 0.04179 D47 -3.10490 0.00001 -0.00044 -0.00004 -0.00049 -3.10538 D48 -3.12202 0.00003 -0.00423 -0.01023 -0.01445 -3.13647 D49 0.03297 -0.00005 -0.00442 -0.01238 -0.01680 0.01617 D50 -0.00798 0.00005 0.00024 -0.00813 -0.00788 -0.01587 D51 -3.13618 -0.00003 0.00005 -0.01028 -0.01024 3.13677 D52 3.13142 -0.00005 0.00315 0.00394 0.00709 3.13851 D53 -0.01280 0.00018 0.00382 0.00946 0.01327 0.00047 D54 0.01764 -0.00007 -0.00137 0.00180 0.00044 0.01808 D55 -3.12658 0.00016 -0.00069 0.00731 0.00662 -3.11996 D56 1.09704 0.00012 0.00924 -0.01521 -0.00582 1.09122 D57 -3.13335 0.00052 0.01115 -0.00448 0.00658 -3.12677 D58 -1.01858 0.00054 0.01097 0.00058 0.01148 -1.00710 D59 -3.05503 0.00016 0.00786 -0.01373 -0.00570 -3.06073 D60 -1.00223 0.00056 0.00977 -0.00299 0.00670 -0.99553 D61 1.11254 0.00058 0.00959 0.00207 0.01160 1.12413 D62 -0.93411 -0.00042 0.00780 -0.01357 -0.00561 -0.93972 D63 1.11869 -0.00002 0.00971 -0.00283 0.00678 1.12548 D64 -3.04972 -0.00000 0.00952 0.00223 0.01168 -3.03804 D65 1.77351 -0.00028 0.00417 -0.01169 -0.00753 1.76597 D66 -0.25434 -0.00004 0.00406 -0.01333 -0.00921 -0.26355 D67 -2.37513 -0.00038 0.00367 -0.01265 -0.00898 -2.38411 D68 -2.35403 0.00032 0.00410 -0.00412 -0.00003 -2.35406 D69 1.90131 0.00056 0.00400 -0.00575 -0.00171 1.89960 D70 -0.21948 0.00022 0.00361 -0.00508 -0.00148 -0.22096 D71 -0.30294 0.00027 0.00516 -0.00204 0.00313 -0.29982 D72 -2.33079 0.00051 0.00505 -0.00368 0.00145 -2.32934 D73 1.83160 0.00017 0.00466 -0.00300 0.00168 1.83329 D74 -2.55109 0.00071 0.00379 0.04543 0.04924 -2.50186 D75 -0.47537 0.00046 0.00282 0.04361 0.04643 -0.42894 D76 1.58022 0.00046 0.00415 0.04567 0.04978 1.63001 D77 1.64910 0.00030 0.00183 0.04010 0.04193 1.69103 D78 -2.55836 0.00005 0.00086 0.03829 0.03911 -2.51924 D79 -0.50277 0.00005 0.00219 0.04034 0.04247 -0.46029 D80 -0.48192 0.00025 0.00255 0.04525 0.04773 -0.43419 D81 1.59381 0.00000 0.00158 0.04343 0.04492 1.63873 D82 -2.63379 0.00000 0.00291 0.04549 0.04828 -2.58551 D83 0.47780 -0.00013 -0.00471 -0.01087 -0.01560 0.46220 D84 -1.56280 -0.00011 -0.00443 -0.01773 -0.02220 -1.58500 D85 2.64975 -0.00011 -0.00477 -0.01511 -0.01985 2.62990 D86 2.47204 -0.00007 -0.00418 -0.01049 -0.01476 2.45727 D87 0.43144 -0.00005 -0.00390 -0.01734 -0.02136 0.41008 D88 -1.63920 -0.00006 -0.00424 -0.01473 -0.01901 -1.65821 D89 -1.69992 0.00023 -0.00332 -0.00808 -0.01144 -1.71136 D90 2.54267 0.00024 -0.00304 -0.01493 -0.01804 2.52463 D91 0.47203 0.00024 -0.00338 -0.01232 -0.01569 0.45634 D92 3.14137 0.00010 -0.00026 0.00644 0.00619 -3.13563 D93 -0.00892 0.00012 -0.00054 0.00013 -0.00041 -0.00933 D94 0.00262 -0.00015 -0.00098 0.00048 -0.00051 0.00211 D95 3.13551 -0.00013 -0.00127 -0.00584 -0.00711 3.12840 D96 -0.01616 -0.00000 -0.00076 -0.00636 -0.00711 -0.02327 D97 3.13441 -0.00003 -0.00047 0.00015 -0.00031 3.13410 D98 3.12728 0.00012 -0.00014 -0.00285 -0.00298 3.12430 D99 -0.00533 0.00010 0.00016 0.00366 0.00381 -0.00152 Item Value Threshold Converged? Maximum Force 0.013854 0.002500 NO RMS Force 0.001582 0.001667 YES Maximum Displacement 0.716927 0.010000 NO RMS Displacement 0.111875 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.792661 0.000000 3 O 1.664699 1.637389 0.000000 4 O 1.578366 4.083676 2.565552 0.000000 5 O 1.590638 3.365381 2.581786 2.438293 0.000000 6 O 3.124164 1.597282 2.552116 4.482358 4.043320 7 O 4.074110 1.601724 2.536120 5.061812 4.773422 8 O 6.439118 7.074735 5.859996 5.519880 7.601005 9 O 5.166951 5.988620 4.903772 4.517781 6.634453 10 O 4.183746 5.738409 4.149543 2.876437 4.985872 11 O 1.487402 3.079994 2.547402 2.626745 2.660569 12 O 3.312058 1.485544 2.565324 4.687887 3.156501 13 O 5.997969 8.140707 6.561452 4.494973 6.835487 14 O 9.381244 11.551679 9.919992 7.823132 9.589572 15 N 6.390946 8.095438 6.503122 4.916232 7.033858 16 N 7.520819 9.703659 8.069184 5.943026 7.994368 17 C 2.650657 4.837406 3.341618 1.451580 3.836810 18 C 5.560702 6.930873 5.405816 4.256444 6.397207 19 C 3.529310 5.027744 3.519748 2.448014 4.715067 20 C 5.947700 7.137108 5.735273 4.788838 7.073985 21 C 4.857702 6.208893 4.843154 3.821051 6.156982 22 C 6.487331 8.539819 6.920360 4.933478 7.149122 23 C 8.411596 10.479311 8.848959 6.852030 8.718992 24 C 7.308879 8.889118 7.322944 5.870459 7.745413 25 C 8.245211 10.013591 8.422857 6.753086 8.540898 26 H 2.156325 2.931931 2.591694 3.255526 0.986169 27 H 2.545154 2.124848 2.524650 3.904255 3.577350 28 H 4.651727 2.144785 3.087561 5.614092 5.091253 29 H 6.284739 6.745178 5.659280 5.534321 7.578995 30 H 5.836965 6.744522 5.716673 5.181767 7.336157 31 H 7.821389 10.162430 8.538110 6.255467 8.293109 32 H 2.718569 4.711118 3.448771 2.094832 4.127616 33 H 3.426335 5.846048 4.333380 2.034897 4.358498 34 H 6.058308 7.078248 5.641062 4.888767 6.804249 35 H 3.311824 4.205544 2.823477 2.685072 4.568354 36 H 6.847848 8.179122 6.764972 5.606335 7.966166 37 H 5.150304 6.844584 5.455031 4.009270 6.418669 38 H 7.420681 8.689562 7.200663 6.105447 7.836823 39 H 9.049243 10.707763 9.151223 7.602223 9.234711 6 7 8 9 10 6 O 0.000000 7 O 2.491696 0.000000 8 O 7.434412 6.664662 0.000000 9 O 5.820206 5.887675 2.624624 0.000000 10 O 6.348605 5.994752 3.172890 3.541185 0.000000 11 O 2.605528 4.399836 7.038481 5.252041 5.175438 12 O 2.646861 2.631296 8.269866 7.339952 6.578374 13 O 8.337113 8.595761 4.367902 4.274025 3.016461 14 O 12.154280 12.000832 7.509943 8.533509 6.092531 15 N 8.680588 8.281099 3.595243 4.779573 2.360411 16 N 10.150399 10.153782 5.661678 6.328700 4.193522 17 C 4.946810 5.559867 4.588387 3.307897 2.404877 18 C 7.505325 6.967670 2.379393 3.614858 1.413273 19 C 5.335804 5.318550 3.121388 2.423305 1.428912 20 C 7.434915 7.043291 1.412875 2.461985 2.392213 21 C 6.267850 6.318496 2.426074 1.428372 2.385487 22 C 8.941431 8.919393 4.413056 4.970445 2.980091 23 C 11.089880 10.863041 6.320206 7.400538 4.927638 24 C 9.649022 9.007412 4.414283 6.010948 3.332459 25 C 10.774373 10.232542 5.682214 7.177566 4.482764 26 H 3.808633 4.349791 8.057694 7.157925 5.609705 27 H 0.985984 3.282727 7.372998 5.585813 6.043776 28 H 3.290431 0.972709 7.142928 6.651205 6.429969 29 H 6.934287 6.282325 0.977162 1.965431 3.605605 30 H 6.400877 6.680571 3.193970 0.969177 4.299612 31 H 10.495242 10.715951 6.366148 6.720519 4.863956 32 H 4.467977 5.461111 4.968845 3.109210 3.354643 33 H 5.942586 6.629032 4.960302 3.850864 2.613795 34 H 7.813850 6.921198 2.334771 4.185655 2.059532 35 H 4.593963 4.300773 3.151573 2.447816 2.074072 36 H 8.395843 8.111689 2.080410 3.062432 3.246168 37 H 6.765774 7.133230 3.312859 2.089617 2.927304 38 H 9.565487 8.650923 4.217899 6.129387 3.459602 39 H 11.568398 10.874227 6.430438 8.117357 5.340054 11 12 13 14 15 11 O 0.000000 12 O 3.753003 0.000000 13 O 6.545768 9.019487 0.000000 14 O 10.310938 12.071252 4.570952 0.000000 15 N 7.324087 8.886531 2.305973 4.063287 0.000000 16 N 8.321142 10.383666 2.284464 2.288014 2.334148 17 C 3.155606 5.740756 3.456341 7.400999 4.262764 18 C 6.462120 7.846329 2.800392 5.533207 1.473098 19 C 4.200406 6.078915 3.295008 7.165346 3.452974 20 C 6.545328 8.266103 2.958020 6.430359 2.566855 21 C 5.219165 7.399868 2.925636 7.148814 3.450810 22 C 7.252031 9.329888 1.224296 3.591720 1.398798 23 C 9.360163 11.062052 3.622327 1.218163 2.848424 24 C 8.385932 9.554340 3.547539 3.577527 1.383101 25 C 9.324281 10.588731 4.070737 2.397348 2.409800 26 H 3.082276 2.356702 7.692014 10.388316 7.730510 27 H 1.696554 3.033692 7.775619 11.643501 8.329072 28 H 5.144683 2.660954 9.182029 12.326736 8.665493 29 H 6.703672 8.040828 4.764305 8.298105 4.373541 30 H 5.742351 8.113891 4.426324 8.781213 5.248773 31 H 8.498411 10.835610 2.472165 2.482418 3.241011 32 H 2.671743 5.736565 4.084812 8.295128 5.162431 33 H 3.895144 6.641789 2.708180 6.599062 3.912258 34 H 7.063705 7.952023 3.845036 5.919190 2.052240 35 H 3.987173 5.357913 4.372437 8.102365 4.256723 36 H 7.368852 9.312796 2.765535 6.043172 2.641714 37 H 5.368602 7.987538 2.319290 6.818857 3.576738 38 H 8.570711 9.339567 4.384543 4.509436 2.082588 39 H 10.201143 11.207412 5.152835 2.708161 3.390493 16 17 18 19 20 16 N 0.000000 17 C 5.293345 0.000000 18 C 3.697606 3.547637 0.000000 19 C 5.061586 1.518798 2.352441 0.000000 20 C 4.417779 3.713185 1.543597 2.421296 0.000000 21 C 4.938960 2.538557 2.435530 1.540225 1.549272 22 C 1.377996 4.133656 2.479324 3.742952 3.111793 23 C 1.416817 6.382623 4.318145 6.025524 5.255479 24 C 2.673931 5.445219 2.469777 4.616003 3.685465 25 C 2.385895 6.380302 3.735251 5.752121 4.862765 26 H 8.833289 4.621820 7.002395 5.339191 7.676190 27 H 9.619753 4.351550 7.251716 4.985235 7.191342 28 H 10.591653 6.236995 7.378461 5.933509 7.586499 29 H 6.332906 4.533738 3.101446 3.149684 1.917498 30 H 6.552200 3.864100 4.251047 3.203206 2.936235 31 H 1.014788 5.562196 4.497278 5.553440 5.046429 32 H 6.119435 1.094380 4.369301 2.158457 4.197343 33 H 4.493986 1.090581 3.574862 2.152247 3.838072 34 H 4.385153 4.376143 1.093900 3.063521 2.142972 35 H 6.066521 2.153221 2.957239 1.098082 2.940141 36 H 4.076091 4.431163 2.202539 3.337836 1.097787 37 H 4.541500 2.591134 2.972200 2.182411 2.180732 38 H 3.756347 5.785768 2.581252 4.775596 3.827207 39 H 3.378200 7.337158 4.594712 6.670168 5.759017 21 22 23 24 25 21 C 0.000000 22 C 3.572293 0.000000 23 C 6.018670 2.520303 0.000000 24 C 4.747097 2.416812 2.430100 0.000000 25 C 5.856455 2.846506 1.454730 1.349740 0.000000 26 H 6.800085 7.962770 9.497941 8.376688 9.216272 27 H 5.917134 8.449657 10.619425 9.358207 10.422177 28 H 7.001514 9.399664 11.197358 9.265393 10.476187 29 H 2.312599 5.027054 7.114928 5.309573 6.570435 30 H 1.963022 5.249835 7.700452 6.523706 7.610621 31 H 5.360771 2.028809 2.074034 3.688515 3.306424 32 H 2.765029 4.943686 7.296432 6.411686 7.358935 33 H 2.818776 3.466041 5.662448 5.114263 5.873321 34 H 3.247260 3.339123 4.711563 2.457913 3.807532 35 H 2.164916 4.748020 6.937196 5.283623 6.505326 36 H 2.213973 2.913252 4.940031 3.719932 4.712298 37 H 1.090813 3.263501 5.778207 4.952129 5.883145 38 H 5.002866 3.358902 3.432113 1.085115 2.130826 39 H 6.832239 3.928600 2.187888 2.125763 1.082190 26 27 28 29 30 26 H 0.000000 27 H 3.543660 0.000000 28 H 4.536987 4.088031 0.000000 29 H 8.006168 6.898775 6.845534 0.000000 30 H 7.901664 6.107721 7.485440 2.511331 0.000000 31 H 9.184567 9.888547 11.205426 6.950516 6.834904 32 H 4.856805 3.795330 6.253454 4.702237 3.512239 33 H 5.246250 5.272975 7.278772 5.027983 4.247391 34 H 7.293670 7.686175 7.212744 3.194299 4.895086 35 H 5.015936 4.416157 4.918528 3.012648 3.369268 36 H 8.626091 8.098699 8.673645 2.559885 3.221735 37 H 7.164715 6.277650 7.857733 3.232472 2.174348 38 H 8.361601 9.382809 8.821673 5.156513 6.737313 39 H 9.855212 11.260444 11.038299 7.359323 8.583075 31 32 33 34 35 31 H 0.000000 32 H 6.290918 0.000000 33 H 4.636274 1.789462 0.000000 34 H 5.284409 5.196824 4.539216 0.000000 35 H 6.613207 2.520545 3.057037 3.349846 0.000000 36 H 4.627123 4.862762 4.336955 2.807320 3.977205 37 H 4.774215 2.715885 2.496717 3.949889 3.025462 38 H 4.770392 6.751073 5.644769 2.094683 5.238552 39 H 4.221445 8.342299 6.871433 4.466273 7.345685 36 37 38 39 36 H 0.000000 37 H 2.388723 0.000000 38 H 4.034440 5.419834 0.000000 39 H 5.627573 6.923850 2.485914 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628857 -1.311979 -0.623118 2 15 0 -4.641442 0.020997 0.781030 3 8 0 -3.037015 -0.237884 0.581436 4 8 0 -1.050779 -1.297154 -0.649365 5 8 0 -2.897689 -2.749867 0.001651 6 8 0 -5.130732 0.559037 -0.641087 7 8 0 -4.685207 1.345287 1.680953 8 8 0 1.623940 3.306757 0.806296 9 8 0 0.100304 3.021037 -1.311615 10 8 0 1.090585 0.188091 0.568213 11 8 0 -3.349093 -0.901580 -1.858107 12 8 0 -5.295382 -1.191163 1.337693 13 8 0 3.127698 0.023131 -1.650345 14 8 0 6.675437 -2.213528 0.167484 15 7 0 3.450160 0.215191 0.624879 16 7 0 4.887810 -1.071022 -0.689299 17 6 0 -0.302798 -0.262088 -1.339471 18 6 0 2.219433 1.003091 0.810738 19 6 0 0.192821 0.792191 -0.364994 20 6 0 2.078498 2.277690 -0.048462 21 6 0 0.973243 1.916105 -1.072137 22 6 0 3.772907 -0.262136 -0.649731 23 6 0 5.721055 -1.486544 0.378603 24 6 0 4.195245 -0.160983 1.727743 25 6 0 5.285766 -0.953451 1.660233 26 1 0 -3.690716 -2.745774 0.587843 27 1 0 -4.641719 0.069171 -1.343272 28 1 0 -4.939153 1.127206 2.594252 29 1 0 0.938061 3.780178 0.296113 30 1 0 0.378002 3.458355 -2.130726 31 1 0 5.129377 -1.427081 -1.608354 32 1 0 -0.927220 0.197702 -2.111713 33 1 0 0.543494 -0.772916 -1.800137 34 1 0 2.233621 1.314157 1.859382 35 1 0 -0.659295 1.228855 0.172601 36 1 0 3.024678 2.550988 -0.533424 37 1 0 1.422081 1.555658 -1.998688 38 1 0 3.837301 0.238458 2.671034 39 1 0 5.846607 -1.219954 2.546557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3746095 0.0864684 0.0801415 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2831.7118776375 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45568467 A.U. after 13 cycles Convg = 0.4152D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026231638 RMS 0.003213922 Step number 57 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.81D-01 RLast= 5.08D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00182 0.00208 0.00304 0.00322 0.00519 Eigenvalues --- 0.00562 0.00708 0.01149 0.01432 0.01542 Eigenvalues --- 0.01725 0.02506 0.02599 0.02639 0.02681 Eigenvalues --- 0.02802 0.02827 0.02885 0.03117 0.03510 Eigenvalues --- 0.03641 0.04112 0.04273 0.04603 0.05234 Eigenvalues --- 0.05325 0.05493 0.05698 0.05947 0.06042 Eigenvalues --- 0.06396 0.06672 0.06895 0.07650 0.08000 Eigenvalues --- 0.08679 0.10615 0.11948 0.13837 0.14352 Eigenvalues --- 0.14474 0.14670 0.14947 0.15510 0.15902 Eigenvalues --- 0.15983 0.16008 0.16068 0.16163 0.16300 Eigenvalues --- 0.16421 0.16819 0.17720 0.17958 0.18469 Eigenvalues --- 0.19835 0.19976 0.20949 0.21170 0.22096 Eigenvalues --- 0.22298 0.22481 0.23415 0.23742 0.24546 Eigenvalues --- 0.24878 0.25047 0.25494 0.27031 0.28143 Eigenvalues --- 0.28671 0.30846 0.33641 0.33823 0.34183 Eigenvalues --- 0.34302 0.34408 0.34617 0.34889 0.36576 Eigenvalues --- 0.37535 0.38950 0.41918 0.43811 0.45585 Eigenvalues --- 0.48537 0.48874 0.49287 0.51051 0.51606 Eigenvalues --- 0.51765 0.52386 0.54413 0.56907 0.61026 Eigenvalues --- 0.61185 0.61611 0.64903 0.65951 0.74541 Eigenvalues --- 0.77436 0.78254 0.83964 0.90630 0.93535 Eigenvalues --- 0.94786 0.95195 0.98979 0.99873 1.02160 Eigenvalues --- 1.509871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.22380 0.84745 -0.55203 0.48078 Cosine: 0.956 > 0.710 Length: 1.224 GDIIS step was calculated using 4 of the last 37 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.11955963 RMS(Int)= 0.00558278 Iteration 2 RMS(Cart)= 0.00830014 RMS(Int)= 0.00004809 Iteration 3 RMS(Cart)= 0.00003027 RMS(Int)= 0.00004401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004401 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14583 -0.00250 -0.01214 0.00232 -0.00982 3.13600 R2 2.98268 -0.00034 0.01129 -0.00808 0.00321 2.98589 R3 3.00587 -0.00085 0.00421 -0.00228 0.00194 3.00781 R4 2.81078 0.00240 -0.00539 0.00448 -0.00091 2.80987 R5 3.09422 0.01450 -0.00005 0.00027 0.00022 3.09444 R6 3.01843 -0.00665 -0.00235 -0.00325 -0.00560 3.01283 R7 3.02682 -0.00189 -0.00450 0.00237 -0.00213 3.02469 R8 2.80727 -0.00065 -0.00029 -0.00082 -0.00111 2.80616 R9 2.74309 0.00116 -0.00300 0.00143 -0.00157 2.74152 R10 1.86359 -0.00405 0.00358 -0.00575 -0.00217 1.86142 R11 1.86324 0.00815 -0.00698 0.00752 0.00054 1.86378 R12 1.83815 -0.00062 0.00038 -0.00104 -0.00066 1.83749 R13 2.66995 0.00061 0.00040 0.00149 0.00189 2.67184 R14 1.84657 0.00013 -0.00089 0.00135 0.00047 1.84703 R15 2.69923 -0.00006 0.00146 -0.00258 -0.00113 2.69810 R16 1.83148 -0.00004 -0.00029 0.00078 0.00050 1.83198 R17 2.67070 0.00026 0.00161 -0.00096 0.00065 2.67135 R18 2.70025 0.00054 -0.00031 0.00205 0.00178 2.70203 R19 2.31358 0.00040 -0.00028 0.00009 -0.00019 2.31340 R20 2.30200 -0.00019 0.00032 -0.00027 0.00004 2.30204 R21 2.78375 -0.00056 -0.00080 -0.00135 -0.00215 2.78161 R22 2.64334 -0.00012 -0.00053 0.00042 -0.00010 2.64324 R23 2.61368 0.00001 0.00003 0.00001 0.00004 2.61372 R24 2.60403 -0.00016 0.00139 -0.00093 0.00046 2.60449 R25 2.67740 -0.00083 -0.00152 -0.00045 -0.00197 2.67542 R26 1.91767 -0.00041 0.00005 -0.00059 -0.00054 1.91713 R27 2.87011 -0.00044 -0.00313 0.00286 -0.00027 2.86984 R28 2.06808 0.00017 0.00092 -0.00105 -0.00013 2.06795 R29 2.06090 0.00031 0.00107 0.00003 0.00110 2.06200 R30 2.91697 0.00012 0.00144 0.00021 0.00162 2.91859 R31 2.06717 -0.00005 0.00038 -0.00018 0.00021 2.06738 R32 2.91060 -0.00059 -0.00116 -0.00054 -0.00167 2.90893 R33 2.07507 -0.00008 -0.00025 0.00064 0.00039 2.07547 R34 2.92770 0.00014 -0.00037 0.00010 -0.00031 2.92739 R35 2.07452 -0.00017 -0.00146 0.00126 -0.00020 2.07432 R36 2.06134 -0.00033 -0.00087 0.00106 0.00019 2.06153 R37 2.74904 -0.00000 0.00119 -0.00110 0.00009 2.74913 R38 2.55064 -0.00035 -0.00010 -0.00035 -0.00045 2.55019 R39 2.05057 -0.00042 0.00020 -0.00097 -0.00077 2.04980 R40 2.04504 -0.00039 0.00011 -0.00079 -0.00068 2.04437 A1 1.82462 -0.00074 -0.01726 0.01484 -0.00245 1.82218 A2 1.83134 -0.00800 -0.00025 -0.00476 -0.00501 1.82634 A3 1.87973 0.01231 0.01538 0.00038 0.01578 1.89551 A4 1.75585 0.00463 0.00426 0.00153 0.00578 1.76163 A5 2.05753 -0.00461 -0.00036 -0.00707 -0.00750 2.05003 A6 2.08714 -0.00441 -0.00454 -0.00246 -0.00698 2.08016 A7 1.81820 0.01343 0.00212 -0.00419 -0.00206 1.81614 A8 1.79875 -0.00215 0.00293 0.00265 0.00553 1.80428 A9 1.92624 -0.00683 0.00083 0.00165 0.00253 1.92877 A10 1.78581 -0.00694 -0.00383 0.00228 -0.00157 1.78424 A11 2.06421 0.00363 0.00238 0.00380 0.00617 2.07038 A12 2.03989 -0.00019 -0.00385 -0.00620 -0.01006 2.02983 A13 2.01580 0.02623 0.04119 -0.00384 0.03736 2.05316 A14 2.12916 -0.00214 -0.00173 -0.00809 -0.00982 2.11933 A15 1.94511 -0.00278 -0.00665 0.00370 -0.00294 1.94216 A16 1.89103 0.00763 0.02517 -0.01316 0.01200 1.90303 A17 1.92762 -0.00019 0.00439 -0.00371 0.00069 1.92831 A18 1.83675 0.00102 -0.00068 0.00610 0.00542 1.84217 A19 1.89192 0.00035 0.00093 -0.00049 0.00044 1.89237 A20 1.94993 -0.00035 -0.00415 0.00237 -0.00143 1.94850 A21 2.08318 -0.00037 -0.00130 0.00008 -0.00121 2.08196 A22 2.08856 0.00021 0.00060 0.00069 0.00129 2.08985 A23 2.10538 0.00017 0.00116 -0.00060 0.00057 2.10595 A24 2.24764 -0.00018 0.00018 -0.00109 -0.00088 2.24676 A25 2.00928 0.00008 -0.00073 0.00078 0.00008 2.00936 A26 2.02609 0.00010 0.00052 0.00027 0.00081 2.02690 A27 1.93702 0.00013 0.00510 -0.00698 -0.00190 1.93512 A28 1.91883 -0.00038 -0.00237 0.00049 -0.00190 1.91693 A29 1.84075 0.00033 0.00118 0.00768 0.00885 1.84960 A30 1.92549 -0.00002 -0.00201 0.00066 -0.00136 1.92413 A31 1.92083 -0.00013 -0.00351 0.00116 -0.00232 1.91851 A32 1.91930 0.00008 0.00174 -0.00279 -0.00104 1.91826 A33 1.91478 0.00043 -0.00331 0.00141 -0.00193 1.91285 A34 1.88360 -0.00015 0.00107 -0.00111 0.00008 1.88369 A35 1.91649 -0.00001 0.00453 -0.00282 0.00166 1.91815 A36 2.03499 -0.00051 -0.00161 0.00034 -0.00133 2.03366 A37 1.83611 0.00011 0.00064 0.00173 0.00239 1.83850 A38 1.87546 0.00015 -0.00082 0.00022 -0.00060 1.87485 A39 1.90772 -0.00006 0.00236 -0.00317 -0.00082 1.90690 A40 1.86502 0.00043 -0.00283 0.00280 0.00015 1.86516 A41 1.91339 -0.00010 0.00200 -0.00310 -0.00110 1.91229 A42 1.95768 -0.00069 -0.00545 0.00697 0.00140 1.95907 A43 1.91445 0.00076 0.00744 -0.00362 0.00389 1.91834 A44 1.90476 -0.00035 -0.00376 0.00010 -0.00369 1.90107 A45 1.86926 -0.00028 0.00135 -0.00069 0.00065 1.86991 A46 1.91793 0.00002 -0.00015 0.00174 0.00160 1.91953 A47 1.94252 0.00002 -0.00052 -0.00198 -0.00249 1.94004 A48 1.81337 0.00030 -0.00224 0.00328 0.00112 1.81449 A49 1.95279 0.00004 -0.00055 0.00030 -0.00029 1.95250 A50 1.96177 -0.00008 0.00199 -0.00221 -0.00026 1.96151 A51 1.90899 -0.00041 -0.00414 -0.00103 -0.00525 1.90374 A52 1.94575 0.00048 0.00283 -0.00072 0.00209 1.94784 A53 1.94408 -0.00008 0.00071 0.00051 0.00125 1.94533 A54 1.80125 -0.00027 -0.00172 0.00168 0.00013 1.80138 A55 1.93622 0.00035 0.00301 -0.00084 0.00215 1.93837 A56 1.92285 -0.00008 -0.00084 0.00043 -0.00047 1.92237 A57 2.14555 0.00022 0.00113 -0.00027 0.00086 2.14641 A58 2.14087 -0.00022 -0.00029 -0.00067 -0.00096 2.13991 A59 1.99671 0.00000 -0.00085 0.00096 0.00011 1.99682 A60 2.10036 0.00001 0.00078 -0.00041 0.00037 2.10073 A61 2.22158 -0.00035 -0.00101 -0.00049 -0.00150 2.22009 A62 1.96124 0.00035 0.00023 0.00088 0.00112 1.96236 A63 2.15922 -0.00028 -0.00066 -0.00020 -0.00085 2.15837 A64 1.99912 0.00006 -0.00047 0.00041 -0.00006 1.99907 A65 2.12483 0.00022 0.00113 -0.00023 0.00091 2.12574 A66 2.09552 -0.00006 -0.00011 0.00006 -0.00004 2.09549 A67 2.06717 0.00000 -0.00060 0.00038 -0.00022 2.06695 A68 2.12039 0.00005 0.00075 -0.00047 0.00028 2.12067 D1 3.08205 0.00182 0.11896 0.00597 0.12501 -3.07612 D2 -1.36121 0.00386 0.11755 0.01117 0.12876 -1.23245 D3 0.88015 0.00090 0.12122 0.00548 0.12658 1.00674 D4 -1.42068 -0.00730 -0.03050 -0.05666 -0.08711 -1.50779 D5 2.96669 -0.00007 -0.02668 -0.05630 -0.08298 2.88371 D6 0.66526 0.00513 -0.02402 -0.04920 -0.07327 0.59199 D7 0.63481 0.00364 -0.03742 0.07407 0.03664 0.67145 D8 2.52533 0.00214 -0.05463 0.08916 0.03455 2.55987 D9 -1.47489 -0.00319 -0.05460 0.07907 0.02446 -1.45044 D10 -1.02108 -0.01216 -0.15508 -0.03578 -0.19090 -1.21198 D11 -2.88036 -0.00822 -0.15259 -0.03779 -0.19039 -3.07075 D12 1.21190 -0.00290 -0.15028 -0.03290 -0.18314 1.02876 D13 0.65746 0.00144 -0.11635 0.07371 -0.04272 0.61474 D14 2.52639 0.00094 -0.11398 0.07604 -0.03792 2.48847 D15 -1.48780 -0.00279 -0.12091 0.07246 -0.04840 -1.53619 D16 -1.85494 0.00720 0.02916 -0.03588 -0.00673 -1.86167 D17 2.54438 -0.00434 0.02720 -0.03292 -0.00571 2.53867 D18 0.26047 -0.00310 0.03010 -0.03544 -0.00534 0.25513 D19 1.73878 -0.00029 -0.00285 0.04885 0.04602 1.78480 D20 -0.39633 -0.00009 -0.00207 0.05237 0.05029 -0.34604 D21 -2.46471 -0.00017 -0.00357 0.05109 0.04749 -2.41722 D22 -2.39593 0.00009 0.00583 0.02758 0.03337 -2.36256 D23 -0.43689 0.00030 0.00384 0.03189 0.03578 -0.40111 D24 1.74775 0.00021 0.00593 0.02889 0.03482 1.78258 D25 -2.58022 -0.00027 -0.00655 -0.04209 -0.04857 -2.62879 D26 1.72214 0.00002 -0.00363 -0.04312 -0.04683 1.67531 D27 -0.43355 -0.00016 -0.00514 -0.04353 -0.04866 -0.48221 D28 -2.24185 0.00041 -0.02334 0.01197 -0.01139 -2.25325 D29 -0.00781 -0.00005 -0.02690 0.01259 -0.01435 -0.02216 D30 2.03151 0.00004 -0.02478 0.01068 -0.01412 2.01740 D31 2.40370 -0.00045 0.02530 -0.01263 0.01270 2.41640 D32 0.28152 0.00015 0.03220 -0.02088 0.01140 0.29292 D33 -1.78052 0.00038 0.03720 -0.02093 0.01629 -1.76423 D34 1.15131 -0.00013 0.01498 -0.01879 -0.00377 1.14754 D35 -0.99578 0.00011 0.01747 -0.01873 -0.00129 -0.99706 D36 -3.07142 0.00014 0.01899 -0.02045 -0.00147 -3.07289 D37 -1.87288 -0.00017 0.01010 -0.02042 -0.01028 -1.88316 D38 2.26321 0.00007 0.01259 -0.02035 -0.00779 2.25542 D39 0.18757 0.00009 0.01411 -0.02208 -0.00798 0.17959 D40 0.09390 0.00000 -0.00538 -0.00208 -0.00746 0.08644 D41 -3.05877 -0.00015 -0.00693 0.00069 -0.00624 -3.06502 D42 3.11693 0.00005 -0.00049 -0.00035 -0.00085 3.11609 D43 -0.03573 -0.00010 -0.00204 0.00242 0.00037 -0.03536 D44 3.06447 0.00002 0.00318 0.00210 0.00528 3.06975 D45 -0.08271 -0.00002 0.00441 0.00043 0.00484 -0.07787 D46 0.04179 0.00001 -0.00160 0.00040 -0.00120 0.04060 D47 -3.10538 -0.00003 -0.00038 -0.00126 -0.00163 -3.10702 D48 -3.13647 -0.00004 0.00235 -0.00066 0.00168 -3.13479 D49 0.01617 0.00010 0.00388 -0.00343 0.00045 0.01662 D50 -0.01587 0.00006 0.00547 -0.00332 0.00215 -0.01372 D51 3.13677 0.00020 0.00700 -0.00608 0.00092 3.13769 D52 3.13851 0.00001 0.00050 -0.00144 -0.00094 3.13756 D53 0.00047 -0.00003 -0.00190 0.00139 -0.00051 -0.00004 D54 0.01808 -0.00008 -0.00264 0.00123 -0.00141 0.01666 D55 -3.11996 -0.00012 -0.00505 0.00407 -0.00097 -3.12094 D56 1.09122 0.00053 0.01444 0.05937 0.07371 1.16494 D57 -3.12677 0.00061 0.00908 0.06509 0.07422 -3.05255 D58 -1.00710 0.00023 0.00580 0.06735 0.07319 -0.93392 D59 -3.06073 0.00012 0.01347 0.05571 0.06911 -2.99162 D60 -0.99553 0.00020 0.00811 0.06143 0.06962 -0.92592 D61 1.12413 -0.00018 0.00483 0.06370 0.06858 1.19271 D62 -0.93972 0.00012 0.01209 0.05341 0.06541 -0.87431 D63 1.12548 0.00020 0.00674 0.05913 0.06592 1.19139 D64 -3.03804 -0.00018 0.00346 0.06140 0.06488 -2.97316 D65 1.76597 0.00006 0.00997 0.00402 0.01399 1.77997 D66 -0.26355 0.00002 0.01060 0.00082 0.01139 -0.25216 D67 -2.38411 -0.00008 0.00989 0.00128 0.01116 -2.37294 D68 -2.35406 0.00013 0.00527 0.00524 0.01052 -2.34354 D69 1.89960 0.00010 0.00590 0.00204 0.00792 1.90752 D70 -0.22096 -0.00001 0.00520 0.00250 0.00769 -0.21326 D71 -0.29982 0.00007 0.00451 0.00782 0.01232 -0.28750 D72 -2.32934 0.00003 0.00514 0.00462 0.00971 -2.31963 D73 1.83329 -0.00007 0.00443 0.00508 0.00949 1.84277 D74 -2.50186 -0.00032 -0.02471 0.02098 -0.00374 -2.50560 D75 -0.42894 -0.00009 -0.02423 0.02056 -0.00367 -0.43261 D76 1.63001 -0.00017 -0.02476 0.02161 -0.00315 1.62686 D77 1.69103 -0.00013 -0.02265 0.01901 -0.00364 1.68739 D78 -2.51924 0.00010 -0.02217 0.01859 -0.00357 -2.52281 D79 -0.46029 0.00002 -0.02270 0.01964 -0.00304 -0.46334 D80 -0.43419 -0.00039 -0.02588 0.01892 -0.00693 -0.44111 D81 1.63873 -0.00016 -0.02540 0.01851 -0.00685 1.63187 D82 -2.58551 -0.00024 -0.02593 0.01955 -0.00633 -2.59184 D83 0.46220 -0.00020 0.00301 -0.01460 -0.01159 0.45061 D84 -1.58500 0.00021 0.00751 -0.01401 -0.00648 -1.59148 D85 2.62990 -0.00002 0.00533 -0.01414 -0.00883 2.62107 D86 2.45727 -0.00036 0.00336 -0.01297 -0.00957 2.44770 D87 0.41008 0.00004 0.00786 -0.01237 -0.00447 0.40561 D88 -1.65821 -0.00018 0.00569 -0.01251 -0.00681 -1.66503 D89 -1.71136 -0.00017 0.00235 -0.01173 -0.00936 -1.72072 D90 2.52463 0.00023 0.00685 -0.01113 -0.00426 2.52037 D91 0.45634 0.00001 0.00468 -0.01127 -0.00660 0.44974 D92 -3.13563 -0.00011 -0.00463 0.00481 0.00019 -3.13544 D93 -0.00933 0.00001 -0.00025 0.00236 0.00211 -0.00722 D94 0.00211 -0.00006 -0.00202 0.00173 -0.00028 0.00183 D95 3.12840 0.00006 0.00235 -0.00072 0.00165 3.13005 D96 -0.02327 0.00007 0.00377 -0.00264 0.00113 -0.02214 D97 3.13410 -0.00005 -0.00074 -0.00013 -0.00085 3.13324 D98 3.12430 0.00011 0.00246 -0.00086 0.00160 3.12590 D99 -0.00152 -0.00001 -0.00204 0.00165 -0.00038 -0.00190 Item Value Threshold Converged? Maximum Force 0.026232 0.002500 NO RMS Force 0.003214 0.001667 NO Maximum Displacement 0.674668 0.010000 NO RMS Displacement 0.119497 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.820724 0.000000 3 O 1.659502 1.637505 0.000000 4 O 1.580065 4.096990 2.560275 0.000000 5 O 1.591662 3.309587 2.573450 2.446233 0.000000 6 O 3.281142 1.594319 2.547846 4.633031 4.137518 7 O 4.107121 1.600597 2.540897 5.073203 4.672496 8 O 6.455337 7.200219 5.943574 5.523152 7.667798 9 O 5.093038 6.047696 4.883611 4.476510 6.585373 10 O 4.263498 5.884952 4.291619 2.915585 5.110125 11 O 1.486922 3.205740 2.557222 2.621864 2.655641 12 O 3.249145 1.484959 2.567196 4.611033 2.993910 13 O 6.034624 8.253738 6.650172 4.557089 6.915006 14 O 9.509958 11.709802 10.086841 7.936811 9.806007 15 N 6.479271 8.240909 6.646659 4.986312 7.191510 16 N 7.617174 9.846297 8.209119 6.041994 8.160106 17 C 2.644210 4.923168 3.379972 1.450750 3.831089 18 C 5.627238 7.071641 5.536021 4.296549 6.522692 19 C 3.545775 5.143564 3.597193 2.445624 4.754935 20 C 5.963012 7.255518 5.817271 4.803636 7.138713 21 C 4.835032 6.303235 4.882451 3.817139 6.166561 22 C 6.561949 8.673660 7.044667 5.013715 7.283770 23 C 8.533374 10.635705 9.012713 6.958069 8.925827 24 C 7.427531 9.050435 7.493995 5.952567 7.949823 25 C 8.377365 10.179114 8.601370 6.851173 8.765879 26 H 2.154423 2.839705 2.592878 3.268941 0.985020 27 H 2.754942 2.130796 2.515183 4.099270 3.780644 28 H 4.634771 2.143982 3.095329 5.564411 4.918146 29 H 6.249493 6.824663 5.681986 5.501195 7.583787 30 H 5.775417 6.809253 5.699965 5.168958 7.296029 31 H 7.907402 10.296682 8.664781 6.356186 8.441180 32 H 2.695753 4.828428 3.482948 2.092704 4.095803 33 H 3.415709 5.915739 4.363883 2.041228 4.339816 34 H 6.132956 7.222290 5.781101 4.918677 6.946642 35 H 3.323985 4.329759 2.897557 2.654310 4.596388 36 H 6.856454 8.291946 6.840410 5.627578 8.027455 37 H 5.119765 6.928412 5.483886 4.020028 6.417398 38 H 7.543423 8.855487 7.379329 6.175932 8.049270 39 H 9.195973 10.881725 9.343168 7.703316 9.483252 6 7 8 9 10 6 O 0.000000 7 O 2.486941 0.000000 8 O 7.466366 6.895992 0.000000 9 O 5.831156 6.128108 2.625844 0.000000 10 O 6.510084 6.153986 3.182917 3.538981 0.000000 11 O 2.907663 4.581054 6.988656 5.114459 5.196845 12 O 2.648640 2.621688 8.411861 7.354839 6.700870 13 O 8.510527 8.774404 4.369096 4.284614 3.006105 14 O 12.374446 12.132866 7.498090 8.536533 6.092510 15 N 8.836365 8.437341 3.591710 4.781557 2.358149 16 N 10.353057 10.307824 5.654586 6.334478 4.191008 17 C 5.139128 5.711831 4.593612 3.301366 2.404815 18 C 7.628182 7.138991 2.381454 3.613550 1.413619 19 C 5.473415 5.506677 3.126899 2.417590 1.429855 20 C 7.511838 7.257815 1.413877 2.463111 2.393263 21 C 6.353913 6.539476 2.428092 1.427774 2.385632 22 C 9.121131 9.083899 4.409181 4.976355 2.974235 23 C 11.294949 10.999977 6.309287 7.402572 4.927279 24 C 9.810424 9.142640 4.406655 6.010361 3.335774 25 C 10.958992 10.360225 5.671841 7.177469 4.485625 26 H 3.825858 4.206928 8.165291 7.119229 5.779022 27 H 0.986269 3.273834 7.303114 5.449486 6.181572 28 H 3.284435 0.972358 7.434745 6.916228 6.579149 29 H 6.912570 6.503238 0.977408 1.964814 3.599531 30 H 6.425353 6.937849 3.161113 0.969440 4.299443 31 H 10.709536 10.873797 6.358955 6.727922 4.860085 32 H 4.700517 5.692362 4.958802 3.084500 3.350910 33 H 6.148462 6.758530 4.976643 3.883327 2.583999 34 H 7.909251 7.073318 2.334094 4.178098 2.061088 35 H 4.704152 4.503791 3.150413 2.438145 2.074262 36 H 8.472043 8.330709 2.079473 3.067415 3.243652 37 H 6.873870 7.348741 3.312706 2.090038 2.927389 38 H 9.705332 8.775747 4.210470 6.125735 3.465450 39 H 11.753650 10.989331 6.418908 8.115957 5.345151 11 12 13 14 15 11 O 0.000000 12 O 3.760982 0.000000 13 O 6.492313 9.057116 0.000000 14 O 10.349757 12.197545 4.569842 0.000000 15 N 7.330758 9.016265 2.306377 4.062137 0.000000 16 N 8.325882 10.476084 2.283998 2.287348 2.334387 17 C 3.113833 5.724088 3.465694 7.423923 4.273748 18 C 6.457601 7.981305 2.798795 5.531329 1.471962 19 C 4.170244 6.142631 3.296762 7.172808 3.455667 20 C 6.482969 8.367295 2.958512 6.423648 2.565577 21 C 5.123993 7.442307 2.933161 7.152677 3.454880 22 C 7.237664 9.413865 1.224198 3.590998 1.398743 23 C 9.392746 11.192086 3.620668 1.218185 2.847157 24 C 8.425242 9.726339 3.548027 3.576842 1.383122 25 C 9.373062 10.758332 4.070169 2.396531 2.409058 26 H 3.064765 2.164242 7.793886 10.651548 7.934826 27 H 2.041313 3.063872 7.912609 11.880027 8.462689 28 H 5.276276 2.647464 9.332315 12.423404 8.817049 29 H 6.610400 8.128866 4.772707 8.293429 4.370492 30 H 5.608186 8.123943 4.444482 8.780709 5.243493 31 H 8.490713 10.899989 2.471343 2.482405 3.240968 32 H 2.605763 5.731314 4.046481 8.280040 5.144919 33 H 3.849346 6.591419 2.730776 6.605244 3.909890 34 H 7.074823 8.123921 3.844823 5.920001 2.053156 35 H 3.982000 5.450949 4.372803 8.104246 4.251816 36 H 7.286916 9.400444 2.763301 6.030466 2.639129 37 H 5.250403 7.994790 2.333518 6.829313 3.586530 38 H 8.621772 9.543157 4.384624 4.508638 2.082245 39 H 10.267448 11.403074 5.151924 2.706400 3.389717 16 17 18 19 20 16 N 0.000000 17 C 5.313258 0.000000 18 C 3.696448 3.551636 0.000000 19 C 5.068240 1.518656 2.352367 0.000000 20 C 4.413443 3.714346 1.544452 2.420597 0.000000 21 C 4.944369 2.538894 2.437136 1.539340 1.549108 22 C 1.378238 4.148057 2.477409 3.746875 3.109132 23 C 1.415773 6.403054 4.316169 6.031822 5.249030 24 C 2.674810 5.459843 2.469730 4.620720 3.682450 25 C 2.385967 6.398802 3.734462 5.758200 4.857687 26 H 9.034744 4.629402 7.175169 5.407513 7.776108 27 H 9.817808 4.521101 7.332154 5.063937 7.181953 28 H 10.714227 6.340419 7.561634 6.109148 7.828043 29 H 6.333109 4.523959 3.095782 3.138786 1.922304 30 H 6.557715 3.884478 4.240008 3.209310 2.916774 31 H 1.014503 5.583144 4.495666 5.560306 5.041580 32 H 6.097444 1.094312 4.355022 2.157299 4.170671 33 H 4.505948 1.091162 3.568421 2.150876 3.853508 34 H 4.386405 4.375457 1.094009 3.058942 2.143344 35 H 6.068618 2.156086 2.949234 1.098291 2.933528 36 H 4.066053 4.431129 2.203010 3.335753 1.097683 37 H 4.553253 2.594911 2.977002 2.183245 2.180316 38 H 3.756806 5.797383 2.581764 4.779000 3.824751 39 H 3.377572 7.356713 4.594457 6.676994 5.753627 21 22 23 24 25 21 C 0.000000 22 C 3.577773 0.000000 23 C 6.021937 2.519044 0.000000 24 C 4.750216 2.417176 2.429911 0.000000 25 C 5.859462 2.846047 1.454779 1.349501 0.000000 26 H 6.829991 8.131128 9.752064 8.640127 9.500191 27 H 5.902957 8.608500 10.832475 9.513796 10.613747 28 H 7.228363 9.541252 11.306693 9.400145 10.591561 29 H 2.311935 5.028752 7.109842 5.301295 6.562256 30 H 1.962980 5.255776 7.697790 6.512057 7.600871 31 H 5.366371 2.028851 2.073376 3.689122 3.306418 32 H 2.734295 4.917538 7.280428 6.402611 7.349244 33 H 2.848973 3.476856 5.666039 5.107222 5.869081 34 H 3.244947 3.339233 4.712441 2.460103 3.809475 35 H 2.161568 4.747364 6.937407 5.279279 6.503314 36 H 2.213562 2.906686 4.928112 3.714988 4.703433 37 H 1.090913 3.275438 5.787935 4.961249 5.892514 38 H 5.004396 3.358746 3.431894 1.084708 2.130796 39 H 6.834798 3.927801 2.187506 2.125410 1.081832 26 27 28 29 30 26 H 0.000000 27 H 3.669588 0.000000 28 H 4.334291 4.084252 0.000000 29 H 8.040451 6.753806 7.130280 0.000000 30 H 7.862773 5.976414 7.764585 2.483582 0.000000 31 H 9.360559 10.098963 11.322414 6.952620 6.846185 32 H 4.830420 3.967409 6.436213 4.681858 3.509905 33 H 5.239305 5.474719 7.346259 5.042339 4.315871 34 H 7.494694 7.743030 7.396413 3.180607 4.872958 35 H 5.076118 4.450851 5.124087 2.989089 3.370278 36 H 8.719685 8.084482 8.918311 2.575510 3.202853 37 H 7.175558 6.291923 8.063879 3.235429 2.184701 38 H 8.642538 9.515957 8.961536 5.144164 6.718944 39 H 10.170997 11.460679 11.144274 7.348861 8.569722 31 32 33 34 35 31 H 0.000000 32 H 6.265328 0.000000 33 H 4.655458 1.789233 0.000000 34 H 5.285043 5.186421 4.524589 0.000000 35 H 6.617149 2.548900 3.055406 3.333825 0.000000 36 H 4.615844 4.823767 4.357702 2.810871 3.970749 37 H 4.785900 2.666690 2.546157 3.951906 3.025275 38 H 4.770583 6.747007 5.631933 2.097341 5.231569 39 H 4.220707 8.336874 6.864570 4.468901 7.343957 36 37 38 39 36 H 0.000000 37 H 2.386574 0.000000 38 H 4.031500 5.426843 0.000000 39 H 5.618287 6.932625 2.486365 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.669446 -1.261252 -0.654228 2 15 0 -4.729357 0.017589 0.787236 3 8 0 -3.125844 -0.190750 0.528850 4 8 0 -1.091991 -1.292272 -0.568920 5 8 0 -3.032024 -2.693607 -0.062380 6 8 0 -5.236561 0.777762 -0.519183 7 8 0 -4.779136 1.173707 1.893049 8 8 0 1.675871 3.305976 0.735024 9 8 0 0.112054 2.949043 -1.343949 10 8 0 1.150176 0.170303 0.586153 11 8 0 -3.278161 -0.833409 -1.941610 12 8 0 -5.369102 -1.271408 1.153727 13 8 0 3.159411 -0.048358 -1.639118 14 8 0 6.757073 -2.182017 0.201475 15 7 0 3.507513 0.218354 0.625184 16 7 0 4.945763 -1.088769 -0.667963 17 6 0 -0.276635 -0.328818 -1.284201 18 6 0 2.273474 1.001618 0.799307 19 6 0 0.234039 0.750505 -0.345804 20 6 0 2.117308 2.250530 -0.095769 21 6 0 0.998471 1.858294 -1.092809 22 6 0 3.820689 -0.293233 -0.638414 23 6 0 5.796057 -1.460549 0.401239 24 6 0 4.270916 -0.113822 1.729675 25 6 0 5.370133 -0.894553 1.671915 26 1 0 -3.880700 -2.669618 0.437059 27 1 0 -4.730203 0.449552 -1.299316 28 1 0 -5.027342 0.806358 2.758456 29 1 0 0.959198 3.747927 0.238652 30 1 0 0.398447 3.396099 -2.155080 31 1 0 5.180980 -1.468623 -1.578787 32 1 0 -0.857691 0.119199 -2.096095 33 1 0 0.562828 -0.892027 -1.694971 34 1 0 2.291931 1.343543 1.838346 35 1 0 -0.606753 1.202192 0.197603 36 1 0 3.055920 2.510804 -0.601903 37 1 0 1.435417 1.478125 -2.017277 38 1 0 3.919987 0.310849 2.664070 39 1 0 5.946266 -1.126131 2.557806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3809213 0.0838725 0.0783017 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2818.8004831412 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45827395 A.U. after 13 cycles Convg = 0.3106D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013475100 RMS 0.001288676 Step number 58 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.41D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00179 0.00244 0.00306 0.00377 0.00523 Eigenvalues --- 0.00571 0.00770 0.01163 0.01448 0.01521 Eigenvalues --- 0.01736 0.02506 0.02600 0.02640 0.02680 Eigenvalues --- 0.02799 0.02817 0.02891 0.03115 0.03510 Eigenvalues --- 0.03690 0.04125 0.04272 0.04631 0.05233 Eigenvalues --- 0.05346 0.05499 0.05735 0.05958 0.06052 Eigenvalues --- 0.06398 0.06693 0.07125 0.07652 0.08023 Eigenvalues --- 0.08678 0.10665 0.11915 0.14062 0.14464 Eigenvalues --- 0.14621 0.14887 0.15171 0.15546 0.15906 Eigenvalues --- 0.15976 0.16011 0.16076 0.16154 0.16354 Eigenvalues --- 0.16591 0.16793 0.17597 0.18018 0.18455 Eigenvalues --- 0.19872 0.19979 0.20867 0.21723 0.22051 Eigenvalues --- 0.22297 0.22489 0.23377 0.23731 0.24571 Eigenvalues --- 0.24876 0.25061 0.25523 0.27179 0.28192 Eigenvalues --- 0.28693 0.30832 0.33647 0.33818 0.34205 Eigenvalues --- 0.34313 0.34417 0.34755 0.35062 0.37088 Eigenvalues --- 0.37632 0.39009 0.41910 0.43867 0.45602 Eigenvalues --- 0.48537 0.48777 0.49270 0.51043 0.51542 Eigenvalues --- 0.51782 0.52440 0.54378 0.56874 0.60764 Eigenvalues --- 0.61031 0.61569 0.65098 0.65948 0.75362 Eigenvalues --- 0.77450 0.78265 0.83441 0.90616 0.93544 Eigenvalues --- 0.94993 0.95356 0.98997 1.00036 1.02509 Eigenvalues --- 1.561351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.03377 0.05613 0.15062 0.10704 -0.34756 Cosine: 0.877 > 0.670 Length: 1.529 GDIIS step was calculated using 5 of the last 38 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.08831826 RMS(Int)= 0.00415314 Iteration 2 RMS(Cart)= 0.00568032 RMS(Int)= 0.00004589 Iteration 3 RMS(Cart)= 0.00002807 RMS(Int)= 0.00004161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13600 -0.00665 0.00115 -0.00585 -0.00471 3.13130 R2 2.98589 0.00103 -0.00486 -0.00540 -0.01027 2.97562 R3 3.00781 -0.00170 0.00211 0.00006 0.00217 3.00997 R4 2.80987 0.00095 0.00204 0.00362 0.00567 2.81554 R5 3.09444 -0.00025 0.00266 0.00603 0.00870 3.10313 R6 3.01283 -0.00141 0.00171 -0.00623 -0.00452 3.00831 R7 3.02469 -0.00247 0.00278 -0.00243 0.00035 3.02504 R8 2.80616 0.00085 0.00004 -0.00075 -0.00072 2.80545 R9 2.74152 0.00088 0.00071 0.00110 0.00182 2.74334 R10 1.86142 -0.00085 -0.00160 -0.00524 -0.00684 1.85458 R11 1.86378 0.00137 0.00315 0.00522 0.00836 1.87214 R12 1.83749 -0.00018 0.00019 -0.00127 -0.00108 1.83641 R13 2.67184 -0.00009 -0.00105 0.00008 -0.00097 2.67087 R14 1.84703 -0.00023 -0.00020 0.00066 0.00046 1.84750 R15 2.69810 0.00031 0.00009 0.00005 0.00014 2.69824 R16 1.83198 -0.00003 -0.00007 0.00055 0.00048 1.83246 R17 2.67135 0.00009 -0.00008 -0.00147 -0.00156 2.66979 R18 2.70203 0.00019 -0.00089 0.00227 0.00134 2.70337 R19 2.31340 0.00039 0.00018 0.00067 0.00086 2.31426 R20 2.30204 0.00010 -0.00010 0.00010 -0.00001 2.30203 R21 2.78161 -0.00025 0.00077 0.00041 0.00118 2.78279 R22 2.64324 -0.00018 -0.00002 -0.00129 -0.00132 2.64193 R23 2.61372 -0.00003 -0.00002 0.00021 0.00018 2.61390 R24 2.60449 -0.00005 -0.00018 -0.00079 -0.00097 2.60352 R25 2.67542 -0.00037 0.00110 -0.00153 -0.00043 2.67500 R26 1.91713 -0.00018 0.00031 -0.00087 -0.00056 1.91657 R27 2.86984 -0.00043 0.00022 0.00070 0.00092 2.87076 R28 2.06795 0.00014 -0.00010 -0.00002 -0.00012 2.06783 R29 2.06200 -0.00005 -0.00040 -0.00022 -0.00062 2.06138 R30 2.91859 -0.00000 -0.00062 0.00095 0.00037 2.91896 R31 2.06738 -0.00008 -0.00003 -0.00069 -0.00072 2.06666 R32 2.90893 -0.00027 0.00058 -0.00075 -0.00020 2.90873 R33 2.07547 -0.00005 -0.00006 0.00002 -0.00004 2.07543 R34 2.92739 0.00055 -0.00026 0.00190 0.00168 2.92907 R35 2.07432 -0.00021 0.00021 0.00020 0.00041 2.07473 R36 2.06153 -0.00027 0.00012 -0.00041 -0.00028 2.06124 R37 2.74913 0.00009 -0.00011 -0.00094 -0.00106 2.74807 R38 2.55019 -0.00006 0.00018 -0.00023 -0.00005 2.55014 R39 2.04980 -0.00014 0.00038 -0.00115 -0.00077 2.04903 R40 2.04437 -0.00015 0.00038 -0.00100 -0.00062 2.04375 A1 1.82218 0.00163 0.00414 0.00931 0.01344 1.83561 A2 1.82634 -0.00398 0.00229 -0.00380 -0.00150 1.82484 A3 1.89551 -0.00126 -0.00523 -0.00495 -0.01025 1.88527 A4 1.76163 0.00223 -0.00497 0.00116 -0.00380 1.75783 A5 2.05003 0.00121 0.00434 0.00133 0.00568 2.05571 A6 2.08016 -0.00005 0.00014 -0.00182 -0.00172 2.07845 A7 1.81614 -0.00168 0.00153 -0.01060 -0.00906 1.80708 A8 1.80428 0.00138 0.00016 0.00081 0.00099 1.80527 A9 1.92877 -0.00197 -0.00573 0.00323 -0.00249 1.92628 A10 1.78424 0.00070 -0.00639 0.01028 0.00388 1.78812 A11 2.07038 0.00131 0.00607 0.00226 0.00832 2.07869 A12 2.02983 0.00024 0.00370 -0.00654 -0.00288 2.02695 A13 2.05316 -0.01348 -0.01991 -0.02518 -0.04509 2.00808 A14 2.11933 -0.00066 0.00197 -0.00468 -0.00271 2.11662 A15 1.94216 -0.00334 -0.00734 -0.01731 -0.02466 1.91750 A16 1.90303 0.00181 -0.01114 0.00458 -0.00657 1.89646 A17 1.92831 -0.00038 -0.00194 -0.00450 -0.00643 1.92187 A18 1.84217 -0.00024 -0.00021 0.00031 0.00010 1.84227 A19 1.89237 0.00010 -0.00044 0.00111 0.00067 1.89304 A20 1.94850 0.00009 0.00103 0.00226 0.00293 1.95143 A21 2.08196 -0.00059 0.00086 -0.00019 0.00067 2.08263 A22 2.08985 0.00037 -0.00048 0.00053 0.00004 2.08990 A23 2.10595 0.00022 -0.00016 -0.00028 -0.00044 2.10551 A24 2.24676 -0.00004 0.00037 -0.00123 -0.00087 2.24589 A25 2.00936 0.00001 -0.00006 0.00073 0.00065 2.01000 A26 2.02690 0.00003 -0.00036 0.00056 0.00017 2.02707 A27 1.93512 0.00024 -0.00698 0.00237 -0.00459 1.93053 A28 1.91693 -0.00029 0.00230 -0.00329 -0.00100 1.91593 A29 1.84960 -0.00010 0.00034 0.00178 0.00214 1.85174 A30 1.92413 0.00013 0.00182 0.00002 0.00182 1.92595 A31 1.91851 -0.00006 0.00246 0.00011 0.00257 1.92108 A32 1.91826 0.00006 0.00004 -0.00096 -0.00096 1.91730 A33 1.91285 0.00048 0.00111 0.00290 0.00405 1.91690 A34 1.88369 -0.00008 -0.00040 -0.00039 -0.00092 1.88276 A35 1.91815 -0.00006 -0.00096 -0.00221 -0.00313 1.91503 A36 2.03366 -0.00064 0.00026 -0.00085 -0.00053 2.03313 A37 1.83850 0.00008 -0.00040 -0.00103 -0.00145 1.83705 A38 1.87485 0.00024 0.00029 0.00136 0.00166 1.87651 A39 1.90690 0.00026 -0.00160 0.00372 0.00215 1.90905 A40 1.86516 -0.00000 0.00038 0.00397 0.00418 1.86935 A41 1.91229 0.00001 0.00098 -0.00505 -0.00405 1.90824 A42 1.95907 -0.00034 0.00180 -0.00038 0.00152 1.96059 A43 1.91834 0.00005 -0.00292 -0.00040 -0.00338 1.91496 A44 1.90107 0.00002 0.00151 -0.00194 -0.00041 1.90067 A45 1.86991 0.00004 -0.00069 0.00218 0.00150 1.87141 A46 1.91953 -0.00001 -0.00007 0.00125 0.00119 1.92072 A47 1.94004 -0.00008 0.00111 -0.00352 -0.00243 1.93761 A48 1.81449 -0.00003 0.00004 0.00174 0.00170 1.81619 A49 1.95250 -0.00003 0.00006 -0.00092 -0.00082 1.95168 A50 1.96151 0.00010 -0.00056 -0.00022 -0.00074 1.96077 A51 1.90374 -0.00035 0.00131 -0.00383 -0.00246 1.90129 A52 1.94784 0.00045 -0.00004 0.00282 0.00281 1.95065 A53 1.94533 -0.00019 -0.00014 -0.00231 -0.00248 1.94284 A54 1.80138 -0.00003 0.00007 0.00147 0.00139 1.80277 A55 1.93837 0.00012 -0.00127 0.00219 0.00094 1.93931 A56 1.92237 0.00001 0.00008 -0.00003 0.00010 1.92247 A57 2.14641 -0.00007 -0.00009 -0.00036 -0.00046 2.14595 A58 2.13991 0.00015 0.00020 -0.00087 -0.00068 2.13923 A59 1.99682 -0.00008 -0.00009 0.00121 0.00113 1.99795 A60 2.10073 0.00005 -0.00026 0.00012 -0.00014 2.10059 A61 2.22009 -0.00019 0.00083 -0.00117 -0.00034 2.21974 A62 1.96236 0.00015 -0.00057 0.00105 0.00049 1.96285 A63 2.15837 -0.00020 0.00031 -0.00057 -0.00026 2.15810 A64 1.99907 0.00003 0.00005 0.00018 0.00023 1.99930 A65 2.12574 0.00017 -0.00036 0.00039 0.00003 2.12577 A66 2.09549 -0.00006 0.00013 -0.00012 0.00000 2.09549 A67 2.06695 -0.00000 0.00015 0.00009 0.00023 2.06719 A68 2.12067 0.00006 -0.00029 0.00005 -0.00025 2.12041 D1 -3.07612 0.00077 -0.08147 -0.02724 -0.10876 3.09830 D2 -1.23245 0.00240 -0.08470 -0.02407 -0.10880 -1.34125 D3 1.00674 -0.00095 -0.08626 -0.03166 -0.11785 0.88889 D4 -1.50779 -0.00171 0.01931 0.00570 0.02492 -1.48287 D5 2.88371 0.00134 0.01721 0.00669 0.02394 2.90765 D6 0.59199 -0.00137 0.01823 0.00717 0.02546 0.61745 D7 0.67145 -0.00150 0.06163 0.12161 0.18324 0.85469 D8 2.55987 -0.00014 0.06505 0.13089 0.19594 2.75581 D9 -1.45044 0.00345 0.06659 0.13241 0.19900 -1.25144 D10 -1.21198 0.00122 0.02959 -0.05102 -0.02144 -1.23342 D11 -3.07075 0.00055 0.03593 -0.05897 -0.02303 -3.09378 D12 1.02876 0.00049 0.03458 -0.05340 -0.01882 1.00994 D13 0.61474 -0.00019 0.08617 0.04294 0.12912 0.74386 D14 2.48847 0.00101 0.08476 0.04397 0.12868 2.61715 D15 -1.53619 0.00291 0.08850 0.04586 0.13439 -1.40180 D16 -1.86167 0.00010 -0.01867 -0.06972 -0.08839 -1.95006 D17 2.53867 0.00125 -0.01832 -0.06189 -0.08022 2.45845 D18 0.25513 -0.00124 -0.02361 -0.06886 -0.09246 0.16266 D19 1.78480 -0.00032 0.03693 -0.05472 -0.01779 1.76701 D20 -0.34604 -0.00045 0.03773 -0.05410 -0.01637 -0.36241 D21 -2.41722 -0.00032 0.03633 -0.05225 -0.01593 -2.43315 D22 -2.36256 0.00009 -0.00507 0.03716 0.03213 -2.33043 D23 -0.40111 0.00008 -0.00541 0.04093 0.03548 -0.36563 D24 1.78258 0.00015 -0.00538 0.03903 0.03365 1.81623 D25 -2.62879 0.00008 -0.00031 -0.01999 -0.02037 -2.64916 D26 1.67531 0.00007 -0.00114 -0.02109 -0.02216 1.65315 D27 -0.48221 -0.00014 -0.00111 -0.02142 -0.02253 -0.50474 D28 -2.25325 0.00051 0.00695 0.02199 0.02895 -2.22429 D29 -0.02216 -0.00003 0.00776 0.02263 0.03041 0.00825 D30 2.01740 0.00018 0.00734 0.02283 0.03017 2.04757 D31 2.41640 -0.00013 -0.00568 -0.02436 -0.03007 2.38633 D32 0.29292 0.00013 -0.00718 -0.02840 -0.03566 0.25726 D33 -1.76423 0.00011 -0.00970 -0.02565 -0.03537 -1.79960 D34 1.14754 0.00001 0.00347 -0.01118 -0.00775 1.13979 D35 -0.99706 0.00019 0.00291 -0.01241 -0.00946 -1.00652 D36 -3.07289 0.00022 0.00268 -0.01288 -0.01020 -3.08308 D37 -1.88316 -0.00003 0.00126 -0.01167 -0.01046 -1.89362 D38 2.25542 0.00016 0.00070 -0.01290 -0.01217 2.24325 D39 0.17959 0.00018 0.00047 -0.01338 -0.01290 0.16669 D40 0.08644 0.00013 -0.00393 0.00402 0.00008 0.08652 D41 -3.06502 -0.00012 -0.00293 0.00175 -0.00117 -3.06619 D42 3.11609 0.00018 -0.00172 0.00457 0.00285 3.11894 D43 -0.03536 -0.00007 -0.00071 0.00231 0.00159 -0.03377 D44 3.06975 -0.00003 0.00208 -0.00087 0.00120 3.07095 D45 -0.07787 -0.00002 0.00292 -0.00190 0.00102 -0.07685 D46 0.04060 -0.00001 -0.00023 -0.00138 -0.00161 0.03898 D47 -3.10702 -0.00001 0.00061 -0.00241 -0.00180 -3.10882 D48 -3.13479 -0.00015 0.00459 -0.00487 -0.00028 -3.13507 D49 0.01662 0.00011 0.00359 -0.00262 0.00097 0.01759 D50 -0.01372 -0.00005 -0.00233 -0.00138 -0.00371 -0.01742 D51 3.13769 0.00020 -0.00333 0.00087 -0.00246 3.13524 D52 3.13756 0.00003 -0.00405 0.00272 -0.00133 3.13624 D53 -0.00004 -0.00006 -0.00486 0.00164 -0.00322 -0.00325 D54 0.01666 -0.00007 0.00293 -0.00080 0.00212 0.01879 D55 -3.12094 -0.00015 0.00212 -0.00188 0.00023 -3.12071 D56 1.16494 0.00006 -0.00703 0.01296 0.00600 1.17094 D57 -3.05255 0.00002 -0.00646 0.02010 0.01358 -3.03897 D58 -0.93392 -0.00015 -0.00533 0.01709 0.01172 -0.92219 D59 -2.99162 -0.00005 -0.00759 0.01041 0.00290 -2.98872 D60 -0.92592 -0.00009 -0.00702 0.01756 0.01048 -0.91544 D61 1.19271 -0.00026 -0.00589 0.01454 0.00862 1.20133 D62 -0.87431 0.00008 -0.00481 0.00929 0.00458 -0.86974 D63 1.19139 0.00003 -0.00424 0.01644 0.01215 1.20354 D64 -2.97316 -0.00013 -0.00312 0.01342 0.01029 -2.96287 D65 1.77997 -0.00001 -0.00555 -0.00399 -0.00955 1.77042 D66 -0.25216 -0.00001 -0.00521 -0.00716 -0.01234 -0.26450 D67 -2.37294 -0.00010 -0.00460 -0.00748 -0.01207 -2.38501 D68 -2.34354 0.00010 -0.00422 -0.00107 -0.00529 -2.34883 D69 1.90752 0.00011 -0.00387 -0.00424 -0.00809 1.89943 D70 -0.21326 0.00002 -0.00326 -0.00456 -0.00782 -0.22108 D71 -0.28750 -0.00002 -0.00436 -0.00192 -0.00627 -0.29377 D72 -2.31963 -0.00002 -0.00401 -0.00509 -0.00906 -2.32869 D73 1.84277 -0.00011 -0.00340 -0.00541 -0.00879 1.83399 D74 -2.50560 -0.00043 0.00301 0.02028 0.02331 -2.48229 D75 -0.43261 -0.00010 0.00359 0.02254 0.02615 -0.40646 D76 1.62686 -0.00004 0.00313 0.02436 0.02749 1.65435 D77 1.68739 -0.00056 0.00368 0.01337 0.01705 1.70444 D78 -2.52281 -0.00022 0.00427 0.01563 0.01989 -2.50292 D79 -0.46334 -0.00016 0.00380 0.01745 0.02124 -0.44210 D80 -0.44111 -0.00042 0.00516 0.01548 0.02061 -0.42050 D81 1.63187 -0.00008 0.00574 0.01774 0.02345 1.65532 D82 -2.59184 -0.00002 0.00528 0.01956 0.02479 -2.56704 D83 0.45061 -0.00015 0.00328 -0.01541 -0.01213 0.43848 D84 -1.59148 0.00007 0.00173 -0.01306 -0.01135 -1.60283 D85 2.62107 -0.00006 0.00313 -0.01640 -0.01325 2.60782 D86 2.44770 -0.00011 0.00249 -0.01146 -0.00900 2.43870 D87 0.40561 0.00010 0.00093 -0.00912 -0.00822 0.39739 D88 -1.66503 -0.00002 0.00233 -0.01245 -0.01012 -1.67515 D89 -1.72072 -0.00011 0.00229 -0.01160 -0.00932 -1.73004 D90 2.52037 0.00011 0.00074 -0.00925 -0.00854 2.51183 D91 0.44974 -0.00002 0.00214 -0.01259 -0.01044 0.43930 D92 -3.13544 -0.00013 0.00251 -0.00150 0.00101 -3.13443 D93 -0.00722 -0.00004 0.00016 -0.00020 -0.00005 -0.00727 D94 0.00183 -0.00004 0.00339 -0.00032 0.00306 0.00489 D95 3.13005 0.00005 0.00103 0.00097 0.00200 3.13205 D96 -0.02214 0.00007 -0.00125 0.00030 -0.00095 -0.02309 D97 3.13324 -0.00001 0.00117 -0.00104 0.00013 3.13338 D98 3.12590 0.00007 -0.00216 0.00140 -0.00076 3.12514 D99 -0.00190 -0.00002 0.00027 0.00006 0.00033 -0.00157 Item Value Threshold Converged? Maximum Force 0.013475 0.002500 NO RMS Force 0.001289 0.001667 YES Maximum Displacement 0.427315 0.010000 NO RMS Displacement 0.088756 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.783300 0.000000 3 O 1.657011 1.642106 0.000000 4 O 1.574633 4.084424 2.567289 0.000000 5 O 1.592810 3.335190 2.570864 2.439110 0.000000 6 O 3.238798 1.591930 2.540598 4.545870 4.197291 7 O 4.089214 1.600784 2.545675 5.095286 4.669214 8 O 6.449873 7.170244 5.931408 5.531192 7.651447 9 O 5.068144 5.905501 4.825905 4.474149 6.558705 10 O 4.250742 5.882576 4.281156 2.917932 5.091066 11 O 1.489920 3.078631 2.548100 2.624214 2.657857 12 O 3.185955 1.484580 2.568546 4.608909 3.013037 13 O 5.969663 8.159128 6.592990 4.502752 6.860194 14 O 9.471173 11.717250 10.075864 7.902216 9.774526 15 N 6.455185 8.243890 6.638729 4.969528 7.166581 16 N 7.568494 9.813258 8.180542 6.000027 8.119076 17 C 2.638235 4.866641 3.372978 1.451711 3.828105 18 C 5.614182 7.073723 5.531023 4.294111 6.503376 19 C 3.527208 5.091123 3.573905 2.442936 4.733450 20 C 5.946377 7.205745 5.794965 4.801695 7.118593 21 C 4.814423 6.207351 4.844620 3.815885 6.148048 22 C 6.514420 8.628807 7.011537 4.974126 7.242016 23 C 8.498702 10.644757 9.003685 6.927779 8.896609 24 C 7.419887 9.102558 7.510157 5.949012 7.939870 25 C 8.363656 10.230863 8.615111 6.840176 8.753405 26 H 2.136011 2.906076 2.639895 3.288803 0.981402 27 H 2.722692 2.127177 2.546293 4.014122 3.826869 28 H 4.636959 2.139359 3.135127 5.652981 4.924147 29 H 6.219932 6.737887 5.633212 5.488989 7.542107 30 H 5.762528 6.652463 5.646957 5.178352 7.285396 31 H 7.844640 10.234837 8.621332 6.301593 8.388980 32 H 2.691870 4.730086 3.471259 2.092781 4.097204 33 H 3.415409 5.868653 4.361663 2.043407 4.346188 34 H 6.133998 7.267863 5.796665 4.927164 6.934567 35 H 3.291599 4.270382 2.858172 2.642261 4.554879 36 H 6.835946 8.229751 6.814533 5.621447 8.007323 37 H 5.098536 6.814253 5.444392 4.020061 6.407510 38 H 7.553144 8.943689 7.415022 6.188208 8.052705 39 H 9.191916 10.962361 9.370318 7.699849 9.479874 6 7 8 9 10 6 O 0.000000 7 O 2.489116 0.000000 8 O 7.284693 6.930769 0.000000 9 O 5.536275 6.043901 2.628115 0.000000 10 O 6.375029 6.202906 3.177244 3.533470 0.000000 11 O 2.781237 4.506374 7.006483 5.115235 5.201017 12 O 2.652734 2.619192 8.427143 7.231449 6.751105 13 O 8.255225 8.751295 4.377090 4.283904 3.002398 14 O 12.216847 12.208987 7.501000 8.534152 6.097830 15 N 8.680437 8.507032 3.594649 4.780917 2.361359 16 N 10.156377 10.344645 5.659638 6.332730 4.194069 17 C 4.968508 5.710695 4.602209 3.310593 2.407621 18 C 7.478957 7.204628 2.382526 3.613999 1.412792 19 C 5.288286 5.513596 3.136665 2.415451 1.430564 20 C 7.301418 7.274986 1.413363 2.466263 2.391970 21 C 6.101492 6.507567 2.429429 1.427848 2.389793 22 C 8.914877 9.108475 4.415223 4.975817 2.974892 23 C 11.139840 11.077240 6.311860 7.400365 4.932563 24 C 9.703442 9.260042 4.405812 6.009384 3.343776 25 C 10.848592 10.477967 5.671613 7.175770 4.493960 26 H 3.906855 4.254374 8.216256 7.101413 5.836633 27 H 0.990695 3.308345 7.182659 5.234367 6.071043 28 H 3.261872 0.971786 7.597981 6.914275 6.756844 29 H 6.682140 6.476063 0.977652 1.961278 3.575070 30 H 6.107819 6.835355 3.144636 0.969695 4.299575 31 H 10.484328 10.883471 6.365566 6.726154 4.861062 32 H 4.486049 5.657725 4.973159 3.100135 3.353830 33 H 5.982778 6.764236 4.979406 3.902443 2.587579 34 H 7.808410 7.182986 2.338723 4.182542 2.057875 35 H 4.527082 4.504930 3.178063 2.429671 2.071963 36 H 8.238821 8.339023 2.077499 3.074202 3.245740 37 H 6.594565 7.300280 3.310845 2.088264 2.945060 38 H 9.638512 8.927835 4.206431 6.125198 3.474837 39 H 11.672818 11.134890 6.416630 8.113822 5.354543 11 12 13 14 15 11 O 0.000000 12 O 3.558370 0.000000 13 O 6.432332 8.998014 0.000000 14 O 10.306202 12.276403 4.569068 0.000000 15 N 7.315508 9.082149 2.305856 4.061573 0.000000 16 N 8.276728 10.499092 2.283508 2.287053 2.334221 17 C 3.122021 5.678468 3.402708 7.377952 4.247172 18 C 6.460068 8.040679 2.798979 5.531426 1.472588 19 C 4.171105 6.121337 3.266150 7.158085 3.448534 20 C 6.485053 8.361719 2.966884 6.423341 2.565848 21 C 5.122040 7.375469 2.927612 7.147215 3.452996 22 C 7.195125 9.419807 1.224651 3.589937 1.398047 23 C 9.356646 11.271686 3.619834 1.218181 2.846589 24 C 8.423553 9.856674 3.547633 3.576249 1.383219 25 C 9.360982 10.891988 4.069484 2.395812 2.408953 26 H 2.969539 2.215545 7.768894 10.695426 7.991371 27 H 1.917653 3.012604 7.670421 11.711808 8.320777 28 H 5.184747 2.628948 9.427043 12.656705 9.036097 29 H 6.610185 8.076789 4.777557 8.295360 4.367845 30 H 5.620415 7.980630 4.455395 8.779988 5.241163 31 H 8.424212 10.885026 2.470925 2.482089 3.240538 32 H 2.616299 5.623362 3.974962 8.223124 5.115895 33 H 3.860865 6.559483 2.660257 6.543420 3.870332 34 H 7.092921 8.234954 3.844793 5.917807 2.052321 35 H 3.973066 5.419908 4.347211 8.100408 4.258163 36 H 7.282225 9.381863 2.784167 6.030294 2.639067 37 H 5.239460 7.904335 2.335832 6.826989 3.589198 38 H 8.639150 9.716796 4.384060 4.507593 2.082156 39 H 10.263933 11.575468 5.150923 2.705575 3.389272 16 17 18 19 20 16 N 0.000000 17 C 5.261662 0.000000 18 C 3.696987 3.544110 0.000000 19 C 5.048635 1.519141 2.354611 0.000000 20 C 4.416068 3.710633 1.544647 2.422543 0.000000 21 C 4.938995 2.540504 2.439612 1.539236 1.549995 22 C 1.377726 4.099367 2.477842 3.726623 3.113823 23 C 1.415547 6.361012 4.316269 6.018755 5.248468 24 C 2.674775 5.442929 2.470390 4.621851 3.678582 25 C 2.385701 6.373381 3.735054 5.755154 4.854264 26 H 9.051874 4.635537 7.237291 5.430264 7.811519 27 H 9.620917 4.365846 7.211221 4.915824 7.019261 28 H 10.892671 6.414703 7.769843 6.218808 7.971964 29 H 6.336175 4.520499 3.086583 3.129284 1.922097 30 H 6.560698 3.904286 4.236860 3.212249 2.910421 31 H 1.014205 5.521256 4.495913 5.534933 5.046043 32 H 6.036169 1.094250 4.348662 2.158999 4.167593 33 H 4.440153 1.090837 3.552608 2.152919 3.847438 34 H 4.385326 4.378713 1.093629 3.070884 2.144487 35 H 6.057742 2.154034 2.964628 1.098268 2.947589 36 H 4.072754 4.420858 2.202759 3.334983 1.097899 37 H 4.552207 2.592776 2.984609 2.183717 2.181061 38 H 3.756381 5.794814 2.582352 4.789188 3.818291 39 H 3.377034 7.336787 4.594695 6.677659 5.748313 21 22 23 24 25 21 C 0.000000 22 C 3.573757 0.000000 23 C 6.017008 2.517851 0.000000 24 C 4.748964 2.416348 2.429400 0.000000 25 C 5.856594 2.844903 1.454218 1.349476 0.000000 26 H 6.836519 8.144921 9.801836 8.733414 9.588920 27 H 5.701987 8.411362 10.672214 9.413062 10.501069 28 H 7.298111 9.701312 11.540549 9.683466 10.877831 29 H 2.305670 5.031350 7.110540 5.295900 6.559056 30 H 1.963677 5.260457 7.696294 6.505412 7.594904 31 H 5.360087 2.028562 2.073040 3.688768 3.305817 32 H 2.733553 4.862639 7.229588 6.382775 7.318248 33 H 2.858632 3.415910 5.607689 5.073336 5.825623 34 H 3.250889 3.338405 4.710319 2.458056 3.807458 35 H 2.161160 4.736005 6.936077 5.296997 6.515853 36 H 2.213988 2.917760 4.927298 3.705623 4.695157 37 H 1.090763 3.277334 5.786432 4.963083 5.892448 38 H 5.004997 3.357717 3.430971 1.084300 2.130447 39 H 6.832044 3.926333 2.186884 2.124965 1.081505 26 27 28 29 30 26 H 0.000000 27 H 3.704444 0.000000 28 H 4.383566 4.086173 0.000000 29 H 8.048968 6.600434 7.213673 0.000000 30 H 7.844936 5.742171 7.736292 2.469004 0.000000 31 H 9.349297 9.870750 11.464464 6.958167 6.852971 32 H 4.806254 3.770932 6.453824 4.688436 3.535582 33 H 5.250314 5.315674 7.433509 5.040031 4.349350 34 H 7.585174 7.670348 7.661522 3.174132 4.868866 35 H 5.087925 4.325927 5.224217 2.987827 3.364610 36 H 8.747803 7.896785 9.054596 2.586191 3.199564 37 H 7.170957 6.053503 8.111087 3.230677 2.187579 38 H 8.765192 9.457301 9.288268 5.134726 6.708863 39 H 10.281521 11.373361 11.467658 7.343836 8.561127 31 32 33 34 35 31 H 0.000000 32 H 6.190503 0.000000 33 H 4.581388 1.788315 0.000000 34 H 5.283899 5.193845 4.514328 0.000000 35 H 6.597520 2.551330 3.054407 3.365415 0.000000 36 H 4.627428 4.810984 4.345165 2.808344 3.981806 37 H 4.784147 2.650196 2.560823 3.959917 3.020692 38 H 4.769840 6.743702 5.611037 2.095065 5.261704 39 H 4.219863 8.311657 6.825202 4.466336 7.362023 36 37 38 39 36 H 0.000000 37 H 2.384894 0.000000 38 H 4.016587 5.429628 0.000000 39 H 5.606091 6.932098 2.485751 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.644182 -1.321883 -0.524291 2 15 0 -4.726818 0.069438 0.689632 3 8 0 -3.109067 -0.198081 0.601158 4 8 0 -1.071140 -1.345591 -0.457638 5 8 0 -2.990164 -2.725323 0.144810 6 8 0 -5.051746 0.839981 -0.664962 7 8 0 -4.852549 1.229622 1.785385 8 8 0 1.661304 3.325858 0.684900 9 8 0 0.043756 2.896333 -1.341435 10 8 0 1.154320 0.189646 0.639953 11 8 0 -3.278921 -0.962815 -1.823537 12 8 0 -5.443925 -1.195077 0.990856 13 8 0 3.092349 -0.098959 -1.634941 14 8 0 6.767021 -2.143397 0.152079 15 7 0 3.514731 0.246900 0.605359 16 7 0 4.918996 -1.092790 -0.691507 17 6 0 -0.270574 -0.396684 -1.210056 18 6 0 2.280868 1.027948 0.795257 19 6 0 0.223080 0.720879 -0.307199 20 6 0 2.091590 2.252233 -0.127367 21 6 0 0.954540 1.825695 -1.090521 22 6 0 3.789231 -0.305403 -0.649291 23 6 0 5.807805 -1.421825 0.359933 24 6 0 4.319596 -0.039871 1.693132 25 6 0 5.422979 -0.813690 1.623590 26 1 0 -3.907864 -2.711870 0.492364 27 1 0 -4.558162 0.402947 -1.404457 28 1 0 -5.277816 0.885918 2.588743 29 1 0 0.909405 3.730116 0.208425 30 1 0 0.314994 3.345516 -2.156895 31 1 0 5.124828 -1.503579 -1.595663 32 1 0 -0.860816 0.013399 -2.035180 33 1 0 0.575724 -0.960724 -1.604471 34 1 0 2.328418 1.395424 1.824201 35 1 0 -0.625728 1.166898 0.228325 36 1 0 3.016428 2.508130 -0.660820 37 1 0 1.374682 1.436713 -2.018927 38 1 0 3.998438 0.414941 2.623567 39 1 0 6.031788 -1.009182 2.495821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3892528 0.0845636 0.0784178 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.7056938989 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45879047 A.U. after 12 cycles Convg = 0.8420D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003773984 RMS 0.000814363 Step number 59 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00188 0.00299 0.00337 0.00472 0.00520 Eigenvalues --- 0.00572 0.00770 0.01150 0.01451 0.01560 Eigenvalues --- 0.01734 0.02426 0.02507 0.02608 0.02643 Eigenvalues --- 0.02685 0.02808 0.02847 0.02986 0.03492 Eigenvalues --- 0.03686 0.04104 0.04269 0.04638 0.05226 Eigenvalues --- 0.05370 0.05487 0.05719 0.05930 0.06026 Eigenvalues --- 0.06367 0.06687 0.07085 0.07642 0.08025 Eigenvalues --- 0.08663 0.10674 0.11889 0.13967 0.14307 Eigenvalues --- 0.14648 0.14718 0.15052 0.15535 0.15883 Eigenvalues --- 0.15990 0.16010 0.16101 0.16305 0.16315 Eigenvalues --- 0.16677 0.16785 0.17405 0.18016 0.18420 Eigenvalues --- 0.19883 0.19972 0.20922 0.21722 0.22053 Eigenvalues --- 0.22429 0.22622 0.23390 0.23721 0.24577 Eigenvalues --- 0.24890 0.25069 0.25504 0.27046 0.28148 Eigenvalues --- 0.28697 0.30834 0.33642 0.33828 0.34112 Eigenvalues --- 0.34206 0.34320 0.34417 0.34819 0.36273 Eigenvalues --- 0.37491 0.38850 0.41892 0.43866 0.45514 Eigenvalues --- 0.48535 0.48691 0.49190 0.50970 0.51274 Eigenvalues --- 0.51763 0.52389 0.54006 0.55937 0.57690 Eigenvalues --- 0.61032 0.61627 0.63969 0.65955 0.75307 Eigenvalues --- 0.77420 0.78277 0.83493 0.89984 0.93502 Eigenvalues --- 0.94657 0.95285 0.98995 0.99995 1.01971 Eigenvalues --- 1.404271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.65804 0.40136 0.05396 -0.36213 0.35260 DIIS coeff's: -0.10383 Cosine: 0.982 > 0.620 Length: 0.925 GDIIS step was calculated using 6 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.05836703 RMS(Int)= 0.00075492 Iteration 2 RMS(Cart)= 0.00130447 RMS(Int)= 0.00001758 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00001756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001756 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13130 -0.00377 -0.00201 -0.00002 -0.00203 3.12927 R2 2.97562 0.00369 0.00339 -0.00030 0.00309 2.97872 R3 3.00997 -0.00187 -0.00097 -0.00576 -0.00673 3.00324 R4 2.81554 0.00025 -0.00075 0.00158 0.00083 2.81637 R5 3.10313 0.00276 -0.00101 0.00021 -0.00080 3.10233 R6 3.00831 -0.00194 0.00076 -0.00206 -0.00130 3.00701 R7 3.02504 -0.00254 -0.00173 -0.00195 -0.00367 3.02137 R8 2.80545 0.00153 0.00057 0.00162 0.00219 2.80763 R9 2.74334 0.00116 -0.00024 0.00312 0.00289 2.74622 R10 1.85458 0.00166 0.00183 0.00079 0.00262 1.85720 R11 1.87214 -0.00039 -0.00096 0.00223 0.00127 1.87341 R12 1.83641 0.00025 0.00029 -0.00009 0.00020 1.83661 R13 2.67087 0.00018 0.00061 0.00037 0.00098 2.67185 R14 1.84750 -0.00034 0.00011 -0.00039 -0.00028 1.84722 R15 2.69824 0.00010 -0.00021 -0.00074 -0.00096 2.69729 R16 1.83246 -0.00016 -0.00016 0.00013 -0.00003 1.83242 R17 2.66979 0.00019 0.00019 0.00063 0.00083 2.67062 R18 2.70337 -0.00022 -0.00027 0.00049 0.00021 2.70359 R19 2.31426 0.00031 -0.00019 -0.00010 -0.00030 2.31396 R20 2.30203 0.00020 -0.00001 0.00014 0.00013 2.30216 R21 2.78279 -0.00002 -0.00017 -0.00080 -0.00097 2.78182 R22 2.64193 -0.00002 0.00030 0.00128 0.00159 2.64351 R23 2.61390 -0.00001 -0.00002 -0.00017 -0.00019 2.61372 R24 2.60352 0.00024 0.00034 -0.00014 0.00020 2.60373 R25 2.67500 -0.00014 0.00001 -0.00057 -0.00056 2.67443 R26 1.91657 0.00007 0.00016 -0.00026 -0.00010 1.91647 R27 2.87076 -0.00039 -0.00006 -0.00229 -0.00236 2.86840 R28 2.06783 0.00017 0.00026 -0.00002 0.00024 2.06808 R29 2.06138 -0.00008 0.00030 -0.00012 0.00018 2.06156 R30 2.91896 -0.00006 -0.00011 0.00161 0.00153 2.92049 R31 2.06666 0.00003 0.00017 -0.00012 0.00005 2.06671 R32 2.90873 -0.00015 -0.00008 -0.00124 -0.00134 2.90739 R33 2.07543 -0.00019 -0.00032 -0.00028 -0.00060 2.07482 R34 2.92907 0.00030 -0.00045 0.00124 0.00079 2.92985 R35 2.07473 -0.00029 -0.00008 -0.00080 -0.00088 2.07385 R36 2.06124 -0.00016 -0.00012 -0.00027 -0.00038 2.06086 R37 2.74807 0.00042 0.00039 0.00021 0.00060 2.74868 R38 2.55014 0.00001 -0.00007 0.00003 -0.00004 2.55010 R39 2.04903 0.00015 0.00019 -0.00022 -0.00002 2.04900 R40 2.04375 0.00009 0.00015 -0.00033 -0.00018 2.04357 A1 1.83561 -0.00059 -0.00132 -0.00421 -0.00552 1.83009 A2 1.82484 -0.00253 0.00239 -0.00493 -0.00257 1.82227 A3 1.88527 0.00150 0.00078 0.00019 0.00094 1.88621 A4 1.75783 0.00183 0.00260 0.00987 0.01245 1.77029 A5 2.05571 -0.00018 -0.00155 -0.00003 -0.00159 2.05412 A6 2.07845 -0.00043 -0.00237 -0.00182 -0.00422 2.07423 A7 1.80708 0.00299 -0.00157 0.00546 0.00389 1.81097 A8 1.80527 -0.00101 0.00070 -0.00299 -0.00225 1.80302 A9 1.92628 -0.00230 0.00054 -0.00251 -0.00199 1.92429 A10 1.78812 -0.00073 -0.00117 0.00068 -0.00048 1.78765 A11 2.07869 0.00056 0.00100 -0.00104 -0.00004 2.07866 A12 2.02695 0.00062 0.00024 0.00071 0.00095 2.02790 A13 2.00808 -0.00226 0.01345 -0.00832 0.00513 2.01321 A14 2.11662 0.00020 0.00218 0.00089 0.00307 2.11969 A15 1.91750 -0.00177 0.00741 -0.00609 0.00131 1.91882 A16 1.89646 -0.00087 -0.00188 -0.00036 -0.00224 1.89422 A17 1.92187 -0.00030 0.00072 -0.00314 -0.00242 1.91945 A18 1.84227 -0.00003 0.00181 -0.00264 -0.00083 1.84144 A19 1.89304 -0.00006 -0.00024 0.00008 -0.00016 1.89288 A20 1.95143 -0.00000 -0.00081 -0.00147 -0.00240 1.94903 A21 2.08263 -0.00048 -0.00024 0.00012 -0.00013 2.08250 A22 2.08990 0.00020 -0.00005 -0.00018 -0.00023 2.08966 A23 2.10551 0.00029 0.00014 0.00028 0.00042 2.10593 A24 2.24589 0.00007 0.00014 0.00013 0.00026 2.24615 A25 2.01000 -0.00006 -0.00011 0.00005 -0.00007 2.00993 A26 2.02707 -0.00001 0.00004 -0.00011 -0.00008 2.02699 A27 1.93053 0.00150 0.00550 0.00098 0.00648 1.93701 A28 1.91593 -0.00058 -0.00065 -0.00205 -0.00268 1.91325 A29 1.85174 -0.00070 -0.00177 -0.00182 -0.00361 1.84813 A30 1.92595 -0.00023 -0.00100 0.00118 0.00019 1.92614 A31 1.92108 -0.00026 -0.00169 -0.00006 -0.00176 1.91932 A32 1.91730 0.00026 -0.00044 0.00167 0.00124 1.91854 A33 1.91690 0.00045 -0.00129 0.00254 0.00126 1.91815 A34 1.88276 0.00012 0.00030 -0.00001 0.00027 1.88303 A35 1.91503 -0.00008 0.00109 0.00041 0.00151 1.91653 A36 2.03313 -0.00078 0.00031 -0.00261 -0.00229 2.03084 A37 1.83705 0.00012 0.00025 -0.00106 -0.00082 1.83623 A38 1.87651 0.00018 -0.00055 0.00079 0.00024 1.87676 A39 1.90905 0.00035 -0.00063 0.00426 0.00369 1.91274 A40 1.86935 -0.00009 -0.00094 -0.00209 -0.00309 1.86626 A41 1.90824 0.00001 0.00057 0.00006 0.00066 1.90889 A42 1.96059 -0.00052 -0.00174 -0.00103 -0.00273 1.95786 A43 1.91496 0.00016 0.00231 0.00002 0.00232 1.91728 A44 1.90067 0.00010 0.00035 -0.00126 -0.00093 1.89974 A45 1.87141 0.00027 -0.00052 0.00426 0.00374 1.87515 A46 1.92072 -0.00010 0.00001 -0.00037 -0.00034 1.92037 A47 1.93761 -0.00011 0.00050 -0.00218 -0.00169 1.93592 A48 1.81619 -0.00030 -0.00041 -0.00229 -0.00274 1.81345 A49 1.95168 -0.00003 0.00011 -0.00130 -0.00117 1.95050 A50 1.96077 0.00025 0.00022 0.00203 0.00226 1.96303 A51 1.90129 -0.00030 0.00080 -0.00476 -0.00392 1.89737 A52 1.95065 0.00002 -0.00088 0.00359 0.00273 1.95338 A53 1.94284 0.00001 0.00084 -0.00014 0.00069 1.94353 A54 1.80277 0.00016 -0.00044 -0.00142 -0.00193 1.80084 A55 1.93931 0.00002 0.00010 0.00127 0.00139 1.94070 A56 1.92247 0.00008 -0.00051 0.00134 0.00084 1.92332 A57 2.14595 -0.00004 0.00019 0.00052 0.00070 2.14665 A58 2.13923 0.00023 0.00007 -0.00006 0.00000 2.13923 A59 1.99795 -0.00019 -0.00026 -0.00051 -0.00077 1.99718 A60 2.10059 0.00008 0.00006 0.00015 0.00022 2.10081 A61 2.21974 -0.00010 -0.00001 -0.00061 -0.00062 2.21912 A62 1.96285 0.00002 -0.00005 0.00046 0.00041 1.96325 A63 2.15810 -0.00012 0.00003 -0.00010 -0.00008 2.15803 A64 1.99930 -0.00002 -0.00006 -0.00030 -0.00036 1.99893 A65 2.12577 0.00014 0.00003 0.00041 0.00044 2.12621 A66 2.09549 -0.00005 -0.00002 -0.00022 -0.00023 2.09526 A67 2.06719 -0.00003 -0.00010 -0.00022 -0.00032 2.06687 A68 2.12041 0.00008 0.00012 0.00046 0.00059 2.12100 D1 3.09830 0.00215 0.02868 0.01084 0.03949 3.13779 D2 -1.34125 0.00305 0.03183 0.01842 0.05027 -1.29098 D3 0.88889 0.00186 0.03085 0.01332 0.04419 0.93308 D4 -1.48287 -0.00186 0.02843 -0.05071 -0.02228 -1.50515 D5 2.90765 0.00039 0.02542 -0.04763 -0.02221 2.88544 D6 0.61745 -0.00049 0.02745 -0.05373 -0.02627 0.59118 D7 0.85469 0.00012 -0.08471 0.01286 -0.07180 0.78289 D8 2.75581 -0.00062 -0.08450 0.01027 -0.07426 2.68155 D9 -1.25144 0.00045 -0.08603 0.01772 -0.06833 -1.31977 D10 -1.23342 0.00019 0.02386 -0.00846 0.01542 -1.21800 D11 -3.09378 0.00034 0.02539 -0.00998 0.01542 -3.07836 D12 1.00994 0.00149 0.02439 -0.00761 0.01676 1.02670 D13 0.74386 0.00118 0.01939 0.02567 0.04513 0.78899 D14 2.61715 0.00078 0.01943 0.02436 0.04375 2.66089 D15 -1.40180 0.00139 0.01944 0.02517 0.04458 -1.35722 D16 -1.95006 0.00223 0.00288 0.01709 0.01999 -1.93007 D17 2.45845 -0.00043 0.00474 0.01193 0.01666 2.47511 D18 0.16266 -0.00102 0.00422 0.01221 0.01643 0.17909 D19 1.76701 -0.00027 -0.02620 0.03778 0.01157 1.77858 D20 -0.36241 -0.00058 -0.02818 0.03703 0.00885 -0.35356 D21 -2.43315 -0.00018 -0.02636 0.03716 0.01082 -2.42233 D22 -2.33043 0.00011 -0.00641 0.01396 0.00756 -2.32287 D23 -0.36563 -0.00015 -0.00716 0.01333 0.00615 -0.35948 D24 1.81623 0.00003 -0.00651 0.01412 0.00761 1.82384 D25 -2.64916 0.00008 0.00555 -0.02230 -0.01678 -2.66595 D26 1.65315 0.00004 0.00609 -0.01977 -0.01364 1.63951 D27 -0.50474 -0.00009 0.00679 -0.02406 -0.01727 -0.52201 D28 -2.22429 0.00039 -0.00727 -0.01001 -0.01728 -2.24157 D29 0.00825 -0.00020 -0.00756 -0.01157 -0.01912 -0.01087 D30 2.04757 0.00004 -0.00745 -0.01040 -0.01786 2.02971 D31 2.38633 -0.00018 0.00593 0.01878 0.02470 2.41103 D32 0.25726 0.00031 0.00895 0.01882 0.02774 0.28499 D33 -1.79960 0.00023 0.00875 0.02145 0.03021 -1.76939 D34 1.13979 0.00012 0.00038 0.01026 0.01063 1.15042 D35 -1.00652 0.00018 0.00081 0.01013 0.01095 -0.99557 D36 -3.08308 0.00033 0.00115 0.01142 0.01257 -3.07051 D37 -1.89362 0.00004 0.00196 0.00798 0.00993 -1.88369 D38 2.24325 0.00010 0.00239 0.00785 0.01025 2.25351 D39 0.16669 0.00025 0.00273 0.00914 0.01187 0.17857 D40 0.08652 0.00007 0.00061 0.00315 0.00377 0.09028 D41 -3.06619 -0.00013 0.00077 -0.00258 -0.00182 -3.06800 D42 3.11894 0.00015 -0.00100 0.00542 0.00443 3.12337 D43 -0.03377 -0.00006 -0.00084 -0.00031 -0.00115 -0.03492 D44 3.07095 0.00001 -0.00065 0.00022 -0.00043 3.07052 D45 -0.07685 0.00002 -0.00116 0.00099 -0.00018 -0.07703 D46 0.03898 -0.00002 0.00098 -0.00208 -0.00110 0.03788 D47 -3.10882 -0.00001 0.00046 -0.00131 -0.00085 -3.10967 D48 -3.13507 -0.00014 -0.00084 -0.00402 -0.00486 -3.13993 D49 0.01759 0.00007 -0.00099 0.00169 0.00069 0.01828 D50 -0.01742 -0.00000 0.00130 0.00019 0.00149 -0.01593 D51 3.13524 0.00021 0.00115 0.00589 0.00704 -3.14091 D52 3.13624 0.00001 0.00097 0.00023 0.00120 3.13744 D53 -0.00325 -0.00001 0.00245 -0.00070 0.00174 -0.00151 D54 0.01879 -0.00013 -0.00119 -0.00401 -0.00520 0.01359 D55 -3.12071 -0.00015 0.00029 -0.00494 -0.00466 -3.12536 D56 1.17094 -0.00000 -0.00162 -0.01891 -0.02050 1.15044 D57 -3.03897 -0.00021 -0.00426 -0.01936 -0.02364 -3.06261 D58 -0.92219 -0.00032 -0.00342 -0.02163 -0.02503 -0.94723 D59 -2.98872 0.00011 0.00062 -0.02006 -0.01942 -3.00814 D60 -0.91544 -0.00010 -0.00202 -0.02050 -0.02255 -0.93799 D61 1.20133 -0.00021 -0.00118 -0.02277 -0.02394 1.17739 D62 -0.86974 0.00011 -0.00168 -0.01723 -0.01890 -0.88863 D63 1.20354 -0.00010 -0.00432 -0.01767 -0.02203 1.18151 D64 -2.96287 -0.00020 -0.00349 -0.01995 -0.02343 -2.98629 D65 1.77042 -0.00008 0.00261 0.00029 0.00290 1.77332 D66 -0.26450 0.00006 0.00302 -0.00007 0.00296 -0.26155 D67 -2.38501 -0.00004 0.00295 -0.00038 0.00257 -2.38245 D68 -2.34883 0.00006 0.00136 0.00178 0.00313 -2.34570 D69 1.89943 0.00019 0.00177 0.00142 0.00319 1.90262 D70 -0.22108 0.00009 0.00169 0.00111 0.00280 -0.21828 D71 -0.29377 -0.00014 0.00146 -0.00061 0.00085 -0.29292 D72 -2.32869 -0.00001 0.00187 -0.00097 0.00091 -2.32778 D73 1.83399 -0.00011 0.00180 -0.00129 0.00052 1.83451 D74 -2.48229 -0.00028 -0.00572 -0.01914 -0.02486 -2.50715 D75 -0.40646 -0.00030 -0.00659 -0.01793 -0.02451 -0.43098 D76 1.65435 -0.00010 -0.00740 -0.01656 -0.02396 1.63040 D77 1.70444 -0.00034 -0.00336 -0.02242 -0.02577 1.67866 D78 -2.50292 -0.00036 -0.00423 -0.02120 -0.02543 -2.52835 D79 -0.44210 -0.00016 -0.00504 -0.01983 -0.02488 -0.46698 D80 -0.42050 -0.00027 -0.00537 -0.02090 -0.02627 -0.44677 D81 1.65532 -0.00029 -0.00625 -0.01968 -0.02593 1.62940 D82 -2.56704 -0.00009 -0.00705 -0.01831 -0.02537 -2.59241 D83 0.43848 -0.00022 0.00320 0.00239 0.00558 0.44407 D84 -1.60283 0.00003 0.00292 0.00711 0.01001 -1.59281 D85 2.60782 -0.00013 0.00327 0.00578 0.00906 2.61688 D86 2.43870 -0.00011 0.00238 0.00596 0.00833 2.44703 D87 0.39739 0.00014 0.00210 0.01067 0.01276 0.41015 D88 -1.67515 -0.00001 0.00246 0.00934 0.01180 -1.66335 D89 -1.73004 -0.00019 0.00238 0.00403 0.00640 -1.72364 D90 2.51183 0.00006 0.00210 0.00874 0.01083 2.52266 D91 0.43930 -0.00010 0.00245 0.00742 0.00988 0.44917 D92 -3.13443 -0.00010 -0.00056 -0.00274 -0.00330 -3.13773 D93 -0.00727 0.00000 0.00049 -0.00056 -0.00007 -0.00733 D94 0.00489 -0.00008 -0.00216 -0.00172 -0.00389 0.00100 D95 3.13205 0.00002 -0.00111 0.00046 -0.00066 3.13140 D96 -0.02309 0.00010 0.00068 0.00315 0.00383 -0.01927 D97 3.13338 0.00000 -0.00040 0.00090 0.00050 3.13388 D98 3.12514 0.00009 0.00123 0.00233 0.00356 3.12871 D99 -0.00157 -0.00001 0.00015 0.00009 0.00024 -0.00133 Item Value Threshold Converged? Maximum Force 0.003774 0.002500 NO RMS Force 0.000814 0.001667 YES Maximum Displacement 0.283301 0.010000 NO RMS Displacement 0.058223 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.786568 0.000000 3 O 1.655936 1.641683 0.000000 4 O 1.576268 4.083748 2.562276 0.000000 5 O 1.589248 3.300730 2.564668 2.450141 0.000000 6 O 3.236988 1.591242 2.543608 4.566529 4.142530 7 O 4.086403 1.598840 2.541564 5.085154 4.651496 8 O 6.453114 7.205947 5.949627 5.527857 7.672987 9 O 5.087701 6.017492 4.893778 4.471609 6.582596 10 O 4.253761 5.885927 4.282095 2.916413 5.110554 11 O 1.490359 3.108722 2.548417 2.624743 2.651833 12 O 3.198562 1.485736 2.567344 4.600561 2.971976 13 O 6.034086 8.237631 6.652653 4.557903 6.921761 14 O 9.504223 11.718567 10.081169 7.935209 9.810576 15 N 6.470321 8.247385 6.640608 4.983730 7.191594 16 N 7.611820 9.843953 8.205343 6.039794 8.163802 17 C 2.643264 4.893674 3.383933 1.453237 3.836586 18 C 5.619052 7.078857 5.531677 4.296048 6.523055 19 C 3.542724 5.133071 3.601755 2.448602 4.759362 20 C 5.959913 7.251521 5.821066 4.805330 7.141881 21 C 4.835878 6.286556 4.893573 3.818952 6.171355 22 C 6.555396 8.667494 7.040947 5.010562 7.285432 23 C 8.526092 10.644056 9.006240 6.955605 8.928634 24 C 7.418990 9.070881 7.487076 5.952000 7.951528 25 C 8.368835 10.198915 8.593785 6.849745 8.767821 26 H 2.134694 2.840624 2.604647 3.286604 0.982788 27 H 2.727447 2.125460 2.567004 4.062182 3.758031 28 H 4.630296 2.136022 3.121364 5.625062 4.904936 29 H 6.218712 6.790261 5.658661 5.477953 7.557670 30 H 5.794923 6.789165 5.728857 5.183401 7.315363 31 H 7.906058 10.288966 8.664336 6.356223 8.448756 32 H 2.693738 4.772301 3.485815 2.092291 4.095570 33 H 3.414566 5.887498 4.366767 2.042096 4.346864 34 H 6.126329 7.245881 5.778306 4.921260 6.948862 35 H 3.322665 4.327521 2.906195 2.661693 4.603916 36 H 6.855965 8.285142 6.846048 5.630074 8.032073 37 H 5.124453 6.904580 5.497456 4.022315 6.424122 38 H 7.534925 8.886379 7.372341 6.177023 8.051475 39 H 9.187365 10.909696 9.335030 7.702620 9.485668 6 7 8 9 10 6 O 0.000000 7 O 2.486586 0.000000 8 O 7.366187 6.958088 0.000000 9 O 5.695231 6.158529 2.633130 0.000000 10 O 6.422949 6.194002 3.183378 3.536100 0.000000 11 O 2.795701 4.514178 6.985378 5.105743 5.194672 12 O 2.653091 2.619256 8.444576 7.328217 6.730470 13 O 8.397141 8.807061 4.365865 4.273561 3.016270 14 O 12.290238 12.182888 7.497980 8.529750 6.100256 15 N 8.745769 8.489820 3.595532 4.780759 2.362331 16 N 10.255618 10.350447 5.654199 6.326727 4.199521 17 C 5.030719 5.722743 4.594092 3.288492 2.409813 18 C 7.537945 7.193495 2.386871 3.616843 1.413232 19 C 5.370539 5.542115 3.128364 2.411079 1.430676 20 C 7.402969 7.308674 1.413883 2.468474 2.393220 21 C 6.234562 6.578212 2.429903 1.427343 2.386578 22 C 9.018331 9.124778 4.409633 4.969894 2.981672 23 C 11.209068 11.050731 6.309889 7.396769 4.934118 24 C 9.735680 9.205607 4.411613 6.011741 3.339981 25 C 10.884640 10.421206 5.675661 7.176561 4.490998 26 H 3.828430 4.201595 8.207774 7.121372 5.823696 27 H 0.991366 3.314827 7.310264 5.426523 6.163891 28 H 3.263144 0.971891 7.595057 7.008823 6.712693 29 H 6.776249 6.527134 0.977505 1.965443 3.575916 30 H 6.302294 6.973360 3.142511 0.969678 4.298837 31 H 10.607813 10.911064 6.356224 6.717233 4.870386 32 H 4.564272 5.681392 4.960958 3.072999 3.356676 33 H 6.039793 6.771137 4.977892 3.866678 2.596765 34 H 7.836898 7.143030 2.344567 4.187804 2.059341 35 H 4.609760 4.546132 3.149284 2.429252 2.072288 36 H 8.358251 8.380420 2.076415 3.074813 3.245170 37 H 6.749316 7.380190 3.313505 2.088143 2.931301 38 H 9.642283 8.847762 4.216989 6.130316 3.467420 39 H 11.688860 11.056343 6.423502 8.116356 5.349985 11 12 13 14 15 11 O 0.000000 12 O 3.624993 0.000000 13 O 6.504683 9.054187 0.000000 14 O 10.359336 12.239103 4.568966 0.000000 15 N 7.332523 9.054322 2.306907 4.061357 0.000000 16 N 8.335175 10.498217 2.283469 2.286988 2.334441 17 C 3.118503 5.696730 3.468658 7.426877 4.274986 18 C 6.456706 8.019320 2.800208 5.530828 1.472074 19 C 4.169593 6.147510 3.295431 7.172362 3.455149 20 C 6.484886 8.385115 2.954737 6.419159 2.564295 21 C 5.128761 7.435298 2.923815 7.144743 3.451263 22 C 7.244363 9.429991 1.224493 3.590064 1.398887 23 C 9.399729 11.233560 3.619589 1.218250 2.846268 24 C 8.427031 9.787721 3.548554 3.576223 1.383120 25 C 9.376701 10.819324 4.070061 2.395798 2.408796 26 H 2.991025 2.148674 7.818520 10.702481 7.982626 27 H 1.930793 2.993732 7.862239 11.839562 8.439359 28 H 5.201772 2.627862 9.445956 12.576672 8.973330 29 H 6.579549 8.114217 4.765127 8.291319 4.366647 30 H 5.631375 8.103057 4.434473 8.766536 5.234169 31 H 8.505106 10.911093 2.470845 2.481919 3.240897 32 H 2.607587 5.664960 4.056665 8.288076 5.151012 33 H 3.856602 6.565243 2.735300 6.612177 3.915308 34 H 7.073397 8.186280 3.844887 5.916795 2.051278 35 H 3.974519 5.467573 4.370578 8.105860 4.252307 36 H 7.294518 9.413124 2.759388 6.021494 2.635119 37 H 5.263895 7.973670 2.321187 6.817315 3.580863 38 H 8.621272 9.621315 4.384850 4.507801 2.081820 39 H 10.270461 11.478018 5.151419 2.704988 3.389264 16 17 18 19 20 16 N 0.000000 17 C 5.315297 0.000000 18 C 3.696808 3.553388 0.000000 19 C 5.067031 1.517893 2.353154 0.000000 20 C 4.409753 3.714999 1.545457 2.420461 0.000000 21 C 4.936232 2.536549 2.437969 1.538525 1.550411 22 C 1.377834 4.148921 2.478020 3.744980 3.106683 23 C 1.415248 6.405139 4.315527 6.030958 5.244853 24 C 2.675190 5.463082 2.469690 4.622257 3.680746 25 C 2.386046 6.401804 3.734315 5.759088 4.855178 26 H 9.073984 4.636953 7.222361 5.435803 7.810593 27 H 9.772641 4.467993 7.320912 5.042323 7.169429 28 H 10.851840 6.406551 7.718695 6.220620 7.971408 29 H 6.329672 4.499911 3.087274 3.114523 1.921870 30 H 6.545469 3.892118 4.234144 3.211845 2.906347 31 H 1.014151 5.586682 4.496147 5.559485 5.036854 32 H 6.105428 1.094379 4.360644 2.158134 4.176835 33 H 4.511335 1.090931 3.573938 2.150618 3.854491 34 H 4.384545 4.379503 1.093657 3.063434 2.145398 35 H 6.068444 2.154389 2.949875 1.097949 2.930874 36 H 4.059487 4.434034 2.202284 3.336576 1.097433 37 H 4.541535 2.595379 2.977249 2.183930 2.181890 38 H 3.756765 5.801310 2.581302 4.781819 3.823360 39 H 3.377044 7.360246 4.594224 6.678605 5.751130 21 22 23 24 25 21 C 0.000000 22 C 3.570574 0.000000 23 C 6.014427 2.517835 0.000000 24 C 4.747728 2.417286 2.429499 0.000000 25 C 5.855131 2.845634 1.454538 1.349454 0.000000 26 H 6.849070 8.166008 9.802753 8.702370 9.562206 27 H 5.878838 8.566639 10.795942 9.500803 10.593329 28 H 7.340772 9.674799 11.461679 9.576952 10.765745 29 H 2.303869 5.024416 7.107311 5.299130 6.561175 30 H 1.963112 5.245779 7.684201 6.501596 7.588866 31 H 5.356966 2.028570 2.072678 3.689208 3.306087 32 H 2.738771 4.924838 7.287519 6.409443 7.356236 33 H 2.842382 3.480806 5.672299 5.115325 5.876891 34 H 3.249474 3.338010 4.709300 2.457406 3.806726 35 H 2.159615 4.745906 6.938492 5.282995 6.506717 36 H 2.215611 2.902999 4.919653 3.708276 4.695779 37 H 1.090559 3.265576 5.776588 4.955777 5.884525 38 H 5.003950 3.358460 3.431294 1.084286 2.130674 39 H 6.831072 3.926976 2.186895 2.125209 1.081411 26 27 28 29 30 26 H 0.000000 27 H 3.613514 0.000000 28 H 4.332342 4.088251 0.000000 29 H 8.040979 6.734816 7.240590 0.000000 30 H 7.878024 5.969125 7.854724 2.469612 0.000000 31 H 9.394062 10.045151 11.447825 6.948027 6.833343 32 H 4.809126 3.891313 6.463873 4.661350 3.527365 33 H 5.247986 5.409417 7.417468 5.022258 4.316553 34 H 7.555600 7.750929 7.579350 3.176259 4.868324 35 H 5.111778 4.450368 5.243411 2.954935 3.368697 36 H 8.751654 8.066567 9.059503 2.587331 3.192875 37 H 7.186241 6.252675 8.161776 3.233647 2.191123 38 H 8.713914 9.517344 9.154492 5.141767 6.708998 39 H 10.240838 11.446954 11.329790 7.348657 8.557280 31 32 33 34 35 31 H 0.000000 32 H 6.275194 0.000000 33 H 4.661657 1.789276 0.000000 34 H 5.283258 5.193035 4.531932 0.000000 35 H 6.616927 2.542936 3.054936 3.340031 0.000000 36 H 4.608341 4.834670 4.360264 2.808289 3.968605 37 H 4.772789 2.678490 2.538918 3.954186 3.024642 38 H 4.770281 6.753357 5.640773 2.094549 5.237181 39 H 4.219699 8.343800 6.873038 4.466235 7.348740 36 37 38 39 36 H 0.000000 37 H 2.389934 0.000000 38 H 4.024350 5.423387 0.000000 39 H 5.609899 6.924863 2.486620 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.665622 -1.265316 -0.607812 2 15 0 -4.732344 0.023313 0.746093 3 8 0 -3.115113 -0.208825 0.585465 4 8 0 -1.090813 -1.296692 -0.547678 5 8 0 -3.031624 -2.698171 -0.025851 6 8 0 -5.130680 0.832241 -0.565019 7 8 0 -4.832271 1.141905 1.884097 8 8 0 1.682197 3.306503 0.747780 9 8 0 0.104444 2.940898 -1.328370 10 8 0 1.150043 0.171153 0.605341 11 8 0 -3.301440 -0.822511 -1.880930 12 8 0 -5.411097 -1.266738 1.033274 13 8 0 3.151464 -0.039201 -1.641424 14 8 0 6.763215 -2.176487 0.164874 15 7 0 3.511922 0.213866 0.623052 16 7 0 4.943623 -1.083811 -0.686864 17 6 0 -0.285069 -0.323852 -1.266188 18 6 0 2.279040 0.996286 0.809659 19 6 0 0.234022 0.750829 -0.328316 20 6 0 2.119481 2.248488 -0.081950 21 6 0 0.997794 1.856253 -1.077814 22 6 0 3.816972 -0.291764 -0.645084 23 6 0 5.801487 -1.458663 0.374495 24 6 0 4.284934 -0.120212 1.720260 25 6 0 5.384345 -0.899639 1.650883 26 1 0 -3.925399 -2.675872 0.382244 27 1 0 -4.692648 0.404206 -1.344584 28 1 0 -5.201661 0.757003 2.696485 29 1 0 0.940153 3.724971 0.268435 30 1 0 0.405729 3.409651 -2.121952 31 1 0 5.175442 -1.455881 -1.601372 32 1 0 -0.879363 0.125153 -2.067984 33 1 0 0.549998 -0.882889 -1.690771 34 1 0 2.308096 1.333834 1.849517 35 1 0 -0.603171 1.205609 0.217372 36 1 0 3.057509 2.509554 -0.588218 37 1 0 1.431893 1.477289 -2.003700 38 1 0 3.941418 0.301634 2.658194 39 1 0 5.968049 -1.133560 2.530667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3851655 0.0839672 0.0782328 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2822.8314864282 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45919596 A.U. after 12 cycles Convg = 0.7963D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006007983 RMS 0.000699467 Step number 60 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.45D-01 RLast= 2.19D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00189 0.00305 0.00349 0.00469 0.00520 Eigenvalues --- 0.00575 0.00855 0.01149 0.01274 0.01456 Eigenvalues --- 0.01746 0.02387 0.02508 0.02607 0.02643 Eigenvalues --- 0.02684 0.02808 0.02853 0.02973 0.03485 Eigenvalues --- 0.03868 0.04128 0.04315 0.04635 0.05235 Eigenvalues --- 0.05351 0.05487 0.05707 0.05958 0.06004 Eigenvalues --- 0.06388 0.06683 0.07605 0.07638 0.08034 Eigenvalues --- 0.08657 0.10627 0.11908 0.14110 0.14453 Eigenvalues --- 0.14646 0.14805 0.15094 0.15678 0.15896 Eigenvalues --- 0.16002 0.16011 0.16048 0.16227 0.16411 Eigenvalues --- 0.16713 0.16881 0.17157 0.18009 0.18439 Eigenvalues --- 0.19865 0.19993 0.20957 0.21974 0.22336 Eigenvalues --- 0.22530 0.22779 0.23352 0.23712 0.24606 Eigenvalues --- 0.24907 0.25122 0.25509 0.27045 0.28196 Eigenvalues --- 0.28825 0.30816 0.33135 0.33652 0.33899 Eigenvalues --- 0.34214 0.34316 0.34418 0.34799 0.36235 Eigenvalues --- 0.37479 0.38948 0.41882 0.43780 0.45636 Eigenvalues --- 0.48279 0.48540 0.49170 0.50465 0.51128 Eigenvalues --- 0.51769 0.52249 0.53325 0.55139 0.57300 Eigenvalues --- 0.61035 0.61737 0.64017 0.66584 0.75733 Eigenvalues --- 0.77421 0.78144 0.81357 0.88619 0.93481 Eigenvalues --- 0.94615 0.95261 0.99027 1.00124 1.01777 Eigenvalues --- 1.366841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.26531 0.04984 -0.29187 -0.07169 -0.05007 DIIS coeff's: -0.14454 0.24302 Cosine: 0.850 > 0.560 Length: 1.441 GDIIS step was calculated using 7 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.08834382 RMS(Int)= 0.00206349 Iteration 2 RMS(Cart)= 0.00386107 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00001344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001344 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12927 -0.00266 -0.00160 0.00162 0.00002 3.12928 R2 2.97872 0.00214 0.00127 0.00160 0.00286 2.98158 R3 3.00324 0.00048 -0.00317 -0.00174 -0.00491 2.99834 R4 2.81637 -0.00023 0.00021 0.00017 0.00037 2.81675 R5 3.10233 0.00126 -0.00044 0.00101 0.00057 3.10290 R6 3.00701 -0.00136 -0.00324 -0.00142 -0.00467 3.00235 R7 3.02137 -0.00145 -0.00266 -0.00140 -0.00406 3.01731 R8 2.80763 0.00106 0.00018 0.00225 0.00243 2.81007 R9 2.74622 0.00001 0.00073 0.00143 0.00216 2.74839 R10 1.85720 0.00174 -0.00031 0.00451 0.00420 1.86140 R11 1.87341 -0.00061 0.00020 -0.00088 -0.00068 1.87273 R12 1.83661 0.00026 -0.00051 0.00067 0.00016 1.83677 R13 2.67185 -0.00005 0.00091 -0.00027 0.00063 2.67248 R14 1.84722 -0.00019 0.00028 -0.00013 0.00014 1.84736 R15 2.69729 0.00043 -0.00043 0.00104 0.00061 2.69790 R16 1.83242 -0.00007 0.00026 -0.00003 0.00023 1.83266 R17 2.67062 0.00011 -0.00019 -0.00122 -0.00140 2.66922 R18 2.70359 -0.00050 0.00137 -0.00070 0.00068 2.70426 R19 2.31396 -0.00000 0.00001 -0.00001 0.00000 2.31396 R20 2.30216 0.00014 0.00010 0.00007 0.00017 2.30233 R21 2.78182 0.00009 -0.00072 0.00194 0.00122 2.78303 R22 2.64351 -0.00029 0.00011 -0.00021 -0.00010 2.64341 R23 2.61372 0.00013 0.00002 0.00006 0.00008 2.61380 R24 2.60373 0.00023 -0.00018 0.00026 0.00008 2.60381 R25 2.67443 -0.00011 -0.00124 0.00018 -0.00106 2.67338 R26 1.91647 0.00012 -0.00051 0.00038 -0.00014 1.91633 R27 2.86840 -0.00050 -0.00036 -0.00170 -0.00206 2.86634 R28 2.06808 -0.00003 -0.00004 -0.00035 -0.00038 2.06769 R29 2.06156 0.00009 0.00017 -0.00007 0.00010 2.06166 R30 2.92049 -0.00011 0.00106 0.00000 0.00105 2.92154 R31 2.06671 0.00011 -0.00018 0.00033 0.00015 2.06686 R32 2.90739 0.00007 -0.00091 0.00085 -0.00006 2.90733 R33 2.07482 0.00019 0.00003 0.00030 0.00033 2.07515 R34 2.92985 -0.00034 0.00095 -0.00038 0.00056 2.93041 R35 2.07385 -0.00016 -0.00020 -0.00020 -0.00039 2.07345 R36 2.06086 -0.00015 -0.00015 -0.00068 -0.00083 2.06002 R37 2.74868 0.00020 -0.00017 0.00054 0.00037 2.74904 R38 2.55010 0.00001 -0.00019 0.00012 -0.00007 2.55003 R39 2.04900 0.00015 -0.00064 0.00050 -0.00014 2.04886 R40 2.04357 0.00014 -0.00062 0.00044 -0.00019 2.04338 A1 1.83009 0.00060 -0.00064 -0.00158 -0.00220 1.82790 A2 1.82227 -0.00258 -0.00407 -0.00027 -0.00436 1.81791 A3 1.88621 0.00135 0.00226 0.00107 0.00335 1.88956 A4 1.77029 0.00025 0.00622 -0.00188 0.00435 1.77464 A5 2.05412 0.00028 -0.00311 0.00180 -0.00132 2.05280 A6 2.07423 -0.00021 -0.00098 0.00035 -0.00062 2.07361 A7 1.81097 0.00103 -0.00214 0.00033 -0.00182 1.80914 A8 1.80302 0.00129 -0.00062 0.00661 0.00598 1.80900 A9 1.92429 -0.00295 0.00404 -0.00535 -0.00131 1.92298 A10 1.78765 -0.00112 0.00703 -0.00391 0.00313 1.79078 A11 2.07866 0.00110 -0.00380 0.00111 -0.00269 2.07597 A12 2.02790 0.00086 -0.00410 0.00207 -0.00201 2.02589 A13 2.01321 -0.00601 0.00463 -0.01107 -0.00644 2.00677 A14 2.11969 -0.00083 -0.00267 -0.00209 -0.00476 2.11494 A15 1.91882 -0.00120 -0.00012 -0.00269 -0.00281 1.91601 A16 1.89422 0.00033 0.00726 -0.00795 -0.00069 1.89354 A17 1.91945 0.00037 -0.00081 0.00082 0.00001 1.91946 A18 1.84144 0.00017 -0.00014 0.00233 0.00219 1.84363 A19 1.89288 0.00001 0.00052 0.00023 0.00075 1.89363 A20 1.94903 -0.00028 -0.00044 0.00041 0.00006 1.94909 A21 2.08250 -0.00023 -0.00057 0.00022 -0.00035 2.08215 A22 2.08966 0.00014 0.00043 -0.00008 0.00036 2.09002 A23 2.10593 0.00009 0.00006 -0.00014 -0.00008 2.10585 A24 2.24615 0.00007 -0.00056 0.00035 -0.00022 2.24593 A25 2.00993 -0.00007 0.00027 -0.00017 0.00010 2.01003 A26 2.02699 -0.00000 0.00034 -0.00010 0.00023 2.02722 A27 1.93701 -0.00034 0.00486 -0.00235 0.00250 1.93951 A28 1.91325 0.00018 -0.00273 0.00043 -0.00231 1.91095 A29 1.84813 -0.00003 0.00019 -0.00350 -0.00333 1.84480 A30 1.92614 -0.00011 -0.00082 -0.00044 -0.00125 1.92489 A31 1.91932 0.00021 -0.00150 0.00256 0.00108 1.92040 A32 1.91854 0.00009 0.00001 0.00326 0.00329 1.92184 A33 1.91815 -0.00023 0.00074 0.00045 0.00118 1.91933 A34 1.88303 0.00019 0.00006 0.00057 0.00068 1.88371 A35 1.91653 0.00005 0.00000 -0.00019 -0.00020 1.91633 A36 2.03084 -0.00005 -0.00100 -0.00102 -0.00204 2.02881 A37 1.83623 0.00015 -0.00014 -0.00027 -0.00040 1.83582 A38 1.87676 -0.00010 0.00035 0.00044 0.00079 1.87754 A39 1.91274 -0.00026 0.00281 -0.00196 0.00085 1.91359 A40 1.86626 0.00020 0.00026 0.00044 0.00072 1.86698 A41 1.90889 0.00008 -0.00199 0.00071 -0.00127 1.90763 A42 1.95786 -0.00016 -0.00096 -0.00059 -0.00159 1.95627 A43 1.91728 0.00026 0.00147 0.00160 0.00309 1.92037 A44 1.89974 -0.00012 -0.00172 -0.00020 -0.00192 1.89782 A45 1.87515 0.00000 0.00202 0.00022 0.00223 1.87738 A46 1.92037 -0.00002 0.00033 -0.00056 -0.00022 1.92015 A47 1.93592 0.00005 -0.00223 0.00018 -0.00204 1.93388 A48 1.81345 -0.00010 -0.00002 -0.00070 -0.00070 1.81275 A49 1.95050 0.00002 -0.00055 -0.00050 -0.00106 1.94944 A50 1.96303 0.00004 0.00069 0.00126 0.00194 1.96497 A51 1.89737 0.00004 -0.00297 0.00110 -0.00188 1.89549 A52 1.95338 -0.00001 0.00151 0.00013 0.00164 1.95502 A53 1.94353 0.00006 -0.00045 0.00069 0.00024 1.94378 A54 1.80084 -0.00003 0.00000 0.00037 0.00041 1.80125 A55 1.94070 -0.00002 0.00157 -0.00134 0.00022 1.94092 A56 1.92332 -0.00005 0.00037 -0.00100 -0.00064 1.92267 A57 2.14665 -0.00010 0.00008 -0.00017 -0.00009 2.14656 A58 2.13923 0.00015 -0.00038 0.00019 -0.00019 2.13904 A59 1.99718 -0.00005 0.00027 0.00005 0.00031 1.99749 A60 2.10081 0.00006 0.00020 0.00012 0.00032 2.10114 A61 2.21912 0.00002 -0.00100 0.00037 -0.00063 2.21849 A62 1.96325 -0.00008 0.00079 -0.00049 0.00030 1.96356 A63 2.15803 -0.00004 -0.00037 0.00021 -0.00016 2.15787 A64 1.99893 -0.00001 -0.00004 -0.00025 -0.00029 1.99864 A65 2.12621 0.00005 0.00041 0.00003 0.00044 2.12665 A66 2.09526 -0.00000 -0.00017 0.00006 -0.00010 2.09516 A67 2.06687 -0.00003 -0.00011 -0.00037 -0.00047 2.06640 A68 2.12100 0.00003 0.00029 0.00031 0.00060 2.12160 D1 3.13779 0.00117 0.05025 0.02011 0.07041 -3.07499 D2 -1.29098 0.00075 0.05545 0.01742 0.07287 -1.21811 D3 0.93308 -0.00029 0.05315 0.01830 0.07140 1.00448 D4 -1.50515 -0.00206 -0.02940 -0.03058 -0.05992 -1.56507 D5 2.88544 0.00045 -0.02687 -0.02917 -0.05606 2.82937 D6 0.59118 0.00030 -0.02873 -0.02932 -0.05809 0.53309 D7 0.78289 -0.00004 -0.00492 0.00240 -0.00250 0.78039 D8 2.68155 -0.00008 -0.00467 -0.00002 -0.00471 2.67685 D9 -1.31977 0.00038 -0.00404 0.00100 -0.00304 -1.32281 D10 -1.21800 -0.00102 -0.03346 -0.01465 -0.04812 -1.26612 D11 -3.07836 -0.00056 -0.04016 -0.01269 -0.05286 -3.13122 D12 1.02670 -0.00077 -0.03711 -0.01632 -0.05341 0.97329 D13 0.78899 -0.00142 -0.03677 -0.00039 -0.03717 0.75182 D14 2.66089 -0.00008 -0.03585 0.00554 -0.03029 2.63060 D15 -1.35722 0.00090 -0.03788 0.00566 -0.03222 -1.38944 D16 -1.93007 0.00131 -0.00054 -0.00303 -0.00358 -1.93365 D17 2.47511 0.00016 -0.00030 -0.00417 -0.00448 2.47064 D18 0.17909 -0.00098 0.00172 -0.00383 -0.00209 0.17700 D19 1.77858 -0.00037 -0.02316 -0.01590 -0.03905 1.73952 D20 -0.35356 -0.00013 -0.02349 -0.01408 -0.03757 -0.39113 D21 -2.42233 -0.00032 -0.02221 -0.01619 -0.03841 -2.46074 D22 -2.32287 -0.00000 0.01702 0.00223 0.01924 -2.30363 D23 -0.35948 -0.00013 0.01821 0.00126 0.01948 -0.34000 D24 1.82384 -0.00006 0.01775 0.00260 0.02035 1.84419 D25 -2.66595 0.00000 -0.01274 -0.00767 -0.02041 -2.68635 D26 1.63951 0.00003 -0.01185 -0.00884 -0.02070 1.61881 D27 -0.52201 0.00005 -0.01311 -0.00815 -0.02126 -0.54326 D28 -2.24157 -0.00006 -0.00128 0.00762 0.00634 -2.23523 D29 -0.01087 -0.00015 -0.00199 0.00705 0.00505 -0.00581 D30 2.02971 -0.00013 -0.00152 0.00780 0.00627 2.03598 D31 2.41103 -0.00008 0.00218 -0.00858 -0.00639 2.40464 D32 0.28499 0.00014 0.00158 -0.00700 -0.00540 0.27959 D33 -1.76939 0.00013 0.00452 -0.00738 -0.00286 -1.77225 D34 1.15042 0.00001 -0.00359 0.00235 -0.00123 1.14919 D35 -0.99557 -0.00001 -0.00354 0.00197 -0.00158 -0.99715 D36 -3.07051 0.00003 -0.00330 0.00220 -0.00110 -3.07161 D37 -1.88369 0.00004 -0.00283 0.00234 -0.00048 -1.88417 D38 2.25351 0.00001 -0.00278 0.00196 -0.00083 2.25268 D39 0.17857 0.00006 -0.00254 0.00220 -0.00035 0.17822 D40 0.09028 -0.00013 0.00436 -0.00154 0.00282 0.09310 D41 -3.06800 0.00002 0.00186 0.00275 0.00462 -3.06339 D42 3.12337 -0.00015 0.00362 -0.00153 0.00209 3.12546 D43 -0.03492 -0.00000 0.00112 0.00276 0.00388 -0.03104 D44 3.07052 -0.00002 -0.00147 -0.00045 -0.00191 3.06861 D45 -0.07703 -0.00003 -0.00218 -0.00098 -0.00316 -0.08019 D46 0.03788 0.00003 -0.00066 -0.00048 -0.00114 0.03675 D47 -3.10967 0.00002 -0.00137 -0.00101 -0.00238 -3.11205 D48 -3.13993 0.00012 -0.00533 -0.00044 -0.00577 3.13749 D49 0.01828 -0.00003 -0.00285 -0.00471 -0.00756 0.01072 D50 -0.01593 0.00018 0.00099 0.00518 0.00618 -0.00975 D51 -3.14091 0.00004 0.00348 0.00091 0.00439 -3.13652 D52 3.13744 0.00006 0.00330 0.00443 0.00773 -3.13802 D53 -0.00151 0.00003 0.00356 0.00381 0.00737 0.00586 D54 0.01359 0.00000 -0.00309 -0.00124 -0.00432 0.00927 D55 -3.12536 -0.00003 -0.00282 -0.00186 -0.00468 -3.13004 D56 1.15044 0.00005 0.00619 0.00029 0.00646 1.15690 D57 -3.06261 0.00003 0.00773 -0.00083 0.00692 -3.05568 D58 -0.94723 -0.00005 0.00591 -0.00036 0.00556 -0.94166 D59 -3.00814 -0.00002 0.00544 -0.00105 0.00437 -3.00376 D60 -0.93799 -0.00004 0.00699 -0.00217 0.00483 -0.93316 D61 1.17739 -0.00012 0.00516 -0.00170 0.00348 1.18087 D62 -0.88863 0.00016 0.00399 0.00442 0.00838 -0.88025 D63 1.18151 0.00014 0.00553 0.00331 0.00884 1.19035 D64 -2.98629 0.00005 0.00371 0.00378 0.00748 -2.97881 D65 1.77332 0.00001 0.00302 -0.00511 -0.00209 1.77123 D66 -0.26155 0.00009 0.00179 -0.00424 -0.00247 -0.26401 D67 -2.38245 0.00009 0.00126 -0.00505 -0.00380 -2.38624 D68 -2.34570 -0.00018 0.00333 -0.00478 -0.00144 -2.34714 D69 1.90262 -0.00011 0.00210 -0.00391 -0.00182 1.90080 D70 -0.21828 -0.00011 0.00157 -0.00472 -0.00315 -0.22143 D71 -0.29292 -0.00009 0.00279 -0.00543 -0.00264 -0.29555 D72 -2.32778 -0.00002 0.00156 -0.00456 -0.00302 -2.33080 D73 1.83451 -0.00002 0.00103 -0.00537 -0.00435 1.83016 D74 -2.50715 -0.00012 -0.00079 0.00298 0.00219 -2.50496 D75 -0.43098 -0.00013 -0.00040 0.00383 0.00343 -0.42754 D76 1.63040 -0.00021 0.00077 0.00224 0.00301 1.63341 D77 1.67866 0.00016 -0.00384 0.00546 0.00161 1.68028 D78 -2.52835 0.00015 -0.00345 0.00631 0.00286 -2.52549 D79 -0.46698 0.00007 -0.00228 0.00472 0.00244 -0.46454 D80 -0.44677 0.00003 -0.00389 0.00396 0.00008 -0.44669 D81 1.62940 0.00001 -0.00350 0.00481 0.00132 1.63072 D82 -2.59241 -0.00007 -0.00233 0.00322 0.00090 -2.59151 D83 0.44407 0.00002 -0.00602 0.00196 -0.00406 0.44001 D84 -1.59281 -0.00001 -0.00324 0.00039 -0.00286 -1.59567 D85 2.61688 0.00005 -0.00524 0.00221 -0.00303 2.61385 D86 2.44703 -0.00004 -0.00356 0.00161 -0.00196 2.44507 D87 0.41015 -0.00006 -0.00079 0.00003 -0.00075 0.40940 D88 -1.66335 -0.00000 -0.00278 0.00186 -0.00093 -1.66427 D89 -1.72364 -0.00006 -0.00387 0.00123 -0.00263 -1.72627 D90 2.52266 -0.00008 -0.00109 -0.00034 -0.00143 2.52124 D91 0.44917 -0.00002 -0.00309 0.00148 -0.00161 0.44757 D92 -3.13773 -0.00004 -0.00236 -0.00164 -0.00400 3.14146 D93 -0.00733 -0.00002 -0.00016 -0.00089 -0.00104 -0.00838 D94 0.00100 -0.00001 -0.00264 -0.00096 -0.00361 -0.00261 D95 3.13140 0.00002 -0.00044 -0.00021 -0.00066 3.13074 D96 -0.01927 -0.00001 0.00150 -0.00046 0.00104 -0.01823 D97 3.13388 -0.00004 -0.00077 -0.00123 -0.00200 3.13188 D98 3.12871 -0.00000 0.00226 0.00011 0.00238 3.13109 D99 -0.00133 -0.00003 -0.00001 -0.00066 -0.00066 -0.00199 Item Value Threshold Converged? Maximum Force 0.006008 0.002500 NO RMS Force 0.000699 0.001667 YES Maximum Displacement 0.440575 0.010000 NO RMS Displacement 0.088795 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.781141 0.000000 3 O 1.655946 1.641985 0.000000 4 O 1.577782 4.079399 2.561301 0.000000 5 O 1.586652 3.239430 2.558320 2.453651 0.000000 6 O 3.259605 1.588773 2.540108 4.610000 4.106656 7 O 4.087313 1.596693 2.546127 5.090879 4.589153 8 O 6.426421 7.227474 5.949811 5.533715 7.699136 9 O 5.055348 6.109445 4.939783 4.468052 6.568739 10 O 4.240255 5.855249 4.249133 2.923461 5.147306 11 O 1.490558 3.144952 2.551667 2.625169 2.649260 12 O 3.160782 1.487023 2.567459 4.548757 2.861253 13 O 6.026979 8.252654 6.648984 4.553754 6.924265 14 O 9.507795 11.666870 10.038045 7.935736 9.846709 15 N 6.461541 8.214543 6.606514 4.987682 7.229200 16 N 7.607418 9.815778 8.173904 6.034958 8.182548 17 C 2.642059 4.941094 3.415050 1.454383 3.830806 18 C 5.602670 7.055199 5.502707 4.301073 6.559164 19 C 3.522191 5.156760 3.608835 2.450731 4.771131 20 C 5.938778 7.274652 5.822054 4.808823 7.160909 21 C 4.814536 6.344450 4.919777 3.819441 6.171449 22 C 6.549170 8.653673 7.018693 5.009051 7.304922 23 C 8.525404 10.594039 8.962884 6.955589 8.964679 24 C 7.413342 9.011693 7.438034 5.958810 8.004736 25 C 8.366410 10.133153 8.541328 6.854178 8.819178 26 H 2.132006 2.753957 2.593795 3.289657 0.985012 27 H 2.751428 2.122508 2.546754 4.102666 3.748504 28 H 4.617271 2.134146 3.127291 5.606604 4.822732 29 H 6.175819 6.823341 5.660916 5.470905 7.560124 30 H 5.777214 6.907764 5.792292 5.189646 7.304934 31 H 7.905396 10.274219 8.642012 6.350650 8.458596 32 H 2.694693 4.876283 3.558127 2.091482 4.069580 33 H 3.422719 5.923359 4.385709 2.040630 4.338520 34 H 6.108979 7.202151 5.737456 4.929424 6.998564 35 H 3.291527 4.350508 2.914313 2.664572 4.619714 36 H 6.838283 8.316894 6.851621 5.633240 8.047319 37 H 5.111046 6.975435 5.532155 4.021892 6.414522 38 H 7.528755 8.815640 7.317594 6.188061 8.116797 39 H 9.187440 10.830405 9.276177 7.709789 9.547244 6 7 8 9 10 6 O 0.000000 7 O 2.486108 0.000000 8 O 7.347172 7.049256 0.000000 9 O 5.771467 6.362156 2.634312 0.000000 10 O 6.407733 6.174136 3.184668 3.535319 0.000000 11 O 2.864420 4.556613 6.877439 4.986598 5.144010 12 O 2.649940 2.616851 8.466206 7.379273 6.687086 13 O 8.473375 8.852138 4.364708 4.268755 3.016918 14 O 12.309738 12.108254 7.499546 8.526981 6.101449 15 N 8.743625 8.461246 3.597763 4.780237 2.363238 16 N 10.294484 10.322405 5.656755 6.324149 4.198734 17 C 5.126750 5.806935 4.594519 3.285917 2.409918 18 C 7.521054 7.188964 2.389538 3.617454 1.412489 19 C 5.401975 5.613928 3.130826 2.409692 1.431035 20 C 7.422168 7.389477 1.414218 2.470352 2.393683 21 C 6.301684 6.710528 2.430227 1.427666 2.387469 22 C 9.058806 9.123450 4.410515 4.967078 2.982085 23 C 11.220559 10.983446 6.312044 7.394420 4.934470 24 C 9.703560 9.129228 4.414921 6.012248 3.341355 25 C 10.860933 10.329598 5.678938 7.176172 4.491858 26 H 3.753236 4.111273 8.231011 7.111857 5.851999 27 H 0.991006 3.306871 7.219523 5.399298 6.124910 28 H 3.261102 0.971976 7.712674 7.217472 6.687791 29 H 6.760124 6.654378 0.977582 1.965513 3.567353 30 H 6.420943 7.207900 3.128629 0.969799 4.299330 31 H 10.672863 10.900929 6.357014 6.713022 4.870584 32 H 4.724888 5.843120 4.958970 3.067627 3.355747 33 H 6.149143 6.832160 4.978995 3.870361 2.594452 34 H 7.781002 7.106387 2.349369 4.190583 2.058618 35 H 4.600554 4.631614 3.151484 2.425104 2.071824 36 H 8.398835 8.471796 2.075120 3.078914 3.245836 37 H 6.857672 7.521909 3.312542 2.088256 2.933461 38 H 9.580602 8.752004 4.220059 6.131787 3.469556 39 H 11.647518 10.938747 6.427181 8.116689 5.351816 11 12 13 14 15 11 O 0.000000 12 O 3.637408 0.000000 13 O 6.485545 9.013795 0.000000 14 O 10.369969 12.146533 4.568683 0.000000 15 N 7.295790 9.000686 2.306800 4.061247 0.000000 16 N 8.330475 10.423166 2.283388 2.286779 2.334665 17 C 3.097138 5.685668 3.456748 7.416858 4.268994 18 C 6.394370 7.985831 2.800116 5.531338 1.472718 19 C 4.096060 6.141362 3.289516 7.168938 3.453632 20 C 6.401526 8.387810 2.952993 6.417679 2.563694 21 C 5.045262 7.452755 2.918495 7.140781 3.449471 22 C 7.225238 9.373762 1.224493 3.589817 1.398832 23 C 9.397668 11.148015 3.618916 1.218341 2.846041 24 C 8.395425 9.719848 3.548488 3.576170 1.383161 25 C 9.360299 10.736663 4.069765 2.395683 2.408702 26 H 2.988499 2.014531 7.820575 10.731280 8.012704 27 H 2.001788 3.002374 7.913029 11.868161 8.418801 28 H 5.234776 2.623930 9.463675 12.462438 8.931255 29 H 6.447498 8.141796 4.763743 8.292754 4.366287 30 H 5.533975 8.172017 4.432513 8.761299 5.229619 31 H 8.513436 10.837946 2.470727 2.481912 3.241015 32 H 2.577872 5.693023 4.038875 8.273062 5.141945 33 H 3.873235 6.533775 2.724430 6.596678 3.905270 34 H 7.002418 8.152717 3.844755 5.917230 2.051582 35 H 3.868226 5.479748 4.364991 8.104528 4.252295 36 H 7.220973 9.415817 2.759580 6.018056 2.632715 37 H 5.206144 7.987110 2.315076 6.811257 3.577965 38 H 8.579264 9.558987 4.384587 4.507861 2.081604 39 H 10.256145 11.389791 5.151044 2.704133 3.389339 16 17 18 19 20 16 N 0.000000 17 C 5.301925 0.000000 18 C 3.697279 3.550356 0.000000 19 C 5.061363 1.516802 2.352888 0.000000 20 C 4.409832 3.712766 1.546014 2.421061 0.000000 21 C 4.932341 2.534268 2.437971 1.538493 1.550705 22 C 1.377877 4.138320 2.478281 3.740421 3.105693 23 C 1.414689 6.394756 4.315879 6.027191 5.243753 24 C 2.675396 5.458716 2.470543 4.622284 3.680294 25 C 2.385988 6.394956 3.734986 5.757662 4.854597 26 H 9.087780 4.636097 7.251414 5.446288 7.827318 27 H 9.806180 4.534111 7.271271 5.023009 7.128455 28 H 10.790235 6.466791 7.714605 6.288063 8.058271 29 H 6.331807 4.492424 3.084309 3.107194 1.923730 30 H 6.542758 3.900109 4.230047 3.215048 2.899354 31 H 1.014079 5.573001 4.496490 5.553520 5.035802 32 H 6.087412 1.094177 4.355684 2.156119 4.171453 33 H 4.493736 1.090983 3.568579 2.150476 3.853667 34 H 4.385088 4.379242 1.093738 3.065662 2.146534 35 H 6.064282 2.155806 2.950213 1.098121 2.930994 36 H 4.060158 4.431557 2.201864 3.337341 1.097225 37 H 4.536113 2.592282 2.976981 2.183726 2.181354 38 H 3.756882 5.800493 2.581943 4.784144 3.822405 39 H 3.376600 7.355245 4.595314 6.678641 5.750575 21 22 23 24 25 21 C 0.000000 22 C 3.566691 0.000000 23 C 6.010665 2.517235 0.000000 24 C 4.746666 2.417220 2.429569 0.000000 25 C 5.853047 2.845338 1.454731 1.349419 0.000000 26 H 6.851095 8.181167 9.831119 8.745483 9.603530 27 H 5.875397 8.590486 10.810352 9.461669 10.571623 28 H 7.469353 9.648045 11.361135 9.486958 10.650447 29 H 2.302183 5.024421 7.108732 5.299572 6.562592 30 H 1.963987 5.242570 7.679121 6.496090 7.583294 31 H 5.352019 2.028611 2.072264 3.689393 3.306079 32 H 2.732704 4.909747 7.272745 6.402412 7.346147 33 H 2.844910 3.467463 5.656275 5.104855 5.863420 34 H 3.251078 3.338144 4.709715 2.458033 3.807344 35 H 2.158290 4.742497 6.936818 5.285334 6.507796 36 H 2.217087 2.902244 4.916908 3.704554 4.692331 37 H 1.090118 3.260592 5.770836 4.953009 5.880440 38 H 5.003857 3.358229 3.431488 1.084211 2.130835 39 H 6.829587 3.926600 2.186688 2.125445 1.081311 26 27 28 29 30 26 H 0.000000 27 H 3.573662 0.000000 28 H 4.228462 4.083058 0.000000 29 H 8.041951 6.630738 7.396520 0.000000 30 H 7.873338 5.982409 8.090339 2.459510 0.000000 31 H 9.401103 10.106347 11.398249 6.949189 6.830520 32 H 4.795788 4.006042 6.598679 4.653140 3.534847 33 H 5.244110 5.505697 7.444554 5.019091 4.332001 34 H 7.596351 7.665650 7.554485 3.174102 4.863319 35 H 5.125735 4.374585 5.341061 2.943139 3.367974 36 H 8.765569 8.047448 9.151644 2.594913 3.187546 37 H 7.181015 6.299188 8.288009 3.234084 2.196770 38 H 8.767961 9.448546 9.054960 5.140917 6.702362 39 H 10.291303 11.413478 11.188631 7.350352 8.551137 31 32 33 34 35 31 H 0.000000 32 H 6.255587 0.000000 33 H 4.645164 1.791215 0.000000 34 H 5.283620 5.191819 4.527579 0.000000 35 H 6.612073 2.544811 3.056053 3.343773 0.000000 36 H 4.607894 4.828362 4.359889 2.806923 3.968808 37 H 4.766285 2.669410 2.543158 3.954765 3.023249 38 H 4.770390 6.750576 5.633280 2.094932 5.242248 39 H 4.219238 8.335732 6.860566 4.467389 7.351764 36 37 38 39 36 H 0.000000 37 H 2.390928 0.000000 38 H 4.018984 5.421485 0.000000 39 H 5.605528 6.921030 2.487453 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.674712 -1.167638 -0.713287 2 15 0 -4.712892 -0.050791 0.814201 3 8 0 -3.096912 -0.226688 0.582289 4 8 0 -1.100612 -1.254724 -0.649861 5 8 0 -3.095274 -2.635084 -0.280627 6 8 0 -5.158358 0.914700 -0.366302 7 8 0 -4.808638 0.897758 2.095027 8 8 0 1.693258 3.295476 0.803400 9 8 0 0.146262 2.985332 -1.306153 10 8 0 1.133868 0.167789 0.587142 11 8 0 -3.285261 -0.577162 -1.938167 12 8 0 -5.361402 -1.383241 0.937700 13 8 0 3.168387 -0.011668 -1.633291 14 8 0 6.732159 -2.223678 0.177620 15 7 0 3.496409 0.186406 0.641460 16 7 0 4.932311 -1.100081 -0.675279 17 6 0 -0.264522 -0.274753 -1.325020 18 6 0 2.267177 0.976003 0.826988 19 6 0 0.241772 0.774101 -0.353289 20 6 0 2.135471 2.249565 -0.039530 21 6 0 1.028326 1.889227 -1.063773 22 6 0 3.815459 -0.294234 -0.632873 23 6 0 5.772454 -1.503519 0.389026 24 6 0 4.249974 -0.179204 1.742189 25 6 0 5.342123 -0.968606 1.671572 26 1 0 -3.991744 -2.618324 0.127182 27 1 0 -4.707237 0.622192 -1.198782 28 1 0 -5.153988 0.397637 2.853545 29 1 0 0.952333 3.721119 0.328506 30 1 0 0.474781 3.481039 -2.072222 31 1 0 5.176259 -1.450928 -1.594926 32 1 0 -0.834254 0.198029 -2.130692 33 1 0 0.574088 -0.836943 -1.738442 34 1 0 2.283515 1.289609 1.874674 35 1 0 -0.601646 1.225759 0.185713 36 1 0 3.085635 2.512524 -0.521135 37 1 0 1.476198 1.527550 -1.989494 38 1 0 3.897773 0.227273 2.683594 39 1 0 5.912092 -1.226357 2.553578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3802771 0.0840189 0.0787049 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2823.9177876882 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45939692 A.U. after 12 cycles Convg = 0.9030D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005655396 RMS 0.000588338 Step number 61 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.49D+00 RLast= 2.13D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00190 0.00302 0.00346 0.00474 0.00539 Eigenvalues --- 0.00575 0.00888 0.01011 0.01169 0.01470 Eigenvalues --- 0.01767 0.02367 0.02538 0.02609 0.02643 Eigenvalues --- 0.02687 0.02811 0.02869 0.02964 0.03487 Eigenvalues --- 0.03750 0.04074 0.04304 0.04636 0.05231 Eigenvalues --- 0.05340 0.05497 0.05702 0.05961 0.06020 Eigenvalues --- 0.06434 0.06682 0.07603 0.07983 0.08273 Eigenvalues --- 0.08712 0.10615 0.11935 0.14027 0.14433 Eigenvalues --- 0.14583 0.14669 0.15100 0.15465 0.15957 Eigenvalues --- 0.15986 0.16011 0.16069 0.16282 0.16403 Eigenvalues --- 0.16801 0.16879 0.17043 0.17985 0.18630 Eigenvalues --- 0.19896 0.19985 0.20998 0.21918 0.22365 Eigenvalues --- 0.22532 0.22880 0.23516 0.23795 0.24631 Eigenvalues --- 0.24961 0.25431 0.25955 0.27176 0.28121 Eigenvalues --- 0.28595 0.30272 0.30954 0.33654 0.33857 Eigenvalues --- 0.34213 0.34314 0.34420 0.34787 0.36154 Eigenvalues --- 0.37495 0.38870 0.41683 0.43702 0.45799 Eigenvalues --- 0.48093 0.48540 0.49321 0.50622 0.51144 Eigenvalues --- 0.51808 0.52386 0.53310 0.55261 0.57283 Eigenvalues --- 0.61038 0.61844 0.63899 0.67117 0.71760 Eigenvalues --- 0.77419 0.78025 0.82422 0.88185 0.93475 Eigenvalues --- 0.94601 0.95233 0.99429 1.00825 1.01701 Eigenvalues --- 1.349231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.07529 0.18250 -0.02309 -0.39088 0.03995 DIIS coeff's: 0.20010 -0.08730 0.00343 Cosine: 0.978 > 0.490 Length: 0.985 GDIIS step was calculated using 8 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.03009760 RMS(Int)= 0.00042742 Iteration 2 RMS(Cart)= 0.00065809 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12928 -0.00105 -0.00231 0.00036 -0.00196 3.12733 R2 2.98158 0.00198 -0.00080 0.00215 0.00135 2.98293 R3 2.99834 0.00158 -0.00025 -0.00064 -0.00089 2.99745 R4 2.81675 -0.00085 0.00104 -0.00006 0.00097 2.81772 R5 3.10290 -0.00030 0.00256 0.00094 0.00349 3.10639 R6 3.00235 0.00135 -0.00081 -0.00190 -0.00271 2.99964 R7 3.01731 -0.00061 -0.00092 -0.00234 -0.00326 3.01405 R8 2.81007 0.00102 0.00068 0.00174 0.00242 2.81249 R9 2.74839 -0.00036 0.00109 -0.00023 0.00086 2.74925 R10 1.86140 0.00224 0.00010 0.00416 0.00426 1.86566 R11 1.87273 -0.00117 0.00141 -0.00072 0.00069 1.87342 R12 1.83677 0.00033 0.00007 0.00019 0.00026 1.83703 R13 2.67248 -0.00031 -0.00048 -0.00015 -0.00064 2.67185 R14 1.84736 -0.00030 -0.00031 -0.00003 -0.00034 1.84702 R15 2.69790 0.00011 0.00039 0.00024 0.00063 2.69853 R16 1.83266 -0.00009 -0.00005 0.00001 -0.00004 1.83262 R17 2.66922 0.00035 0.00001 -0.00063 -0.00063 2.66859 R18 2.70426 -0.00035 -0.00023 -0.00024 -0.00047 2.70380 R19 2.31396 -0.00003 0.00014 0.00000 0.00014 2.31410 R20 2.30233 0.00009 0.00008 -0.00005 0.00003 2.30236 R21 2.78303 0.00008 0.00051 0.00091 0.00141 2.78445 R22 2.64341 -0.00030 -0.00001 -0.00112 -0.00113 2.64227 R23 2.61380 0.00013 -0.00001 0.00010 0.00009 2.61389 R24 2.60381 0.00026 0.00002 0.00026 0.00029 2.60410 R25 2.67338 0.00012 -0.00001 -0.00038 -0.00039 2.67299 R26 1.91633 0.00019 0.00003 0.00006 0.00008 1.91642 R27 2.86634 0.00010 -0.00118 0.00066 -0.00052 2.86582 R28 2.06769 0.00000 0.00020 -0.00023 -0.00003 2.06766 R29 2.06166 -0.00004 -0.00015 -0.00004 -0.00019 2.06147 R30 2.92154 -0.00028 0.00044 -0.00048 -0.00004 2.92150 R31 2.06686 0.00007 -0.00009 0.00022 0.00012 2.06699 R32 2.90733 0.00022 -0.00021 0.00090 0.00069 2.90802 R33 2.07515 0.00011 -0.00026 0.00029 0.00003 2.07518 R34 2.93041 -0.00050 0.00051 -0.00109 -0.00058 2.92983 R35 2.07345 -0.00011 -0.00041 -0.00000 -0.00041 2.07304 R36 2.06002 0.00010 -0.00041 0.00018 -0.00024 2.05979 R37 2.74904 0.00007 0.00016 0.00013 0.00029 2.74934 R38 2.55003 -0.00001 0.00008 -0.00019 -0.00010 2.54993 R39 2.04886 0.00021 0.00010 0.00005 0.00015 2.04901 R40 2.04338 0.00021 0.00005 0.00008 0.00014 2.04352 A1 1.82790 0.00078 -0.00094 0.00136 0.00041 1.82831 A2 1.81791 -0.00055 0.00002 -0.00149 -0.00146 1.81645 A3 1.88956 -0.00133 -0.00236 -0.00084 -0.00321 1.88635 A4 1.77464 -0.00060 0.00108 -0.00116 -0.00009 1.77455 A5 2.05280 0.00094 0.00328 -0.00002 0.00327 2.05606 A6 2.07361 0.00070 -0.00126 0.00199 0.00070 2.07431 A7 1.80914 -0.00016 0.00030 0.00596 0.00627 1.81542 A8 1.80900 0.00106 -0.00012 0.00313 0.00301 1.81201 A9 1.92298 -0.00146 -0.00318 -0.00673 -0.00990 1.91308 A10 1.79078 -0.00036 -0.00162 -0.00183 -0.00347 1.78731 A11 2.07597 0.00063 0.00299 0.00068 0.00367 2.07963 A12 2.02589 0.00038 0.00134 0.00003 0.00136 2.02725 A13 2.00677 -0.00566 -0.01229 -0.00423 -0.01652 1.99025 A14 2.11494 -0.00008 0.00152 -0.00171 -0.00019 2.11475 A15 1.91601 -0.00070 -0.00897 -0.00274 -0.01171 1.90430 A16 1.89354 0.00135 -0.00150 0.00329 0.00179 1.89533 A17 1.91946 0.00070 -0.00175 0.00494 0.00319 1.92265 A18 1.84363 -0.00027 -0.00122 0.00111 -0.00011 1.84351 A19 1.89363 -0.00025 0.00018 -0.00167 -0.00149 1.89213 A20 1.94909 -0.00019 -0.00035 0.00043 0.00010 1.94919 A21 2.08215 0.00020 0.00026 -0.00034 -0.00008 2.08207 A22 2.09002 -0.00025 -0.00024 0.00032 0.00008 2.09010 A23 2.10585 0.00004 0.00013 0.00006 0.00019 2.10604 A24 2.24593 0.00011 0.00015 -0.00014 0.00002 2.24595 A25 2.01003 -0.00009 -0.00007 -0.00016 -0.00023 2.00980 A26 2.02722 -0.00002 -0.00009 0.00031 0.00022 2.02743 A27 1.93951 -0.00003 -0.00013 0.00106 0.00094 1.94045 A28 1.91095 0.00008 -0.00057 0.00006 -0.00052 1.91043 A29 1.84480 0.00002 -0.00167 0.00024 -0.00142 1.84338 A30 1.92489 -0.00014 0.00072 -0.00207 -0.00135 1.92354 A31 1.92040 0.00000 0.00060 0.00013 0.00074 1.92113 A32 1.92184 0.00007 0.00097 0.00070 0.00166 1.92349 A33 1.91933 -0.00036 0.00125 -0.00097 0.00027 1.91961 A34 1.88371 0.00007 0.00001 0.00094 0.00096 1.88467 A35 1.91633 0.00017 0.00012 0.00070 0.00082 1.91716 A36 2.02881 0.00037 -0.00095 0.00007 -0.00088 2.02792 A37 1.83582 -0.00003 -0.00093 0.00032 -0.00061 1.83521 A38 1.87754 -0.00021 0.00051 -0.00104 -0.00053 1.87701 A39 1.91359 0.00004 0.00170 -0.00041 0.00129 1.91488 A40 1.86698 0.00004 -0.00035 0.00080 0.00047 1.86745 A41 1.90763 -0.00001 0.00012 -0.00063 -0.00053 1.90710 A42 1.95627 -0.00010 -0.00133 -0.00085 -0.00219 1.95408 A43 1.92037 0.00001 0.00016 0.00082 0.00098 1.92135 A44 1.89782 0.00002 -0.00030 0.00027 -0.00003 1.89779 A45 1.87738 -0.00017 0.00148 -0.00065 0.00083 1.87821 A46 1.92015 0.00000 -0.00016 0.00024 0.00008 1.92023 A47 1.93388 0.00012 -0.00051 -0.00017 -0.00069 1.93319 A48 1.81275 0.00007 -0.00106 0.00111 0.00005 1.81281 A49 1.94944 0.00003 -0.00063 -0.00015 -0.00078 1.94866 A50 1.96497 -0.00006 0.00089 -0.00031 0.00057 1.96554 A51 1.89549 0.00003 -0.00144 0.00011 -0.00133 1.89416 A52 1.95502 -0.00012 0.00179 -0.00204 -0.00025 1.95477 A53 1.94378 0.00006 -0.00047 0.00058 0.00012 1.94389 A54 1.80125 0.00003 -0.00054 0.00162 0.00109 1.80234 A55 1.94092 -0.00004 0.00053 -0.00028 0.00025 1.94116 A56 1.92267 0.00003 0.00013 0.00005 0.00017 1.92284 A57 2.14656 0.00001 0.00016 -0.00022 -0.00007 2.14649 A58 2.13904 0.00007 -0.00002 0.00002 -0.00000 2.13903 A59 1.99749 -0.00008 -0.00016 0.00023 0.00007 1.99756 A60 2.10114 0.00005 0.00009 0.00008 0.00017 2.10130 A61 2.21849 0.00010 -0.00002 0.00000 -0.00002 2.21847 A62 1.96356 -0.00015 -0.00007 -0.00009 -0.00016 1.96340 A63 2.15787 0.00006 -0.00001 -0.00012 -0.00013 2.15774 A64 1.99864 -0.00003 -0.00015 0.00011 -0.00003 1.99861 A65 2.12665 -0.00003 0.00016 0.00001 0.00016 2.12681 A66 2.09516 0.00001 -0.00004 0.00002 -0.00002 2.09514 A67 2.06640 0.00001 -0.00012 -0.00004 -0.00016 2.06624 A68 2.12160 -0.00003 0.00017 0.00002 0.00019 2.12179 D1 -3.07499 -0.00033 -0.02750 -0.00107 -0.02858 -3.10357 D2 -1.21811 -0.00092 -0.02666 -0.00238 -0.02905 -1.24715 D3 1.00448 -0.00117 -0.02953 -0.00139 -0.03091 0.97357 D4 -1.56507 -0.00043 0.00652 -0.02755 -0.02105 -1.58612 D5 2.82937 0.00014 0.00635 -0.02596 -0.01958 2.80980 D6 0.53309 -0.00097 0.00474 -0.02761 -0.02287 0.51022 D7 0.78039 -0.00089 0.03020 -0.00813 0.02206 0.80245 D8 2.67685 -0.00042 0.02952 -0.00751 0.02203 2.69887 D9 -1.32281 0.00084 0.03404 -0.00709 0.02694 -1.29588 D10 -1.26612 0.00020 -0.00169 -0.00094 -0.00263 -1.26875 D11 -3.13122 0.00029 0.00001 -0.00194 -0.00195 -3.13317 D12 0.97329 -0.00001 0.00023 -0.00021 0.00002 0.97331 D13 0.75182 -0.00066 0.04238 0.00603 0.04840 0.80021 D14 2.63060 0.00031 0.04178 0.01067 0.05245 2.68305 D15 -1.38944 0.00098 0.04433 0.00957 0.05392 -1.33552 D16 -1.93365 0.00052 -0.01232 0.01292 0.00060 -1.93306 D17 2.47064 0.00048 -0.01209 0.00613 -0.00595 2.46468 D18 0.17700 -0.00033 -0.01563 0.00675 -0.00888 0.16812 D19 1.73952 -0.00035 0.00113 -0.01706 -0.01592 1.72360 D20 -0.39113 -0.00022 0.00070 -0.01520 -0.01449 -0.40562 D21 -2.46074 -0.00036 0.00080 -0.01618 -0.01539 -2.47613 D22 -2.30363 -0.00012 0.00508 0.00494 0.01002 -2.29360 D23 -0.34000 -0.00012 0.00454 0.00602 0.01057 -0.32944 D24 1.84419 -0.00011 0.00521 0.00567 0.01087 1.85506 D25 -2.68635 0.00008 -0.00437 0.00178 -0.00259 -2.68894 D26 1.61881 0.00010 -0.00385 0.00086 -0.00299 1.61582 D27 -0.54326 0.00010 -0.00499 0.00187 -0.00312 -0.54638 D28 -2.23523 -0.00043 0.00125 -0.00066 0.00059 -2.23464 D29 -0.00581 -0.00016 0.00091 -0.00057 0.00034 -0.00547 D30 2.03598 -0.00028 0.00159 -0.00089 0.00070 2.03669 D31 2.40464 -0.00000 0.00113 -0.00637 -0.00523 2.39941 D32 0.27959 0.00007 0.00197 -0.00559 -0.00361 0.27598 D33 -1.77225 0.00003 0.00246 -0.00601 -0.00356 -1.77580 D34 1.14919 -0.00002 0.00613 -0.00689 -0.00076 1.14843 D35 -0.99715 -0.00009 0.00580 -0.00741 -0.00161 -0.99876 D36 -3.07161 -0.00002 0.00639 -0.00638 0.00001 -3.07160 D37 -1.88417 0.00000 0.00456 -0.00727 -0.00271 -1.88688 D38 2.25268 -0.00007 0.00423 -0.00779 -0.00356 2.24912 D39 0.17822 0.00000 0.00481 -0.00675 -0.00194 0.17628 D40 0.09310 -0.00013 -0.00011 -0.00329 -0.00341 0.08970 D41 -3.06339 -0.00001 -0.00194 -0.00118 -0.00312 -3.06651 D42 3.12546 -0.00017 0.00145 -0.00290 -0.00145 3.12401 D43 -0.03104 -0.00004 -0.00037 -0.00079 -0.00116 -0.03220 D44 3.06861 0.00004 0.00058 0.00194 0.00252 3.07113 D45 -0.08019 0.00003 0.00116 0.00137 0.00253 -0.07766 D46 0.03675 0.00005 -0.00102 0.00159 0.00056 0.03731 D47 -3.11205 0.00005 -0.00045 0.00101 0.00057 -3.11148 D48 3.13749 0.00015 0.00001 0.00017 0.00018 3.13767 D49 0.01072 0.00002 0.00183 -0.00193 -0.00010 0.01062 D50 -0.00975 0.00013 0.00018 0.00251 0.00269 -0.00707 D51 -3.13652 0.00000 0.00199 0.00041 0.00240 -3.13412 D52 -3.13802 0.00000 -0.00045 0.00107 0.00062 -3.13740 D53 0.00586 0.00001 -0.00171 0.00349 0.00178 0.00764 D54 0.00927 0.00002 -0.00061 -0.00129 -0.00190 0.00737 D55 -3.13004 0.00003 -0.00187 0.00113 -0.00074 -3.13078 D56 1.15690 -0.00003 -0.01412 0.00263 -0.01149 1.14540 D57 -3.05568 -0.00001 -0.01427 0.00282 -0.01144 -3.06713 D58 -0.94166 -0.00005 -0.01542 0.00316 -0.01227 -0.95393 D59 -3.00376 -0.00003 -0.01445 0.00201 -0.01244 -3.01620 D60 -0.93316 -0.00002 -0.01460 0.00220 -0.01239 -0.94554 D61 1.18087 -0.00005 -0.01575 0.00254 -0.01321 1.16765 D62 -0.88025 -0.00003 -0.01238 0.00161 -0.01077 -0.89102 D63 1.19035 -0.00002 -0.01253 0.00181 -0.01071 1.17964 D64 -2.97881 -0.00005 -0.01368 0.00214 -0.01154 -2.99035 D65 1.77123 0.00008 -0.00328 0.00667 0.00338 1.77461 D66 -0.26401 0.00012 -0.00325 0.00615 0.00290 -0.26111 D67 -2.38624 0.00013 -0.00332 0.00592 0.00260 -2.38364 D68 -2.34714 -0.00008 -0.00230 0.00619 0.00389 -2.34325 D69 1.90080 -0.00004 -0.00227 0.00567 0.00341 1.90421 D70 -0.22143 -0.00003 -0.00234 0.00545 0.00310 -0.21832 D71 -0.29555 -0.00005 -0.00371 0.00590 0.00219 -0.29337 D72 -2.33080 -0.00001 -0.00367 0.00538 0.00170 -2.32909 D73 1.83016 0.00000 -0.00375 0.00515 0.00140 1.83156 D74 -2.50496 0.00008 -0.00510 0.01052 0.00541 -2.49955 D75 -0.42754 -0.00003 -0.00398 0.00905 0.00508 -0.42247 D76 1.63341 0.00000 -0.00388 0.00989 0.00601 1.63942 D77 1.68028 0.00006 -0.00619 0.01100 0.00481 1.68509 D78 -2.52549 -0.00005 -0.00507 0.00954 0.00448 -2.52101 D79 -0.46454 -0.00001 -0.00497 0.01038 0.00541 -0.45912 D80 -0.44669 0.00010 -0.00532 0.01034 0.00503 -0.44167 D81 1.63072 -0.00001 -0.00419 0.00888 0.00469 1.63541 D82 -2.59151 0.00003 -0.00410 0.00972 0.00563 -2.58589 D83 0.44001 0.00007 0.00193 -0.00887 -0.00694 0.43307 D84 -1.59567 0.00007 0.00309 -0.00897 -0.00588 -1.60155 D85 2.61385 0.00009 0.00271 -0.00955 -0.00684 2.60700 D86 2.44507 -0.00009 0.00303 -0.00894 -0.00592 2.43916 D87 0.40940 -0.00008 0.00418 -0.00904 -0.00485 0.40454 D88 -1.66427 -0.00007 0.00380 -0.00963 -0.00582 -1.67009 D89 -1.72627 -0.00004 0.00208 -0.00860 -0.00652 -1.73279 D90 2.52124 -0.00004 0.00324 -0.00870 -0.00546 2.51578 D91 0.44757 -0.00002 0.00286 -0.00928 -0.00642 0.44114 D92 3.14146 -0.00000 -0.00122 0.00018 -0.00104 3.14042 D93 -0.00838 -0.00000 -0.00048 0.00115 0.00067 -0.00771 D94 -0.00261 -0.00001 0.00014 -0.00244 -0.00229 -0.00490 D95 3.13074 -0.00001 0.00088 -0.00147 -0.00058 3.13016 D96 -0.01823 -0.00002 0.00112 0.00020 0.00132 -0.01690 D97 3.13188 -0.00002 0.00036 -0.00081 -0.00044 3.13144 D98 3.13109 -0.00001 0.00051 0.00081 0.00132 3.13241 D99 -0.00199 -0.00002 -0.00025 -0.00019 -0.00044 -0.00244 Item Value Threshold Converged? Maximum Force 0.005655 0.002500 NO RMS Force 0.000588 0.001667 YES Maximum Displacement 0.130780 0.010000 NO RMS Displacement 0.030013 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.767084 0.000000 3 O 1.654911 1.643833 0.000000 4 O 1.578497 4.073980 2.561432 0.000000 5 O 1.586181 3.239875 2.555673 2.453749 0.000000 6 O 3.251706 1.587339 2.546709 4.595062 4.120073 7 O 4.080262 1.594968 2.549258 5.098035 4.584140 8 O 6.427004 7.236805 5.968127 5.541358 7.715681 9 O 5.060177 6.127076 4.981036 4.473835 6.576707 10 O 4.224631 5.830225 4.223587 2.919075 5.146945 11 O 1.491073 3.104481 2.548259 2.628813 2.649836 12 O 3.131017 1.488304 2.561157 4.534914 2.846449 13 O 6.012719 8.234666 6.637038 4.533818 6.900746 14 O 9.494216 11.634846 10.000797 7.923120 9.829789 15 N 6.445443 8.188650 6.578564 4.976796 7.220458 16 N 7.593217 9.789125 8.146017 6.019283 8.162679 17 C 2.642942 4.937618 3.427847 1.454838 3.828080 18 C 5.588600 7.035140 5.483424 4.295656 6.558726 19 C 3.515087 5.148880 3.613838 2.451662 4.773827 20 C 5.933176 7.273076 5.829503 4.807376 7.164185 21 C 4.813474 6.348735 4.941085 3.819773 6.173206 22 C 6.534225 8.630149 6.996155 4.993038 7.286942 23 C 8.510825 10.562858 8.926835 6.943090 8.949586 24 C 7.396303 8.979804 7.399816 5.950385 7.999583 25 C 8.349649 10.098743 8.499697 6.844240 8.810293 26 H 2.125070 2.753062 2.590412 3.291408 0.987265 27 H 2.758100 2.122738 2.576061 4.103040 3.765649 28 H 4.610925 2.134865 3.131774 5.621438 4.816259 29 H 6.174433 6.835168 5.686390 5.475598 7.572874 30 H 5.785539 6.930773 5.839093 5.195075 7.311584 31 H 7.893295 10.250312 8.618725 6.333804 8.434885 32 H 2.697729 4.876994 3.586109 2.091494 4.061081 33 H 3.426666 5.919102 4.393009 2.039884 4.334515 34 H 6.094621 7.179920 5.712887 4.928049 7.004962 35 H 3.283917 4.345420 2.926575 2.671724 4.630624 36 H 6.831503 8.315952 6.859239 5.626933 8.044446 37 H 5.110890 6.979136 5.553664 4.018439 6.409268 38 H 7.511081 8.782253 7.276310 6.182864 8.117764 39 H 9.170628 10.793313 9.229940 7.701766 9.541391 6 7 8 9 10 6 O 0.000000 7 O 2.480190 0.000000 8 O 7.296130 7.100781 0.000000 9 O 5.739362 6.429603 2.631850 0.000000 10 O 6.347425 6.167562 3.187487 3.533446 0.000000 11 O 2.829895 4.527967 6.850297 4.964542 5.120379 12 O 2.652637 2.617550 8.486332 7.385988 6.674751 13 O 8.436804 8.859843 4.365758 4.275405 3.014529 14 O 12.263618 12.081888 7.494870 8.529658 6.104878 15 N 8.686457 8.452815 3.596861 4.781085 2.363814 16 N 10.251532 10.310089 5.654222 6.328239 4.200385 17 C 5.102791 5.827982 4.597092 3.286063 2.410584 18 C 7.459750 7.192021 2.389980 3.615336 1.412155 19 C 5.354571 5.636604 3.135465 2.409107 1.430788 20 C 7.373279 7.424916 1.413882 2.470155 2.394232 21 C 6.264082 6.754718 2.429773 1.428001 2.387987 22 C 9.013624 9.119456 4.409545 4.971112 2.982014 23 C 11.171054 10.960439 6.308020 7.396651 4.937434 24 C 9.639694 9.106967 4.412149 6.011423 3.343235 25 C 10.800696 10.300991 5.675070 7.176268 4.494407 26 H 3.766555 4.101223 8.253039 7.121971 5.854369 27 H 0.991370 3.313501 7.186896 5.377632 6.088288 28 H 3.255632 0.972113 7.794202 7.299236 6.704937 29 H 6.709366 6.715399 0.977402 1.961193 3.564405 30 H 6.399773 7.282622 3.121283 0.969779 4.297927 31 H 10.638198 10.892411 6.354083 6.718148 4.872309 32 H 4.708104 5.874321 4.961649 3.069510 3.356158 33 H 6.130490 6.848481 4.976806 3.865058 2.600546 34 H 7.710782 7.103685 2.349316 4.186219 2.058960 35 H 4.541613 4.662208 3.160496 2.422690 2.071244 36 H 8.354934 8.509481 2.074179 3.081740 3.244890 37 H 6.829613 7.563976 3.310630 2.088532 2.936923 38 H 9.508890 8.725921 4.217307 6.128800 3.471036 39 H 11.583556 10.902863 6.422818 8.115992 5.354934 11 12 13 14 15 11 O 0.000000 12 O 3.575421 0.000000 13 O 6.485191 8.986128 0.000000 14 O 10.377031 12.119969 4.568826 0.000000 15 N 7.281552 8.985094 2.306286 4.061122 0.000000 16 N 8.334330 10.396008 2.283589 2.286721 2.334340 17 C 3.096112 5.669904 3.447719 7.417782 4.266841 18 C 6.370563 7.979021 2.799662 5.532175 1.473466 19 C 4.072456 6.134289 3.287086 7.171177 3.453809 20 C 6.380162 8.390303 2.954476 6.415472 2.563601 21 C 5.028687 7.450601 2.922472 7.143322 3.451169 22 C 7.222183 9.349644 1.224569 3.589902 1.398231 23 C 9.399300 11.123969 3.618919 1.218357 2.845903 24 C 8.379843 9.706366 3.548192 3.576242 1.383209 25 C 9.351721 10.718544 4.069619 2.395830 2.408612 26 H 2.970713 1.997718 7.801003 10.718268 8.008376 27 H 1.976013 2.985274 7.896603 11.849591 8.386965 28 H 5.202521 2.626975 9.483206 12.450928 8.945348 29 H 6.414238 8.159072 4.765457 8.289108 4.364202 30 H 5.520637 8.178679 4.441707 8.764636 5.230675 31 H 8.524942 10.807280 2.470720 2.482101 3.240563 32 H 2.577009 5.670102 4.040911 8.281195 5.144634 33 H 3.886940 6.516563 2.709891 6.600757 3.904908 34 H 6.972141 8.153360 3.844292 5.917285 2.051807 35 H 3.827629 5.481479 4.363343 8.107104 4.253404 36 H 7.204201 9.414679 2.760075 6.011960 2.630795 37 H 5.200952 7.977012 2.324158 6.818614 3.583726 38 H 8.556147 9.551773 4.384167 4.508109 2.081689 39 H 10.246323 11.373999 5.150971 2.704161 3.389423 16 17 18 19 20 16 N 0.000000 17 C 5.299713 0.000000 18 C 3.697802 3.548681 0.000000 19 C 5.062224 1.516528 2.352488 0.000000 20 C 4.408868 3.710675 1.545991 2.422156 0.000000 21 C 4.935440 2.532477 2.437761 1.538860 1.550398 22 C 1.378030 4.134004 2.478359 3.740044 3.105692 23 C 1.414485 6.395025 4.316681 6.029019 5.241866 24 C 2.675217 5.458986 2.471296 4.623388 3.679091 25 C 2.385824 6.395743 3.735734 5.759223 4.852851 26 H 9.071949 4.634203 7.255142 5.450951 7.835132 27 H 9.788006 4.524973 7.233935 4.993528 7.098719 28 H 10.792148 6.496638 7.744006 6.329190 8.117552 29 H 6.330181 4.490992 3.081078 3.106571 1.923232 30 H 6.548138 3.900290 4.227541 3.214548 2.896851 31 H 1.014124 5.570346 4.496791 5.554343 5.034419 32 H 6.093611 1.094161 4.356086 2.154891 4.172545 33 H 4.492479 1.090883 3.568283 2.150692 3.847245 34 H 4.384985 4.379535 1.093803 3.066085 2.146162 35 H 6.065483 2.156289 2.951110 1.098138 2.934613 36 H 4.056014 4.426233 2.201119 3.336909 1.097007 37 H 4.544045 2.588641 2.979795 2.184132 2.181112 38 H 3.756773 5.801506 2.582423 4.785071 3.821128 39 H 3.376442 7.357299 4.596246 6.680739 5.748641 21 22 23 24 25 21 C 0.000000 22 C 3.569779 0.000000 23 C 6.013034 2.517199 0.000000 24 C 4.747720 2.416866 2.429643 0.000000 25 C 5.854552 2.845116 1.454886 1.349364 0.000000 26 H 6.855647 8.167342 9.820172 8.744928 9.599120 27 H 5.853110 8.568713 10.788067 9.425859 10.540143 28 H 7.530010 9.659913 11.355113 9.490094 10.644137 29 H 2.299605 5.023735 7.105336 5.295554 6.558352 30 H 1.963268 5.247947 7.681910 6.495060 7.583416 31 H 5.355225 2.028642 2.072250 3.689266 3.306099 32 H 2.734368 4.913760 7.279688 6.406034 7.351424 33 H 2.838121 3.462692 5.659600 5.108942 5.868398 34 H 3.250034 3.337787 4.709770 2.458082 3.807320 35 H 2.158601 4.742688 6.939061 5.287248 6.509965 36 H 2.217052 2.899990 4.911454 3.701371 4.687878 37 H 1.089993 3.268512 5.778000 4.958370 5.886633 38 H 5.003863 3.357830 3.431717 1.084291 2.130948 39 H 6.830884 3.926452 2.186784 2.125568 1.081383 26 27 28 29 30 26 H 0.000000 27 H 3.583723 0.000000 28 H 4.215371 4.084260 0.000000 29 H 8.059472 6.595313 7.484418 0.000000 30 H 7.882075 5.969666 8.176671 2.452247 0.000000 31 H 9.381119 10.095145 11.400322 6.947744 6.837345 32 H 4.785832 3.999623 6.632966 4.651837 3.538908 33 H 5.241601 5.502913 7.468850 5.012836 4.325271 34 H 7.607399 7.621376 7.584361 3.169416 4.857979 35 H 5.138273 4.332723 5.394472 2.945216 3.365587 36 H 8.767815 8.021992 9.211142 2.597750 3.188546 37 H 7.178148 6.285321 8.341959 3.230844 2.196505 38 H 8.773762 9.405944 9.059124 5.135823 6.698716 39 H 10.290043 11.379650 11.176581 7.345408 8.550145 31 32 33 34 35 31 H 0.000000 32 H 6.262681 0.000000 33 H 4.642208 1.792156 0.000000 34 H 5.283390 5.191926 4.530120 0.000000 35 H 6.613111 2.539189 3.057279 3.345771 0.000000 36 H 4.602948 4.828795 4.347940 2.806433 3.971510 37 H 4.774098 2.671667 2.532862 3.956495 3.022511 38 H 4.770329 6.752916 5.638673 2.094806 5.244156 39 H 4.219282 8.341421 6.867545 4.467557 7.354530 36 37 38 39 36 H 0.000000 37 H 2.390018 0.000000 38 H 4.016552 5.425479 0.000000 39 H 5.600898 6.926998 2.487805 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.672987 -1.142708 -0.731535 2 15 0 -4.698181 -0.074909 0.822541 3 8 0 -3.079089 -0.265090 0.611446 4 8 0 -1.097898 -1.237191 -0.688877 5 8 0 -3.093646 -2.627261 -0.363951 6 8 0 -5.113440 0.963262 -0.304138 7 8 0 -4.808981 0.799509 2.151841 8 8 0 1.706604 3.294068 0.830699 9 8 0 0.156829 3.016452 -1.278273 10 8 0 1.121845 0.170674 0.580633 11 8 0 -3.298747 -0.490298 -1.917320 12 8 0 -5.357409 -1.408782 0.857915 13 8 0 3.161889 -0.004093 -1.631846 14 8 0 6.714167 -2.243026 0.168896 15 7 0 3.484786 0.173021 0.644846 16 7 0 4.919961 -1.106626 -0.678755 17 6 0 -0.265816 -0.241595 -1.346890 18 6 0 2.259095 0.968826 0.833210 19 6 0 0.238110 0.791625 -0.357763 20 6 0 2.140781 2.252135 -0.020727 21 6 0 1.033161 1.912123 -1.050922 22 6 0 3.805563 -0.297356 -0.632221 23 6 0 5.755883 -1.522041 0.383992 24 6 0 4.233187 -0.205640 1.744745 25 6 0 5.322423 -0.998621 1.670397 26 1 0 -3.996705 -2.617923 0.034910 27 1 0 -4.689875 0.689685 -1.157697 28 1 0 -5.177623 0.264565 2.874988 29 1 0 0.964772 3.724918 0.362330 30 1 0 0.491283 3.522085 -2.035206 31 1 0 5.166291 -1.448355 -1.601246 32 1 0 -0.838956 0.244449 -2.142162 33 1 0 0.573527 -0.794336 -1.771163 34 1 0 2.273898 1.272184 1.884000 35 1 0 -0.606426 1.240345 0.181972 36 1 0 3.094647 2.510881 -0.496770 37 1 0 1.479983 1.561424 -1.981215 38 1 0 3.879308 0.193608 2.688704 39 1 0 5.888863 -1.266564 2.551727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3784806 0.0843681 0.0790104 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.2412708824 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45958489 A.U. after 12 cycles Convg = 0.6774D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001997087 RMS 0.000300059 Step number 62 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.33D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00192 0.00309 0.00344 0.00519 0.00550 Eigenvalues --- 0.00588 0.00831 0.01112 0.01166 0.01468 Eigenvalues --- 0.01774 0.01951 0.02515 0.02604 0.02643 Eigenvalues --- 0.02683 0.02810 0.02852 0.02959 0.03487 Eigenvalues --- 0.03634 0.04039 0.04280 0.04643 0.05238 Eigenvalues --- 0.05340 0.05507 0.05709 0.05961 0.06021 Eigenvalues --- 0.06418 0.06684 0.07589 0.07857 0.08077 Eigenvalues --- 0.08673 0.10718 0.11967 0.13985 0.14496 Eigenvalues --- 0.14662 0.14985 0.15173 0.15526 0.15934 Eigenvalues --- 0.15990 0.16015 0.16158 0.16242 0.16418 Eigenvalues --- 0.16762 0.16928 0.17654 0.17941 0.18635 Eigenvalues --- 0.19923 0.20008 0.20912 0.21722 0.22389 Eigenvalues --- 0.22631 0.22911 0.23446 0.23754 0.24620 Eigenvalues --- 0.24947 0.25231 0.25612 0.27126 0.28057 Eigenvalues --- 0.28649 0.30477 0.30930 0.33654 0.33856 Eigenvalues --- 0.34218 0.34315 0.34413 0.34782 0.36159 Eigenvalues --- 0.37497 0.38832 0.41378 0.43326 0.45340 Eigenvalues --- 0.47511 0.48540 0.49288 0.50921 0.51307 Eigenvalues --- 0.51762 0.52562 0.53953 0.55969 0.57392 Eigenvalues --- 0.61036 0.61919 0.63108 0.66226 0.70589 Eigenvalues --- 0.77423 0.78113 0.82744 0.87708 0.93549 Eigenvalues --- 0.95080 0.95213 0.99569 0.99677 1.01914 Eigenvalues --- 1.319621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.34390 -0.23820 -0.17152 -0.04397 0.00226 DIIS coeff's: 0.04492 0.09366 -0.08404 0.05299 Cosine: 0.882 > 0.500 Length: 1.223 GDIIS step was calculated using 9 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.05096015 RMS(Int)= 0.00061663 Iteration 2 RMS(Cart)= 0.00112535 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12733 0.00069 0.00046 0.00081 0.00127 3.12860 R2 2.98293 0.00139 0.00247 0.00296 0.00544 2.98836 R3 2.99745 0.00200 -0.00054 0.00231 0.00177 2.99921 R4 2.81772 -0.00076 -0.00088 -0.00040 -0.00128 2.81644 R5 3.10639 0.00005 -0.00005 0.00119 0.00113 3.10753 R6 2.99964 0.00118 -0.00044 0.00092 0.00048 3.00012 R7 3.01405 0.00028 -0.00138 0.00036 -0.00102 3.01303 R8 2.81249 0.00025 0.00106 0.00020 0.00126 2.81375 R9 2.74925 -0.00054 -0.00003 -0.00067 -0.00070 2.74855 R10 1.86566 0.00092 0.00312 0.00088 0.00400 1.86966 R11 1.87342 -0.00128 -0.00183 -0.00065 -0.00248 1.87093 R12 1.83703 0.00008 0.00031 0.00003 0.00034 1.83737 R13 2.67185 -0.00003 -0.00026 -0.00008 -0.00034 2.67151 R14 1.84702 -0.00010 -0.00028 -0.00017 -0.00045 1.84658 R15 2.69853 0.00004 0.00057 0.00008 0.00065 2.69918 R16 1.83262 -0.00001 -0.00011 -0.00005 -0.00015 1.83246 R17 2.66859 0.00026 -0.00014 0.00114 0.00101 2.66959 R18 2.70380 -0.00030 -0.00044 -0.00067 -0.00110 2.70270 R19 2.31410 0.00004 -0.00005 0.00001 -0.00004 2.31406 R20 2.30236 0.00009 0.00005 -0.00001 0.00003 2.30239 R21 2.78445 -0.00034 0.00063 -0.00120 -0.00057 2.78388 R22 2.64227 -0.00008 -0.00037 -0.00010 -0.00047 2.64180 R23 2.61389 0.00006 0.00002 0.00018 0.00020 2.61409 R24 2.60410 0.00019 0.00027 0.00024 0.00051 2.60461 R25 2.67299 0.00024 -0.00011 0.00031 0.00019 2.67318 R26 1.91642 0.00015 0.00013 0.00017 0.00030 1.91672 R27 2.86582 0.00027 -0.00060 0.00126 0.00066 2.86648 R28 2.06766 -0.00000 0.00000 -0.00002 -0.00002 2.06764 R29 2.06147 -0.00002 -0.00002 -0.00001 -0.00003 2.06144 R30 2.92150 -0.00023 -0.00007 -0.00007 -0.00014 2.92136 R31 2.06699 0.00003 0.00015 0.00000 0.00016 2.06714 R32 2.90802 0.00024 0.00041 0.00049 0.00090 2.90892 R33 2.07518 0.00009 0.00008 0.00020 0.00029 2.07547 R34 2.92983 -0.00020 -0.00038 -0.00077 -0.00116 2.92867 R35 2.07304 -0.00000 -0.00028 0.00006 -0.00022 2.07283 R36 2.05979 0.00026 -0.00017 0.00055 0.00038 2.06017 R37 2.74934 0.00005 0.00030 0.00001 0.00031 2.74965 R38 2.54993 0.00004 0.00001 -0.00006 -0.00006 2.54987 R39 2.04901 0.00016 0.00021 0.00018 0.00039 2.04940 R40 2.04352 0.00016 0.00017 0.00024 0.00042 2.04394 A1 1.82831 0.00020 -0.00293 0.00059 -0.00235 1.82596 A2 1.81645 -0.00017 -0.00052 -0.00185 -0.00234 1.81411 A3 1.88635 0.00002 0.00056 0.00214 0.00272 1.88907 A4 1.77455 -0.00030 -0.00018 0.00084 0.00065 1.77520 A5 2.05606 -0.00004 0.00093 -0.00167 -0.00074 2.05532 A6 2.07431 0.00027 0.00138 -0.00012 0.00128 2.07559 A7 1.81542 -0.00063 0.00366 -0.00236 0.00130 1.81672 A8 1.81201 0.00044 0.00124 0.00092 0.00215 1.81415 A9 1.91308 -0.00026 -0.00304 -0.00029 -0.00333 1.90975 A10 1.78731 -0.00010 -0.00115 -0.00044 -0.00161 1.78570 A11 2.07963 0.00038 -0.00115 0.00161 0.00046 2.08010 A12 2.02725 0.00012 0.00115 0.00027 0.00142 2.02867 A13 1.99025 -0.00155 -0.00111 -0.00068 -0.00178 1.98847 A14 2.11475 -0.00019 0.00010 -0.00374 -0.00365 2.11110 A15 1.90430 0.00002 -0.00148 -0.00269 -0.00416 1.90014 A16 1.89533 -0.00005 0.00323 -0.00026 0.00297 1.89830 A17 1.92265 0.00035 0.00253 0.00129 0.00382 1.92647 A18 1.84351 -0.00009 -0.00060 0.00033 -0.00026 1.84325 A19 1.89213 0.00005 -0.00045 0.00047 0.00002 1.89215 A20 1.94919 -0.00016 -0.00037 -0.00075 -0.00111 1.94808 A21 2.08207 -0.00010 -0.00015 -0.00010 -0.00024 2.08183 A22 2.09010 -0.00002 0.00002 -0.00023 -0.00021 2.08989 A23 2.10604 0.00012 0.00012 0.00037 0.00049 2.10653 A24 2.24595 0.00005 0.00017 0.00010 0.00027 2.24622 A25 2.00980 -0.00004 -0.00021 -0.00011 -0.00033 2.00947 A26 2.02743 -0.00001 0.00005 0.00001 0.00006 2.02749 A27 1.94045 0.00000 0.00099 0.00038 0.00137 1.94182 A28 1.91043 0.00005 -0.00009 0.00001 -0.00009 1.91034 A29 1.84338 0.00007 -0.00148 0.00148 -0.00000 1.84338 A30 1.92354 -0.00012 -0.00086 -0.00120 -0.00206 1.92148 A31 1.92113 -0.00005 0.00017 -0.00062 -0.00045 1.92068 A32 1.92349 0.00005 0.00128 0.00008 0.00136 1.92485 A33 1.91961 -0.00035 -0.00043 -0.00127 -0.00171 1.91790 A34 1.88467 0.00011 0.00058 -0.00032 0.00027 1.88493 A35 1.91716 0.00011 0.00073 0.00043 0.00116 1.91832 A36 2.02792 0.00019 -0.00033 0.00076 0.00042 2.02834 A37 1.83521 0.00009 -0.00017 0.00079 0.00061 1.83582 A38 1.87701 -0.00014 -0.00032 -0.00032 -0.00064 1.87638 A39 1.91488 -0.00011 0.00037 0.00004 0.00040 1.91528 A40 1.86745 0.00006 -0.00034 -0.00057 -0.00089 1.86655 A41 1.90710 0.00007 0.00042 0.00058 0.00100 1.90810 A42 1.95408 0.00009 -0.00137 0.00131 -0.00006 1.95402 A43 1.92135 -0.00005 0.00104 -0.00070 0.00034 1.92169 A44 1.89779 -0.00005 -0.00013 -0.00066 -0.00079 1.89700 A45 1.87821 -0.00017 0.00018 -0.00118 -0.00100 1.87721 A46 1.92023 0.00016 -0.00033 0.00082 0.00050 1.92073 A47 1.93319 0.00009 0.00013 0.00072 0.00085 1.93404 A48 1.81281 0.00001 -0.00037 0.00029 -0.00008 1.81273 A49 1.94866 0.00003 -0.00021 0.00046 0.00025 1.94892 A50 1.96554 -0.00013 0.00054 -0.00114 -0.00061 1.96494 A51 1.89416 0.00011 0.00002 0.00167 0.00168 1.89584 A52 1.95477 -0.00008 -0.00040 0.00040 0.00000 1.95478 A53 1.94389 -0.00003 0.00023 -0.00050 -0.00026 1.94363 A54 1.80234 -0.00003 0.00024 -0.00089 -0.00065 1.80170 A55 1.94116 -0.00004 -0.00007 -0.00091 -0.00098 1.94018 A56 1.92284 0.00006 -0.00003 0.00022 0.00018 1.92303 A57 2.14649 -0.00002 -0.00003 0.00024 0.00021 2.14670 A58 2.13903 0.00013 0.00014 0.00007 0.00021 2.13925 A59 1.99756 -0.00011 -0.00011 -0.00030 -0.00041 1.99715 A60 2.10130 0.00002 0.00013 -0.00001 0.00011 2.10142 A61 2.21847 0.00006 0.00006 0.00009 0.00015 2.21863 A62 1.96340 -0.00008 -0.00019 -0.00007 -0.00026 1.96314 A63 2.15774 -0.00001 0.00000 -0.00020 -0.00020 2.15754 A64 1.99861 0.00001 -0.00008 0.00002 -0.00006 1.99855 A65 2.12681 -0.00000 0.00008 0.00018 0.00026 2.12707 A66 2.09514 0.00003 -0.00001 0.00011 0.00010 2.09524 A67 2.06624 0.00002 -0.00014 0.00017 0.00003 2.06627 A68 2.12179 -0.00005 0.00016 -0.00029 -0.00013 2.12166 D1 -3.10357 -0.00032 0.00853 -0.00123 0.00730 -3.09627 D2 -1.24715 -0.00063 0.00715 -0.00076 0.00641 -1.24074 D3 0.97357 -0.00040 0.00888 -0.00080 0.00806 0.98163 D4 -1.58612 -0.00045 -0.01465 -0.01683 -0.03149 -1.61761 D5 2.80980 -0.00023 -0.01318 -0.01531 -0.02848 2.78132 D6 0.51022 -0.00030 -0.01558 -0.01465 -0.03023 0.47999 D7 0.80245 -0.00012 -0.01408 -0.00058 -0.01468 0.78777 D8 2.69887 -0.00006 -0.01746 -0.00023 -0.01769 2.68118 D9 -1.29588 -0.00018 -0.01533 -0.00183 -0.01715 -1.31302 D10 -1.26875 0.00001 -0.00149 -0.00091 -0.00240 -1.27114 D11 -3.13317 0.00018 -0.00185 0.00005 -0.00181 -3.13498 D12 0.97331 -0.00009 -0.00232 -0.00066 -0.00298 0.97033 D13 0.80021 -0.00039 -0.02179 0.00158 -0.02022 0.77999 D14 2.68305 -0.00015 -0.01974 0.00169 -0.01804 2.66500 D15 -1.33552 0.00022 -0.02006 0.00285 -0.01721 -1.35273 D16 -1.93306 0.00008 0.01575 0.00696 0.02270 -1.91035 D17 2.46468 0.00065 0.01181 0.00936 0.02117 2.48586 D18 0.16812 0.00014 0.01349 0.00740 0.02088 0.18900 D19 1.72360 -0.00034 -0.01018 -0.01506 -0.02524 1.69836 D20 -0.40562 -0.00022 -0.00969 -0.01380 -0.02349 -0.42911 D21 -2.47613 -0.00035 -0.01033 -0.01471 -0.02504 -2.50117 D22 -2.29360 -0.00013 -0.00179 -0.00778 -0.00957 -2.30317 D23 -0.32944 -0.00013 -0.00229 -0.00766 -0.00995 -0.33938 D24 1.85506 -0.00012 -0.00174 -0.00802 -0.00976 1.84530 D25 -2.68894 0.00008 0.00476 0.00192 0.00669 -2.68226 D26 1.61582 0.00009 0.00468 0.00180 0.00648 1.62230 D27 -0.54638 0.00010 0.00484 0.00159 0.00643 -0.53995 D28 -2.23464 -0.00018 -0.00252 -0.00666 -0.00918 -2.24382 D29 -0.00547 -0.00010 -0.00283 -0.00681 -0.00964 -0.01511 D30 2.03669 -0.00015 -0.00248 -0.00713 -0.00961 2.02708 D31 2.39941 0.00016 0.00076 0.00945 0.01021 2.40962 D32 0.27598 0.00008 0.00241 0.00819 0.01060 0.28658 D33 -1.77580 0.00007 0.00253 0.00897 0.01150 -1.76430 D34 1.14843 0.00000 0.00146 0.00100 0.00247 1.15090 D35 -0.99876 0.00000 0.00129 0.00191 0.00320 -0.99556 D36 -3.07160 0.00001 0.00201 0.00131 0.00332 -3.06828 D37 -1.88688 0.00000 0.00148 0.00054 0.00202 -1.88486 D38 2.24912 0.00001 0.00131 0.00144 0.00275 2.25187 D39 0.17628 0.00001 0.00202 0.00085 0.00287 0.17915 D40 0.08970 -0.00009 -0.00074 -0.00021 -0.00095 0.08875 D41 -3.06651 0.00000 -0.00019 0.00030 0.00011 -3.06640 D42 3.12401 -0.00010 -0.00076 0.00023 -0.00054 3.12347 D43 -0.03220 -0.00001 -0.00021 0.00073 0.00052 -0.03168 D44 3.07113 0.00001 0.00024 0.00067 0.00091 3.07204 D45 -0.07766 0.00002 0.00029 0.00057 0.00086 -0.07680 D46 0.03731 0.00003 0.00027 0.00023 0.00050 0.03781 D47 -3.11148 0.00003 0.00032 0.00013 0.00045 -3.11103 D48 3.13767 0.00010 -0.00024 -0.00013 -0.00037 3.13730 D49 0.01062 0.00001 -0.00079 -0.00063 -0.00142 0.00920 D50 -0.00707 0.00007 0.00219 -0.00000 0.00219 -0.00488 D51 -3.13412 -0.00002 0.00165 -0.00051 0.00114 -3.13298 D52 -3.13740 0.00003 0.00133 0.00203 0.00336 -3.13404 D53 0.00764 -0.00003 0.00155 -0.00039 0.00116 0.00881 D54 0.00737 0.00006 -0.00112 0.00191 0.00078 0.00815 D55 -3.13078 0.00001 -0.00090 -0.00051 -0.00142 -3.13220 D56 1.14540 0.00001 -0.00846 0.00307 -0.00539 1.14001 D57 -3.06713 0.00007 -0.00950 0.00321 -0.00629 -3.07341 D58 -0.95393 0.00003 -0.00986 0.00277 -0.00710 -0.96103 D59 -3.01620 -0.00000 -0.00850 0.00251 -0.00599 -3.02219 D60 -0.94554 0.00006 -0.00954 0.00265 -0.00689 -0.95243 D61 1.16765 0.00002 -0.00990 0.00221 -0.00769 1.15996 D62 -0.89102 -0.00005 -0.00734 0.00140 -0.00594 -0.89695 D63 1.17964 0.00001 -0.00838 0.00154 -0.00683 1.17281 D64 -2.99035 -0.00003 -0.00874 0.00110 -0.00764 -2.99799 D65 1.77461 0.00016 0.00153 0.00303 0.00455 1.77917 D66 -0.26111 0.00005 0.00199 0.00247 0.00446 -0.25665 D67 -2.38364 0.00018 0.00168 0.00343 0.00510 -2.37854 D68 -2.34325 -0.00008 0.00118 0.00163 0.00281 -2.34044 D69 1.90421 -0.00019 0.00164 0.00107 0.00272 1.90693 D70 -0.21832 -0.00006 0.00133 0.00203 0.00336 -0.21496 D71 -0.29337 0.00005 0.00052 0.00286 0.00338 -0.28998 D72 -2.32909 -0.00006 0.00099 0.00231 0.00329 -2.32580 D73 1.83156 0.00007 0.00068 0.00326 0.00394 1.83549 D74 -2.49955 -0.00001 -0.00082 -0.00689 -0.00771 -2.50726 D75 -0.42247 -0.00006 -0.00115 -0.00613 -0.00727 -0.42974 D76 1.63942 -0.00003 -0.00108 -0.00681 -0.00789 1.63153 D77 1.68509 0.00003 -0.00025 -0.00734 -0.00759 1.67751 D78 -2.52101 -0.00002 -0.00057 -0.00658 -0.00715 -2.52816 D79 -0.45912 0.00001 -0.00051 -0.00726 -0.00776 -0.46689 D80 -0.44167 0.00007 -0.00057 -0.00686 -0.00743 -0.44910 D81 1.63541 0.00002 -0.00090 -0.00609 -0.00699 1.62842 D82 -2.58589 0.00006 -0.00083 -0.00677 -0.00761 -2.59349 D83 0.43307 0.00016 -0.00049 0.00463 0.00414 0.43721 D84 -1.60155 0.00008 -0.00046 0.00299 0.00254 -1.59901 D85 2.60700 0.00011 -0.00049 0.00444 0.00395 2.61095 D86 2.43916 0.00005 -0.00061 0.00378 0.00317 2.44233 D87 0.40454 -0.00003 -0.00058 0.00214 0.00156 0.40611 D88 -1.67009 -0.00000 -0.00061 0.00359 0.00297 -1.66712 D89 -1.73279 0.00002 -0.00080 0.00390 0.00310 -1.72969 D90 2.51578 -0.00006 -0.00077 0.00226 0.00149 2.51727 D91 0.44114 -0.00002 -0.00081 0.00371 0.00290 0.44405 D92 3.14042 -0.00002 -0.00113 -0.00127 -0.00239 3.13802 D93 -0.00771 -0.00005 -0.00017 -0.00194 -0.00211 -0.00982 D94 -0.00490 0.00004 -0.00137 0.00135 -0.00002 -0.00492 D95 3.13016 0.00001 -0.00041 0.00067 0.00026 3.13042 D96 -0.01690 -0.00004 0.00060 -0.00134 -0.00074 -0.01764 D97 3.13144 -0.00001 -0.00038 -0.00065 -0.00103 3.13041 D98 3.13241 -0.00005 0.00054 -0.00123 -0.00069 3.13172 D99 -0.00244 -0.00002 -0.00044 -0.00054 -0.00098 -0.00342 Item Value Threshold Converged? Maximum Force 0.001997 0.002500 YES RMS Force 0.000300 0.001667 YES Maximum Displacement 0.253996 0.010000 NO RMS Displacement 0.051163 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.766547 0.000000 3 O 1.655584 1.644433 0.000000 4 O 1.581373 4.074781 2.561901 0.000000 5 O 1.587115 3.232365 2.554600 2.457353 0.000000 6 O 3.254044 1.587593 2.548676 4.602180 4.115377 7 O 4.081526 1.594428 2.551454 5.100830 4.578207 8 O 6.402788 7.214411 5.956814 5.540135 7.719740 9 O 5.051232 6.166502 5.023268 4.476463 6.575433 10 O 4.208417 5.795986 4.192464 2.917602 5.158539 11 O 1.490395 3.110785 2.550787 2.630136 2.651071 12 O 3.124526 1.488971 2.559192 4.527785 2.829514 13 O 6.030970 8.245356 6.644158 4.548563 6.921642 14 O 9.505781 11.596158 9.963990 7.933825 9.858394 15 N 6.438414 8.148663 6.543030 4.980759 7.237720 16 N 7.605988 9.768845 8.124714 6.030473 8.187167 17 C 2.642447 4.952247 3.443461 1.454470 3.824956 18 C 5.571904 6.995894 5.450649 4.296031 6.570593 19 C 3.502254 5.146219 3.615972 2.452799 4.778522 20 C 5.918456 7.260359 5.822615 4.807972 7.170200 21 C 4.805664 6.364821 4.959704 3.821053 6.174745 22 C 6.543231 8.615256 6.980791 5.003690 7.308488 23 C 8.516763 10.521564 8.888203 6.951335 8.974491 24 C 7.382482 8.915815 7.344204 5.950930 8.016744 25 C 8.342578 10.035992 8.444511 6.847303 8.831325 26 H 2.124504 2.734722 2.579429 3.291813 0.989381 27 H 2.760076 2.124123 2.572219 4.106509 3.768824 28 H 4.606166 2.137104 3.126057 5.612241 4.804149 29 H 6.157432 6.837423 5.698938 5.480663 7.580669 30 H 5.777771 6.980585 5.886772 5.194070 7.304348 31 H 7.915772 10.245506 8.609709 6.348913 8.462188 32 H 2.699661 4.915345 3.624961 2.091102 4.047298 33 H 3.433573 5.931005 4.401846 2.039555 4.334081 34 H 6.067732 7.117664 5.662216 4.925176 7.015723 35 H 3.265293 4.341745 2.934179 2.676691 4.638789 36 H 6.821242 8.308910 6.855815 5.627932 8.050272 37 H 5.111841 7.007468 5.579263 4.018709 6.408008 38 H 7.486183 8.700047 7.207004 6.178601 8.130608 39 H 9.159648 10.717056 9.164519 7.703282 9.562408 6 7 8 9 10 6 O 0.000000 7 O 2.478366 0.000000 8 O 7.234751 7.099680 0.000000 9 O 5.752768 6.512271 2.633130 0.000000 10 O 6.301112 6.132239 3.189626 3.536422 0.000000 11 O 2.839366 4.534053 6.778607 4.906614 5.082427 12 O 2.653788 2.618800 8.473538 7.410042 6.651136 13 O 8.459925 8.866879 4.362708 4.276337 3.014614 14 O 12.243595 12.010422 7.491674 8.531032 6.103727 15 N 8.643525 8.399036 3.594916 4.782295 2.362584 16 N 10.247047 10.269603 5.651378 6.329638 4.198854 17 C 5.121417 5.853370 4.595807 3.283922 2.410741 18 C 7.404614 7.149826 2.388908 3.616230 1.412688 19 C 5.335807 5.649681 3.133351 2.411229 1.430205 20 C 7.339364 7.426488 1.413703 2.469924 2.394821 21 C 6.265900 6.794763 2.429537 1.428346 2.387129 22 C 9.007561 9.092489 4.406484 4.972069 2.981111 23 C 11.143370 10.890465 6.305484 7.398178 4.935727 24 C 9.572030 9.018087 4.410536 6.012569 3.341065 25 C 10.742049 10.207093 5.672895 7.177468 4.492226 26 H 3.754263 4.081138 8.246022 7.122416 5.852147 27 H 0.990056 3.308390 7.094986 5.343720 6.030672 28 H 3.261529 0.972292 7.797328 7.379152 6.662709 29 H 6.666501 6.752418 0.977166 1.964011 3.572023 30 H 6.432415 7.378895 3.128401 0.969698 4.299124 31 H 10.655929 10.868380 6.350722 6.719351 4.871411 32 H 4.755136 5.931581 4.957431 3.064101 3.355465 33 H 6.156156 6.864086 4.977270 3.857734 2.603014 34 H 7.623408 7.032994 2.346670 4.185612 2.060305 35 H 4.501837 4.683997 3.152738 2.426467 2.071570 36 H 8.333446 8.515209 2.074530 3.079697 3.244016 37 H 6.859483 7.612564 3.311435 2.088808 2.931843 38 H 9.414806 8.616352 4.216471 6.129589 3.468444 39 H 11.510012 10.789169 6.420829 8.117234 5.352858 11 12 13 14 15 11 O 0.000000 12 O 3.578492 0.000000 13 O 6.506408 8.991046 0.000000 14 O 10.402016 12.089706 4.569349 0.000000 15 N 7.263083 8.956131 2.306178 4.061122 0.000000 16 N 8.356222 10.378759 2.283944 2.286900 2.334043 17 C 3.085449 5.670871 3.467705 7.434792 4.276397 18 C 6.328724 7.952465 2.799128 5.531952 1.473164 19 C 4.028775 6.130124 3.295431 7.175857 3.455480 20 C 6.332103 8.380988 2.951765 6.414879 2.563619 21 C 4.988894 7.457982 2.924630 7.145427 3.452104 22 C 7.231661 9.337027 1.224550 3.590405 1.397980 23 C 9.412728 11.091894 3.619412 1.218374 2.845910 24 C 8.355154 9.660299 3.548397 3.576466 1.383316 25 C 9.342253 10.672127 4.069915 2.396085 2.408549 26 H 2.976805 1.972020 7.817032 10.731126 8.009814 27 H 1.986494 2.994857 7.913431 11.841294 8.340176 28 H 5.208167 2.633921 9.472680 12.353626 8.878243 29 H 6.342210 8.165085 4.763862 8.286857 4.364229 30 H 5.469731 8.207196 4.439027 8.765018 5.232320 31 H 8.564088 10.800872 2.470939 2.482446 3.240323 32 H 2.566299 5.683370 4.067256 8.304292 5.155990 33 H 3.898672 6.514839 2.732639 6.625509 3.921100 34 H 6.913192 8.113113 3.843860 5.917720 2.052070 35 H 3.760473 5.481761 4.370116 8.108222 4.250669 36 H 7.166771 9.407844 2.752953 6.010662 2.630939 37 H 5.185738 7.989646 2.324547 6.820336 3.583741 38 H 8.512795 9.493798 4.384312 4.508650 2.081910 39 H 10.232111 11.317933 5.151491 2.704623 3.389563 16 17 18 19 20 16 N 0.000000 17 C 5.317059 0.000000 18 C 3.697254 3.552300 0.000000 19 C 5.067597 1.516876 2.351556 0.000000 20 C 4.407900 3.712637 1.545917 2.421429 0.000000 21 C 4.937597 2.533106 2.437144 1.539337 1.549786 22 C 1.378298 4.150336 2.477705 3.745514 3.103981 23 C 1.414588 6.409993 4.316414 6.032721 5.241766 24 C 2.675208 5.466161 2.470974 4.622852 3.680026 25 C 2.385843 6.405905 3.735344 5.760070 4.853359 26 H 9.084713 4.631807 7.251979 5.449304 7.832149 27 H 9.787672 4.529486 7.166422 4.951010 7.040034 28 H 10.729855 6.509734 7.695539 6.336463 8.115244 29 H 6.328534 4.492942 3.083087 3.110146 1.922728 30 H 6.547915 3.894977 4.229490 3.215030 2.899576 31 H 1.014283 5.590808 4.496290 5.561482 5.032705 32 H 6.117063 1.094149 4.359036 2.153701 4.174303 33 H 4.516426 1.090868 3.576542 2.150661 3.850135 34 H 4.384967 4.379611 1.093886 3.062129 2.145680 35 H 6.068007 2.156954 2.945768 1.098289 2.929766 36 H 4.053485 4.429502 2.201149 3.336406 1.096893 37 H 4.545488 2.590175 2.977914 2.184002 2.180855 38 H 3.756945 5.803963 2.582077 4.781636 3.822765 39 H 3.376722 7.366279 4.596038 6.680772 5.749535 21 22 23 24 25 21 C 0.000000 22 C 3.571416 0.000000 23 C 6.015012 2.517698 0.000000 24 C 4.748350 2.417078 2.429833 0.000000 25 C 5.855645 2.845431 1.455052 1.349333 0.000000 26 H 6.854946 8.178216 9.828779 8.741366 9.599434 27 H 5.824263 8.560445 10.768636 9.360444 10.488847 28 H 7.563358 9.615235 11.262145 9.386307 10.530469 29 H 2.301396 5.022237 7.103922 5.295620 6.557508 30 H 1.963526 5.247183 7.682972 6.497817 7.585650 31 H 5.357602 2.028804 2.072505 3.689420 3.306345 32 H 2.736048 4.934689 7.299792 6.414637 7.364485 33 H 2.835041 3.484832 5.682511 5.124686 5.887545 34 H 3.247998 3.337554 4.710190 2.458531 3.807708 35 H 2.158547 4.745252 6.938912 5.281219 6.505698 36 H 2.215992 2.895937 4.911190 3.704124 4.689723 37 H 1.090193 3.268977 5.779546 4.958643 5.887465 38 H 5.003619 3.358049 3.432182 1.084496 2.131243 39 H 6.831903 3.926990 2.187132 2.125649 1.081604 26 27 28 29 30 26 H 0.000000 27 H 3.585636 0.000000 28 H 4.191637 4.087625 0.000000 29 H 8.060028 6.512479 7.527555 0.000000 30 H 7.879820 5.954085 8.268502 2.458807 0.000000 31 H 9.400223 10.118254 11.352518 6.945365 6.835669 32 H 4.779881 4.027186 6.677451 4.649216 3.531753 33 H 5.242077 5.522442 7.468587 5.013831 4.312832 34 H 7.598756 7.523604 7.511728 3.169898 4.860033 35 H 5.138644 4.260181 5.417600 2.945894 3.368559 36 H 8.766008 7.977287 9.210152 2.594244 3.189482 37 H 7.178618 6.290226 8.378721 3.232434 2.195258 38 H 8.762774 9.313951 8.938114 5.136695 6.702398 39 H 10.287617 11.316605 11.042093 7.344650 8.553013 31 32 33 34 35 31 H 0.000000 32 H 6.291046 0.000000 33 H 4.667994 1.792983 0.000000 34 H 5.283354 5.189466 4.536836 0.000000 35 H 6.618373 2.535204 3.057989 3.335245 0.000000 36 H 4.598475 4.833815 4.351642 2.807509 3.967258 37 H 4.775643 2.680103 2.527053 3.954236 3.023611 38 H 4.770661 6.755181 5.650273 2.095243 5.234091 39 H 4.219819 8.352841 6.886201 4.468112 7.348858 36 37 38 39 36 H 0.000000 37 H 2.389575 0.000000 38 H 4.021211 5.425167 0.000000 39 H 5.603695 6.927959 2.488115 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.681952 -1.088167 -0.795006 2 15 0 -4.673757 -0.119901 0.862993 3 8 0 -3.058995 -0.309678 0.616643 4 8 0 -1.105475 -1.210797 -0.774429 5 8 0 -3.125309 -2.589561 -0.533885 6 8 0 -5.093104 1.006889 -0.173803 7 8 0 -4.761932 0.650236 2.256304 8 8 0 1.695591 3.268034 0.895061 9 8 0 0.176001 3.052485 -1.244508 10 8 0 1.107465 0.151979 0.551521 11 8 0 -3.305264 -0.338175 -1.922068 12 8 0 -5.343419 -1.448371 0.801714 13 8 0 3.183776 0.037369 -1.631068 14 8 0 6.702507 -2.257001 0.167082 15 7 0 3.467789 0.149539 0.654804 16 7 0 4.923145 -1.095884 -0.678843 17 6 0 -0.268038 -0.197695 -1.397170 18 6 0 2.240932 0.942764 0.844094 19 6 0 0.235039 0.804138 -0.375328 20 6 0 2.137925 2.247910 0.021997 21 6 0 1.043648 1.938167 -1.030834 22 6 0 3.809686 -0.285053 -0.629168 23 6 0 5.740284 -1.542420 0.386027 24 6 0 4.196019 -0.261586 1.756721 25 6 0 5.285282 -1.054154 1.678987 26 1 0 -4.019837 -2.590146 -0.111163 27 1 0 -4.670199 0.809570 -1.046973 28 1 0 -5.108858 0.060968 2.947504 29 1 0 0.967276 3.719004 0.424916 30 1 0 0.520351 3.570563 -1.988371 31 1 0 5.185487 -1.411110 -1.606518 32 1 0 -0.836887 0.315549 -2.178294 33 1 0 0.571743 -0.739226 -1.834781 34 1 0 2.239052 1.219436 1.902411 35 1 0 -0.610686 1.244493 0.169718 36 1 0 3.098490 2.515478 -0.435054 37 1 0 1.501655 1.607005 -1.963080 38 1 0 3.825831 0.111520 2.705343 39 1 0 5.836279 -1.347371 2.562329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3749656 0.0845644 0.0794675 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2827.0193688826 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45966581 A.U. after 12 cycles Convg = 0.6723D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001287696 RMS 0.000211968 Step number 63 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.09D+00 RLast= 1.02D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00190 0.00310 0.00354 0.00501 0.00544 Eigenvalues --- 0.00575 0.00979 0.01042 0.01163 0.01467 Eigenvalues --- 0.01580 0.01791 0.02503 0.02603 0.02643 Eigenvalues --- 0.02683 0.02808 0.02838 0.02975 0.03418 Eigenvalues --- 0.03513 0.04014 0.04250 0.04642 0.05240 Eigenvalues --- 0.05413 0.05490 0.05710 0.05948 0.06017 Eigenvalues --- 0.06410 0.06682 0.07600 0.07631 0.08099 Eigenvalues --- 0.08631 0.10655 0.11943 0.14026 0.14431 Eigenvalues --- 0.14656 0.15027 0.15300 0.15810 0.15866 Eigenvalues --- 0.15992 0.16012 0.16208 0.16302 0.16476 Eigenvalues --- 0.16727 0.16826 0.17346 0.18203 0.18335 Eigenvalues --- 0.19899 0.19990 0.20984 0.21542 0.22418 Eigenvalues --- 0.22664 0.23200 0.23390 0.23720 0.24611 Eigenvalues --- 0.24841 0.25016 0.25496 0.27083 0.28210 Eigenvalues --- 0.28724 0.30842 0.31799 0.33652 0.33846 Eigenvalues --- 0.34217 0.34318 0.34421 0.34797 0.36139 Eigenvalues --- 0.37499 0.38849 0.41601 0.43450 0.45700 Eigenvalues --- 0.47976 0.48541 0.49182 0.50981 0.51405 Eigenvalues --- 0.51835 0.52381 0.54175 0.56357 0.58437 Eigenvalues --- 0.60476 0.61039 0.62893 0.64717 0.72115 Eigenvalues --- 0.77420 0.78083 0.81293 0.89271 0.93539 Eigenvalues --- 0.95021 0.95330 0.98509 1.00123 1.02089 Eigenvalues --- 1.351861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.177 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42335 -0.43341 -0.27846 0.28437 -0.00868 DIIS coeff's: 0.06150 0.01613 -0.00828 0.05419 -0.11069 Cosine: 0.856 > 0.500 Length: 1.869 GDIIS step was calculated using 10 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.03576602 RMS(Int)= 0.00039484 Iteration 2 RMS(Cart)= 0.00072460 RMS(Int)= 0.00001449 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001449 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12860 0.00065 0.00155 -0.00176 -0.00020 3.12840 R2 2.98836 -0.00012 -0.00069 0.00078 0.00009 2.98845 R3 2.99921 0.00129 0.00259 0.00095 0.00354 3.00276 R4 2.81644 -0.00030 0.00028 0.00005 0.00033 2.81677 R5 3.10753 -0.00019 0.00101 0.00176 0.00276 3.11029 R6 3.00012 0.00082 0.00214 -0.00077 0.00137 3.00149 R7 3.01303 0.00033 0.00193 -0.00103 0.00090 3.01393 R8 2.81375 -0.00028 -0.00021 -0.00020 -0.00041 2.81334 R9 2.74855 -0.00044 -0.00057 -0.00072 -0.00130 2.74725 R10 1.86966 -0.00014 -0.00035 -0.00008 -0.00044 1.86922 R11 1.87093 -0.00047 0.00056 -0.00010 0.00046 1.87140 R12 1.83737 -0.00010 0.00011 -0.00018 -0.00007 1.83730 R13 2.67151 0.00019 -0.00060 0.00058 -0.00002 2.67150 R14 1.84658 0.00010 -0.00021 0.00003 -0.00018 1.84640 R15 2.69918 -0.00025 -0.00004 -0.00041 -0.00045 2.69873 R16 1.83246 0.00001 -0.00012 -0.00008 -0.00020 1.83227 R17 2.66959 0.00010 0.00073 0.00086 0.00159 2.67119 R18 2.70270 -0.00011 -0.00086 -0.00041 -0.00128 2.70141 R19 2.31406 -0.00007 0.00004 -0.00026 -0.00021 2.31385 R20 2.30239 0.00003 -0.00009 0.00009 -0.00000 2.30239 R21 2.78388 -0.00035 -0.00040 -0.00143 -0.00183 2.78204 R22 2.64180 0.00015 -0.00012 0.00044 0.00032 2.64212 R23 2.61409 -0.00002 0.00005 0.00011 0.00016 2.61425 R24 2.60461 0.00005 0.00006 0.00024 0.00030 2.60491 R25 2.67318 0.00012 0.00079 -0.00026 0.00053 2.67371 R26 1.91672 0.00000 0.00024 -0.00009 0.00016 1.91688 R27 2.86648 0.00015 0.00118 -0.00077 0.00041 2.86689 R28 2.06764 -0.00003 -0.00001 -0.00007 -0.00008 2.06756 R29 2.06144 0.00002 -0.00020 0.00032 0.00013 2.06157 R30 2.92136 -0.00015 -0.00061 -0.00010 -0.00071 2.92066 R31 2.06714 0.00000 -0.00000 0.00010 0.00010 2.06724 R32 2.90892 -0.00007 0.00060 -0.00100 -0.00040 2.90853 R33 2.07547 0.00008 0.00005 0.00041 0.00046 2.07593 R34 2.92867 -0.00007 -0.00073 -0.00040 -0.00113 2.92755 R35 2.07283 0.00007 0.00019 0.00006 0.00025 2.07308 R36 2.06017 0.00013 0.00052 -0.00013 0.00039 2.06056 R37 2.74965 -0.00003 -0.00009 0.00006 -0.00003 2.74962 R38 2.54987 0.00005 0.00004 0.00002 0.00007 2.54993 R39 2.04940 0.00000 0.00029 -0.00010 0.00019 2.04959 R40 2.04394 0.00001 0.00032 -0.00009 0.00023 2.04417 A1 1.82596 0.00024 0.00200 0.00041 0.00241 1.82837 A2 1.81411 0.00062 0.00083 0.00024 0.00106 1.81517 A3 1.88907 -0.00059 -0.00183 0.00160 -0.00024 1.88883 A4 1.77520 -0.00033 -0.00265 -0.00028 -0.00293 1.77227 A5 2.05532 -0.00007 0.00105 -0.00134 -0.00028 2.05504 A6 2.07559 0.00025 0.00089 -0.00044 0.00044 2.07603 A7 1.81672 -0.00083 0.00139 -0.00084 0.00056 1.81727 A8 1.81415 0.00018 -0.00081 0.00028 -0.00052 1.81363 A9 1.90975 0.00045 -0.00265 -0.00100 -0.00366 1.90609 A10 1.78570 0.00018 -0.00337 -0.00026 -0.00362 1.78208 A11 2.08010 0.00015 0.00277 0.00163 0.00441 2.08450 A12 2.02867 -0.00020 0.00226 0.00001 0.00226 2.03093 A13 1.98847 -0.00029 -0.00609 -0.00040 -0.00649 1.98198 A14 2.11110 0.00033 0.00020 0.00120 0.00139 2.11250 A15 1.90014 0.00054 -0.00243 0.00011 -0.00231 1.89782 A16 1.89830 -0.00032 -0.00340 -0.00171 -0.00511 1.89319 A17 1.92647 0.00006 0.00076 0.00008 0.00085 1.92732 A18 1.84325 0.00002 -0.00054 -0.00002 -0.00057 1.84268 A19 1.89215 0.00000 -0.00040 0.00037 -0.00003 1.89212 A20 1.94808 -0.00007 0.00007 -0.00114 -0.00120 1.94688 A21 2.08183 -0.00009 0.00031 -0.00059 -0.00028 2.08154 A22 2.08989 0.00008 -0.00034 0.00032 -0.00002 2.08987 A23 2.10653 0.00001 0.00011 0.00005 0.00016 2.10669 A24 2.24622 0.00001 0.00026 0.00010 0.00037 2.24659 A25 2.00947 -0.00000 -0.00013 -0.00010 -0.00023 2.00925 A26 2.02749 -0.00001 -0.00017 -0.00000 -0.00016 2.02733 A27 1.94182 0.00011 -0.00282 0.00106 -0.00176 1.94005 A28 1.91034 0.00003 0.00149 0.00100 0.00249 1.91283 A29 1.84338 -0.00004 0.00135 -0.00178 -0.00043 1.84295 A30 1.92148 -0.00003 0.00016 0.00052 0.00067 1.92215 A31 1.92068 -0.00009 0.00043 -0.00103 -0.00061 1.92007 A32 1.92485 0.00003 -0.00054 0.00015 -0.00040 1.92445 A33 1.91790 -0.00022 -0.00060 -0.00191 -0.00248 1.91542 A34 1.88493 0.00002 -0.00029 -0.00028 -0.00061 1.88432 A35 1.91832 0.00006 -0.00001 0.00087 0.00087 1.91919 A36 2.02834 0.00015 0.00094 0.00071 0.00168 2.03002 A37 1.83582 0.00009 0.00033 0.00131 0.00163 1.83745 A38 1.87638 -0.00010 -0.00038 -0.00058 -0.00096 1.87541 A39 1.91528 -0.00019 -0.00085 -0.00181 -0.00265 1.91263 A40 1.86655 0.00003 -0.00029 -0.00129 -0.00164 1.86491 A41 1.90810 0.00010 0.00096 0.00202 0.00299 1.91109 A42 1.95402 0.00016 0.00150 -0.00042 0.00112 1.95514 A43 1.92169 -0.00002 -0.00207 0.00148 -0.00061 1.92108 A44 1.89700 -0.00007 0.00085 0.00001 0.00087 1.89787 A45 1.87721 -0.00008 -0.00140 -0.00098 -0.00239 1.87483 A46 1.92073 0.00007 0.00031 -0.00078 -0.00047 1.92026 A47 1.93404 0.00008 0.00128 0.00111 0.00239 1.93644 A48 1.81273 0.00000 0.00039 -0.00038 -0.00002 1.81271 A49 1.94892 0.00001 0.00049 0.00063 0.00113 1.95005 A50 1.96494 -0.00008 -0.00116 0.00023 -0.00092 1.96402 A51 1.89584 0.00002 0.00183 0.00050 0.00235 1.89819 A52 1.95478 -0.00007 -0.00066 -0.00017 -0.00082 1.95396 A53 1.94363 0.00004 -0.00020 0.00122 0.00101 1.94464 A54 1.80170 -0.00000 -0.00025 -0.00090 -0.00121 1.80049 A55 1.94018 -0.00001 -0.00105 -0.00031 -0.00136 1.93883 A56 1.92303 0.00002 0.00033 -0.00050 -0.00015 1.92288 A57 2.14670 0.00001 0.00004 0.00018 0.00022 2.14692 A58 2.13925 0.00004 0.00020 0.00007 0.00027 2.13952 A59 1.99715 -0.00005 -0.00023 -0.00024 -0.00048 1.99668 A60 2.10142 -0.00000 -0.00017 0.00014 -0.00004 2.10138 A61 2.21863 0.00001 0.00053 -0.00025 0.00028 2.21891 A62 1.96314 -0.00000 -0.00036 0.00011 -0.00025 1.96290 A63 2.15754 0.00001 0.00008 -0.00004 0.00004 2.15758 A64 1.99855 0.00001 0.00011 -0.00004 0.00007 1.99862 A65 2.12707 -0.00002 -0.00019 0.00008 -0.00011 2.12696 A66 2.09524 0.00002 0.00012 -0.00002 0.00010 2.09534 A67 2.06627 0.00001 0.00024 -0.00004 0.00020 2.06647 A68 2.12166 -0.00003 -0.00037 0.00005 -0.00032 2.12135 D1 -3.09627 -0.00051 -0.04539 -0.00362 -0.04902 3.13791 D2 -1.24074 -0.00057 -0.04730 -0.00370 -0.05102 -1.29177 D3 0.98163 -0.00024 -0.04685 -0.00318 -0.05000 0.93163 D4 -1.61761 0.00031 0.00850 -0.00474 0.00374 -1.61387 D5 2.78132 -0.00032 0.00790 -0.00502 0.00288 2.78420 D6 0.47999 -0.00031 0.00826 -0.00318 0.00510 0.48509 D7 0.78777 -0.00014 0.01623 0.00517 0.02139 0.80916 D8 2.68118 0.00019 0.01772 0.00559 0.02332 2.70451 D9 -1.31302 -0.00001 0.01743 0.00317 0.02060 -1.29242 D10 -1.27114 0.00045 0.02650 0.00064 0.02715 -1.24399 D11 -3.13498 0.00048 0.02995 0.00111 0.03106 -3.10392 D12 0.97033 0.00037 0.02922 0.00148 0.03068 1.00101 D13 0.77999 0.00017 0.03369 0.00326 0.03697 0.81696 D14 2.66500 0.00017 0.03217 0.00321 0.03537 2.70037 D15 -1.35273 0.00017 0.03426 0.00422 0.03847 -1.31426 D16 -1.91035 -0.00019 0.00351 0.00406 0.00757 -1.90278 D17 2.48586 0.00059 0.00336 0.00497 0.00833 2.49419 D18 0.18900 0.00038 0.00090 0.00301 0.00391 0.19291 D19 1.69836 -0.00009 0.01494 0.00287 0.01781 1.71616 D20 -0.42911 -0.00015 0.01560 0.00084 0.01644 -0.41267 D21 -2.50117 -0.00017 0.01473 0.00114 0.01587 -2.48530 D22 -2.30317 -0.00010 -0.01087 -0.01342 -0.02427 -2.32745 D23 -0.33938 -0.00011 -0.01100 -0.01477 -0.02578 -0.36516 D24 1.84530 -0.00011 -0.01135 -0.01424 -0.02558 1.81971 D25 -2.68226 0.00006 0.00751 0.01045 0.01793 -2.66432 D26 1.62230 0.00009 0.00710 0.01133 0.01846 1.64076 D27 -0.53995 0.00009 0.00731 0.01119 0.01850 -0.52145 D28 -2.24382 -0.00011 -0.00251 -0.01016 -0.01267 -2.25648 D29 -0.01511 -0.00006 -0.00193 -0.01077 -0.01269 -0.02780 D30 2.02708 -0.00013 -0.00256 -0.01115 -0.01371 2.01336 D31 2.40962 0.00017 0.00331 0.01104 0.01433 2.42395 D32 0.28658 0.00007 0.00216 0.01337 0.01550 0.30208 D33 -1.76430 0.00009 0.00081 0.01300 0.01381 -1.75049 D34 1.15090 -0.00004 0.00126 -0.00072 0.00052 1.15142 D35 -0.99556 -0.00000 0.00143 0.00068 0.00213 -0.99343 D36 -3.06828 -0.00003 0.00113 0.00007 0.00120 -3.06708 D37 -1.88486 -0.00002 0.00032 0.00170 0.00200 -1.88285 D38 2.25187 0.00002 0.00049 0.00311 0.00361 2.25548 D39 0.17915 -0.00001 0.00019 0.00249 0.00268 0.18183 D40 0.08875 -0.00006 -0.00233 0.00048 -0.00185 0.08690 D41 -3.06640 -0.00003 -0.00187 0.00103 -0.00084 -3.06724 D42 3.12347 -0.00008 -0.00141 -0.00195 -0.00336 3.12012 D43 -0.03168 -0.00004 -0.00095 -0.00140 -0.00235 -0.03403 D44 3.07204 0.00000 0.00152 -0.00151 0.00001 3.07205 D45 -0.07680 0.00001 0.00202 -0.00146 0.00056 -0.07623 D46 0.03781 0.00002 0.00056 0.00099 0.00155 0.03936 D47 -3.11103 0.00004 0.00106 0.00104 0.00210 -3.10893 D48 3.13730 0.00006 0.00287 0.00104 0.00391 3.14120 D49 0.00920 0.00002 0.00242 0.00049 0.00290 0.01211 D50 -0.00488 0.00001 -0.00191 0.00032 -0.00160 -0.00648 D51 -3.13298 -0.00003 -0.00236 -0.00024 -0.00260 -3.13557 D52 -3.13404 -0.00006 -0.00215 -0.00092 -0.00308 -3.13711 D53 0.00881 0.00000 -0.00303 0.00081 -0.00222 0.00658 D54 0.00815 -0.00000 0.00266 -0.00019 0.00247 0.01062 D55 -3.13220 0.00005 0.00179 0.00154 0.00333 -3.12887 D56 1.14001 -0.00000 -0.00434 0.00883 0.00451 1.14452 D57 -3.07341 0.00001 -0.00432 0.00578 0.00143 -3.07198 D58 -0.96103 0.00001 -0.00367 0.00654 0.00286 -0.95816 D59 -3.02219 0.00008 -0.00425 0.01116 0.00693 -3.01526 D60 -0.95243 0.00009 -0.00423 0.00811 0.00386 -0.94857 D61 1.15996 0.00009 -0.00357 0.00887 0.00529 1.16525 D62 -0.89695 0.00004 -0.00458 0.01102 0.00647 -0.89048 D63 1.17281 0.00005 -0.00456 0.00797 0.00340 1.17620 D64 -2.99799 0.00005 -0.00390 0.00873 0.00483 -2.99316 D65 1.77917 0.00006 0.00066 0.00228 0.00294 1.78211 D66 -0.25665 0.00002 0.00073 0.00377 0.00451 -0.25214 D67 -2.37854 0.00010 0.00163 0.00339 0.00502 -2.37352 D68 -2.34044 -0.00011 0.00032 0.00003 0.00035 -2.34009 D69 1.90693 -0.00015 0.00039 0.00153 0.00192 1.90885 D70 -0.21496 -0.00006 0.00128 0.00115 0.00243 -0.21253 D71 -0.28998 0.00003 0.00104 0.00172 0.00276 -0.28722 D72 -2.32580 -0.00001 0.00111 0.00321 0.00433 -2.32147 D73 1.83549 0.00007 0.00200 0.00284 0.00484 1.84034 D74 -2.50726 0.00001 -0.00145 -0.00986 -0.01130 -2.51856 D75 -0.42974 -0.00007 -0.00151 -0.01029 -0.01179 -0.44153 D76 1.63153 -0.00005 -0.00176 -0.01153 -0.01329 1.61825 D77 1.67751 0.00013 -0.00109 -0.00656 -0.00765 1.66985 D78 -2.52816 0.00006 -0.00115 -0.00699 -0.00815 -2.53631 D79 -0.46689 0.00007 -0.00140 -0.00823 -0.00964 -0.47652 D80 -0.44910 0.00010 -0.00004 -0.00817 -0.00821 -0.45731 D81 1.62842 0.00003 -0.00010 -0.00860 -0.00870 1.61971 D82 -2.59349 0.00004 -0.00035 -0.00984 -0.01020 -2.60369 D83 0.43721 0.00008 0.00346 0.00560 0.00906 0.44627 D84 -1.59901 0.00009 0.00177 0.00561 0.00737 -1.59164 D85 2.61095 0.00009 0.00297 0.00670 0.00967 2.62063 D86 2.44233 0.00001 0.00218 0.00393 0.00610 2.44843 D87 0.40611 0.00003 0.00049 0.00393 0.00440 0.41051 D88 -1.66712 0.00003 0.00169 0.00503 0.00671 -1.66041 D89 -1.72969 -0.00002 0.00239 0.00457 0.00696 -1.72274 D90 2.51727 -0.00000 0.00070 0.00457 0.00526 2.52253 D91 0.44405 -0.00000 0.00190 0.00567 0.00757 0.45162 D92 3.13802 0.00004 0.00131 0.00061 0.00192 3.13995 D93 -0.00982 0.00002 -0.00045 0.00059 0.00014 -0.00968 D94 -0.00492 -0.00002 0.00225 -0.00126 0.00100 -0.00392 D95 3.13042 -0.00004 0.00050 -0.00128 -0.00079 3.12963 D96 -0.01764 0.00001 -0.00127 0.00046 -0.00081 -0.01846 D97 3.13041 0.00003 0.00054 0.00049 0.00102 3.13143 D98 3.13172 -0.00001 -0.00181 0.00040 -0.00141 3.13031 D99 -0.00342 0.00002 0.00000 0.00043 0.00043 -0.00299 Item Value Threshold Converged? Maximum Force 0.001288 0.002500 YES RMS Force 0.000212 0.001667 YES Maximum Displacement 0.206183 0.010000 NO RMS Displacement 0.035609 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.761827 0.000000 3 O 1.655476 1.645895 0.000000 4 O 1.581421 4.075138 2.564231 0.000000 5 O 1.588991 3.263432 2.557028 2.455913 0.000000 6 O 3.230832 1.588320 2.550962 4.566337 4.133513 7 O 4.078784 1.594906 2.552468 5.105379 4.611556 8 O 6.402196 7.195975 5.957148 5.529444 7.709910 9 O 5.058241 6.128212 5.023712 4.474043 6.580247 10 O 4.218424 5.822353 4.220140 2.915037 5.155973 11 O 1.490568 3.075310 2.550613 2.630106 2.653193 12 O 3.131010 1.488756 2.556938 4.549042 2.879889 13 O 6.053213 8.258723 6.672475 4.570309 6.939237 14 O 9.524569 11.638841 9.998089 7.951946 9.868265 15 N 6.452142 8.175157 6.569952 4.989131 7.240418 16 N 7.628192 9.801473 8.158624 6.052167 8.202568 17 C 2.642940 4.934207 3.444333 1.453784 3.824388 18 C 5.581446 7.013233 5.472195 4.296465 6.568589 19 C 3.510993 5.141502 3.628185 2.450938 4.779568 20 C 5.925234 7.251986 5.833161 4.806492 7.168936 21 C 4.812493 6.343433 4.965972 3.819979 6.176727 22 C 6.563349 8.639530 7.011248 5.022057 7.321226 23 C 8.534955 10.561549 8.921389 6.967926 8.983061 24 C 7.392064 8.950906 7.370191 5.954673 8.012615 25 C 8.354852 10.077128 8.473853 6.855606 8.830596 26 H 2.124405 2.781947 2.589282 3.294043 0.989151 27 H 2.733868 2.121359 2.585448 4.069504 3.767023 28 H 4.609977 2.138088 3.124132 5.630754 4.846436 29 H 6.172400 6.824447 5.712818 5.484019 7.589137 30 H 5.773819 6.927993 5.878353 5.183490 7.299892 31 H 7.939932 10.275208 8.643829 6.374088 8.481867 32 H 2.699782 4.874478 3.616233 2.092260 4.052456 33 H 3.429610 5.917124 4.404097 2.038696 4.328432 34 H 6.071243 7.136821 5.678825 4.918364 7.005870 35 H 3.277564 4.336400 2.945477 2.672910 4.641690 36 H 6.829508 8.298283 6.866949 5.630350 8.051946 37 H 5.117880 6.982992 5.584540 4.019427 6.410816 38 H 7.489801 8.734528 7.227927 6.174557 8.118157 39 H 9.168645 10.761848 9.192051 7.708014 9.556595 6 7 8 9 10 6 O 0.000000 7 O 2.475682 0.000000 8 O 7.192394 7.069888 0.000000 9 O 5.678872 6.451939 2.633407 0.000000 10 O 6.290109 6.169506 3.189181 3.539327 0.000000 11 O 2.782226 4.499918 6.794990 4.929189 5.098678 12 O 2.657659 2.620866 8.465044 7.388532 6.690177 13 O 8.417376 8.883475 4.362039 4.276788 3.011726 14 O 12.230109 12.073779 7.491369 8.531963 6.099690 15 N 8.625127 8.437399 3.592873 4.782627 2.360404 16 N 10.223172 10.315277 5.649795 6.329919 4.195801 17 C 5.058552 5.834821 4.590796 3.282268 2.408130 18 C 7.384850 7.174316 2.386511 3.617001 1.413530 19 C 5.295234 5.641309 3.126525 2.412898 1.429527 20 C 7.293878 7.412520 1.413694 2.468548 2.394646 21 C 6.203434 6.762993 2.428637 1.428109 2.384974 22 C 8.978566 9.125821 4.404902 4.972197 2.978242 23 C 11.129781 10.949317 6.304684 7.399016 4.932238 24 C 9.565442 9.072083 4.409255 6.013174 3.338068 25 C 10.736913 10.269983 5.671914 7.178164 4.488785 26 H 3.794745 4.131879 8.246983 7.130676 5.864868 27 H 0.990301 3.311382 7.089635 5.314572 6.029593 28 H 3.261911 0.972257 7.770690 7.325350 6.712701 29 H 6.629749 6.720315 0.977073 1.967678 3.585310 30 H 6.338169 7.305516 3.144345 0.969594 4.299367 31 H 10.625258 10.909508 6.350013 6.719924 4.867706 32 H 4.665956 5.883388 4.951335 3.060346 3.353302 33 H 6.090751 6.854912 4.977420 3.856732 2.596719 34 H 7.613417 7.062522 2.341818 4.184536 2.061688 35 H 4.475998 4.667224 3.139311 2.432083 2.073308 36 H 8.279822 8.498522 2.076297 3.074853 3.243219 37 H 6.786287 7.579430 3.312795 2.089464 2.922650 38 H 9.415273 8.672029 4.215719 6.130417 3.465728 39 H 11.511294 10.859694 6.420237 8.118033 5.348957 11 12 13 14 15 11 O 0.000000 12 O 3.547854 0.000000 13 O 6.527323 9.030455 0.000000 14 O 10.417052 12.159875 4.569788 0.000000 15 N 7.280513 9.001428 2.306369 4.061367 0.000000 16 N 8.375224 10.438499 2.284158 2.287121 2.333962 17 C 3.087819 5.675067 3.489013 7.451183 4.286238 18 C 6.346538 7.983802 2.798510 5.531174 1.472193 19 C 4.047953 6.141446 3.304636 7.180466 3.457578 20 C 6.350179 8.388175 2.951289 6.416254 2.563817 21 C 5.006759 7.455023 2.927364 7.147754 3.452716 22 C 7.251078 9.385732 1.224438 3.590900 1.398151 23 C 9.428850 11.157234 3.619964 1.218372 2.846163 24 C 8.369135 9.712182 3.548642 3.576636 1.383401 25 C 9.356117 10.733482 4.070258 2.396236 2.408680 26 H 2.968942 2.035723 7.840120 10.752935 8.025907 27 H 1.925651 2.980206 7.881056 11.824257 8.331207 28 H 5.177636 2.638122 9.509508 12.444887 8.934458 29 H 6.373821 8.162479 4.764200 8.286795 4.366115 30 H 5.477446 8.171607 4.434515 8.766261 5.235125 31 H 8.582890 10.860413 2.471128 2.482578 3.240333 32 H 2.568932 5.667043 4.086773 8.320380 5.164180 33 H 3.890771 6.525100 2.759071 6.646139 3.934813 34 H 6.927712 8.141614 3.843820 5.918742 2.052511 35 H 3.791288 5.487038 4.377928 8.108857 4.248176 36 H 7.183876 9.415689 2.750744 6.014484 2.633049 37 H 5.199282 7.987017 2.323181 6.820049 3.581109 38 H 8.524135 9.540081 4.384632 4.508857 2.082110 39 H 10.243546 11.381359 5.151940 2.705128 3.389687 16 17 18 19 20 16 N 0.000000 17 C 5.336519 0.000000 18 C 3.696253 3.555407 0.000000 19 C 5.074370 1.517092 2.350732 0.000000 20 C 4.407747 3.714539 1.545544 2.419637 0.000000 21 C 4.939718 2.534064 2.436362 1.539125 1.549191 22 C 1.378457 4.168004 2.476801 3.752024 3.103565 23 C 1.414867 6.425542 4.315671 6.037073 5.242874 24 C 2.675135 5.472496 2.470185 4.622196 3.681413 25 C 2.385863 6.415534 3.734538 5.761025 4.854793 26 H 9.109642 4.632795 7.263928 5.458628 7.840455 27 H 9.766076 4.476399 7.162987 4.932523 7.023329 28 H 10.800100 6.505722 7.732393 6.338206 8.110891 29 H 6.327687 4.498302 3.088754 3.117107 1.922262 30 H 6.546507 3.884584 4.233897 3.212752 2.906542 31 H 1.014367 5.612641 4.495359 5.569520 5.032906 32 H 6.135272 1.094108 4.360815 2.154343 4.174629 33 H 4.540799 1.090936 3.582036 2.150462 3.856022 34 H 4.385349 4.377108 1.093938 3.056400 2.144668 35 H 6.071699 2.156888 2.940813 1.098535 2.924082 36 H 4.053854 4.434642 2.201726 3.335973 1.097026 37 H 4.544489 2.592577 2.973760 2.183001 2.180377 38 H 3.756970 5.804723 2.581646 4.777687 3.824902 39 H 3.376997 7.373422 4.595185 6.680069 5.751455 21 22 23 24 25 21 C 0.000000 22 C 3.573145 0.000000 23 C 6.017084 2.518316 0.000000 24 C 4.748731 2.417411 2.429921 0.000000 25 C 5.856686 2.845889 1.455035 1.349367 0.000000 26 H 6.862369 8.200296 9.849899 8.753545 9.614486 27 H 5.792347 8.538732 10.754416 9.359075 10.484504 28 H 7.542034 9.669671 11.346551 9.459251 10.616152 29 H 2.305209 5.022345 7.104137 5.298192 6.558942 30 H 1.963222 5.245734 7.684618 6.503061 7.589990 31 H 5.360386 2.028870 2.072723 3.689412 3.306392 32 H 2.736261 4.950411 7.314563 6.420000 7.373308 33 H 2.837385 3.507302 5.702532 5.135177 5.901539 34 H 3.245252 3.337836 4.711148 2.459587 3.808782 35 H 2.159186 4.748778 6.939040 5.274730 6.501112 36 H 2.214915 2.895535 4.914610 3.709181 4.694705 37 H 1.090402 3.266982 5.778839 4.956368 5.885880 38 H 5.003334 3.358446 3.432300 1.084597 2.131298 39 H 6.832721 3.927560 2.187344 2.125600 1.081728 26 27 28 29 30 26 H 0.000000 27 H 3.598195 0.000000 28 H 4.248300 4.088081 0.000000 29 H 8.077930 6.519221 7.497238 0.000000 30 H 7.877002 5.903302 8.202565 2.472350 0.000000 31 H 9.426826 10.088633 11.419622 6.944407 6.832637 32 H 4.780227 3.952523 6.642992 4.651630 3.516563 33 H 5.237949 5.459678 7.477560 5.021207 4.302972 34 H 7.605461 7.530300 7.550749 3.174247 4.866030 35 H 5.151170 4.266713 5.404628 2.951770 3.371630 36 H 8.775794 7.951960 9.205304 2.586214 3.193226 37 H 7.184138 6.242219 8.359033 3.235183 2.192033 38 H 8.768731 9.320799 9.009567 5.141123 6.710179 39 H 10.299117 11.316585 11.135814 7.346553 8.558785 31 32 33 34 35 31 H 0.000000 32 H 6.312286 0.000000 33 H 4.694561 1.792755 0.000000 34 H 5.283727 5.185762 4.538232 0.000000 35 H 6.624372 2.537586 3.057562 3.322693 0.000000 36 H 4.598812 4.836739 4.362076 2.809163 3.962767 37 H 4.775503 2.684098 2.529384 3.949791 3.025463 38 H 4.770739 6.755326 5.655279 2.096624 5.223118 39 H 4.220145 8.359502 6.897790 4.469145 7.341884 36 37 38 39 36 H 0.000000 37 H 2.389504 0.000000 38 H 4.027855 5.422678 0.000000 39 H 5.609991 6.926456 2.487879 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.684745 -1.131892 -0.746416 2 15 0 -4.689099 -0.081368 0.836826 3 8 0 -3.072007 -0.318414 0.642426 4 8 0 -1.107006 -1.237554 -0.724774 5 8 0 -3.108167 -2.633157 -0.443415 6 8 0 -5.055574 1.008216 -0.259195 7 8 0 -4.793938 0.756697 2.189741 8 8 0 1.680436 3.266839 0.861212 9 8 0 0.157795 3.018827 -1.273006 10 8 0 1.121881 0.142407 0.550064 11 8 0 -3.316977 -0.421647 -1.894296 12 8 0 -5.382844 -1.398492 0.819601 13 8 0 3.189953 0.024660 -1.636189 14 8 0 6.732031 -2.222556 0.176726 15 7 0 3.480166 0.164572 0.647566 16 7 0 4.942965 -1.081748 -0.676927 17 6 0 -0.279517 -0.232670 -1.372042 18 6 0 2.248030 0.948997 0.831611 19 6 0 0.233734 0.783041 -0.368811 20 6 0 2.128490 2.243179 -0.004755 21 6 0 1.030988 1.911668 -1.046668 22 6 0 3.822159 -0.280497 -0.632973 23 6 0 5.765564 -1.512219 0.390722 24 6 0 4.213651 -0.230423 1.752001 25 6 0 5.309239 -1.014803 1.679703 26 1 0 -4.010892 -2.633249 -0.039055 27 1 0 -4.641366 0.740948 -1.118087 28 1 0 -5.165321 0.207714 2.901060 29 1 0 0.960183 3.720083 0.381131 30 1 0 0.486761 3.517088 -2.036963 31 1 0 5.204207 -1.406447 -1.601732 32 1 0 -0.856428 0.269284 -2.154530 33 1 0 0.556414 -0.779370 -1.810766 34 1 0 2.245591 1.238664 1.886498 35 1 0 -0.606754 1.226466 0.182307 36 1 0 3.083296 2.514543 -0.471844 37 1 0 1.486217 1.567129 -1.975665 38 1 0 3.841758 0.147979 2.697971 39 1 0 5.863394 -1.295935 2.565148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3788149 0.0842840 0.0790967 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.3685878912 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45965832 A.U. after 11 cycles Convg = 0.7401D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001579767 RMS 0.000269153 Step number 64 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.94D-01 RLast= 1.51D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00181 0.00314 0.00354 0.00491 0.00511 Eigenvalues --- 0.00552 0.00675 0.01098 0.01161 0.01478 Eigenvalues --- 0.01552 0.01778 0.02502 0.02603 0.02644 Eigenvalues --- 0.02684 0.02808 0.02840 0.02977 0.03472 Eigenvalues --- 0.03641 0.03996 0.04247 0.04642 0.05247 Eigenvalues --- 0.05391 0.05519 0.05730 0.05931 0.06015 Eigenvalues --- 0.06416 0.06681 0.07603 0.07793 0.08243 Eigenvalues --- 0.08630 0.10618 0.11929 0.14008 0.14395 Eigenvalues --- 0.14693 0.14892 0.15374 0.15689 0.15964 Eigenvalues --- 0.15997 0.16011 0.16093 0.16280 0.16414 Eigenvalues --- 0.16755 0.16785 0.17263 0.18050 0.18376 Eigenvalues --- 0.19871 0.19996 0.21036 0.21532 0.22426 Eigenvalues --- 0.22765 0.23199 0.23671 0.23888 0.24623 Eigenvalues --- 0.24938 0.25189 0.25486 0.27047 0.28084 Eigenvalues --- 0.28651 0.30847 0.31297 0.33653 0.33840 Eigenvalues --- 0.34225 0.34317 0.34419 0.34799 0.36176 Eigenvalues --- 0.37527 0.38832 0.41541 0.43372 0.45841 Eigenvalues --- 0.47721 0.48540 0.49122 0.50846 0.51211 Eigenvalues --- 0.51867 0.52282 0.53744 0.55586 0.57654 Eigenvalues --- 0.60705 0.61039 0.63225 0.64768 0.72774 Eigenvalues --- 0.77420 0.78179 0.82684 0.90363 0.93515 Eigenvalues --- 0.94736 0.95278 0.98663 1.00500 1.02265 Eigenvalues --- 1.314511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79310 0.37135 -0.61091 0.17106 0.04092 DIIS coeff's: -0.02165 0.06549 -0.05190 -0.10766 0.15761 DIIS coeff's: -0.38697 0.43322 -0.08011 0.06718 -0.04092 DIIS coeff's: 0.05796 0.00504 0.00437 0.13283 Cosine: 0.754 > 0.500 Length: 6.074 GDIIS step was calculated using 19 of the last 44 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.06230175 RMS(Int)= 0.00232122 Iteration 2 RMS(Cart)= 0.00263975 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00001400 RMS(Int)= 0.00001556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001556 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12840 -0.00001 0.00451 -0.00020 0.00431 3.13271 R2 2.98845 -0.00061 0.00374 -0.00030 0.00344 2.99189 R3 3.00276 0.00037 0.00026 0.00014 0.00040 3.00316 R4 2.81677 0.00008 -0.00402 -0.00001 -0.00403 2.81273 R5 3.11029 0.00092 -0.00620 0.00012 -0.00608 3.10421 R6 3.00149 -0.00028 0.00172 0.00003 0.00176 3.00325 R7 3.01393 0.00024 0.00156 -0.00013 0.00143 3.01537 R8 2.81334 -0.00052 -0.00118 -0.00021 -0.00139 2.81195 R9 2.74725 -0.00005 -0.00147 -0.00034 -0.00181 2.74544 R10 1.86922 -0.00118 0.00077 -0.00031 0.00046 1.86968 R11 1.87140 0.00033 -0.00539 -0.00013 -0.00553 1.86587 R12 1.83730 -0.00017 0.00009 -0.00008 0.00001 1.83731 R13 2.67150 0.00019 0.00030 -0.00001 0.00030 2.67179 R14 1.84640 0.00014 0.00005 -0.00002 0.00003 1.84643 R15 2.69873 -0.00014 0.00007 -0.00014 -0.00006 2.69867 R16 1.83227 0.00000 -0.00005 -0.00001 -0.00006 1.83220 R17 2.67119 0.00008 0.00021 0.00032 0.00054 2.67172 R18 2.70141 0.00013 0.00017 -0.00000 0.00016 2.70158 R19 2.31385 -0.00009 -0.00017 -0.00013 -0.00030 2.31355 R20 2.30239 -0.00003 0.00004 0.00002 0.00006 2.30245 R21 2.78204 -0.00018 -0.00051 -0.00031 -0.00082 2.78123 R22 2.64212 0.00021 0.00026 0.00020 0.00046 2.64258 R23 2.61425 -0.00008 -0.00011 0.00000 -0.00011 2.61414 R24 2.60491 -0.00005 0.00017 -0.00002 0.00015 2.60506 R25 2.67371 -0.00004 -0.00016 -0.00008 -0.00024 2.67347 R26 1.91688 -0.00007 -0.00001 -0.00005 -0.00007 1.91681 R27 2.86689 0.00003 0.00014 -0.00010 0.00005 2.86693 R28 2.06756 -0.00001 0.00003 -0.00008 -0.00005 2.06751 R29 2.06157 0.00004 0.00037 -0.00005 0.00032 2.06189 R30 2.92066 -0.00002 0.00000 -0.00003 -0.00002 2.92064 R31 2.06724 -0.00001 0.00009 0.00002 0.00011 2.06735 R32 2.90853 -0.00006 -0.00025 -0.00008 -0.00034 2.90818 R33 2.07593 -0.00002 0.00010 0.00008 0.00018 2.07611 R34 2.92755 0.00001 -0.00010 -0.00007 -0.00016 2.92739 R35 2.07308 0.00006 -0.00000 0.00006 0.00006 2.07314 R36 2.06056 0.00000 0.00004 0.00005 0.00009 2.06065 R37 2.74962 -0.00004 0.00005 -0.00008 -0.00003 2.74959 R38 2.54993 -0.00001 -0.00003 0.00004 0.00001 2.54995 R39 2.04959 -0.00007 -0.00001 -0.00006 -0.00006 2.04953 R40 2.04417 -0.00008 -0.00001 -0.00006 -0.00007 2.04409 A1 1.82837 -0.00001 -0.00790 -0.00006 -0.00793 1.82043 A2 1.81517 -0.00090 -0.00321 0.00068 -0.00251 1.81266 A3 1.88883 0.00130 0.00721 -0.00019 0.00704 1.89586 A4 1.77227 0.00059 0.00182 -0.00019 0.00169 1.77396 A5 2.05504 -0.00062 -0.00249 -0.00015 -0.00265 2.05240 A6 2.07603 -0.00043 0.00262 0.00002 0.00265 2.07868 A7 1.81727 0.00063 0.00154 -0.00000 0.00151 1.81879 A8 1.81363 -0.00027 -0.00183 -0.00007 -0.00188 1.81175 A9 1.90609 -0.00033 0.00835 -0.00008 0.00822 1.91431 A10 1.78208 -0.00028 0.00310 0.00011 0.00324 1.78532 A11 2.08450 0.00020 -0.01022 -0.00001 -0.01022 2.07429 A12 2.03093 0.00006 -0.00029 0.00005 -0.00019 2.03074 A13 1.98198 0.00158 0.02286 -0.00072 0.02214 2.00411 A14 2.11250 0.00006 -0.00001 0.00044 0.00043 2.11293 A15 1.89782 0.00015 0.00744 0.00202 0.00946 1.90729 A16 1.89319 -0.00001 0.01349 -0.00000 0.01348 1.90667 A17 1.92732 -0.00013 0.00328 -0.00032 0.00295 1.93027 A18 1.84268 0.00003 -0.00014 -0.00100 -0.00114 1.84154 A19 1.89212 0.00007 0.00016 0.00004 0.00020 1.89232 A20 1.94688 -0.00007 -0.00043 -0.00032 -0.00081 1.94608 A21 2.08154 0.00000 -0.00028 -0.00002 -0.00030 2.08124 A22 2.08987 0.00002 0.00012 0.00008 0.00020 2.09007 A23 2.10669 -0.00002 0.00015 -0.00015 0.00001 2.10670 A24 2.24659 -0.00002 0.00000 0.00004 0.00005 2.24663 A25 2.00925 0.00002 -0.00004 -0.00002 -0.00006 2.00919 A26 2.02733 0.00000 0.00004 -0.00003 0.00002 2.02735 A27 1.94005 0.00038 0.00133 0.00012 0.00145 1.94150 A28 1.91283 -0.00024 -0.00037 -0.00009 -0.00045 1.91238 A29 1.84295 -0.00001 0.00152 -0.00048 0.00104 1.84399 A30 1.92215 -0.00004 -0.00116 0.00041 -0.00075 1.92141 A31 1.92007 -0.00013 -0.00124 -0.00013 -0.00136 1.91871 A32 1.92445 0.00004 0.00001 0.00013 0.00014 1.92459 A33 1.91542 -0.00005 -0.00069 -0.00033 -0.00101 1.91441 A34 1.88432 -0.00000 0.00006 -0.00005 -0.00001 1.88431 A35 1.91919 0.00001 0.00053 -0.00000 0.00053 1.91972 A36 2.03002 0.00004 0.00008 0.00030 0.00038 2.03040 A37 1.83745 0.00002 0.00023 0.00029 0.00051 1.83796 A38 1.87541 -0.00002 -0.00014 -0.00020 -0.00034 1.87508 A39 1.91263 0.00003 0.00043 -0.00008 0.00036 1.91299 A40 1.86491 0.00002 -0.00056 -0.00051 -0.00110 1.86381 A41 1.91109 0.00001 0.00009 0.00063 0.00073 1.91182 A42 1.95514 -0.00005 -0.00004 0.00026 0.00024 1.95538 A43 1.92108 0.00003 0.00042 -0.00006 0.00035 1.92143 A44 1.89787 -0.00003 -0.00038 -0.00023 -0.00061 1.89726 A45 1.87483 -0.00004 -0.00026 -0.00026 -0.00052 1.87430 A46 1.92026 -0.00003 -0.00000 -0.00045 -0.00045 1.91981 A47 1.93644 0.00004 0.00026 0.00033 0.00059 1.93702 A48 1.81271 0.00004 -0.00005 -0.00018 -0.00024 1.81247 A49 1.95005 -0.00000 0.00020 0.00020 0.00041 1.95046 A50 1.96402 -0.00001 -0.00017 0.00029 0.00012 1.96414 A51 1.89819 -0.00001 0.00055 0.00005 0.00062 1.89881 A52 1.95396 -0.00004 -0.00027 -0.00037 -0.00063 1.95333 A53 1.94464 0.00000 0.00003 0.00021 0.00023 1.94488 A54 1.80049 -0.00001 -0.00015 -0.00023 -0.00041 1.80007 A55 1.93883 0.00004 -0.00008 0.00012 0.00005 1.93888 A56 1.92288 0.00002 -0.00009 0.00018 0.00010 1.92298 A57 2.14692 0.00004 0.00014 -0.00004 0.00010 2.14702 A58 2.13952 -0.00002 0.00004 0.00002 0.00006 2.13958 A59 1.99668 -0.00001 -0.00019 0.00002 -0.00017 1.99651 A60 2.10138 -0.00002 0.00008 -0.00000 0.00007 2.10145 A61 2.21891 -0.00003 -0.00019 -0.00000 -0.00020 2.21871 A62 1.96290 0.00005 0.00012 0.00000 0.00012 1.96302 A63 2.15758 0.00001 -0.00004 0.00008 0.00004 2.15762 A64 1.99862 -0.00001 -0.00001 -0.00003 -0.00004 1.99858 A65 2.12696 -0.00000 0.00005 -0.00004 0.00001 2.12697 A66 2.09534 -0.00000 -0.00004 -0.00000 -0.00004 2.09530 A67 2.06647 0.00001 0.00002 -0.00001 0.00001 2.06648 A68 2.12135 -0.00001 0.00002 0.00002 0.00003 2.12138 D1 3.13791 0.00048 0.06808 0.00044 0.06860 -3.07668 D2 -1.29177 0.00080 0.06653 0.00044 0.06693 -1.22484 D3 0.93163 0.00047 0.07186 0.00077 0.07258 1.00421 D4 -1.61387 -0.00087 -0.04291 -0.00020 -0.04309 -1.65695 D5 2.78420 -0.00010 -0.03775 -0.00085 -0.03858 2.74562 D6 0.48509 0.00042 -0.04107 -0.00059 -0.04169 0.44339 D7 0.80916 0.00027 -0.03799 0.00107 -0.03692 0.77224 D8 2.70451 0.00019 -0.04678 0.00114 -0.04562 2.65888 D9 -1.29242 -0.00044 -0.04646 0.00077 -0.04571 -1.33813 D10 -1.24399 -0.00088 -0.03309 -0.00142 -0.03449 -1.27848 D11 -3.10392 -0.00069 -0.03634 -0.00152 -0.03787 3.14140 D12 1.00101 -0.00043 -0.03950 -0.00149 -0.04101 0.95999 D13 0.81696 -0.00005 -0.16616 0.00143 -0.16466 0.65230 D14 2.70037 -0.00024 -0.16654 0.00138 -0.16513 2.53524 D15 -1.31426 -0.00026 -0.17153 0.00154 -0.17008 -1.48435 D16 -1.90278 0.00061 0.05334 -0.00048 0.05288 -1.84990 D17 2.49419 0.00011 0.05125 -0.00049 0.05076 2.54495 D18 0.19291 0.00004 0.06236 -0.00060 0.06175 0.25465 D19 1.71616 -0.00024 0.01148 -0.00179 0.00969 1.72585 D20 -0.41267 -0.00028 0.01231 -0.00233 0.00997 -0.40270 D21 -2.48530 -0.00019 0.01163 -0.00217 0.00946 -2.47584 D22 -2.32745 -0.00005 -0.00464 -0.00468 -0.00931 -2.33676 D23 -0.36516 -0.00004 -0.00485 -0.00524 -0.01009 -0.37525 D24 1.81971 -0.00004 -0.00488 -0.00496 -0.00984 1.80987 D25 -2.66432 0.00001 0.00492 0.00421 0.00912 -2.65521 D26 1.64076 0.00006 0.00493 0.00466 0.00960 1.65035 D27 -0.52145 0.00006 0.00522 0.00454 0.00976 -0.51169 D28 -2.25648 -0.00007 -0.00467 -0.00303 -0.00770 -2.26418 D29 -0.02780 -0.00005 -0.00501 -0.00292 -0.00792 -0.03572 D30 2.01336 -0.00007 -0.00485 -0.00319 -0.00804 2.00532 D31 2.42395 0.00003 0.00520 0.00375 0.00895 2.43290 D32 0.30208 0.00006 0.00534 0.00379 0.00912 0.31120 D33 -1.75049 0.00008 0.00605 0.00402 0.01006 -1.74043 D34 1.15142 -0.00003 -0.00019 0.00001 -0.00018 1.15123 D35 -0.99343 -0.00001 0.00024 0.00013 0.00038 -0.99305 D36 -3.06708 -0.00003 0.00021 0.00000 0.00021 -3.06687 D37 -1.88285 -0.00001 -0.00010 0.00094 0.00084 -1.88201 D38 2.25548 0.00000 0.00034 0.00106 0.00140 2.25688 D39 0.18183 -0.00001 0.00030 0.00093 0.00124 0.18307 D40 0.08690 0.00000 0.00145 0.00042 0.00188 0.08878 D41 -3.06724 -0.00003 0.00136 0.00030 0.00166 -3.06559 D42 3.12012 -0.00001 0.00136 -0.00050 0.00086 3.12097 D43 -0.03403 -0.00004 0.00126 -0.00063 0.00064 -0.03340 D44 3.07205 0.00001 -0.00043 -0.00064 -0.00106 3.07099 D45 -0.07623 0.00000 -0.00070 -0.00047 -0.00117 -0.07740 D46 0.03936 0.00002 -0.00031 0.00030 -0.00001 0.03935 D47 -3.10893 0.00001 -0.00058 0.00047 -0.00011 -3.10904 D48 3.14120 0.00001 -0.00211 0.00056 -0.00155 3.13966 D49 0.01211 0.00004 -0.00202 0.00069 -0.00133 0.01078 D50 -0.00648 -0.00001 0.00022 0.00002 0.00024 -0.00623 D51 -3.13557 0.00003 0.00032 0.00015 0.00047 -3.13511 D52 -3.13711 -0.00003 0.00187 -0.00059 0.00129 -3.13583 D53 0.00658 -0.00002 0.00156 -0.00034 0.00122 0.00780 D54 0.01062 -0.00001 -0.00048 -0.00004 -0.00052 0.01010 D55 -3.12887 0.00000 -0.00079 0.00020 -0.00059 -3.12946 D56 1.14452 0.00012 0.00265 0.00190 0.00456 1.14908 D57 -3.07198 0.00013 0.00221 0.00137 0.00358 -3.06841 D58 -0.95816 0.00008 0.00199 0.00121 0.00321 -0.95495 D59 -3.01526 0.00004 0.00229 0.00215 0.00445 -3.01081 D60 -0.94857 0.00005 0.00186 0.00162 0.00347 -0.94510 D61 1.16525 -0.00000 0.00164 0.00146 0.00310 1.16835 D62 -0.89048 -0.00002 0.00075 0.00249 0.00325 -0.88723 D63 1.17620 -0.00001 0.00032 0.00196 0.00227 1.17847 D64 -2.99316 -0.00006 0.00010 0.00180 0.00190 -2.99126 D65 1.78211 -0.00001 0.00245 0.00013 0.00258 1.78469 D66 -0.25214 0.00003 0.00260 0.00084 0.00343 -0.24870 D67 -2.37352 0.00002 0.00272 0.00049 0.00321 -2.37030 D68 -2.34009 -0.00004 0.00163 -0.00013 0.00150 -2.33859 D69 1.90885 -0.00001 0.00178 0.00057 0.00235 1.91120 D70 -0.21253 -0.00002 0.00190 0.00023 0.00213 -0.21040 D71 -0.28722 -0.00001 0.00187 0.00027 0.00214 -0.28508 D72 -2.32147 0.00002 0.00202 0.00098 0.00300 -2.31847 D73 1.84034 0.00001 0.00214 0.00063 0.00278 1.84311 D74 -2.51856 0.00001 -0.00329 -0.00255 -0.00584 -2.52440 D75 -0.44153 -0.00004 -0.00342 -0.00307 -0.00650 -0.44803 D76 1.61825 -0.00001 -0.00365 -0.00293 -0.00659 1.61166 D77 1.66985 -0.00000 -0.00344 -0.00228 -0.00572 1.66413 D78 -2.53631 -0.00006 -0.00357 -0.00280 -0.00637 -2.54268 D79 -0.47652 -0.00003 -0.00380 -0.00266 -0.00646 -0.48299 D80 -0.45731 0.00002 -0.00369 -0.00221 -0.00590 -0.46321 D81 1.61971 -0.00004 -0.00382 -0.00273 -0.00655 1.61316 D82 -2.60369 -0.00001 -0.00405 -0.00259 -0.00664 -2.61033 D83 0.44627 0.00002 0.00132 0.00169 0.00301 0.44929 D84 -1.59164 0.00006 0.00088 0.00194 0.00282 -1.58883 D85 2.62063 0.00001 0.00110 0.00184 0.00294 2.62356 D86 2.44843 -0.00002 0.00099 0.00111 0.00209 2.45052 D87 0.41051 0.00002 0.00055 0.00135 0.00189 0.41240 D88 -1.66041 -0.00003 0.00076 0.00125 0.00201 -1.65840 D89 -1.72274 -0.00000 0.00110 0.00140 0.00250 -1.72023 D90 2.52253 0.00003 0.00067 0.00165 0.00231 2.52484 D91 0.45162 -0.00001 0.00088 0.00154 0.00242 0.45404 D92 3.13995 0.00000 -0.00070 0.00019 -0.00051 3.13944 D93 -0.00968 0.00001 -0.00045 0.00002 -0.00044 -0.01012 D94 -0.00392 -0.00002 -0.00036 -0.00007 -0.00043 -0.00436 D95 3.12963 -0.00001 -0.00012 -0.00025 -0.00037 3.12927 D96 -0.01846 0.00001 -0.00016 0.00008 -0.00009 -0.01854 D97 3.13143 0.00001 -0.00042 0.00026 -0.00016 3.13127 D98 3.13031 0.00002 0.00013 -0.00010 0.00002 3.13033 D99 -0.00299 0.00001 -0.00012 0.00008 -0.00005 -0.00304 Item Value Threshold Converged? Maximum Force 0.001580 0.002500 YES RMS Force 0.000269 0.001667 YES Maximum Displacement 0.378429 0.010000 NO RMS Displacement 0.062734 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.780893 0.000000 3 O 1.657757 1.642675 0.000000 4 O 1.583240 4.079366 2.559620 0.000000 5 O 1.589205 3.238197 2.556506 2.459178 0.000000 6 O 3.278383 1.589250 2.550623 4.627852 4.127417 7 O 4.089420 1.595664 2.548629 5.091402 4.581113 8 O 6.405011 7.256474 5.990557 5.526791 7.730040 9 O 5.058743 6.235848 5.072367 4.470596 6.582682 10 O 4.230787 5.844045 4.241151 2.919023 5.183501 11 O 1.488435 3.150116 2.557280 2.627772 2.653631 12 O 3.142262 1.488021 2.561075 4.535756 2.840837 13 O 6.072627 8.309013 6.703288 4.588694 6.954797 14 O 9.544575 11.633141 10.006597 7.969512 9.896049 15 N 6.467498 8.190855 6.587864 5.000418 7.269571 16 N 7.647470 9.818119 8.175549 6.069655 8.225101 17 C 2.644041 4.980417 3.463238 1.452826 3.819293 18 C 5.592390 7.039395 5.494379 4.301462 6.596168 19 C 3.518504 5.195854 3.659998 2.451393 4.794149 20 C 5.931883 7.310930 5.866535 4.808447 7.186273 21 C 4.816551 6.421835 5.004816 3.819738 6.182837 22 C 6.581643 8.668129 7.033577 5.038288 7.343442 23 C 8.553756 10.559610 8.931449 6.984011 9.011551 24 C 7.406701 8.944375 7.379217 5.964516 8.047382 25 C 8.371318 10.063854 8.480029 6.868009 8.864902 26 H 2.131379 2.740507 2.580465 3.292251 0.989395 27 H 2.776665 2.129558 2.533384 4.105179 3.812412 28 H 4.593449 2.140783 3.098454 5.565807 4.788084 29 H 6.178676 6.911065 5.759207 5.484602 7.610246 30 H 5.767629 7.040713 5.924012 5.175596 7.290568 31 H 7.960692 10.299625 8.663278 6.393889 8.499913 32 H 2.697992 4.951731 3.645115 2.091083 4.037022 33 H 3.429150 5.950887 4.415345 2.038776 4.315909 34 H 6.079192 7.147430 5.694361 4.919483 7.038329 35 H 3.288074 4.401763 2.987189 2.672909 4.665867 36 H 6.836767 8.360878 6.900780 5.634383 8.066515 37 H 5.121485 7.063118 5.621053 4.020494 6.407995 38 H 7.501846 8.718425 7.233294 6.180661 8.156575 39 H 9.184404 10.735903 9.193443 7.719233 9.593956 6 7 8 9 10 6 O 0.000000 7 O 2.480232 0.000000 8 O 7.281119 7.149505 0.000000 9 O 5.837792 6.596801 2.632876 0.000000 10 O 6.360808 6.173776 3.190496 3.540688 0.000000 11 O 2.894923 4.567811 6.759101 4.892492 5.086342 12 O 2.649891 2.620751 8.512993 7.466648 6.697593 13 O 8.549770 8.921108 4.360999 4.278202 3.011225 14 O 12.306167 12.025393 7.490871 8.533159 6.097353 15 N 8.701848 8.428588 3.591914 4.783083 2.359437 16 N 10.321531 10.302104 5.649469 6.331348 4.193537 17 C 5.173714 5.875063 4.588741 3.279543 2.408526 18 C 7.459028 7.186923 2.386170 3.617124 1.413814 19 C 5.400932 5.695655 3.123888 2.413252 1.429613 20 C 7.402163 7.479456 1.413851 2.467930 2.394852 21 C 6.341568 6.856567 2.428308 1.428075 2.383927 22 C 9.083203 9.132485 4.404147 4.973261 2.976749 23 C 11.204560 10.908380 6.304152 7.399993 4.929918 24 C 9.614818 9.029673 4.408557 6.013425 3.336814 25 C 10.787667 10.214563 5.671402 7.178738 4.486945 26 H 3.764150 4.085848 8.265290 7.144781 5.881717 27 H 0.987375 3.281849 7.021283 5.308478 6.009885 28 H 3.279929 0.972260 7.809189 7.434027 6.654552 29 H 6.741052 6.841126 0.977088 1.967658 3.591417 30 H 6.510789 7.461552 3.151360 0.969561 4.299549 31 H 10.739110 10.906057 6.349619 6.721632 4.865540 32 H 4.818929 5.965691 4.946124 3.054279 3.353013 33 H 6.204884 6.877778 4.977997 3.854189 2.594669 34 H 7.657772 7.055590 2.340509 4.183317 2.062352 35 H 4.570409 4.740549 3.131111 2.433561 2.073976 36 H 8.400259 8.569239 2.076865 3.073268 3.242730 37 H 6.941975 7.671604 3.313267 2.089631 2.918508 38 H 9.442660 8.617846 4.214983 6.130200 3.465148 39 H 11.545350 10.785148 6.419790 8.118450 5.347182 11 12 13 14 15 11 O 0.000000 12 O 3.619752 0.000000 13 O 6.532436 9.048011 0.000000 14 O 10.428479 12.126724 4.569721 0.000000 15 N 7.273954 8.998557 2.306513 4.061368 0.000000 16 N 8.383340 10.425821 2.284131 2.287083 2.334108 17 C 3.075265 5.692682 3.505646 7.464258 4.294830 18 C 6.329354 7.995675 2.798256 5.530686 1.471762 19 C 4.027770 6.174422 3.311610 7.183712 3.459503 20 C 6.324131 8.426497 2.950187 6.416659 2.563749 21 C 4.980366 7.505006 2.929735 7.149620 3.453602 22 C 7.253583 9.386769 1.224279 3.590955 1.398393 23 C 9.435715 11.130357 3.619802 1.218404 2.846122 24 C 8.362405 9.692439 3.548677 3.576570 1.383345 25 C 9.355648 10.703285 4.070227 2.396132 2.408660 26 H 2.995294 1.983961 7.853296 10.762944 8.041686 27 H 2.047636 3.047737 7.936380 11.852487 8.321123 28 H 5.235903 2.647301 9.476489 12.305088 8.852611 29 H 6.338271 8.233672 4.763114 8.286064 4.366321 30 H 5.435075 8.250347 4.433715 8.768509 5.237427 31 H 8.596664 10.850781 2.471112 2.482544 3.240469 32 H 2.552326 5.710308 4.101935 8.333221 5.170732 33 H 3.884758 6.525368 2.778771 6.662400 3.946062 34 H 6.904590 8.147106 3.843745 5.919027 2.052571 35 H 3.768125 5.538193 4.383448 8.108785 4.245998 36 H 7.160263 9.453813 2.747444 6.015656 2.633481 37 H 5.179764 8.032269 2.324621 6.821987 3.581518 38 H 8.511401 9.518392 4.384674 4.508745 2.082005 39 H 10.242296 11.341766 5.151873 2.704931 3.389631 16 17 18 19 20 16 N 0.000000 17 C 5.350363 0.000000 18 C 3.695818 3.558611 0.000000 19 C 5.078544 1.517116 2.350391 0.000000 20 C 4.408035 3.716248 1.545535 2.419033 0.000000 21 C 4.941828 2.534137 2.436061 1.538945 1.549108 22 C 1.378537 4.181369 2.476415 3.756548 3.103248 23 C 1.414739 6.437555 4.315142 6.039874 5.243228 24 C 2.675174 5.479365 2.469900 4.622582 3.681874 25 C 2.385843 6.424384 3.734181 5.762179 4.855386 26 H 9.120321 4.632436 7.281140 5.472594 7.855994 27 H 9.803543 4.526349 7.130071 4.928062 6.996619 28 H 10.704195 6.493159 7.682486 6.340578 8.124875 29 H 6.327192 4.498601 3.090974 3.119150 1.921618 30 H 6.548080 3.877607 4.236310 3.211269 2.910381 31 H 1.014333 5.628527 4.494927 5.574803 5.032975 32 H 6.148399 1.094079 4.361828 2.153803 4.173548 33 H 4.557898 1.091106 3.586686 2.149625 3.859605 34 H 4.385572 4.376842 1.093996 3.053210 2.144449 35 H 6.073228 2.157236 2.936423 1.098631 2.919622 36 H 4.054306 4.438375 2.202036 3.336122 1.097057 37 H 4.546395 2.594423 2.972516 2.182912 2.180410 38 H 3.756975 5.808454 2.581554 4.776383 3.825441 39 H 3.376910 7.381162 4.594877 6.680479 5.752178 21 22 23 24 25 21 C 0.000000 22 C 3.574942 0.000000 23 C 6.018685 2.518302 0.000000 24 C 4.749321 2.417578 2.429883 0.000000 25 C 5.857731 2.846016 1.455019 1.349374 0.000000 26 H 6.873719 8.213404 9.861178 8.769256 9.628176 27 H 5.798204 8.568395 10.772155 9.329671 10.469656 28 H 7.585998 9.600552 11.218270 9.338948 10.475920 29 H 2.305828 5.021800 7.103631 5.298728 6.559085 30 H 1.963305 5.246683 7.686895 6.506255 7.593160 31 H 5.362841 2.028880 2.072592 3.689422 3.306336 32 H 2.734244 4.962167 7.325857 6.425178 7.380943 33 H 2.837560 3.523769 5.717823 5.145109 5.913685 34 H 3.243801 3.337961 4.711410 2.460025 3.809234 35 H 2.158649 4.750635 6.938302 5.270175 6.497657 36 H 2.214953 2.894651 4.915800 3.711023 4.696702 37 H 1.090447 3.268174 5.780399 4.956800 5.886903 38 H 5.003274 3.358587 3.432239 1.084563 2.131280 39 H 6.833565 3.927649 2.187304 2.125593 1.081688 26 27 28 29 30 26 H 0.000000 27 H 3.644071 0.000000 28 H 4.185176 4.088135 0.000000 29 H 8.102458 6.457446 7.584679 0.000000 30 H 7.882660 5.912902 8.323733 2.477526 0.000000 31 H 9.436009 10.149250 11.332826 6.943481 6.833416 32 H 4.780041 4.035584 6.681556 4.647848 3.504722 33 H 5.228857 5.526260 7.439249 5.022676 4.296100 34 H 7.623991 7.463214 7.484650 3.176059 4.868843 35 H 5.175349 4.226467 5.436056 2.951233 3.371983 36 H 8.789556 7.940166 9.220107 2.582454 3.196529 37 H 7.189360 6.284763 8.397242 3.235055 2.190359 38 H 8.786092 9.263571 8.881514 5.142265 6.713883 39 H 10.312867 11.288961 10.974175 7.346858 8.562385 31 32 33 34 35 31 H 0.000000 32 H 6.328117 0.000000 33 H 4.713551 1.792959 0.000000 34 H 5.283878 5.183212 4.540473 0.000000 35 H 6.627848 2.538510 3.057201 3.313592 0.000000 36 H 4.598500 4.837527 4.368345 2.810260 3.959156 37 H 4.777790 2.685269 2.530402 3.948207 3.026317 38 H 4.770718 6.757227 5.662099 2.097200 5.216020 39 H 4.220012 8.366121 6.908916 4.469679 7.337225 36 37 38 39 36 H 0.000000 37 H 2.390133 0.000000 38 H 4.030082 5.422556 0.000000 39 H 5.612406 6.927383 2.487886 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.699943 -1.045733 -0.833860 2 15 0 -4.701606 -0.151890 0.877209 3 8 0 -3.090510 -0.322020 0.605535 4 8 0 -1.122198 -1.171099 -0.793203 5 8 0 -3.147001 -2.557532 -0.633423 6 8 0 -5.141582 1.017155 -0.105376 7 8 0 -4.774208 0.558405 2.304217 8 8 0 1.710336 3.244998 0.944685 9 8 0 0.207864 3.076576 -1.210831 10 8 0 1.125280 0.135574 0.534254 11 8 0 -3.300329 -0.254209 -1.942221 12 8 0 -5.371574 -1.475674 0.763435 13 8 0 3.216891 0.064539 -1.630831 14 8 0 6.713535 -2.273792 0.154679 15 7 0 3.481392 0.133112 0.659439 16 7 0 4.945948 -1.089947 -0.684904 17 6 0 -0.274050 -0.161645 -1.403407 18 6 0 2.255091 0.923672 0.852528 19 6 0 0.249211 0.815751 -0.367773 20 6 0 2.156707 2.242677 0.053013 21 6 0 1.065359 1.952851 -1.007504 22 6 0 3.833545 -0.277596 -0.630061 23 6 0 5.751809 -1.560041 0.378622 24 6 0 4.197848 -0.302293 1.759784 25 6 0 5.285927 -1.096001 1.676583 26 1 0 -4.038993 -2.580484 -0.205958 27 1 0 -4.642494 0.934694 -0.953326 28 1 0 -5.057317 -0.073461 2.986775 29 1 0 1.005358 3.724363 0.467279 30 1 0 0.544812 3.586948 -1.963183 31 1 0 5.214772 -1.389642 -1.615919 32 1 0 -0.837186 0.373121 -2.174064 33 1 0 0.556831 -0.707716 -1.852801 34 1 0 2.242921 1.182901 1.915297 35 1 0 -0.587136 1.254821 0.193236 36 1 0 3.118405 2.517675 -0.397594 37 1 0 1.525211 1.628373 -1.941487 38 1 0 3.819067 0.052045 2.712278 39 1 0 5.826893 -1.409064 2.559417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3738793 0.0837626 0.0789091 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2821.4044502752 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45927525 A.U. after 12 cycles Convg = 0.7228D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002585310 RMS 0.000478030 Step number 65 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.95D-01 RLast= 3.54D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00180 0.00307 0.00355 0.00463 0.00539 Eigenvalues --- 0.00558 0.00868 0.01083 0.01159 0.01401 Eigenvalues --- 0.01490 0.01782 0.02500 0.02603 0.02643 Eigenvalues --- 0.02684 0.02804 0.02836 0.02958 0.03358 Eigenvalues --- 0.03519 0.03986 0.04244 0.04650 0.05248 Eigenvalues --- 0.05382 0.05504 0.05738 0.05920 0.06020 Eigenvalues --- 0.06411 0.06676 0.07563 0.07673 0.08178 Eigenvalues --- 0.08627 0.10600 0.11937 0.14031 0.14362 Eigenvalues --- 0.14659 0.14874 0.15409 0.15503 0.15975 Eigenvalues --- 0.15995 0.16009 0.16033 0.16267 0.16375 Eigenvalues --- 0.16738 0.16903 0.17195 0.17977 0.18363 Eigenvalues --- 0.19841 0.19991 0.21058 0.21578 0.22432 Eigenvalues --- 0.22686 0.23148 0.23668 0.23991 0.24629 Eigenvalues --- 0.24934 0.25127 0.25468 0.26928 0.28158 Eigenvalues --- 0.28688 0.30876 0.31385 0.33653 0.33840 Eigenvalues --- 0.34219 0.34315 0.34422 0.34802 0.36163 Eigenvalues --- 0.37513 0.38873 0.41474 0.43454 0.45903 Eigenvalues --- 0.47841 0.48540 0.49099 0.50733 0.51155 Eigenvalues --- 0.51872 0.52252 0.53557 0.55393 0.57419 Eigenvalues --- 0.60851 0.61042 0.63297 0.64847 0.73114 Eigenvalues --- 0.77438 0.78053 0.82005 0.90997 0.93526 Eigenvalues --- 0.94601 0.95298 0.98649 1.00653 1.02180 Eigenvalues --- 1.304651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.14464 0.52508 0.33028 Cosine: 0.997 > 0.840 Length: 1.020 GDIIS step was calculated using 3 of the last 45 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.01610055 RMS(Int)= 0.00052348 Iteration 2 RMS(Cart)= 0.00060851 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13271 -0.00159 -0.00240 -0.00003 -0.00244 3.13027 R2 2.99189 -0.00085 -0.00197 0.00172 -0.00025 2.99164 R3 3.00316 -0.00030 -0.00101 0.00102 0.00001 3.00317 R4 2.81273 0.00045 0.00222 -0.00032 0.00190 2.81464 R5 3.10421 -0.00047 0.00285 0.00087 0.00372 3.10793 R6 3.00325 0.00040 -0.00130 0.00025 -0.00105 3.00220 R7 3.01537 -0.00019 -0.00101 -0.00060 -0.00162 3.01375 R8 2.81195 0.00001 0.00088 0.00028 0.00115 2.81311 R9 2.74544 -0.00005 0.00131 -0.00067 0.00064 2.74609 R10 1.86968 -0.00054 -0.00017 0.00090 0.00074 1.87042 R11 1.86587 0.00009 0.00304 -0.00061 0.00243 1.86830 R12 1.83731 -0.00001 0.00001 -0.00002 -0.00001 1.83730 R13 2.67179 0.00027 -0.00016 0.00018 0.00002 2.67181 R14 1.84643 0.00012 0.00002 -0.00002 0.00001 1.84644 R15 2.69867 -0.00006 0.00013 -0.00029 -0.00015 2.69852 R16 1.83220 -0.00002 0.00008 -0.00006 0.00002 1.83222 R17 2.67172 -0.00003 -0.00065 0.00089 0.00024 2.67196 R18 2.70158 0.00001 0.00019 -0.00055 -0.00036 2.70122 R19 2.31355 -0.00002 0.00022 -0.00023 -0.00001 2.31354 R20 2.30245 -0.00004 -0.00003 0.00003 -0.00001 2.30244 R21 2.78123 -0.00014 0.00087 -0.00111 -0.00025 2.78098 R22 2.64258 0.00017 -0.00033 0.00030 -0.00003 2.64255 R23 2.61414 -0.00005 0.00002 0.00005 0.00008 2.61422 R24 2.60506 -0.00007 -0.00015 0.00024 0.00009 2.60515 R25 2.67347 -0.00001 0.00002 0.00001 0.00003 2.67350 R26 1.91681 -0.00004 0.00000 0.00005 0.00005 1.91687 R27 2.86693 -0.00002 -0.00012 0.00021 0.00009 2.86703 R28 2.06751 -0.00002 0.00005 -0.00013 -0.00008 2.06743 R29 2.06189 0.00001 -0.00021 0.00013 -0.00008 2.06181 R30 2.92064 -0.00001 0.00016 -0.00012 0.00004 2.92067 R31 2.06735 0.00000 -0.00008 0.00012 0.00004 2.06739 R32 2.90818 -0.00007 0.00028 -0.00013 0.00016 2.90834 R33 2.07611 0.00003 -0.00021 0.00027 0.00007 2.07618 R34 2.92739 0.00009 0.00034 -0.00072 -0.00039 2.92700 R35 2.07314 0.00003 -0.00009 0.00012 0.00003 2.07317 R36 2.06065 -0.00002 -0.00014 0.00021 0.00007 2.06072 R37 2.74959 -0.00001 0.00002 0.00004 0.00007 2.74965 R38 2.54995 -0.00002 -0.00002 -0.00002 -0.00004 2.54991 R39 2.04953 -0.00005 -0.00001 0.00006 0.00006 2.04958 R40 2.04409 -0.00005 -0.00001 0.00008 0.00007 2.04416 A1 1.82043 0.00090 0.00398 0.00058 0.00456 1.82499 A2 1.81266 0.00074 0.00119 -0.00088 0.00031 1.81297 A3 1.89586 -0.00246 -0.00394 0.00082 -0.00313 1.89274 A4 1.77396 -0.00014 -0.00032 0.00093 0.00062 1.77458 A5 2.05240 0.00047 0.00156 -0.00126 0.00031 2.05270 A6 2.07868 0.00069 -0.00160 -0.00012 -0.00172 2.07696 A7 1.81879 -0.00130 -0.00098 -0.00058 -0.00156 1.81723 A8 1.81175 0.00032 0.00118 0.00137 0.00255 1.81430 A9 1.91431 0.00066 -0.00387 -0.00157 -0.00544 1.90888 A10 1.78532 0.00079 -0.00104 -0.00121 -0.00225 1.78307 A11 2.07429 0.00019 0.00484 0.00155 0.00639 2.08068 A12 2.03074 -0.00073 -0.00039 0.00042 0.00003 2.03078 A13 2.00411 -0.00259 -0.01115 -0.00088 -0.01203 1.99209 A14 2.11293 0.00019 -0.00055 0.00026 -0.00029 2.11264 A15 1.90729 -0.00029 -0.00487 0.00047 -0.00440 1.90289 A16 1.90667 -0.00029 -0.00654 -0.00001 -0.00654 1.90013 A17 1.93027 -0.00013 -0.00186 0.00122 -0.00064 1.92963 A18 1.84154 0.00028 0.00077 -0.00002 0.00076 1.84230 A19 1.89232 0.00005 -0.00011 0.00013 0.00002 1.89235 A20 1.94608 0.00000 0.00072 -0.00115 -0.00040 1.94568 A21 2.08124 -0.00010 0.00023 -0.00036 -0.00013 2.08111 A22 2.09007 0.00010 -0.00011 0.00015 0.00005 2.09012 A23 2.10670 0.00000 -0.00004 0.00011 0.00007 2.10677 A24 2.24663 -0.00003 -0.00011 0.00014 0.00003 2.24666 A25 2.00919 0.00002 0.00008 -0.00012 -0.00003 2.00916 A26 2.02735 0.00001 0.00003 -0.00002 0.00000 2.02736 A27 1.94150 -0.00006 -0.00044 0.00151 0.00108 1.94258 A28 1.91238 -0.00003 -0.00029 -0.00016 -0.00046 1.91193 A29 1.84399 0.00009 -0.00050 -0.00046 -0.00096 1.84303 A30 1.92141 0.00006 0.00028 -0.00042 -0.00015 1.92126 A31 1.91871 -0.00007 0.00091 -0.00096 -0.00005 1.91866 A32 1.92459 0.00000 0.00001 0.00051 0.00052 1.92511 A33 1.91441 -0.00000 0.00112 -0.00176 -0.00065 1.91376 A34 1.88431 -0.00003 0.00014 -0.00017 -0.00002 1.88429 A35 1.91972 0.00001 -0.00049 0.00082 0.00033 1.92005 A36 2.03040 -0.00004 -0.00058 0.00080 0.00021 2.03061 A37 1.83796 0.00005 -0.00065 0.00106 0.00042 1.83838 A38 1.87508 0.00002 0.00040 -0.00064 -0.00024 1.87484 A39 1.91299 -0.00012 0.00038 -0.00083 -0.00046 1.91253 A40 1.86381 0.00004 0.00098 -0.00115 -0.00015 1.86367 A41 1.91182 0.00003 -0.00107 0.00154 0.00046 1.91228 A42 1.95538 0.00007 -0.00038 0.00007 -0.00032 1.95505 A43 1.92143 0.00003 -0.00007 0.00054 0.00048 1.92191 A44 1.89726 -0.00005 0.00015 -0.00016 -0.00001 1.89725 A45 1.87430 -0.00006 0.00082 -0.00119 -0.00037 1.87394 A46 1.91981 0.00005 0.00036 -0.00018 0.00018 1.91999 A47 1.93702 0.00003 -0.00086 0.00107 0.00021 1.93723 A48 1.81247 0.00002 0.00014 -0.00015 0.00000 1.81247 A49 1.95046 -0.00001 -0.00048 0.00049 0.00000 1.95046 A50 1.96414 -0.00003 0.00013 -0.00018 -0.00006 1.96409 A51 1.89881 0.00000 -0.00087 0.00114 0.00026 1.89907 A52 1.95333 0.00003 0.00054 -0.00036 0.00017 1.95350 A53 1.94488 -0.00002 -0.00035 0.00058 0.00023 1.94511 A54 1.80007 -0.00006 0.00050 -0.00086 -0.00034 1.79973 A55 1.93888 0.00003 0.00027 -0.00054 -0.00028 1.93860 A56 1.92298 0.00001 -0.00002 -0.00006 -0.00009 1.92289 A57 2.14702 0.00001 -0.00011 0.00017 0.00006 2.14708 A58 2.13958 -0.00000 -0.00009 0.00011 0.00001 2.13959 A59 1.99651 -0.00000 0.00020 -0.00027 -0.00007 1.99644 A60 2.10145 -0.00003 -0.00003 0.00003 -0.00000 2.10145 A61 2.21871 -0.00002 0.00005 -0.00001 0.00004 2.21875 A62 1.96302 0.00004 -0.00002 -0.00002 -0.00003 1.96299 A63 2.15762 -0.00003 -0.00003 -0.00003 -0.00006 2.15756 A64 1.99858 0.00001 0.00001 -0.00003 -0.00002 1.99856 A65 2.12697 0.00001 0.00002 0.00005 0.00007 2.12705 A66 2.09530 0.00001 0.00000 0.00004 0.00004 2.09534 A67 2.06648 -0.00001 -0.00005 0.00004 -0.00001 2.06647 A68 2.12138 -0.00001 0.00005 -0.00008 -0.00003 2.12135 D1 -3.07668 0.00022 -0.02822 0.00254 -0.02567 -3.10235 D2 -1.22484 0.00062 -0.02683 0.00345 -0.02338 -1.24822 D3 1.00421 0.00050 -0.03026 0.00324 -0.02703 0.97718 D4 -1.65695 0.00112 0.02365 -0.01815 0.00551 -1.65144 D5 2.74562 0.00010 0.02129 -0.01768 0.00360 2.74922 D6 0.44339 -0.00107 0.02257 -0.01742 0.00514 0.44853 D7 0.77224 -0.00099 0.01628 -0.01072 0.00556 0.77780 D8 2.65888 0.00015 0.02080 -0.01006 0.01075 2.66963 D9 -1.33813 0.00120 0.02145 -0.01101 0.01044 -1.32769 D10 -1.27848 0.00206 0.01364 0.00138 0.01501 -1.26347 D11 3.14140 0.00153 0.01470 0.00242 0.01711 -3.12467 D12 0.95999 0.00184 0.01657 0.00195 0.01852 0.97851 D13 0.65230 0.00155 0.08543 0.00390 0.08933 0.74163 D14 2.53524 0.00176 0.08605 0.00479 0.09084 2.62608 D15 -1.48435 0.00162 0.08818 0.00542 0.09360 -1.39074 D16 -1.84990 -0.00046 -0.03170 0.01153 -0.02017 -1.87008 D17 2.54495 0.00058 -0.03066 0.01212 -0.01854 2.52641 D18 0.25465 0.00018 -0.03593 0.01078 -0.02515 0.22950 D19 1.72585 -0.00004 -0.00941 -0.01061 -0.02002 1.70583 D20 -0.40270 -0.00006 -0.00927 -0.01097 -0.02024 -0.42294 D21 -2.47584 -0.00010 -0.00885 -0.01123 -0.02008 -2.49593 D22 -2.33676 -0.00005 0.01062 -0.01128 -0.00067 -2.33743 D23 -0.37525 -0.00003 0.01139 -0.01216 -0.00077 -0.37602 D24 1.80987 -0.00001 0.01120 -0.01176 -0.00056 1.80931 D25 -2.65521 -0.00001 -0.00911 0.00726 -0.00184 -2.65705 D26 1.65035 0.00004 -0.00950 0.00783 -0.00167 1.64868 D27 -0.51169 0.00002 -0.00960 0.00774 -0.00186 -0.51354 D28 -2.26418 0.00007 0.00715 -0.00926 -0.00211 -2.26630 D29 -0.03572 -0.00001 0.00728 -0.00959 -0.00231 -0.03803 D30 2.00532 0.00001 0.00758 -0.01001 -0.00243 2.00289 D31 2.43290 0.00008 -0.00823 0.01031 0.00209 2.43499 D32 0.31120 0.00004 -0.00858 0.01140 0.00282 0.31402 D33 -1.74043 0.00007 -0.00875 0.01143 0.00268 -1.73775 D34 1.15123 -0.00003 -0.00001 -0.00143 -0.00143 1.14980 D35 -0.99305 0.00003 -0.00068 -0.00034 -0.00103 -0.99408 D36 -3.06687 0.00000 -0.00039 -0.00076 -0.00114 -3.06801 D37 -1.88201 -0.00003 -0.00092 -0.00039 -0.00130 -1.88332 D38 2.25688 0.00004 -0.00159 0.00070 -0.00089 2.25599 D39 0.18307 0.00001 -0.00129 0.00028 -0.00101 0.18206 D40 0.08878 -0.00000 -0.00066 -0.00020 -0.00086 0.08793 D41 -3.06559 -0.00004 -0.00076 0.00042 -0.00034 -3.06593 D42 3.12097 -0.00000 0.00025 -0.00124 -0.00099 3.11998 D43 -0.03340 -0.00004 0.00015 -0.00063 -0.00047 -0.03387 D44 3.07099 -0.00000 0.00060 -0.00015 0.00045 3.07144 D45 -0.07740 -0.00000 0.00054 -0.00022 0.00033 -0.07708 D46 0.03935 0.00001 -0.00033 0.00093 0.00060 0.03995 D47 -3.10904 0.00001 -0.00040 0.00087 0.00047 -3.10857 D48 3.13966 0.00001 0.00002 0.00043 0.00045 3.14010 D49 0.01078 0.00004 0.00012 -0.00018 -0.00007 0.01071 D50 -0.00623 -0.00001 0.00021 0.00058 0.00080 -0.00544 D51 -3.13511 0.00002 0.00030 -0.00003 0.00028 -3.13483 D52 -3.13583 -0.00004 -0.00005 0.00068 0.00063 -3.13520 D53 0.00780 -0.00002 -0.00021 0.00067 0.00047 0.00827 D54 0.01010 -0.00002 -0.00024 0.00052 0.00028 0.01037 D55 -3.12946 0.00000 -0.00040 0.00051 0.00012 -3.12934 D56 1.14908 0.00004 -0.00358 0.00633 0.00275 1.15183 D57 -3.06841 0.00006 -0.00235 0.00441 0.00207 -3.06634 D58 -0.95495 0.00006 -0.00245 0.00462 0.00217 -0.95278 D59 -3.01081 0.00001 -0.00405 0.00685 0.00280 -3.00801 D60 -0.94510 0.00003 -0.00282 0.00492 0.00211 -0.94299 D61 1.16835 0.00003 -0.00292 0.00514 0.00222 1.17057 D62 -0.88723 0.00001 -0.00326 0.00659 0.00332 -0.88392 D63 1.17847 0.00003 -0.00203 0.00466 0.00263 1.18110 D64 -2.99126 0.00003 -0.00214 0.00487 0.00274 -2.98853 D65 1.78469 0.00003 -0.00211 0.00295 0.00084 1.78553 D66 -0.24870 -0.00001 -0.00294 0.00374 0.00080 -0.24791 D67 -2.37030 0.00002 -0.00293 0.00379 0.00086 -2.36944 D68 -2.33859 -0.00003 -0.00093 0.00104 0.00012 -2.33848 D69 1.91120 -0.00006 -0.00176 0.00183 0.00007 1.91127 D70 -0.21040 -0.00004 -0.00175 0.00188 0.00013 -0.21026 D71 -0.28508 0.00002 -0.00182 0.00242 0.00060 -0.28448 D72 -2.31847 -0.00002 -0.00265 0.00320 0.00055 -2.31792 D73 1.84311 0.00001 -0.00264 0.00326 0.00062 1.84373 D74 -2.52440 -0.00004 0.00580 -0.00811 -0.00232 -2.52672 D75 -0.44803 -0.00003 0.00628 -0.00845 -0.00218 -0.45021 D76 1.61166 -0.00004 0.00666 -0.00926 -0.00261 1.60906 D77 1.66413 0.00004 0.00493 -0.00640 -0.00147 1.66266 D78 -2.54268 0.00005 0.00541 -0.00674 -0.00133 -2.54401 D79 -0.48299 0.00004 0.00579 -0.00755 -0.00176 -0.48475 D80 -0.46321 -0.00001 0.00515 -0.00701 -0.00186 -0.46507 D81 1.61316 0.00000 0.00563 -0.00735 -0.00172 1.61144 D82 -2.61033 -0.00001 0.00601 -0.00816 -0.00215 -2.61248 D83 0.44929 0.00005 -0.00370 0.00500 0.00130 0.45059 D84 -1.58883 0.00006 -0.00322 0.00432 0.00111 -1.58772 D85 2.62356 0.00005 -0.00379 0.00545 0.00166 2.62522 D86 2.45052 0.00001 -0.00253 0.00348 0.00096 2.45147 D87 0.41240 0.00002 -0.00204 0.00280 0.00076 0.41316 D88 -1.65840 0.00002 -0.00262 0.00393 0.00131 -1.65708 D89 -1.72023 -0.00000 -0.00295 0.00388 0.00093 -1.71930 D90 2.52484 0.00001 -0.00246 0.00320 0.00074 2.52558 D91 0.45404 0.00001 -0.00304 0.00433 0.00129 0.45533 D92 3.13944 0.00001 -0.00013 -0.00038 -0.00052 3.13892 D93 -0.01012 0.00001 0.00022 -0.00070 -0.00048 -0.01060 D94 -0.00436 -0.00001 0.00003 -0.00037 -0.00034 -0.00470 D95 3.12927 -0.00001 0.00038 -0.00069 -0.00031 3.12896 D96 -0.01854 0.00002 0.00023 -0.00037 -0.00014 -0.01869 D97 3.13127 0.00001 -0.00013 -0.00005 -0.00018 3.13109 D98 3.13033 0.00002 0.00029 -0.00030 -0.00001 3.13032 D99 -0.00304 0.00001 -0.00007 0.00002 -0.00005 -0.00308 Item Value Threshold Converged? Maximum Force 0.002585 0.002500 NO RMS Force 0.000478 0.001667 YES Maximum Displacement 0.108980 0.010000 NO RMS Displacement 0.016056 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.770720 0.000000 3 O 1.656468 1.644646 0.000000 4 O 1.583107 4.078386 2.563005 0.000000 5 O 1.589211 3.241853 2.555796 2.459701 0.000000 6 O 3.254474 1.588696 2.550216 4.602027 4.121424 7 O 4.084684 1.594808 2.552071 5.101998 4.589785 8 O 6.388091 7.217763 5.967717 5.527010 7.720884 9 O 5.047019 6.200814 5.064003 4.470074 6.574040 10 O 4.221711 5.827263 4.224808 2.921355 5.183265 11 O 1.489442 3.117404 2.554138 2.628753 2.653156 12 O 3.133002 1.488632 2.558314 4.537017 2.844779 13 O 6.073339 8.294194 6.695102 4.590238 6.962385 14 O 9.549470 11.628851 9.995570 7.975564 9.913676 15 N 6.462466 8.173760 6.570679 5.004242 7.275136 16 N 7.650586 9.809183 8.165249 6.074164 8.238702 17 C 2.644000 4.969285 3.464020 1.453167 3.820667 18 C 5.582237 7.016146 5.474496 4.304048 6.595704 19 C 3.508637 5.173505 3.648552 2.452616 4.790401 20 C 5.920697 7.280263 5.848919 4.809919 7.182893 21 C 4.808044 6.393781 4.994626 3.820498 6.179385 22 C 6.581613 8.654710 7.022025 5.041800 7.352760 23 C 8.556110 10.552126 8.918610 6.989509 9.026150 24 C 7.401181 8.929230 7.359352 5.969101 8.054017 25 C 8.369298 10.053178 8.462483 6.873349 8.875760 26 H 2.128595 2.746132 2.578695 3.293385 0.989785 27 H 2.753523 2.125406 2.559895 4.092625 3.778385 28 H 4.600166 2.139568 3.110463 5.596865 4.808325 29 H 6.161759 6.869655 5.739370 5.484959 7.599609 30 H 5.759514 7.007116 5.919134 5.175805 7.284282 31 H 7.966801 10.292920 8.656354 6.398190 8.515693 32 H 2.701615 4.940003 3.654083 2.091022 4.037512 33 H 3.433610 5.943320 4.415613 2.038318 4.322226 34 H 6.064744 7.120541 5.668704 4.921227 7.034392 35 H 3.272182 4.373142 2.971828 2.673837 4.656457 36 H 6.828222 8.331086 6.884894 5.636366 8.065736 37 H 5.118360 7.039971 5.615636 4.021062 6.408473 38 H 7.492689 8.700447 7.209594 6.184827 8.159795 39 H 9.181825 10.726194 9.174439 7.724886 9.605021 6 7 8 9 10 6 O 0.000000 7 O 2.476882 0.000000 8 O 7.209283 7.115836 0.000000 9 O 5.766167 6.567779 2.633470 0.000000 10 O 6.313812 6.168409 3.190764 3.541274 0.000000 11 O 2.842756 4.537573 6.734170 4.871953 5.076074 12 O 2.654911 2.620552 8.482989 7.436561 6.689789 13 O 8.500005 8.913966 4.362116 4.278397 3.008729 14 O 12.268130 12.029279 7.490303 8.532881 6.096914 15 N 8.651672 8.420353 3.591627 4.783100 2.358891 16 N 10.278247 10.301170 5.649527 6.331244 4.192318 17 C 5.132257 5.873817 4.587893 3.278697 2.408025 18 C 7.403554 7.172728 2.385871 3.617354 1.413938 19 C 5.346614 5.683680 3.122897 2.413484 1.429425 20 C 7.336441 7.455581 1.413861 2.467831 2.394947 21 C 6.277776 6.835970 2.428298 1.427994 2.383718 22 C 9.035358 9.127262 4.404420 4.973225 2.975182 23 C 11.163500 10.909332 6.303710 7.399823 4.929387 24 C 9.568044 9.023717 4.407795 6.013415 3.336934 25 C 10.744838 10.212935 5.670597 7.178593 4.486902 26 H 3.766610 4.093592 8.250895 7.131416 5.879568 27 H 0.988661 3.298654 7.024496 5.306827 6.009526 28 H 3.272158 0.972256 7.801010 7.423122 6.679163 29 H 6.665809 6.803652 0.977092 1.969198 3.592533 30 H 6.440293 7.432339 3.151299 0.969570 4.299700 31 H 10.697722 10.906759 6.349898 6.721510 4.864087 32 H 4.776345 5.962264 4.944434 3.052188 3.352338 33 H 6.167026 6.878933 4.978212 3.854579 2.592670 34 H 7.600991 7.037568 2.339716 4.183321 2.062707 35 H 4.512173 4.722945 3.128756 2.434405 2.074168 36 H 8.333970 8.545274 2.077034 3.072753 3.242595 37 H 6.882818 7.655284 3.313569 2.089751 2.916907 38 H 9.394989 8.609233 4.213880 6.130210 3.465783 39 H 11.504468 10.784687 6.418778 8.118312 5.347464 11 12 13 14 15 11 O 0.000000 12 O 3.589328 0.000000 13 O 6.537840 9.044119 0.000000 14 O 10.439094 12.139023 4.569774 0.000000 15 N 7.269573 8.993979 2.306530 4.061358 0.000000 16 N 8.391728 10.431109 2.284176 2.287091 2.334083 17 C 3.077046 5.686083 3.505711 7.466902 4.295916 18 C 6.316936 7.983105 2.798032 5.530578 1.471630 19 C 4.014855 6.158825 3.311263 7.184470 3.459523 20 C 6.308644 8.405382 2.951331 6.416475 2.563819 21 C 4.968001 7.484289 2.930080 7.149607 3.453530 22 C 7.257192 9.385953 1.224272 3.591017 1.398377 23 C 9.442554 11.138422 3.619868 1.218400 2.846122 24 C 8.357190 9.691000 3.548747 3.576608 1.383385 25 C 9.355679 10.707732 4.070270 2.396183 2.408641 26 H 2.987268 1.989260 7.858883 10.780317 8.044963 27 H 1.987606 3.011846 7.927740 11.848410 8.319501 28 H 5.211013 2.643482 9.498186 12.345847 8.877719 29 H 6.311416 8.199612 4.765024 8.286104 4.366641 30 H 5.419973 8.221253 4.433954 8.767338 5.236731 31 H 8.609890 10.858305 2.471147 2.482570 3.240465 32 H 2.557588 5.700413 4.100943 8.334707 5.170746 33 H 3.895736 6.524334 2.779473 6.665059 3.947177 34 H 6.886070 8.130935 3.843796 5.919309 2.052787 35 H 3.744915 5.515208 4.383004 8.108839 4.245147 36 H 7.148821 9.434294 2.749625 6.015343 2.633674 37 H 5.176829 8.016452 2.324251 6.821173 3.580651 38 H 8.500605 9.513525 4.384725 4.508845 2.082053 39 H 10.241316 11.347766 5.151949 2.705012 3.389648 16 17 18 19 20 16 N 0.000000 17 C 5.352190 0.000000 18 C 3.695642 3.558836 0.000000 19 C 5.078941 1.517166 2.350021 0.000000 20 C 4.408291 3.716177 1.545554 2.418605 0.000000 21 C 4.941924 2.533974 2.435914 1.539028 1.548901 22 C 1.378584 4.182536 2.476191 3.756635 3.103694 23 C 1.414756 6.439804 4.315034 6.040438 5.243158 24 C 2.675210 5.480774 2.469853 4.622703 3.681675 25 C 2.385858 6.426300 3.734083 5.762525 4.855118 26 H 9.132753 4.632386 7.277646 5.466100 7.848461 27 H 9.797695 4.515711 7.130397 4.925358 6.996054 28 H 10.737046 6.512844 7.699427 6.353024 8.128206 29 H 6.327937 4.498460 3.091324 3.119144 1.922153 30 H 6.547398 3.877699 4.235884 3.211839 2.909562 31 H 1.014361 5.630424 4.494758 5.575287 5.033350 32 H 6.149053 1.094037 4.361216 2.153709 4.172275 33 H 4.560002 1.091062 3.586885 2.149597 3.860563 34 H 4.385770 4.376315 1.094016 3.052092 2.144300 35 H 6.073072 2.157653 2.935165 1.098665 2.918297 36 H 4.054831 4.438780 2.202068 3.335960 1.097075 37 H 4.545696 2.594313 2.971661 2.182817 2.180192 38 H 3.757034 5.809478 2.581552 4.776269 3.825077 39 H 3.376959 7.383201 4.594836 6.680875 5.751816 21 22 23 24 25 21 C 0.000000 22 C 3.575018 0.000000 23 C 6.018686 2.518377 0.000000 24 C 4.749201 2.417649 2.429923 0.000000 25 C 5.857606 2.846067 1.455054 1.349354 0.000000 26 H 6.866506 8.220867 9.874950 8.773952 9.637792 27 H 5.794672 8.562840 10.768643 9.330183 10.469111 28 H 7.588606 9.627343 11.255418 9.368775 10.511309 29 H 2.306835 5.022773 7.103792 5.298461 6.558780 30 H 1.963256 5.246194 7.685892 6.505353 7.592067 31 H 5.363016 2.028923 2.072633 3.689486 3.306386 32 H 2.732918 4.962163 7.326957 6.425603 7.381806 33 H 2.838520 3.525302 5.720085 5.146308 5.915399 34 H 3.243342 3.338082 4.711692 2.460322 3.809512 35 H 2.158739 4.750210 6.938104 5.269211 6.497005 36 H 2.214743 2.895565 4.915706 3.710773 4.696323 37 H 1.090486 3.267420 5.779594 4.955940 5.885998 38 H 5.003047 3.358648 3.432328 1.084592 2.131329 39 H 6.833429 3.927735 2.187358 2.125587 1.081723 26 27 28 29 30 26 H 0.000000 27 H 3.608116 0.000000 28 H 4.199646 4.091076 0.000000 29 H 8.086061 6.461226 7.569283 0.000000 30 H 7.871566 5.910513 8.311135 2.478466 0.000000 31 H 9.450940 10.141299 11.366299 6.944502 6.832849 32 H 4.778904 4.023260 6.693874 4.646868 3.503725 33 H 5.234024 5.513529 7.463412 5.023841 4.297578 34 H 7.616618 7.465988 7.498763 3.175590 4.868176 35 H 5.162452 4.229397 5.440904 2.949942 3.373198 36 H 8.784598 7.938202 9.223682 2.582887 3.195043 37 H 7.186636 6.277729 8.403634 3.236587 2.190931 38 H 8.787011 9.266632 8.908820 5.141539 6.712946 39 H 10.322925 11.289859 11.011834 7.346266 8.561202 31 32 33 34 35 31 H 0.000000 32 H 6.328850 0.000000 33 H 4.715881 1.793214 0.000000 34 H 5.284069 5.182042 4.539962 0.000000 35 H 6.627967 2.539678 3.057305 3.311082 0.000000 36 H 4.599218 4.836419 4.370169 2.810362 3.958099 37 H 4.777224 2.684048 2.531596 3.947325 3.026673 38 H 4.770805 6.757423 5.662798 2.097467 5.214629 39 H 4.220095 8.367170 6.910632 4.469991 7.336531 36 37 38 39 36 H 0.000000 37 H 2.390056 0.000000 38 H 4.029625 5.421679 0.000000 39 H 5.611848 6.926488 2.487939 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.699108 -1.059291 -0.818349 2 15 0 -4.688779 -0.138150 0.875639 3 8 0 -3.075809 -0.339092 0.625014 4 8 0 -1.121811 -1.193076 -0.796815 5 8 0 -3.152706 -2.569498 -0.620568 6 8 0 -5.092859 1.032077 -0.119972 7 8 0 -4.770260 0.584941 2.294763 8 8 0 1.688627 3.241462 0.930654 9 8 0 0.190777 3.058172 -1.227589 10 8 0 1.122065 0.127284 0.528320 11 8 0 -3.309171 -0.260068 -1.917213 12 8 0 -5.373536 -1.455285 0.764788 13 8 0 3.214679 0.058700 -1.632400 14 8 0 6.724598 -2.250180 0.165478 15 7 0 3.477376 0.138937 0.657716 16 7 0 4.950203 -1.081035 -0.680339 17 6 0 -0.275544 -0.182173 -1.408045 18 6 0 2.246553 0.923275 0.846355 19 6 0 0.242655 0.800847 -0.375120 20 6 0 2.141782 2.239120 0.042419 21 6 0 1.053635 1.939738 -1.018430 22 6 0 3.832897 -0.275078 -0.629783 23 6 0 5.758099 -1.541763 0.385760 24 6 0 4.195234 -0.287970 1.760525 25 6 0 5.288122 -1.075434 1.681460 26 1 0 -4.044597 -2.585015 -0.191657 27 1 0 -4.643739 0.882751 -0.987982 28 1 0 -5.091045 -0.031922 2.974365 29 1 0 0.981824 3.716254 0.451373 30 1 0 0.527135 3.568097 -1.980520 31 1 0 5.221663 -1.382852 -1.609933 32 1 0 -0.839017 0.347959 -2.181593 33 1 0 0.557897 -0.727493 -1.853487 34 1 0 2.230923 1.186091 1.908219 35 1 0 -0.595682 1.237856 0.184594 36 1 0 3.102507 2.518055 -0.407888 37 1 0 1.516593 1.613554 -1.950328 38 1 0 3.813330 0.067840 2.711256 39 1 0 5.830114 -1.381762 2.566069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3755659 0.0839509 0.0791037 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2823.8923746798 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45967814 A.U. after 11 cycles Convg = 0.6695D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001220384 RMS 0.000235760 Step number 66 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00171 0.00308 0.00350 0.00469 0.00539 Eigenvalues --- 0.00563 0.00963 0.01053 0.01164 0.01409 Eigenvalues --- 0.01478 0.01793 0.02502 0.02603 0.02642 Eigenvalues --- 0.02684 0.02802 0.02833 0.02966 0.03323 Eigenvalues --- 0.03510 0.03989 0.04250 0.04647 0.05253 Eigenvalues --- 0.05389 0.05499 0.05739 0.05911 0.06029 Eigenvalues --- 0.06403 0.06675 0.07485 0.07669 0.08125 Eigenvalues --- 0.08634 0.10575 0.11945 0.14033 0.14307 Eigenvalues --- 0.14641 0.14789 0.15215 0.15481 0.15971 Eigenvalues --- 0.15993 0.16019 0.16049 0.16222 0.16392 Eigenvalues --- 0.16783 0.17002 0.17196 0.17917 0.18402 Eigenvalues --- 0.19852 0.19997 0.21115 0.21605 0.22433 Eigenvalues --- 0.22703 0.23183 0.23653 0.23937 0.24631 Eigenvalues --- 0.24941 0.25215 0.25474 0.26962 0.27957 Eigenvalues --- 0.28598 0.30542 0.30898 0.33652 0.33835 Eigenvalues --- 0.34219 0.34313 0.34423 0.34800 0.36131 Eigenvalues --- 0.37515 0.38868 0.41521 0.43461 0.45833 Eigenvalues --- 0.47838 0.48541 0.49147 0.50735 0.51141 Eigenvalues --- 0.51842 0.52341 0.53456 0.55319 0.57338 Eigenvalues --- 0.61014 0.61056 0.63396 0.65053 0.73151 Eigenvalues --- 0.77403 0.77919 0.82954 0.91243 0.93556 Eigenvalues --- 0.94460 0.95262 0.99001 1.01079 1.02045 Eigenvalues --- 1.315111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.467 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.29193 -0.27341 0.31344 -0.55514 0.11389 DIIS coeff's: 0.14230 0.08664 -0.06191 -0.05026 -0.00849 DIIS coeff's: -0.04331 0.05973 -0.13002 0.11461 Cosine: 0.926 > 0.500 Length: 0.706 GDIIS step was calculated using 14 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.01469395 RMS(Int)= 0.00012214 Iteration 2 RMS(Cart)= 0.00013466 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13027 -0.00073 -0.00144 -0.00035 -0.00179 3.12848 R2 2.99164 -0.00122 -0.00116 -0.00080 -0.00196 2.98967 R3 3.00317 -0.00017 -0.00007 0.00026 0.00019 3.00336 R4 2.81464 0.00045 0.00106 0.00023 0.00128 2.81592 R5 3.10793 -0.00012 0.00150 0.00055 0.00205 3.10998 R6 3.00220 0.00001 -0.00048 -0.00001 -0.00049 3.00171 R7 3.01375 0.00011 -0.00036 0.00017 -0.00019 3.01356 R8 2.81311 -0.00029 -0.00008 -0.00022 -0.00030 2.81281 R9 2.74609 -0.00005 0.00024 -0.00023 0.00001 2.74610 R10 1.87042 -0.00087 -0.00118 -0.00054 -0.00172 1.86870 R11 1.86830 0.00054 0.00166 0.00044 0.00211 1.87041 R12 1.83730 -0.00007 -0.00020 0.00007 -0.00013 1.83717 R13 2.67181 0.00020 0.00033 0.00022 0.00055 2.67236 R14 1.84644 0.00010 0.00014 -0.00002 0.00012 1.84655 R15 2.69852 -0.00010 -0.00053 -0.00007 -0.00061 2.69791 R16 1.83222 -0.00003 0.00003 -0.00007 -0.00004 1.83218 R17 2.67196 -0.00003 0.00033 0.00030 0.00064 2.67259 R18 2.70122 0.00011 0.00002 0.00016 0.00017 2.70139 R19 2.31354 -0.00002 -0.00006 -0.00015 -0.00021 2.31333 R20 2.30244 -0.00004 0.00002 -0.00002 -0.00000 2.30244 R21 2.78098 -0.00009 -0.00074 -0.00021 -0.00096 2.78002 R22 2.64255 0.00020 0.00040 0.00034 0.00074 2.64329 R23 2.61422 -0.00007 0.00002 0.00001 0.00002 2.61424 R24 2.60515 -0.00009 -0.00004 0.00001 -0.00002 2.60512 R25 2.67350 -0.00002 -0.00007 0.00001 -0.00006 2.67344 R26 1.91687 -0.00007 -0.00010 0.00001 -0.00008 1.91678 R27 2.86703 -0.00002 -0.00020 -0.00015 -0.00036 2.86667 R28 2.06743 -0.00000 -0.00003 -0.00006 -0.00009 2.06735 R29 2.06181 -0.00001 0.00008 -0.00004 0.00005 2.06185 R30 2.92067 0.00001 0.00008 -0.00009 0.00001 2.92068 R31 2.06739 -0.00001 -0.00004 0.00004 -0.00000 2.06739 R32 2.90834 -0.00009 -0.00063 0.00017 -0.00047 2.90787 R33 2.07618 -0.00001 0.00004 0.00001 0.00005 2.07623 R34 2.92700 0.00013 0.00006 -0.00003 0.00004 2.92704 R35 2.07317 0.00004 0.00009 0.00001 0.00010 2.07327 R36 2.06072 -0.00004 -0.00004 0.00007 0.00004 2.06076 R37 2.74965 -0.00004 -0.00008 0.00004 -0.00005 2.74961 R38 2.54991 0.00000 -0.00000 -0.00002 -0.00002 2.54989 R39 2.04958 -0.00007 -0.00013 0.00002 -0.00011 2.04948 R40 2.04416 -0.00008 -0.00012 0.00000 -0.00012 2.04404 A1 1.82499 0.00033 0.00228 0.00026 0.00254 1.82754 A2 1.81297 0.00050 0.00016 0.00051 0.00066 1.81363 A3 1.89274 -0.00103 -0.00099 0.00001 -0.00099 1.89175 A4 1.77458 -0.00003 0.00101 -0.00054 0.00047 1.77505 A5 2.05270 0.00016 -0.00043 0.00007 -0.00036 2.05234 A6 2.07696 0.00019 -0.00144 -0.00019 -0.00165 2.07531 A7 1.81723 -0.00062 -0.00179 0.00046 -0.00133 1.81590 A8 1.81430 0.00005 -0.00018 0.00043 0.00025 1.81455 A9 1.90888 0.00047 -0.00059 -0.00056 -0.00115 1.90773 A10 1.78307 0.00042 -0.00018 -0.00012 -0.00030 1.78277 A11 2.08068 0.00002 0.00243 0.00030 0.00272 2.08340 A12 2.03078 -0.00037 -0.00012 -0.00038 -0.00050 2.03028 A13 1.99209 -0.00078 -0.00399 -0.00055 -0.00454 1.98755 A14 2.11264 0.00014 0.00112 0.00002 0.00114 2.11377 A15 1.90289 -0.00005 -0.00109 0.00040 -0.00070 1.90219 A16 1.90013 -0.00031 -0.00391 0.00004 -0.00387 1.89626 A17 1.92963 -0.00016 -0.00159 0.00010 -0.00149 1.92814 A18 1.84230 0.00010 0.00037 -0.00047 -0.00010 1.84220 A19 1.89235 0.00006 0.00019 0.00045 0.00064 1.89298 A20 1.94568 0.00004 -0.00037 -0.00036 -0.00079 1.94489 A21 2.08111 -0.00005 -0.00010 0.00007 -0.00003 2.08108 A22 2.09012 0.00007 0.00006 -0.00009 -0.00003 2.09009 A23 2.10677 -0.00002 -0.00002 -0.00009 -0.00011 2.10666 A24 2.24666 -0.00003 -0.00002 0.00009 0.00007 2.24673 A25 2.00916 0.00002 0.00007 -0.00007 -0.00001 2.00914 A26 2.02736 0.00000 -0.00004 -0.00002 -0.00006 2.02729 A27 1.94258 -0.00005 0.00066 -0.00078 -0.00013 1.94246 A28 1.91193 -0.00003 0.00008 -0.00042 -0.00035 1.91158 A29 1.84303 0.00007 -0.00069 0.00083 0.00013 1.84316 A30 1.92126 0.00009 0.00062 0.00040 0.00102 1.92228 A31 1.91866 -0.00008 -0.00043 -0.00018 -0.00061 1.91805 A32 1.92511 -0.00000 -0.00029 0.00017 -0.00012 1.92499 A33 1.91376 0.00008 -0.00021 -0.00045 -0.00065 1.91311 A34 1.88429 -0.00006 -0.00034 -0.00010 -0.00046 1.88382 A35 1.92005 -0.00002 0.00007 0.00024 0.00031 1.92036 A36 2.03061 -0.00006 0.00018 0.00030 0.00049 2.03110 A37 1.83838 0.00001 0.00038 0.00007 0.00045 1.83883 A38 1.87484 0.00005 -0.00004 -0.00003 -0.00008 1.87476 A39 1.91253 -0.00009 -0.00048 -0.00039 -0.00085 1.91168 A40 1.86367 0.00000 -0.00045 -0.00041 -0.00090 1.86277 A41 1.91228 0.00003 0.00055 -0.00000 0.00055 1.91283 A42 1.95505 0.00010 0.00007 0.00051 0.00060 1.95565 A43 1.92191 0.00001 0.00019 0.00026 0.00044 1.92235 A44 1.89725 -0.00005 0.00013 0.00000 0.00014 1.89739 A45 1.87394 -0.00002 -0.00009 -0.00058 -0.00068 1.87326 A46 1.91999 -0.00002 -0.00012 -0.00034 -0.00046 1.91954 A47 1.93723 0.00002 0.00018 0.00024 0.00041 1.93765 A48 1.81247 0.00004 -0.00018 0.00015 -0.00005 1.81242 A49 1.95046 -0.00002 0.00013 0.00026 0.00039 1.95085 A50 1.96409 -0.00001 0.00005 0.00023 0.00028 1.96437 A51 1.89907 -0.00002 -0.00019 0.00045 0.00028 1.89935 A52 1.95350 0.00003 0.00040 -0.00008 0.00033 1.95383 A53 1.94511 -0.00001 0.00039 0.00006 0.00044 1.94555 A54 1.79973 -0.00004 -0.00054 -0.00045 -0.00102 1.79871 A55 1.93860 0.00004 0.00001 -0.00006 -0.00004 1.93856 A56 1.92289 0.00000 -0.00013 0.00005 -0.00008 1.92281 A57 2.14708 0.00003 0.00012 0.00000 0.00013 2.14721 A58 2.13959 -0.00003 -0.00005 0.00007 0.00002 2.13961 A59 1.99644 0.00000 -0.00008 -0.00007 -0.00015 1.99629 A60 2.10145 -0.00003 -0.00000 -0.00005 -0.00005 2.10140 A61 2.21875 -0.00002 -0.00014 0.00007 -0.00007 2.21868 A62 1.96299 0.00005 0.00014 -0.00002 0.00012 1.96311 A63 2.15756 -0.00001 -0.00001 0.00008 0.00007 2.15763 A64 1.99856 0.00001 -0.00000 -0.00003 -0.00003 1.99853 A65 2.12705 0.00000 0.00001 -0.00005 -0.00004 2.12700 A66 2.09534 0.00000 -0.00002 0.00001 -0.00002 2.09532 A67 2.06647 -0.00000 0.00003 -0.00002 0.00001 2.06648 A68 2.12135 -0.00000 -0.00001 0.00001 0.00000 2.12135 D1 -3.10235 0.00004 -0.01351 0.00044 -0.01306 -3.11540 D2 -1.24822 0.00029 -0.01158 0.00012 -0.01147 -1.25968 D3 0.97718 0.00023 -0.01379 0.00020 -0.01360 0.96358 D4 -1.65144 0.00064 0.00582 0.00176 0.00759 -1.64385 D5 2.74922 0.00001 0.00462 0.00132 0.00595 2.75517 D6 0.44853 -0.00033 0.00603 0.00201 0.00803 0.45656 D7 0.77780 -0.00031 0.00838 0.00055 0.00894 0.78674 D8 2.66963 0.00018 0.01123 0.00080 0.01202 2.68165 D9 -1.32769 0.00052 0.01046 0.00026 0.01071 -1.31698 D10 -1.26347 0.00092 0.00805 0.00002 0.00806 -1.25541 D11 -3.12467 0.00066 0.00890 -0.00016 0.00875 -3.11592 D12 0.97851 0.00082 0.00947 0.00034 0.00982 0.98834 D13 0.74163 0.00071 0.03790 0.00011 0.03802 0.77965 D14 2.62608 0.00071 0.03711 0.00068 0.03778 2.66387 D15 -1.39074 0.00059 0.03859 0.00028 0.03887 -1.35187 D16 -1.87008 -0.00015 -0.00990 0.00604 -0.00386 -1.87394 D17 2.52641 0.00037 -0.00785 0.00545 -0.00241 2.52400 D18 0.22950 0.00026 -0.01084 0.00543 -0.00542 0.22409 D19 1.70583 0.00003 0.00195 -0.00067 0.00128 1.70712 D20 -0.42294 -0.00003 0.00068 -0.00036 0.00032 -0.42262 D21 -2.49593 -0.00005 0.00137 -0.00080 0.00057 -2.49536 D22 -2.33743 -0.00004 -0.00237 -0.00322 -0.00558 -2.34301 D23 -0.37602 -0.00001 -0.00269 -0.00351 -0.00621 -0.38223 D24 1.80931 -0.00002 -0.00258 -0.00330 -0.00588 1.80344 D25 -2.65705 0.00000 -0.00043 0.00130 0.00085 -2.65620 D26 1.64868 0.00005 0.00011 0.00162 0.00174 1.65042 D27 -0.51354 0.00003 -0.00030 0.00157 0.00127 -0.51227 D28 -2.26630 0.00007 -0.00293 -0.00339 -0.00631 -2.27261 D29 -0.03803 0.00000 -0.00310 -0.00338 -0.00646 -0.04449 D30 2.00289 0.00002 -0.00331 -0.00335 -0.00665 1.99624 D31 2.43499 0.00010 0.00430 0.00410 0.00840 2.44339 D32 0.31402 0.00003 0.00476 0.00396 0.00871 0.32273 D33 -1.73775 0.00007 0.00457 0.00418 0.00876 -1.72899 D34 1.14980 -0.00002 -0.00070 0.00027 -0.00044 1.14936 D35 -0.99408 0.00005 -0.00020 0.00055 0.00035 -0.99373 D36 -3.06801 0.00001 -0.00052 0.00036 -0.00015 -3.06816 D37 -1.88332 -0.00002 -0.00011 0.00140 0.00128 -1.88204 D38 2.25599 0.00005 0.00039 0.00167 0.00207 2.25805 D39 0.18206 0.00001 0.00007 0.00149 0.00156 0.18362 D40 0.08793 0.00002 0.00051 0.00115 0.00166 0.08958 D41 -3.06593 -0.00004 -0.00001 0.00074 0.00073 -3.06520 D42 3.11998 0.00003 -0.00007 0.00001 -0.00007 3.11992 D43 -0.03387 -0.00004 -0.00059 -0.00040 -0.00099 -0.03487 D44 3.07144 -0.00000 -0.00037 -0.00090 -0.00127 3.07017 D45 -0.07708 0.00000 -0.00042 -0.00100 -0.00142 -0.07850 D46 0.03995 -0.00000 0.00023 0.00024 0.00046 0.04041 D47 -3.10857 0.00001 0.00018 0.00013 0.00031 -3.10826 D48 3.14010 -0.00001 0.00008 0.00045 0.00053 3.14063 D49 0.01071 0.00005 0.00059 0.00086 0.00145 0.01216 D50 -0.00544 -0.00004 -0.00080 -0.00028 -0.00108 -0.00652 D51 -3.13483 0.00003 -0.00029 0.00013 -0.00016 -3.13499 D52 -3.13520 -0.00005 -0.00091 -0.00003 -0.00094 -3.13614 D53 0.00827 -0.00003 -0.00018 -0.00099 -0.00117 0.00710 D54 0.01037 -0.00003 -0.00002 0.00071 0.00069 0.01106 D55 -3.12934 0.00000 0.00071 -0.00025 0.00045 -3.12889 D56 1.15183 0.00002 0.00437 -0.00060 0.00379 1.15561 D57 -3.06634 0.00003 0.00354 -0.00104 0.00249 -3.06385 D58 -0.95278 0.00004 0.00389 -0.00052 0.00337 -0.94942 D59 -3.00801 0.00001 0.00533 -0.00139 0.00396 -3.00405 D60 -0.94299 0.00002 0.00450 -0.00183 0.00266 -0.94033 D61 1.17057 0.00003 0.00485 -0.00130 0.00354 1.17411 D62 -0.88392 0.00002 0.00510 -0.00104 0.00407 -0.87984 D63 1.18110 0.00002 0.00427 -0.00148 0.00277 1.18388 D64 -2.98853 0.00003 0.00461 -0.00095 0.00366 -2.98487 D65 1.78553 -0.00002 -0.00002 0.00080 0.00078 1.78631 D66 -0.24791 -0.00001 0.00024 0.00136 0.00161 -0.24630 D67 -2.36944 -0.00002 0.00022 0.00086 0.00109 -2.36836 D68 -2.33848 -0.00001 -0.00046 0.00034 -0.00011 -2.33859 D69 1.91127 -0.00000 -0.00019 0.00091 0.00072 1.91199 D70 -0.21026 -0.00001 -0.00021 0.00041 0.00020 -0.21007 D71 -0.28448 0.00001 0.00011 0.00059 0.00070 -0.28379 D72 -2.31792 0.00001 0.00037 0.00116 0.00153 -2.31639 D73 1.84373 0.00001 0.00035 0.00066 0.00101 1.84473 D74 -2.52672 -0.00002 -0.00441 -0.00270 -0.00711 -2.53383 D75 -0.45021 -0.00001 -0.00432 -0.00282 -0.00714 -0.45735 D76 1.60906 -0.00002 -0.00478 -0.00305 -0.00782 1.60123 D77 1.66266 0.00004 -0.00358 -0.00226 -0.00584 1.65683 D78 -2.54401 0.00004 -0.00349 -0.00238 -0.00587 -2.54988 D79 -0.48475 0.00004 -0.00394 -0.00261 -0.00655 -0.49130 D80 -0.46507 -0.00001 -0.00395 -0.00293 -0.00688 -0.47195 D81 1.61144 -0.00000 -0.00386 -0.00305 -0.00691 1.60453 D82 -2.61248 -0.00001 -0.00431 -0.00327 -0.00759 -2.62007 D83 0.45059 0.00001 0.00238 0.00187 0.00425 0.45483 D84 -1.58772 0.00004 0.00272 0.00164 0.00435 -1.58337 D85 2.62522 0.00002 0.00307 0.00193 0.00500 2.63022 D86 2.45147 0.00000 0.00213 0.00113 0.00324 2.45472 D87 0.41316 0.00004 0.00247 0.00089 0.00335 0.41651 D88 -1.65708 0.00002 0.00281 0.00118 0.00399 -1.65309 D89 -1.71930 -0.00000 0.00219 0.00165 0.00384 -1.71546 D90 2.52558 0.00003 0.00253 0.00142 0.00395 2.52952 D91 0.45533 0.00001 0.00288 0.00171 0.00459 0.45992 D92 3.13892 0.00001 0.00053 -0.00035 0.00019 3.13911 D93 -0.01060 0.00002 0.00036 -0.00053 -0.00017 -0.01078 D94 -0.00470 -0.00002 -0.00025 0.00069 0.00044 -0.00426 D95 3.12896 -0.00001 -0.00042 0.00050 0.00008 3.12904 D96 -0.01869 0.00003 0.00023 -0.00040 -0.00017 -0.01886 D97 3.13109 0.00002 0.00041 -0.00021 0.00020 3.13129 D98 3.13032 0.00002 0.00028 -0.00029 -0.00001 3.13031 D99 -0.00308 0.00001 0.00046 -0.00010 0.00036 -0.00272 Item Value Threshold Converged? Maximum Force 0.001220 0.002500 YES RMS Force 0.000236 0.001667 YES Maximum Displacement 0.081390 0.010000 NO RMS Displacement 0.014666 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.766756 0.000000 3 O 1.655523 1.645729 0.000000 4 O 1.582067 4.077651 2.563952 0.000000 5 O 1.589311 3.245621 2.555783 2.459446 0.000000 6 O 3.242861 1.588435 2.549550 4.588055 4.119192 7 O 4.082235 1.594706 2.553104 5.105168 4.595632 8 O 6.379900 7.198691 5.953183 5.521336 7.710255 9 O 5.043377 6.180312 5.053450 4.466541 6.570435 10 O 4.223911 5.834608 4.230959 2.922399 5.182217 11 O 1.490121 3.103208 2.552978 2.628140 2.652535 12 O 3.132106 1.488475 2.558053 4.540293 2.852214 13 O 6.088627 8.302655 6.707123 4.606871 6.980566 14 O 9.561950 11.645725 10.009080 7.989153 9.928794 15 N 6.468765 8.180959 6.577032 5.012297 7.280750 16 N 7.664612 9.822976 8.178602 6.089566 8.255651 17 C 2.643936 4.961984 3.461709 1.453174 3.821965 18 C 5.583368 7.017154 5.475336 4.306329 6.594533 19 C 3.509097 5.168605 3.646771 2.452358 4.789226 20 C 5.919413 7.270051 5.842979 4.810239 7.180593 21 C 4.807718 6.381794 4.989178 3.820309 6.178959 22 C 6.593666 8.664553 7.032830 5.055478 7.366598 23 C 8.567132 10.566868 8.930542 7.001957 9.038878 24 C 7.404959 8.938219 7.364778 5.974750 8.055966 25 C 8.375585 10.065702 8.470743 6.881417 8.881334 26 H 2.127553 2.754399 2.581976 3.294244 0.988873 27 H 2.742646 2.123248 2.570689 4.084593 3.763416 28 H 4.600473 2.138414 3.112340 5.606177 4.817188 29 H 6.155640 6.849052 5.725831 5.481011 7.591613 30 H 5.756115 6.984341 5.908250 5.172574 7.281759 31 H 7.983789 10.307871 8.671754 6.416084 8.537252 32 H 2.701885 4.925554 3.648645 2.090744 4.040687 33 H 3.433159 5.937988 4.414709 2.038441 4.323994 34 H 6.061059 7.119077 5.665087 4.919190 7.026893 35 H 3.272776 4.367043 2.967744 2.672511 4.653458 36 H 6.829567 8.321086 6.880430 5.639915 8.067340 37 H 5.120734 7.029699 5.612659 4.022827 6.411912 38 H 7.492246 8.707074 7.211330 6.186420 8.155714 39 H 9.186191 10.739186 9.181607 7.731136 9.607777 6 7 8 9 10 6 O 0.000000 7 O 2.476300 0.000000 8 O 7.185485 7.092078 0.000000 9 O 5.735304 6.540426 2.634548 0.000000 10 O 6.310411 6.181551 3.190745 3.542618 0.000000 11 O 2.818430 4.523985 6.734333 4.875245 5.082713 12 O 2.656662 2.619926 8.465938 7.421520 6.697807 13 O 8.489659 8.923332 4.362042 4.277981 3.008725 14 O 12.266350 12.053477 7.491199 8.533111 6.094729 15 N 8.645276 8.432074 3.591245 4.783379 2.358205 16 N 10.273223 10.319545 5.649870 6.331181 4.190946 17 C 5.109829 5.867792 4.584572 3.275507 2.407219 18 C 7.394488 7.176927 2.385513 3.618356 1.414276 19 C 5.331406 5.678961 3.118808 2.413260 1.429516 20 C 7.316119 7.443264 1.414153 2.467860 2.394817 21 C 6.253648 6.820926 2.428164 1.427672 2.382790 22 C 9.027806 9.140391 4.404568 4.973119 2.974243 23 C 11.160799 10.930882 6.304382 7.400058 4.927400 24 C 9.564920 9.039825 4.408065 6.014111 3.335668 25 C 10.743225 10.233510 5.671251 7.179209 4.485123 26 H 3.769837 4.104487 8.241171 7.126443 5.883264 27 H 0.989776 3.305486 7.037425 5.312928 6.025561 28 H 3.270352 0.972186 7.780704 7.399773 6.698985 29 H 6.640525 6.775620 0.977154 1.971318 3.595623 30 H 6.405032 7.401752 3.155217 0.969546 4.300029 31 H 10.691994 10.925438 6.350429 6.721347 4.862677 32 H 4.745207 5.946273 4.940680 3.047894 3.351971 33 H 6.144049 6.876593 4.978381 3.852340 2.589387 34 H 7.593129 7.040336 2.338792 4.184229 2.063218 35 H 4.502399 4.714025 3.119053 2.436292 2.074660 36 H 8.311480 8.532251 2.077620 3.071363 3.242475 37 H 6.857368 7.642193 3.314536 2.089791 2.912205 38 H 9.392820 8.623855 4.214054 6.131208 3.464954 39 H 11.504511 10.807216 6.419627 8.119074 5.345488 11 12 13 14 15 11 O 0.000000 12 O 3.577965 0.000000 13 O 6.553937 9.060606 0.000000 14 O 10.451617 12.163024 4.569613 0.000000 15 N 7.279008 9.004891 2.306863 4.061410 0.000000 16 N 8.405961 10.452400 2.284078 2.287030 2.334286 17 C 3.079171 5.684610 3.520086 7.476905 4.302451 18 C 6.323350 7.985991 2.798253 5.530037 1.471124 19 C 4.021468 6.157182 3.317490 7.187010 3.461083 20 C 6.313657 8.399011 2.951008 6.417330 2.563786 21 C 4.973717 7.477557 2.931302 7.150461 3.453799 22 C 7.270460 9.402336 1.224159 3.590980 1.398769 23 C 9.454316 11.159321 3.619755 1.218398 2.846171 24 C 8.364454 9.702210 3.548952 3.576542 1.383397 25 C 9.364278 10.723755 4.070336 2.396117 2.408687 26 H 2.981182 2.000372 7.877345 10.799248 8.054029 27 H 1.960953 2.996095 7.935867 11.858712 8.333522 28 H 5.198404 2.640708 9.517189 12.382962 8.898423 29 H 6.313560 8.181853 4.765265 8.287006 4.367170 30 H 5.422606 8.204913 4.431681 8.767057 5.236781 31 H 8.626157 10.882420 2.471059 2.482417 3.240687 32 H 2.560080 5.693726 4.113848 8.344274 5.176262 33 H 3.895292 6.525401 2.797355 6.677444 3.955915 34 H 6.888962 8.129093 3.844112 5.919325 2.052689 35 H 3.755410 5.510594 4.387865 8.108398 4.243046 36 H 7.155453 9.429683 2.748699 6.017700 2.634407 37 H 5.184155 8.012973 2.322847 6.820160 3.578794 38 H 8.505030 9.520079 4.384972 4.508701 2.081996 39 H 10.248349 11.363229 5.151950 2.704899 3.389625 16 17 18 19 20 16 N 0.000000 17 C 5.364009 0.000000 18 C 3.695315 3.560912 0.000000 19 C 5.082840 1.516977 2.349739 0.000000 20 C 4.408627 3.717283 1.545559 2.417445 0.000000 21 C 4.942843 2.534117 2.435888 1.538778 1.548924 22 C 1.378571 4.193603 2.476065 3.760634 3.103811 23 C 1.414725 6.449124 4.314496 6.042748 5.243878 24 C 2.675299 5.485294 2.469402 4.622773 3.682333 25 C 2.385908 6.432483 3.733585 5.763252 4.855988 26 H 9.152079 4.632964 7.279907 5.466466 7.847175 27 H 9.807578 4.508377 7.145899 4.935284 7.007109 28 H 10.766944 6.513309 7.710411 6.353633 8.121602 29 H 6.328427 4.496406 3.092855 3.117953 1.922382 30 H 6.546325 3.874838 4.236973 3.211662 2.910769 31 H 1.014318 5.644095 4.494510 5.580114 5.033753 32 H 6.159924 1.093992 4.362790 2.154247 4.172791 33 H 4.574689 1.091086 3.590283 2.149010 3.864341 34 H 4.385879 4.375148 1.094014 3.049329 2.144243 35 H 6.074560 2.157829 2.931243 1.098692 2.913515 36 H 4.055951 4.442820 2.202396 3.336153 1.097130 37 H 4.544514 2.596363 2.969538 2.182578 2.180170 38 H 3.757073 5.811083 2.581234 4.774802 3.825769 39 H 3.376931 7.388037 4.594296 6.680765 5.752848 21 22 23 24 25 21 C 0.000000 22 C 3.575811 0.000000 23 C 6.019410 2.518379 0.000000 24 C 4.749445 2.417926 2.429879 0.000000 25 C 5.858079 2.846246 1.455029 1.349341 0.000000 26 H 6.865853 8.236683 9.891462 8.780713 9.648269 27 H 5.800841 8.573197 10.779996 9.345756 10.483387 28 H 7.579154 9.650594 11.288955 9.394338 10.542817 29 H 2.307829 5.023295 7.104628 5.299537 6.559892 30 H 1.963380 5.245056 7.685688 6.506298 7.592787 31 H 5.364219 2.028869 2.072532 3.689529 3.306350 32 H 2.733007 4.971919 7.335633 6.429501 7.387416 33 H 2.839633 3.539232 5.731896 5.153024 5.923901 34 H 3.242740 3.338331 4.711709 2.460414 3.809598 35 H 2.158641 4.751800 6.937241 5.264908 6.493639 36 H 2.215007 2.896113 4.917843 3.712800 4.698789 37 H 1.090506 3.265791 5.778353 4.954264 5.884550 38 H 5.003020 3.358910 3.432220 1.084536 2.131246 39 H 6.833789 3.927849 2.187292 2.125524 1.081660 26 27 28 29 30 26 H 0.000000 27 H 3.592396 0.000000 28 H 4.212478 4.091755 0.000000 29 H 8.078084 6.475744 7.544069 0.000000 30 H 7.866691 5.911547 8.284718 2.482464 0.000000 31 H 9.473959 10.148875 11.397007 6.944999 6.831309 32 H 4.778719 4.008499 6.683652 4.643892 3.499685 33 H 5.235111 5.501451 7.469003 5.024575 4.295549 34 H 7.613422 7.483814 7.507258 3.176774 4.869860 35 H 5.161345 4.250882 5.434792 2.945020 3.375342 36 H 8.786420 7.946938 9.217225 2.581268 3.194682 37 H 7.188949 6.278573 8.397032 3.238347 2.191336 38 H 8.788449 9.284443 8.931684 5.142843 6.714622 39 H 10.331325 11.304974 11.045450 7.347575 8.562351 31 32 33 34 35 31 H 0.000000 32 H 6.341820 0.000000 33 H 4.732487 1.793120 0.000000 34 H 5.284191 5.180610 4.540788 0.000000 35 H 6.631105 2.542069 3.056930 3.303117 0.000000 36 H 4.600256 4.839499 4.377925 2.810968 3.954432 37 H 4.776483 2.687324 2.533809 3.945338 3.027909 38 H 4.770799 6.758636 5.666540 2.097645 5.208054 39 H 4.219964 8.371610 6.917738 4.470064 7.331925 36 37 38 39 36 H 0.000000 37 H 2.391189 0.000000 38 H 4.031640 5.419935 0.000000 39 H 5.614679 6.925018 2.487829 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.701338 -1.074770 -0.801185 2 15 0 -4.691640 -0.122695 0.868302 3 8 0 -3.077100 -0.337645 0.632762 4 8 0 -1.124851 -1.206438 -0.784197 5 8 0 -3.153156 -2.583151 -0.585410 6 8 0 -5.079566 1.031855 -0.151331 7 8 0 -4.779216 0.626934 2.273105 8 8 0 1.674804 3.236901 0.919862 9 8 0 0.180782 3.040497 -1.241195 10 8 0 1.127790 0.118454 0.523735 11 8 0 -3.316449 -0.289977 -1.908524 12 8 0 -5.381565 -1.438531 0.778100 13 8 0 3.222519 0.058262 -1.635180 14 8 0 6.740461 -2.230958 0.171729 15 7 0 3.482169 0.144891 0.655386 16 7 0 4.962294 -1.071016 -0.678664 17 6 0 -0.280495 -0.198344 -1.402680 18 6 0 2.247197 0.922415 0.841149 19 6 0 0.241558 0.788590 -0.375723 20 6 0 2.134511 2.235391 0.033592 21 6 0 1.047621 1.926723 -1.025917 22 6 0 3.840896 -0.270598 -0.631175 23 6 0 5.770639 -1.526288 0.389397 24 6 0 4.200672 -0.276713 1.759827 25 6 0 5.297164 -1.059412 1.683599 26 1 0 -4.047476 -2.593929 -0.163575 27 1 0 -4.650822 0.841597 -1.022903 28 1 0 -5.111835 0.024530 2.959851 29 1 0 0.968577 3.709515 0.437462 30 1 0 0.514060 3.547198 -1.997635 31 1 0 5.236027 -1.373917 -1.607191 32 1 0 -0.846578 0.327834 -2.176957 33 1 0 0.551636 -0.745589 -1.848268 34 1 0 2.228918 1.188051 1.902267 35 1 0 -0.594148 1.225829 0.187784 36 1 0 3.093406 2.519232 -0.417682 37 1 0 1.511969 1.596715 -1.955799 38 1 0 3.816168 0.079296 2.709370 39 1 0 5.839321 -1.361730 2.569408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3775313 0.0838214 0.0789890 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2824.0977356448 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45975058 A.U. after 11 cycles Convg = 0.6240D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000818865 RMS 0.000089496 Step number 67 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 8.32D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00155 0.00309 0.00354 0.00475 0.00504 Eigenvalues --- 0.00561 0.00911 0.01097 0.01170 0.01467 Eigenvalues --- 0.01488 0.01799 0.02505 0.02603 0.02642 Eigenvalues --- 0.02683 0.02801 0.02835 0.02970 0.03426 Eigenvalues --- 0.03689 0.03990 0.04249 0.04655 0.05254 Eigenvalues --- 0.05404 0.05514 0.05747 0.05899 0.06033 Eigenvalues --- 0.06410 0.06671 0.07062 0.07640 0.08012 Eigenvalues --- 0.08648 0.10581 0.11952 0.13998 0.14255 Eigenvalues --- 0.14560 0.14761 0.15139 0.15530 0.15936 Eigenvalues --- 0.15995 0.16014 0.16066 0.16312 0.16413 Eigenvalues --- 0.16784 0.16991 0.17212 0.17928 0.18460 Eigenvalues --- 0.19838 0.19990 0.21141 0.21641 0.22434 Eigenvalues --- 0.22742 0.23291 0.23539 0.23747 0.24642 Eigenvalues --- 0.24929 0.25009 0.25474 0.26932 0.27954 Eigenvalues --- 0.28662 0.30907 0.31506 0.33656 0.33839 Eigenvalues --- 0.34222 0.34316 0.34429 0.34792 0.36150 Eigenvalues --- 0.37501 0.38797 0.41590 0.43508 0.45519 Eigenvalues --- 0.47978 0.48541 0.49196 0.50859 0.51182 Eigenvalues --- 0.51781 0.52443 0.53672 0.55574 0.57329 Eigenvalues --- 0.61037 0.61293 0.63532 0.65347 0.72196 Eigenvalues --- 0.77227 0.77699 0.82130 0.87451 0.93535 Eigenvalues --- 0.94530 0.95219 0.99374 0.99834 1.01758 Eigenvalues --- 1.327801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.389 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.59237 -0.58311 0.35387 -0.05037 -0.37868 DIIS coeff's: 0.24387 -0.18734 0.08595 -0.03611 0.01196 DIIS coeff's: -0.00039 -0.10796 0.12830 -0.07237 Cosine: 0.786 > 0.500 Length: 1.738 GDIIS step was calculated using 14 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.01164659 RMS(Int)= 0.00006456 Iteration 2 RMS(Cart)= 0.00011031 RMS(Int)= 0.00001090 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12848 -0.00027 -0.00152 -0.00013 -0.00165 3.12684 R2 2.98967 -0.00082 -0.00092 -0.00059 -0.00151 2.98816 R3 3.00336 -0.00012 0.00092 0.00008 0.00100 3.00437 R4 2.81592 0.00018 0.00065 0.00011 0.00076 2.81668 R5 3.10998 0.00013 0.00172 0.00031 0.00203 3.11200 R6 3.00171 -0.00009 -0.00015 -0.00027 -0.00043 3.00128 R7 3.01356 0.00018 -0.00023 0.00028 0.00005 3.01361 R8 2.81281 -0.00012 -0.00026 -0.00006 -0.00032 2.81249 R9 2.74610 0.00000 -0.00037 0.00010 -0.00027 2.74583 R10 1.86870 -0.00037 -0.00108 -0.00018 -0.00126 1.86744 R11 1.87041 0.00025 0.00125 -0.00003 0.00122 1.87163 R12 1.83717 -0.00002 -0.00013 0.00006 -0.00007 1.83710 R13 2.67236 0.00004 0.00037 0.00004 0.00042 2.67278 R14 1.84655 0.00002 0.00007 -0.00004 0.00004 1.84659 R15 2.69791 -0.00000 -0.00062 0.00026 -0.00036 2.69755 R16 1.83218 -0.00003 -0.00008 0.00002 -0.00006 1.83212 R17 2.67259 -0.00001 0.00079 -0.00013 0.00065 2.67325 R18 2.70139 0.00005 -0.00019 0.00023 0.00003 2.70143 R19 2.31333 0.00001 -0.00021 0.00003 -0.00018 2.31315 R20 2.30244 -0.00002 0.00001 -0.00001 0.00000 2.30244 R21 2.78002 0.00004 -0.00107 0.00029 -0.00078 2.77924 R22 2.64329 0.00004 0.00056 -0.00005 0.00051 2.64380 R23 2.61424 -0.00006 0.00003 -0.00007 -0.00003 2.61421 R24 2.60512 -0.00007 0.00011 -0.00008 0.00003 2.60515 R25 2.67344 -0.00001 -0.00003 0.00003 0.00000 2.67345 R26 1.91678 -0.00003 -0.00004 0.00001 -0.00003 1.91675 R27 2.86667 0.00000 -0.00019 0.00005 -0.00014 2.86653 R28 2.06735 0.00001 -0.00004 0.00001 -0.00003 2.06731 R29 2.06185 -0.00000 0.00014 -0.00004 0.00009 2.06195 R30 2.92068 0.00001 -0.00014 0.00008 -0.00005 2.92063 R31 2.06739 -0.00000 0.00003 0.00001 0.00004 2.06743 R32 2.90787 -0.00003 -0.00058 0.00021 -0.00038 2.90749 R33 2.07623 -0.00002 0.00008 -0.00013 -0.00006 2.07617 R34 2.92704 -0.00000 -0.00029 0.00001 -0.00028 2.92676 R35 2.07327 0.00000 0.00011 -0.00006 0.00005 2.07333 R36 2.06076 -0.00005 0.00004 -0.00006 -0.00002 2.06074 R37 2.74961 -0.00004 -0.00003 -0.00001 -0.00005 2.74956 R38 2.54989 0.00000 -0.00002 0.00001 -0.00001 2.54987 R39 2.04948 -0.00003 -0.00006 0.00002 -0.00003 2.04944 R40 2.04404 -0.00003 -0.00005 0.00001 -0.00005 2.04399 A1 1.82754 0.00006 0.00151 -0.00031 0.00120 1.82874 A2 1.81363 0.00018 0.00025 -0.00010 0.00013 1.81376 A3 1.89175 -0.00029 -0.00052 0.00008 -0.00046 1.89128 A4 1.77505 -0.00008 0.00057 -0.00042 0.00016 1.77521 A5 2.05234 0.00010 -0.00004 0.00046 0.00043 2.05277 A6 2.07531 0.00006 -0.00132 0.00016 -0.00118 2.07413 A7 1.81590 -0.00008 -0.00048 0.00049 0.00001 1.81591 A8 1.81455 0.00001 0.00002 0.00013 0.00017 1.81472 A9 1.90773 0.00011 -0.00146 -0.00008 -0.00154 1.90619 A10 1.78277 0.00000 -0.00136 -0.00051 -0.00187 1.78090 A11 2.08340 0.00000 0.00250 -0.00020 0.00229 2.08569 A12 2.03028 -0.00006 0.00046 0.00024 0.00069 2.03097 A13 1.98755 0.00008 -0.00358 -0.00012 -0.00370 1.98385 A14 2.11377 -0.00007 0.00202 -0.00004 0.00198 2.11576 A15 1.90219 -0.00005 -0.00172 -0.00025 -0.00196 1.90023 A16 1.89626 -0.00003 -0.00208 0.00016 -0.00192 1.89434 A17 1.92814 -0.00006 -0.00044 -0.00002 -0.00045 1.92769 A18 1.84220 0.00008 0.00000 0.00018 0.00019 1.84239 A19 1.89298 -0.00002 0.00012 0.00016 0.00028 1.89327 A20 1.94489 0.00001 -0.00091 0.00000 -0.00100 1.94388 A21 2.08108 -0.00001 -0.00011 0.00001 -0.00010 2.08098 A22 2.09009 0.00002 0.00002 0.00003 0.00004 2.09013 A23 2.10666 -0.00000 -0.00002 0.00003 0.00002 2.10668 A24 2.24673 -0.00001 0.00011 -0.00001 0.00010 2.24683 A25 2.00914 0.00001 -0.00006 0.00003 -0.00004 2.00910 A26 2.02729 -0.00000 -0.00005 -0.00002 -0.00007 2.02722 A27 1.94246 0.00000 0.00050 -0.00009 0.00041 1.94287 A28 1.91158 -0.00000 0.00005 0.00010 0.00015 1.91173 A29 1.84316 0.00001 -0.00014 -0.00009 -0.00023 1.84293 A30 1.92228 -0.00002 0.00064 -0.00032 0.00032 1.92260 A31 1.91805 0.00000 -0.00089 0.00020 -0.00069 1.91736 A32 1.92499 0.00001 -0.00021 0.00022 0.00001 1.92500 A33 1.91311 0.00007 -0.00097 0.00024 -0.00072 1.91238 A34 1.88382 -0.00003 -0.00041 0.00007 -0.00037 1.88346 A35 1.92036 -0.00002 0.00059 -0.00012 0.00048 1.92084 A36 2.03110 -0.00005 0.00065 -0.00031 0.00035 2.03145 A37 1.83883 0.00000 0.00063 -0.00013 0.00049 1.83932 A38 1.87476 0.00003 -0.00041 0.00025 -0.00016 1.87460 A39 1.91168 -0.00002 -0.00087 0.00002 -0.00083 1.91085 A40 1.86277 -0.00000 -0.00113 0.00025 -0.00093 1.86184 A41 1.91283 0.00002 0.00108 -0.00000 0.00109 1.91392 A42 1.95565 0.00003 0.00022 0.00003 0.00027 1.95592 A43 1.92235 0.00000 0.00038 -0.00002 0.00035 1.92270 A44 1.89739 -0.00003 0.00031 -0.00027 0.00004 1.89743 A45 1.87326 0.00002 -0.00089 0.00023 -0.00066 1.87260 A46 1.91954 -0.00004 -0.00040 -0.00008 -0.00048 1.91906 A47 1.93765 0.00001 0.00079 -0.00036 0.00043 1.93808 A48 1.81242 0.00003 -0.00012 0.00008 -0.00006 1.81236 A49 1.95085 -0.00002 0.00042 -0.00002 0.00041 1.95126 A50 1.96437 0.00001 0.00008 0.00018 0.00027 1.96464 A51 1.89935 -0.00000 0.00045 0.00001 0.00047 1.89982 A52 1.95383 -0.00001 0.00002 0.00008 0.00011 1.95394 A53 1.94555 0.00001 0.00066 -0.00007 0.00058 1.94613 A54 1.79871 -0.00001 -0.00095 -0.00006 -0.00105 1.79766 A55 1.93856 0.00001 -0.00018 0.00007 -0.00011 1.93845 A56 1.92281 0.00000 -0.00011 -0.00003 -0.00013 1.92268 A57 2.14721 0.00002 0.00020 -0.00004 0.00016 2.14737 A58 2.13961 -0.00002 0.00003 0.00002 0.00005 2.13966 A59 1.99629 0.00000 -0.00024 0.00002 -0.00022 1.99607 A60 2.10140 -0.00001 -0.00001 -0.00003 -0.00004 2.10136 A61 2.21868 -0.00000 -0.00006 0.00003 -0.00003 2.21865 A62 1.96311 0.00002 0.00007 -0.00000 0.00007 1.96317 A63 2.15763 -0.00000 0.00005 -0.00000 0.00004 2.15768 A64 1.99853 0.00000 -0.00002 0.00002 0.00001 1.99853 A65 2.12700 -0.00000 -0.00003 -0.00002 -0.00005 2.12695 A66 2.09532 -0.00000 -0.00001 -0.00001 -0.00002 2.09530 A67 2.06648 0.00000 0.00005 0.00000 0.00005 2.06653 A68 2.12135 -0.00000 -0.00004 0.00000 -0.00004 2.12132 D1 -3.11540 0.00004 -0.01702 -0.00025 -0.01727 -3.13267 D2 -1.25968 0.00003 -0.01580 -0.00084 -0.01665 -1.27633 D3 0.96358 0.00005 -0.01760 -0.00066 -0.01825 0.94534 D4 -1.64385 0.00021 0.00035 -0.00022 0.00013 -1.64373 D5 2.75517 0.00002 -0.00055 0.00012 -0.00043 2.75474 D6 0.45656 -0.00006 0.00077 -0.00007 0.00071 0.45727 D7 0.78674 -0.00004 0.00801 0.00019 0.00821 0.79495 D8 2.68165 0.00005 0.00991 -0.00032 0.00959 2.69124 D9 -1.31698 0.00016 0.00939 0.00006 0.00943 -1.30754 D10 -1.25541 0.00011 0.00660 0.00034 0.00694 -1.24846 D11 -3.11592 0.00014 0.00822 0.00069 0.00890 -3.10702 D12 0.98834 0.00013 0.00846 0.00037 0.00882 0.99716 D13 0.77965 0.00021 0.02576 0.00042 0.02621 0.80586 D14 2.66387 0.00020 0.02525 0.00054 0.02577 2.68963 D15 -1.35187 0.00013 0.02649 0.00025 0.02674 -1.32514 D16 -1.87394 0.00010 0.00396 0.00799 0.01195 -1.86199 D17 2.52400 0.00018 0.00492 0.00759 0.01250 2.53650 D18 0.22409 0.00022 0.00242 0.00812 0.01054 0.23462 D19 1.70712 -0.00007 0.00494 -0.00263 0.00231 1.70942 D20 -0.42262 -0.00005 0.00376 -0.00224 0.00152 -0.42109 D21 -2.49536 -0.00006 0.00405 -0.00249 0.00156 -2.49380 D22 -2.34301 -0.00003 -0.00844 0.00249 -0.00594 -2.34894 D23 -0.38223 -0.00001 -0.00924 0.00267 -0.00658 -0.38882 D24 1.80344 -0.00002 -0.00886 0.00259 -0.00627 1.79716 D25 -2.65620 0.00001 0.00471 -0.00335 0.00134 -2.65486 D26 1.65042 0.00003 0.00558 -0.00333 0.00227 1.65269 D27 -0.51227 0.00003 0.00522 -0.00330 0.00192 -0.51035 D28 -2.27261 0.00003 -0.00833 0.00161 -0.00672 -2.27933 D29 -0.04449 -0.00001 -0.00847 0.00143 -0.00703 -0.05152 D30 1.99624 0.00000 -0.00887 0.00170 -0.00717 1.98907 D31 2.44339 0.00004 0.00980 -0.00127 0.00853 2.45192 D32 0.32273 0.00002 0.01072 -0.00147 0.00923 0.33196 D33 -1.72899 0.00004 0.01042 -0.00129 0.00913 -1.71986 D34 1.14936 -0.00000 -0.00053 0.00051 -0.00002 1.14934 D35 -0.99373 0.00002 0.00034 0.00045 0.00080 -0.99293 D36 -3.06816 0.00001 0.00003 0.00042 0.00044 -3.06772 D37 -1.88204 -0.00001 0.00062 -0.00017 0.00044 -1.88160 D38 2.25805 0.00001 0.00148 -0.00023 0.00126 2.25931 D39 0.18362 0.00000 0.00118 -0.00027 0.00090 0.18452 D40 0.08958 -0.00001 0.00033 -0.00050 -0.00016 0.08942 D41 -3.06520 -0.00004 -0.00039 0.00003 -0.00037 -3.06556 D42 3.11992 0.00000 -0.00082 0.00020 -0.00063 3.11929 D43 -0.03487 -0.00003 -0.00155 0.00072 -0.00083 -0.03570 D44 3.07017 0.00001 -0.00039 0.00005 -0.00035 3.06982 D45 -0.07850 0.00001 -0.00042 0.00010 -0.00033 -0.07883 D46 0.04041 -0.00000 0.00078 -0.00065 0.00013 0.04054 D47 -3.10826 0.00000 0.00075 -0.00060 0.00015 -3.10811 D48 3.14063 0.00001 0.00103 0.00035 0.00138 -3.14118 D49 0.01216 0.00003 0.00175 -0.00017 0.00158 0.01374 D50 -0.00652 -0.00001 -0.00110 0.00032 -0.00078 -0.00730 D51 -3.13499 0.00002 -0.00037 -0.00020 -0.00058 -3.13557 D52 -3.13614 -0.00005 -0.00159 -0.00009 -0.00168 -3.13781 D53 0.00710 -0.00001 -0.00096 -0.00045 -0.00141 0.00569 D54 0.01106 -0.00003 0.00055 -0.00005 0.00050 0.01156 D55 -3.12889 0.00000 0.00118 -0.00042 0.00076 -3.12812 D56 1.15561 0.00003 0.00352 0.00141 0.00495 1.16056 D57 -3.06385 0.00003 0.00169 0.00175 0.00343 -3.06042 D58 -0.94942 0.00002 0.00248 0.00142 0.00391 -0.94551 D59 -3.00405 0.00002 0.00437 0.00126 0.00564 -2.99841 D60 -0.94033 0.00002 0.00254 0.00160 0.00412 -0.93621 D61 1.17411 0.00001 0.00333 0.00126 0.00460 1.17870 D62 -0.87984 0.00002 0.00394 0.00146 0.00541 -0.87443 D63 1.18388 0.00002 0.00211 0.00180 0.00389 1.18777 D64 -2.98487 0.00001 0.00290 0.00146 0.00437 -2.98051 D65 1.78631 -0.00003 0.00185 -0.00075 0.00110 1.78740 D66 -0.24630 -0.00000 0.00274 -0.00080 0.00195 -0.24435 D67 -2.36836 -0.00002 0.00250 -0.00106 0.00144 -2.36692 D68 -2.33859 -0.00000 0.00069 -0.00060 0.00009 -2.33850 D69 1.91199 0.00002 0.00159 -0.00064 0.00095 1.91293 D70 -0.21007 0.00001 0.00134 -0.00090 0.00044 -0.20963 D71 -0.28379 -0.00001 0.00159 -0.00078 0.00082 -0.28297 D72 -2.31639 0.00002 0.00249 -0.00082 0.00167 -2.31472 D73 1.84473 -0.00000 0.00224 -0.00108 0.00116 1.84590 D74 -2.53383 0.00001 -0.00810 0.00085 -0.00725 -2.54108 D75 -0.45735 -0.00001 -0.00837 0.00091 -0.00745 -0.46480 D76 1.60123 -0.00001 -0.00912 0.00088 -0.00824 1.59299 D77 1.65683 0.00002 -0.00645 0.00065 -0.00580 1.65102 D78 -2.54988 0.00000 -0.00671 0.00071 -0.00600 -2.55588 D79 -0.49130 0.00000 -0.00747 0.00068 -0.00679 -0.49809 D80 -0.47195 0.00002 -0.00729 0.00084 -0.00645 -0.47840 D81 1.60453 -0.00001 -0.00755 0.00090 -0.00665 1.59788 D82 -2.62007 -0.00001 -0.00830 0.00087 -0.00744 -2.62751 D83 0.45483 -0.00001 0.00466 -0.00036 0.00431 0.45914 D84 -1.58337 0.00000 0.00467 -0.00037 0.00429 -1.57907 D85 2.63022 -0.00001 0.00545 -0.00041 0.00505 2.63527 D86 2.45472 -0.00000 0.00340 -0.00009 0.00331 2.45802 D87 0.41651 0.00002 0.00341 -0.00010 0.00330 0.41981 D88 -1.65309 0.00001 0.00419 -0.00014 0.00405 -1.64904 D89 -1.71546 -0.00000 0.00387 0.00004 0.00391 -1.71155 D90 2.52952 0.00002 0.00388 0.00003 0.00390 2.53342 D91 0.45992 0.00001 0.00466 -0.00001 0.00465 0.46457 D92 3.13911 0.00002 0.00064 0.00015 0.00079 3.13990 D93 -0.01078 0.00003 0.00028 0.00016 0.00044 -0.01033 D94 -0.00426 -0.00002 -0.00003 0.00054 0.00051 -0.00375 D95 3.12904 -0.00001 -0.00040 0.00056 0.00016 3.12920 D96 -0.01886 0.00002 0.00008 -0.00004 0.00004 -0.01883 D97 3.13129 0.00001 0.00045 -0.00006 0.00040 3.13169 D98 3.13031 0.00002 0.00011 -0.00010 0.00001 3.13032 D99 -0.00272 0.00001 0.00049 -0.00011 0.00037 -0.00235 Item Value Threshold Converged? Maximum Force 0.000819 0.002500 YES RMS Force 0.000089 0.001667 YES Maximum Displacement 0.046984 0.010000 NO RMS Displacement 0.011630 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.763584 0.000000 3 O 1.654652 1.646801 0.000000 4 O 1.581268 4.076520 2.563812 0.000000 5 O 1.589843 3.253522 2.555629 2.459399 0.000000 6 O 3.234470 1.588209 2.550244 4.574374 4.124397 7 O 4.080250 1.594732 2.554143 5.106694 4.603958 8 O 6.373709 7.184196 5.946997 5.516099 7.704307 9 O 5.040850 6.165023 5.052702 4.462969 6.568183 10 O 4.228581 5.844176 4.240884 2.924663 5.185730 11 O 1.490523 3.087934 2.552145 2.628129 2.652415 12 O 3.131270 1.488307 2.557422 4.544932 2.864695 13 O 6.104406 8.312590 6.722182 4.623635 6.997563 14 O 9.577885 11.664588 10.024482 8.005820 9.947748 15 N 6.477370 8.190154 6.586669 5.021788 7.290158 16 N 7.681451 9.838956 8.194747 6.107495 8.275048 17 C 2.644583 4.956547 3.462962 1.453032 3.822436 18 C 5.586757 7.020734 5.480851 4.309655 6.597870 19 C 3.511348 5.166721 3.651036 2.452526 4.790714 20 C 5.919830 7.263581 5.844096 4.811044 7.181341 21 C 4.808527 6.373670 4.991267 3.820182 6.179679 22 C 6.607784 8.676427 7.046839 5.070782 7.382239 23 C 8.581662 10.583824 8.944887 7.017448 9.055906 24 C 7.411953 8.949285 7.373001 5.982639 8.063820 25 C 8.385545 10.080365 8.481396 6.892364 8.892877 26 H 2.126184 2.766672 2.583679 3.294516 0.988204 27 H 2.736420 2.122156 2.580470 4.075605 3.761463 28 H 4.596441 2.138106 3.107725 5.606960 4.823783 29 H 6.151678 6.833988 5.722183 5.477669 7.588115 30 H 5.753027 6.966688 5.906890 5.168716 7.278891 31 H 8.003181 10.324863 8.689732 6.436302 8.559721 32 H 2.703439 4.915028 3.649559 2.090717 4.042541 33 H 3.432788 5.933600 4.415511 2.038183 4.322902 34 H 6.059991 7.120210 5.666069 4.918301 7.025703 35 H 3.275545 4.364893 2.971783 2.671452 4.654996 36 H 6.832274 8.314699 6.882773 5.643818 8.070939 37 H 5.123579 7.022770 5.616162 4.024386 6.414317 38 H 7.495048 8.715681 7.215801 6.189998 8.158740 39 H 9.194594 10.754283 9.190846 7.740502 9.617607 6 7 8 9 10 6 O 0.000000 7 O 2.474280 0.000000 8 O 7.155883 7.077019 0.000000 9 O 5.702703 6.524086 2.635212 0.000000 10 O 6.303620 6.196335 3.190922 3.544164 0.000000 11 O 2.797149 4.510341 6.730736 4.874656 5.088738 12 O 2.658099 2.620371 8.456154 7.409926 6.712541 13 O 8.478469 8.934782 4.361837 4.277597 3.008090 14 O 12.263650 12.076675 7.491246 8.533063 6.093168 15 N 8.635312 8.444970 3.590725 4.783621 2.357544 16 N 10.267547 10.338555 5.649383 6.330854 4.190038 17 C 5.088566 5.864351 4.581052 3.272445 2.406470 18 C 7.380858 7.184019 2.385087 3.619223 1.414621 19 C 5.314033 5.678768 3.114559 2.413350 1.429533 20 C 7.291803 7.437586 1.414373 2.467672 2.394747 21 C 6.227655 6.813286 2.427811 1.427480 2.381819 22 C 9.018784 9.154962 4.404182 4.972856 2.973382 23 C 11.156666 10.952066 6.304205 7.400025 4.926095 24 C 9.557571 9.055902 4.407872 6.014601 3.334829 25 C 10.738414 10.253362 5.671182 7.179550 4.483988 26 H 3.781324 4.117320 8.236689 7.123829 5.891018 27 H 0.990424 3.308732 7.030802 5.302707 6.030701 28 H 3.271502 0.972151 7.764224 7.383150 6.712810 29 H 6.610197 6.758629 0.977173 1.973281 3.599275 30 H 6.369008 7.382807 3.159009 0.969514 4.300264 31 H 10.686726 10.944841 6.350144 6.720933 4.861622 32 H 4.718359 5.936315 4.935616 3.042512 3.351232 33 H 6.122809 6.875239 4.978461 3.850741 2.585579 34 H 7.578960 7.045644 2.337724 4.184828 2.063869 35 H 4.488828 4.711492 3.109288 2.438324 2.075430 36 H 8.285515 8.525924 2.078132 3.069697 3.242283 37 H 6.831761 7.635741 3.315252 2.090020 2.907196 38 H 9.384924 8.638179 4.213980 6.132030 3.464457 39 H 11.500835 10.828283 6.419715 8.119535 5.344224 11 12 13 14 15 11 O 0.000000 12 O 3.562110 0.000000 13 O 6.570082 9.079759 0.000000 14 O 10.467390 12.194516 4.569555 0.000000 15 N 7.288353 9.022641 2.307125 4.061421 0.000000 16 N 8.422579 10.479729 2.284041 2.287010 2.334365 17 C 3.081612 5.684802 3.534050 7.488218 4.309216 18 C 6.328349 7.995992 2.798289 5.529601 1.470712 19 C 4.026438 6.160188 3.323427 7.190160 3.462646 20 C 6.316055 8.398530 2.950629 6.417574 2.563692 21 C 4.976877 7.474639 2.932421 7.151172 3.454018 22 C 7.284726 9.423979 1.224064 3.591019 1.399041 23 C 9.468782 11.187956 3.619741 1.218400 2.846172 24 C 8.372285 9.722222 3.549123 3.576501 1.383379 25 C 9.374658 10.748850 4.070434 2.396080 2.408695 26 H 2.975340 2.016809 7.894803 10.821349 8.066501 27 H 1.939847 2.986060 7.936566 11.864140 8.336552 28 H 5.183649 2.642135 9.530078 12.409163 8.911942 29 H 6.311694 8.170883 4.765603 8.287236 4.367750 30 H 5.421081 8.190744 4.429128 8.765925 5.236585 31 H 8.645257 10.911364 2.471027 2.482313 3.240799 32 H 2.563661 5.688222 4.125221 8.354126 5.181061 33 H 3.896482 6.527212 2.814952 6.690951 3.964626 34 H 6.889936 8.135959 3.844310 5.919481 2.052723 35 H 3.762783 5.511876 4.392385 8.108618 4.241033 36 H 7.159648 9.430319 2.747803 6.018848 2.634971 37 H 5.189804 8.011730 2.321331 6.818895 3.576793 38 H 8.509242 9.536424 4.385186 4.508617 2.081971 39 H 10.257343 11.388817 5.152018 2.704883 3.389587 16 17 18 19 20 16 N 0.000000 17 C 5.376929 0.000000 18 C 3.694988 3.562963 0.000000 19 C 5.087251 1.516902 2.349233 0.000000 20 C 4.408306 3.718220 1.545530 2.416166 0.000000 21 C 4.943582 2.534123 2.435692 1.538578 1.548777 22 C 1.378587 4.205194 2.475863 3.764830 3.103491 23 C 1.414728 6.459738 4.314067 6.045669 5.243974 24 C 2.675334 5.490451 2.469057 4.623036 3.682671 25 C 2.385942 6.439720 3.733209 5.764420 4.856345 26 H 9.173468 4.632981 7.286462 5.469559 7.849324 27 H 9.811736 4.496931 7.147647 4.933684 7.002339 28 H 10.788257 6.509626 7.716928 6.352247 8.115444 29 H 6.328319 4.494571 3.094530 3.117107 1.922718 30 H 6.544429 3.871573 4.237830 3.211496 2.911779 31 H 1.014301 5.658829 4.494239 5.585447 5.033513 32 H 6.170743 1.093975 4.363460 2.154400 4.171873 33 H 4.590470 1.091135 3.593453 2.148480 3.868110 34 H 4.386001 4.373936 1.094036 3.046250 2.144112 35 H 6.076538 2.157993 2.927239 1.098661 2.908658 36 H 4.055814 4.446588 2.202684 3.336201 1.097156 37 H 4.543053 2.598137 2.967167 2.182320 2.179938 38 H 3.757096 5.813109 2.581038 4.773365 3.826328 39 H 3.376950 7.394023 4.593892 6.681127 5.753369 21 22 23 24 25 21 C 0.000000 22 C 3.576448 0.000000 23 C 6.019996 2.518456 0.000000 24 C 4.749557 2.418157 2.429841 0.000000 25 C 5.858404 2.846441 1.455005 1.349336 0.000000 26 H 6.866967 8.254084 9.911643 8.792742 9.663982 27 H 5.793495 8.575731 10.785143 9.350355 10.488872 28 H 7.571200 9.666652 11.312571 9.411200 10.564358 29 H 2.309003 5.023525 7.104820 5.300326 6.560460 30 H 1.963375 5.243348 7.684681 6.506795 7.592847 31 H 5.365239 2.028844 2.072477 3.689542 3.306324 32 H 2.731625 4.981057 7.344542 6.433150 7.393133 33 H 2.841023 3.553682 5.744810 5.160005 5.933109 34 H 3.241890 3.338533 4.711852 2.460659 3.809836 35 H 2.158473 4.753556 6.937035 5.260924 6.490825 36 H 2.215088 2.895884 4.918743 3.714233 4.700269 37 H 1.090497 3.263928 5.776865 4.952364 5.882851 38 H 5.002890 3.359145 3.432149 1.084518 2.131197 39 H 6.834006 3.928016 2.187282 2.125477 1.081635 26 27 28 29 30 26 H 0.000000 27 H 3.592054 0.000000 28 H 4.223789 4.093483 0.000000 29 H 8.075407 6.470158 7.525863 0.000000 30 H 7.862717 5.897294 8.265884 2.486602 0.000000 31 H 9.497645 10.152545 11.419135 6.944900 6.828889 32 H 4.778183 3.992040 6.673914 4.640008 3.493785 33 H 5.233662 5.487513 7.467945 5.025740 4.293719 34 H 7.616250 7.485759 7.511348 3.177930 4.871273 35 H 5.164932 4.257127 5.429553 2.940514 3.377454 36 H 8.790736 7.940525 9.211072 2.579585 3.194041 37 H 7.190997 6.269225 8.390738 3.240213 2.191540 38 H 8.796343 9.289233 8.946035 5.144013 6.716019 39 H 10.345969 11.311076 11.068276 7.348275 8.562831 31 32 33 34 35 31 H 0.000000 32 H 6.354689 0.000000 33 H 4.750266 1.793154 0.000000 34 H 5.284319 5.178385 4.541311 0.000000 35 H 6.634696 2.544298 3.056476 3.294976 0.000000 36 H 4.600070 4.840845 4.385657 2.811552 3.950634 37 H 4.775459 2.688789 2.536364 3.943071 3.028980 38 H 4.770800 6.759538 5.670266 2.098006 5.201675 39 H 4.219914 8.376323 6.925582 4.470294 7.327930 36 37 38 39 36 H 0.000000 37 H 2.392088 0.000000 38 H 4.033405 5.418011 0.000000 39 H 5.616535 6.923310 2.487721 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.705626 -1.087333 -0.786743 2 15 0 -4.696032 -0.109143 0.862143 3 8 0 -3.080814 -0.343603 0.642933 4 8 0 -1.129773 -1.217288 -0.772427 5 8 0 -3.155875 -2.595578 -0.562975 6 8 0 -5.062205 1.040692 -0.170429 7 8 0 -4.788171 0.655918 2.258339 8 8 0 1.663841 3.231885 0.909218 9 8 0 0.173578 3.023856 -1.254155 10 8 0 1.133983 0.109509 0.519344 11 8 0 -3.324663 -0.309451 -1.897306 12 8 0 -5.396959 -1.419423 0.778919 13 8 0 3.230104 0.055940 -1.637508 14 8 0 6.756864 -2.212833 0.177834 15 7 0 3.487381 0.149267 0.653327 16 7 0 4.974996 -1.061834 -0.676896 17 6 0 -0.285470 -0.213084 -1.396950 18 6 0 2.248701 0.920770 0.836221 19 6 0 0.241317 0.777097 -0.375664 20 6 0 2.129161 2.230843 0.024998 21 6 0 1.043330 1.913777 -1.032901 22 6 0 3.849261 -0.267333 -0.632286 23 6 0 5.783959 -1.511653 0.393009 24 6 0 4.206776 -0.266713 1.759297 25 6 0 5.307001 -1.044405 1.685770 26 1 0 -4.052539 -2.603271 -0.147666 27 1 0 -4.646787 0.824258 -1.043082 28 1 0 -5.123014 0.060790 2.950278 29 1 0 0.958786 3.703249 0.423854 30 1 0 0.504197 3.526462 -2.014442 31 1 0 5.250800 -1.365914 -1.604405 32 1 0 -0.852372 0.310665 -2.172251 33 1 0 0.544867 -0.763599 -1.841978 34 1 0 2.227929 1.189364 1.896570 35 1 0 -0.591394 1.215373 0.191400 36 1 0 3.086363 2.518729 -0.427372 37 1 0 1.508767 1.579465 -1.960688 38 1 0 3.819687 0.089386 2.707734 39 1 0 5.849435 -1.342626 2.572767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3793864 0.0836454 0.0788403 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2823.9170989986 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45975047 A.U. after 10 cycles Convg = 0.7242D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001092513 RMS 0.000130817 Step number 68 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.30D-02 RLast= 7.23D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00150 0.00307 0.00359 0.00451 0.00523 Eigenvalues --- 0.00561 0.00869 0.01107 0.01167 0.01438 Eigenvalues --- 0.01495 0.01803 0.02504 0.02602 0.02642 Eigenvalues --- 0.02682 0.02791 0.02833 0.02953 0.03231 Eigenvalues --- 0.03560 0.04025 0.04249 0.04653 0.05247 Eigenvalues --- 0.05417 0.05492 0.05757 0.05904 0.06031 Eigenvalues --- 0.06421 0.06662 0.06881 0.07646 0.07999 Eigenvalues --- 0.08660 0.10591 0.11954 0.13887 0.14375 Eigenvalues --- 0.14525 0.14722 0.15189 0.15556 0.15927 Eigenvalues --- 0.15997 0.16013 0.16082 0.16333 0.16410 Eigenvalues --- 0.16798 0.17111 0.17295 0.17971 0.18447 Eigenvalues --- 0.19804 0.20037 0.21138 0.21617 0.22437 Eigenvalues --- 0.22774 0.23079 0.23714 0.23869 0.24658 Eigenvalues --- 0.24863 0.24959 0.25471 0.26923 0.28078 Eigenvalues --- 0.28674 0.30904 0.31762 0.33658 0.33832 Eigenvalues --- 0.34229 0.34322 0.34427 0.34782 0.36173 Eigenvalues --- 0.37482 0.38796 0.41564 0.43425 0.45250 Eigenvalues --- 0.47909 0.48541 0.49205 0.50903 0.51218 Eigenvalues --- 0.51749 0.52473 0.53809 0.55912 0.57265 Eigenvalues --- 0.61019 0.61124 0.62398 0.64934 0.69233 Eigenvalues --- 0.76827 0.77636 0.80342 0.85231 0.93535 Eigenvalues --- 0.94625 0.95207 0.98885 0.99640 1.01799 Eigenvalues --- 1.322371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.653 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.24299 0.07692 -0.64160 0.51393 -0.19167 DIIS coeff's: 0.10166 0.03254 -0.12669 0.01168 -0.03239 DIIS coeff's: 0.08877 -0.00063 -0.14443 0.15199 -0.08308 Cosine: 0.562 > 0.500 Length: 0.772 GDIIS step was calculated using 15 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.00613850 RMS(Int)= 0.00001581 Iteration 2 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12684 0.00013 -0.00051 -0.00015 -0.00066 3.12618 R2 2.98816 -0.00053 -0.00027 -0.00035 -0.00062 2.98754 R3 3.00437 -0.00026 0.00028 0.00014 0.00042 3.00479 R4 2.81668 0.00005 0.00002 -0.00002 -0.00000 2.81668 R5 3.11200 0.00038 0.00024 0.00029 0.00053 3.11253 R6 3.00128 -0.00030 -0.00017 -0.00016 -0.00033 3.00095 R7 3.01361 0.00024 -0.00005 0.00024 0.00019 3.01380 R8 2.81249 -0.00005 -0.00021 -0.00010 -0.00031 2.81218 R9 2.74583 0.00003 -0.00024 0.00006 -0.00018 2.74565 R10 1.86744 -0.00013 -0.00050 -0.00007 -0.00057 1.86687 R11 1.87163 0.00007 0.00026 -0.00034 -0.00008 1.87155 R12 1.83710 -0.00001 -0.00003 0.00001 -0.00001 1.83709 R13 2.67278 -0.00007 0.00031 -0.00018 0.00013 2.67291 R14 1.84659 -0.00002 0.00009 -0.00013 -0.00004 1.84655 R15 2.69755 0.00004 -0.00029 0.00013 -0.00016 2.69739 R16 1.83212 -0.00002 -0.00004 0.00002 -0.00002 1.83210 R17 2.67325 -0.00001 0.00026 -0.00009 0.00017 2.67341 R18 2.70143 -0.00000 0.00010 0.00007 0.00017 2.70159 R19 2.31315 0.00003 -0.00011 0.00005 -0.00006 2.31308 R20 2.30244 -0.00002 -0.00000 0.00001 0.00000 2.30245 R21 2.77924 0.00012 -0.00037 0.00023 -0.00014 2.77911 R22 2.64380 -0.00003 0.00027 -0.00015 0.00012 2.64393 R23 2.61421 -0.00003 -0.00000 -0.00004 -0.00004 2.61417 R24 2.60515 -0.00006 0.00005 -0.00008 -0.00003 2.60512 R25 2.67345 -0.00001 -0.00007 0.00002 -0.00006 2.67339 R26 1.91675 -0.00002 -0.00003 -0.00001 -0.00004 1.91671 R27 2.86653 -0.00002 0.00001 -0.00006 -0.00006 2.86647 R28 2.06731 0.00002 -0.00001 0.00002 0.00001 2.06733 R29 2.06195 -0.00001 0.00010 -0.00009 0.00001 2.06196 R30 2.92063 0.00004 -0.00006 0.00002 -0.00004 2.92059 R31 2.06743 -0.00000 0.00002 -0.00001 0.00002 2.06744 R32 2.90749 0.00001 -0.00022 0.00007 -0.00015 2.90734 R33 2.07617 0.00001 -0.00005 0.00002 -0.00003 2.07614 R34 2.92676 -0.00003 -0.00014 0.00005 -0.00008 2.92668 R35 2.07333 -0.00001 0.00005 -0.00008 -0.00003 2.07329 R36 2.06074 -0.00004 -0.00001 -0.00000 -0.00001 2.06073 R37 2.74956 -0.00004 -0.00001 -0.00004 -0.00005 2.74951 R38 2.54987 -0.00000 -0.00004 0.00005 0.00000 2.54988 R39 2.04944 -0.00002 -0.00004 -0.00000 -0.00004 2.04940 R40 2.04399 -0.00002 -0.00004 -0.00001 -0.00005 2.04394 A1 1.82874 -0.00012 -0.00003 -0.00001 -0.00004 1.82870 A2 1.81376 -0.00012 -0.00019 0.00020 -0.00000 1.81376 A3 1.89128 0.00046 0.00049 -0.00011 0.00036 1.89164 A4 1.77521 -0.00000 0.00070 -0.00070 0.00000 1.77521 A5 2.05277 -0.00016 -0.00014 0.00012 -0.00001 2.05276 A6 2.07413 -0.00009 -0.00075 0.00046 -0.00030 2.07383 A7 1.81591 0.00041 -0.00015 0.00014 -0.00001 1.81590 A8 1.81472 -0.00006 0.00008 0.00003 0.00014 1.81486 A9 1.90619 -0.00021 0.00025 -0.00031 -0.00007 1.90611 A10 1.78090 -0.00023 -0.00040 -0.00020 -0.00059 1.78031 A11 2.08569 0.00003 0.00003 0.00007 0.00009 2.08579 A12 2.03097 0.00009 0.00014 0.00028 0.00042 2.03139 A13 1.98385 0.00109 0.00101 0.00007 0.00109 1.98493 A14 2.11576 -0.00038 0.00090 -0.00033 0.00057 2.11632 A15 1.90023 0.00003 -0.00014 0.00050 0.00036 1.90059 A16 1.89434 -0.00007 0.00028 0.00033 0.00061 1.89495 A17 1.92769 -0.00001 0.00013 0.00003 0.00016 1.92785 A18 1.84239 -0.00001 0.00045 -0.00062 -0.00017 1.84221 A19 1.89327 -0.00005 0.00002 -0.00022 -0.00020 1.89307 A20 1.94388 0.00003 -0.00040 0.00013 -0.00032 1.94356 A21 2.08098 0.00005 -0.00001 0.00001 -0.00000 2.08097 A22 2.09013 -0.00004 -0.00002 0.00005 0.00003 2.09016 A23 2.10668 -0.00001 -0.00001 -0.00000 -0.00002 2.10666 A24 2.24683 -0.00000 0.00002 -0.00001 0.00001 2.24684 A25 2.00910 0.00001 -0.00001 0.00003 0.00001 2.00911 A26 2.02722 -0.00000 0.00001 -0.00002 -0.00002 2.02721 A27 1.94287 -0.00006 0.00071 -0.00017 0.00054 1.94341 A28 1.91173 -0.00000 -0.00022 -0.00000 -0.00022 1.91151 A29 1.84293 0.00003 0.00026 -0.00029 -0.00004 1.84290 A30 1.92260 -0.00002 -0.00002 -0.00006 -0.00007 1.92253 A31 1.91736 0.00006 -0.00057 0.00032 -0.00025 1.91711 A32 1.92500 -0.00001 -0.00016 0.00020 0.00004 1.92504 A33 1.91238 0.00006 -0.00031 0.00010 -0.00020 1.91218 A34 1.88346 -0.00003 -0.00015 0.00007 -0.00010 1.88336 A35 1.92084 -0.00002 0.00027 -0.00014 0.00014 1.92098 A36 2.03145 -0.00002 0.00020 -0.00016 0.00005 2.03150 A37 1.83932 -0.00002 0.00017 -0.00003 0.00013 1.83945 A38 1.87460 0.00002 -0.00015 0.00015 -0.00000 1.87459 A39 1.91085 0.00004 -0.00029 0.00028 0.00001 1.91086 A40 1.86184 -0.00002 -0.00045 0.00009 -0.00038 1.86146 A41 1.91392 -0.00001 0.00019 -0.00002 0.00017 1.91409 A42 1.95592 -0.00000 0.00014 -0.00007 0.00008 1.95600 A43 1.92270 -0.00001 0.00033 -0.00010 0.00023 1.92294 A44 1.89743 -0.00000 0.00006 -0.00018 -0.00012 1.89730 A45 1.87260 0.00003 -0.00039 0.00020 -0.00018 1.87242 A46 1.91906 -0.00004 -0.00014 -0.00004 -0.00018 1.91888 A47 1.93808 -0.00001 0.00016 -0.00021 -0.00005 1.93803 A48 1.81236 0.00001 0.00008 -0.00004 0.00002 1.81238 A49 1.95126 -0.00001 0.00016 -0.00003 0.00014 1.95140 A50 1.96464 0.00002 0.00010 0.00013 0.00023 1.96487 A51 1.89982 -0.00001 0.00023 -0.00039 -0.00016 1.89967 A52 1.95394 -0.00002 -0.00005 0.00013 0.00008 1.95402 A53 1.94613 0.00002 0.00030 -0.00008 0.00021 1.94635 A54 1.79766 0.00002 -0.00041 0.00016 -0.00027 1.79739 A55 1.93845 -0.00000 -0.00002 0.00005 0.00003 1.93849 A56 1.92268 0.00000 -0.00010 0.00015 0.00006 1.92274 A57 2.14737 0.00001 0.00010 -0.00008 0.00002 2.14739 A58 2.13966 -0.00003 -0.00002 0.00002 0.00001 2.13967 A59 1.99607 0.00002 -0.00009 0.00006 -0.00003 1.99604 A60 2.10136 -0.00000 -0.00001 0.00000 -0.00001 2.10136 A61 2.21865 0.00000 -0.00006 0.00003 -0.00003 2.21862 A62 1.96317 0.00000 0.00007 -0.00003 0.00004 1.96321 A63 2.15768 0.00000 0.00002 -0.00001 0.00001 2.15769 A64 1.99853 -0.00001 -0.00000 0.00002 0.00001 1.99855 A65 2.12695 0.00000 -0.00002 -0.00001 -0.00003 2.12693 A66 2.09530 -0.00001 -0.00002 0.00000 -0.00001 2.09529 A67 2.06653 0.00000 0.00002 -0.00000 0.00001 2.06654 A68 2.12132 0.00000 -0.00000 0.00000 -0.00000 2.12132 D1 -3.13267 0.00028 0.00139 0.00034 0.00172 -3.13095 D2 -1.27633 0.00020 0.00207 -0.00036 0.00171 -1.27463 D3 0.94534 0.00028 0.00127 0.00026 0.00155 0.94688 D4 -1.64373 -0.00014 -0.00297 0.00071 -0.00226 -1.64599 D5 2.75474 0.00002 -0.00297 0.00073 -0.00224 2.75249 D6 0.45727 0.00027 -0.00248 0.00064 -0.00183 0.45543 D7 0.79495 0.00026 -0.00342 0.00240 -0.00101 0.79394 D8 2.69124 0.00010 -0.00327 0.00222 -0.00106 2.69019 D9 -1.30754 -0.00019 -0.00337 0.00209 -0.00129 -1.30883 D10 -1.24846 -0.00041 -0.00084 0.00007 -0.00077 -1.24923 D11 -3.10702 -0.00027 -0.00040 0.00023 -0.00016 -3.10718 D12 0.99716 -0.00023 -0.00075 0.00005 -0.00070 0.99645 D13 0.80586 -0.00007 -0.00328 0.00022 -0.00303 0.80282 D14 2.68963 -0.00009 -0.00330 0.00023 -0.00309 2.68655 D15 -1.32514 -0.00015 -0.00345 0.00048 -0.00299 -1.32812 D16 -1.86199 0.00033 0.00883 0.00449 0.01333 -1.84866 D17 2.53650 -0.00001 0.00910 0.00440 0.01350 2.55000 D18 0.23462 0.00008 0.00929 0.00428 0.01357 0.24820 D19 1.70942 -0.00012 0.00006 -0.00301 -0.00295 1.70647 D20 -0.42109 -0.00005 -0.00025 -0.00282 -0.00307 -0.42416 D21 -2.49380 -0.00006 -0.00010 -0.00289 -0.00299 -2.49679 D22 -2.34894 -0.00002 -0.00204 0.00009 -0.00195 -2.35089 D23 -0.38882 -0.00002 -0.00223 0.00013 -0.00210 -0.39092 D24 1.79716 -0.00003 -0.00209 0.00012 -0.00197 1.79519 D25 -2.65486 0.00003 0.00029 0.00059 0.00087 -2.65399 D26 1.65269 0.00002 0.00068 0.00055 0.00124 1.65394 D27 -0.51035 0.00002 0.00063 0.00032 0.00095 -0.50940 D28 -2.27933 0.00000 -0.00372 0.00121 -0.00251 -2.28184 D29 -0.05152 0.00000 -0.00379 0.00113 -0.00265 -0.05418 D30 1.98907 0.00001 -0.00391 0.00127 -0.00264 1.98643 D31 2.45192 -0.00000 0.00423 -0.00119 0.00304 2.45496 D32 0.33196 -0.00001 0.00450 -0.00132 0.00316 0.33513 D33 -1.71986 0.00001 0.00458 -0.00115 0.00344 -1.71642 D34 1.14934 0.00001 -0.00064 0.00058 -0.00006 1.14928 D35 -0.99293 0.00000 -0.00033 0.00052 0.00020 -0.99273 D36 -3.06772 0.00000 -0.00038 0.00045 0.00007 -3.06764 D37 -1.88160 -0.00000 -0.00021 0.00009 -0.00013 -1.88173 D38 2.25931 -0.00000 0.00010 0.00003 0.00013 2.25944 D39 0.18452 -0.00000 0.00005 -0.00004 0.00001 0.18453 D40 0.08942 -0.00000 0.00034 -0.00034 -0.00000 0.08942 D41 -3.06556 -0.00003 0.00001 -0.00037 -0.00037 -3.06593 D42 3.11929 0.00000 -0.00009 0.00015 0.00007 3.11936 D43 -0.03570 -0.00002 -0.00042 0.00012 -0.00030 -0.03599 D44 3.06982 0.00001 -0.00019 0.00014 -0.00004 3.06978 D45 -0.07883 0.00001 -0.00041 0.00033 -0.00008 -0.07891 D46 0.04054 0.00000 0.00024 -0.00035 -0.00011 0.04043 D47 -3.10811 0.00000 0.00002 -0.00017 -0.00015 -3.10826 D48 -3.14118 0.00000 0.00006 0.00028 0.00033 -3.14084 D49 0.01374 0.00003 0.00039 0.00031 0.00070 0.01444 D50 -0.00730 -0.00000 -0.00044 0.00016 -0.00028 -0.00758 D51 -3.13557 0.00002 -0.00011 0.00019 0.00008 -3.13548 D52 -3.13781 -0.00003 -0.00047 -0.00040 -0.00087 -3.13869 D53 0.00569 -0.00001 -0.00013 -0.00047 -0.00061 0.00508 D54 0.01156 -0.00003 0.00003 -0.00028 -0.00026 0.01130 D55 -3.12812 -0.00001 0.00037 -0.00036 0.00001 -3.12811 D56 1.16056 0.00004 0.00241 -0.00036 0.00206 1.16262 D57 -3.06042 0.00004 0.00176 -0.00011 0.00165 -3.05878 D58 -0.94551 0.00003 0.00215 -0.00045 0.00170 -0.94381 D59 -2.99841 -0.00001 0.00262 -0.00052 0.00210 -2.99631 D60 -0.93621 -0.00002 0.00196 -0.00027 0.00168 -0.93453 D61 1.17870 -0.00003 0.00235 -0.00061 0.00174 1.18044 D62 -0.87443 0.00000 0.00202 -0.00010 0.00194 -0.87250 D63 1.18777 0.00000 0.00137 0.00016 0.00152 1.18929 D64 -2.98051 -0.00001 0.00176 -0.00019 0.00158 -2.97893 D65 1.78740 -0.00003 0.00122 -0.00045 0.00078 1.78818 D66 -0.24435 -0.00000 0.00151 -0.00047 0.00104 -0.24331 D67 -2.36692 -0.00003 0.00126 -0.00058 0.00068 -2.36624 D68 -2.33850 0.00002 0.00084 -0.00037 0.00046 -2.33803 D69 1.91293 0.00005 0.00113 -0.00040 0.00073 1.91367 D70 -0.20963 0.00002 0.00087 -0.00051 0.00037 -0.20926 D71 -0.28297 -0.00001 0.00107 -0.00040 0.00067 -0.28230 D72 -2.31472 0.00002 0.00136 -0.00043 0.00093 -2.31379 D73 1.84590 -0.00001 0.00111 -0.00054 0.00057 1.84647 D74 -2.54108 0.00003 -0.00309 0.00088 -0.00220 -2.54328 D75 -0.46480 0.00001 -0.00326 0.00094 -0.00232 -0.46711 D76 1.59299 0.00002 -0.00361 0.00123 -0.00239 1.59061 D77 1.65102 -0.00001 -0.00254 0.00052 -0.00201 1.64901 D78 -2.55588 -0.00003 -0.00271 0.00057 -0.00213 -2.55802 D79 -0.49809 -0.00002 -0.00306 0.00086 -0.00220 -0.50029 D80 -0.47840 0.00000 -0.00309 0.00081 -0.00227 -0.48067 D81 1.59788 -0.00002 -0.00325 0.00086 -0.00239 1.59549 D82 -2.62751 -0.00001 -0.00361 0.00115 -0.00246 -2.62997 D83 0.45914 -0.00004 0.00156 -0.00078 0.00077 0.45991 D84 -1.57907 -0.00002 0.00154 -0.00047 0.00107 -1.57800 D85 2.63527 -0.00003 0.00183 -0.00069 0.00115 2.63642 D86 2.45802 -0.00001 0.00109 -0.00059 0.00050 2.45852 D87 0.41981 -0.00000 0.00107 -0.00028 0.00079 0.42060 D88 -1.64904 -0.00001 0.00136 -0.00049 0.00087 -1.64816 D89 -1.71155 -0.00001 0.00138 -0.00058 0.00080 -1.71075 D90 2.53342 0.00001 0.00137 -0.00027 0.00110 2.53452 D91 0.46457 0.00000 0.00166 -0.00048 0.00118 0.46575 D92 3.13990 0.00001 0.00027 0.00014 0.00041 3.14031 D93 -0.01033 0.00002 0.00030 0.00027 0.00057 -0.00976 D94 -0.00375 -0.00001 -0.00009 0.00022 0.00012 -0.00363 D95 3.12920 0.00000 -0.00007 0.00035 0.00028 3.12948 D96 -0.01883 0.00002 0.00004 0.00016 0.00019 -0.01863 D97 3.13169 0.00000 0.00001 0.00002 0.00003 3.13172 D98 3.13032 0.00001 0.00028 -0.00004 0.00024 3.13056 D99 -0.00235 0.00000 0.00025 -0.00018 0.00007 -0.00228 Item Value Threshold Converged? Maximum Force 0.001093 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.036140 0.010000 NO RMS Displacement 0.006135 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.764504 0.000000 3 O 1.654301 1.647082 0.000000 4 O 1.580938 4.076778 2.563235 0.000000 5 O 1.590066 3.253478 2.555518 2.459318 0.000000 6 O 3.236045 1.588035 2.550318 4.576045 4.124690 7 O 4.080838 1.594832 2.554579 5.106407 4.604110 8 O 6.369164 7.178695 5.943001 5.515046 7.702635 9 O 5.037296 6.166399 5.053495 4.461310 6.565390 10 O 4.228827 5.843471 4.240351 2.926368 5.188429 11 O 1.490522 3.090387 2.552180 2.627838 2.652374 12 O 3.132050 1.488142 2.557459 4.544666 2.864376 13 O 6.110415 8.317401 6.726038 4.630205 7.004682 14 O 9.584566 11.665504 10.025535 8.013077 9.958035 15 N 6.479678 8.188568 6.585740 5.026154 7.295598 16 N 7.688240 9.841692 8.197174 6.115021 8.284587 17 C 2.644632 4.958841 3.464036 1.452937 3.822063 18 C 5.586268 7.017725 5.478661 4.311615 6.600401 19 C 3.510288 5.167187 3.651204 2.452876 4.791097 20 C 5.918055 7.261403 5.842461 4.811797 7.181869 21 C 4.807106 6.374735 4.991829 3.820271 6.179272 22 C 6.612953 8.678612 7.048772 5.077108 7.389674 23 C 8.587499 10.584161 8.945549 7.024313 9.065318 24 C 7.413782 8.945375 7.370454 5.986775 8.069638 25 C 8.389044 10.077511 8.479728 6.897690 8.900495 26 H 2.126425 2.766455 2.583495 3.294067 0.987905 27 H 2.738118 2.122400 2.579703 4.077170 3.762865 28 H 4.592369 2.138300 3.102228 5.599127 4.819521 29 H 6.147575 6.830874 5.720290 5.476902 7.586464 30 H 5.749377 6.968832 5.907956 5.166632 7.275351 31 H 8.011501 10.329740 8.693697 6.444660 8.570317 32 H 2.704239 4.920642 3.653298 2.090483 4.041632 33 H 3.433413 5.935426 4.415748 2.038079 4.322560 34 H 6.057328 7.113513 5.661094 4.918799 7.026850 35 H 3.273684 4.364910 2.972017 2.671435 4.655139 36 H 6.831596 8.313305 6.881787 5.645539 8.072397 37 H 5.123713 7.025758 5.617865 4.025021 6.414459 38 H 7.494904 8.709063 7.211276 6.192708 8.163007 39 H 9.197569 10.749913 9.188151 7.745452 9.625144 6 7 8 9 10 6 O 0.000000 7 O 2.473628 0.000000 8 O 7.147607 7.071527 0.000000 9 O 5.703041 6.528240 2.635268 0.000000 10 O 6.302758 6.194242 3.191226 3.544426 0.000000 11 O 2.800735 4.512366 6.722098 4.867060 5.087173 12 O 2.657877 2.620660 8.451563 7.409807 6.712589 13 O 8.485280 8.937029 4.361758 4.278222 3.007906 14 O 12.266486 12.071955 7.490912 8.533453 6.092810 15 N 8.634012 8.439926 3.590432 4.783842 2.357386 16 N 10.272111 10.336901 5.648978 6.331262 4.189913 17 C 5.092722 5.866398 4.580095 3.271073 2.406522 18 C 7.377189 7.178891 2.384962 3.619330 1.414709 19 C 5.314464 5.679268 3.113433 2.413084 1.429622 20 C 7.288584 7.434798 1.414442 2.467633 2.394715 21 C 6.228712 6.814999 2.427681 1.427397 2.381491 22 C 9.022394 9.153725 4.403975 4.973298 2.973161 23 C 11.158477 10.947211 6.303789 7.400334 4.925848 24 C 9.553653 9.047441 4.407495 6.014716 3.334729 25 C 10.736140 10.245225 5.670801 7.179750 4.483810 26 H 3.781135 4.117509 8.234047 7.121389 5.892858 27 H 0.990382 3.307832 7.019689 5.298154 6.028706 28 H 3.274270 0.972145 7.751802 7.382066 6.701096 29 H 6.603721 6.757034 0.977153 1.973555 3.600578 30 H 6.370853 7.388037 3.160134 0.969505 4.300051 31 H 10.694107 10.945348 6.349768 6.721448 4.861487 32 H 4.726429 5.942493 4.933770 3.040082 3.351143 33 H 6.127606 6.876081 4.978734 3.850063 2.584585 34 H 7.570681 7.036337 2.337387 4.184609 2.064050 35 H 4.487388 4.712322 3.106161 2.438489 2.075614 36 H 8.283540 8.523478 2.078144 3.069457 3.242125 37 H 6.836290 7.638914 3.315420 2.090091 2.905727 38 H 9.377524 8.626891 4.213590 6.132018 3.464527 39 H 11.496812 10.818048 6.419291 8.119657 5.344055 11 12 13 14 15 11 O 0.000000 12 O 3.564549 0.000000 13 O 6.576127 9.084968 0.000000 14 O 10.474560 12.197778 4.569486 0.000000 15 N 7.289282 9.022690 2.307168 4.061401 0.000000 16 N 8.429536 10.484119 2.284000 2.286982 2.334384 17 C 3.081484 5.685978 3.539519 7.493070 4.312099 18 C 6.325599 7.994304 2.798313 5.529504 1.470639 19 C 4.023301 6.160380 3.325827 7.191621 3.463414 20 C 6.311365 8.396881 2.950512 6.417559 2.563653 21 C 4.972956 7.475008 2.933364 7.151810 3.454358 22 C 7.289509 9.427333 1.224030 3.590982 1.399106 23 C 9.474583 11.190519 3.619672 1.218402 2.846146 24 C 8.372664 9.720649 3.549121 3.576465 1.383357 25 C 9.377315 10.748519 4.070406 2.396037 2.408686 26 H 2.975911 2.016575 7.901145 10.829807 8.070360 27 H 1.943661 2.987491 7.943125 11.868652 8.335209 28 H 5.184111 2.644277 9.522790 12.392362 8.896286 29 H 6.302787 8.168052 4.765641 8.286937 4.367745 30 H 5.413712 8.190916 4.429024 8.766115 5.236779 31 H 8.654456 10.917693 2.470994 2.482254 3.240814 32 H 2.564255 5.691733 4.129818 8.358466 5.183107 33 H 3.898398 6.527970 2.821761 6.696826 3.968368 34 H 6.884466 8.131273 3.844375 5.919537 2.052768 35 H 3.757926 5.511841 4.394210 8.108816 4.240292 36 H 7.156397 9.429447 2.747333 6.018991 2.635076 37 H 5.188871 8.013607 2.321897 6.819437 3.576841 38 H 8.507075 9.532466 4.385198 4.508544 2.081942 39 H 10.259381 11.387324 5.151964 2.704823 3.389548 16 17 18 19 20 16 N 0.000000 17 C 5.382299 0.000000 18 C 3.694944 3.563923 0.000000 19 C 5.089183 1.516872 2.349123 0.000000 20 C 4.408129 3.718618 1.545509 2.415815 0.000000 21 C 4.944291 2.534101 2.435660 1.538499 1.548732 22 C 1.378570 4.209902 2.475852 3.766618 3.103411 23 C 1.414697 6.464326 4.313972 6.047050 5.243883 24 C 2.675329 5.492918 2.468995 4.623387 3.682673 25 C 2.385926 6.443046 3.733145 5.765142 4.856352 26 H 9.181513 4.632738 7.287719 5.469652 7.849045 27 H 9.817169 4.500009 7.142947 4.931898 6.996838 28 H 10.775563 6.504165 7.702182 6.344822 8.104610 29 H 6.328001 4.493922 3.094952 3.116942 1.922644 30 H 6.544409 3.869833 4.238029 3.211000 2.912178 31 H 1.014281 5.664941 4.494203 5.587761 5.033319 32 H 6.175363 1.093982 4.363721 2.154326 4.171344 33 H 4.597071 1.091140 3.594919 2.148274 3.869521 34 H 4.386066 4.373677 1.094044 3.045167 2.144098 35 H 6.077424 2.158124 2.925644 1.098646 2.906923 36 H 4.055511 4.447913 2.202751 3.336258 1.097138 37 H 4.543563 2.598756 2.966719 2.182269 2.179936 38 H 3.757073 5.814446 2.581017 4.773103 3.826364 39 H 3.376908 7.396979 4.593808 6.681587 5.753374 21 22 23 24 25 21 C 0.000000 22 C 3.577149 0.000000 23 C 6.020552 2.518418 0.000000 24 C 4.749771 2.418183 2.429810 0.000000 25 C 5.858770 2.846447 1.454978 1.349338 0.000000 26 H 6.866472 8.260226 9.919213 8.796561 9.669503 27 H 5.791572 8.579511 10.788250 9.347042 10.487771 28 H 7.565721 9.654999 11.295925 9.391301 10.544246 29 H 2.309132 5.023463 7.104496 5.300233 6.560260 30 H 1.963163 5.243389 7.684805 6.507070 7.593122 31 H 5.366086 2.028816 2.072423 3.689516 3.306276 32 H 2.730849 4.984869 7.348480 6.434907 7.395797 33 H 2.841547 3.559564 5.750464 5.163343 5.937386 34 H 3.241527 3.338622 4.711903 2.460752 3.809933 35 H 2.158299 4.754310 6.937073 5.259475 6.489852 36 H 2.215198 2.895701 4.918756 3.714508 4.700532 37 H 1.090491 3.264310 5.777281 4.952391 5.883074 38 H 5.002898 3.359171 3.432090 1.084496 2.131165 39 H 6.834277 3.927995 2.187245 2.125456 1.081608 26 27 28 29 30 26 H 0.000000 27 H 3.593314 0.000000 28 H 4.221283 4.095044 0.000000 29 H 8.073217 6.459723 7.518638 0.000000 30 H 7.859739 5.894123 8.266234 2.487540 0.000000 31 H 9.506983 10.160948 11.408832 6.944556 6.828793 32 H 4.778213 3.998427 6.674120 4.638292 3.490742 33 H 5.233272 5.492149 7.460424 5.026085 4.292685 34 H 7.615783 7.476670 7.492326 3.178184 4.871503 35 H 5.164855 4.252613 5.423315 2.939116 3.377582 36 H 8.791326 7.936534 9.200414 2.578755 3.194272 37 H 7.191271 6.271449 8.386447 3.240400 2.191283 38 H 8.798458 9.282398 8.923348 5.144003 6.716367 39 H 10.351212 11.308558 11.045668 7.348033 8.563134 31 32 33 34 35 31 H 0.000000 32 H 6.360197 0.000000 33 H 4.757660 1.793190 0.000000 34 H 5.284373 5.177524 4.541807 0.000000 35 H 6.636256 2.545067 3.056346 3.291789 0.000000 36 H 4.599649 4.841070 4.388380 2.811823 3.949254 37 H 4.776137 2.688917 2.537408 3.942552 3.029271 38 H 4.770758 6.760244 5.672417 2.098131 5.199339 39 H 4.219837 8.378682 6.929460 4.470375 7.326544 36 37 38 39 36 H 0.000000 37 H 2.392544 0.000000 38 H 4.033763 5.417866 0.000000 39 H 5.616850 6.923476 2.487673 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.708184 -1.082424 -0.792800 2 15 0 -4.694669 -0.112047 0.866938 3 8 0 -3.080103 -0.347334 0.641783 4 8 0 -1.132954 -1.216113 -0.780893 5 8 0 -3.161802 -2.591254 -0.578390 6 8 0 -5.061830 1.045362 -0.156512 7 8 0 -4.782172 0.644261 2.268306 8 8 0 1.659922 3.227208 0.913942 9 8 0 0.173675 3.023396 -1.252661 10 8 0 1.134135 0.105018 0.514694 11 8 0 -3.326509 -0.296328 -1.897962 12 8 0 -5.397536 -1.420622 0.776514 13 8 0 3.234820 0.059553 -1.637644 14 8 0 6.760025 -2.210014 0.179551 15 7 0 3.487019 0.147378 0.654016 16 7 0 4.979132 -1.058281 -0.676147 17 6 0 -0.286402 -0.211723 -1.401839 18 6 0 2.247134 0.916974 0.836192 19 6 0 0.241147 0.775407 -0.378039 20 6 0 2.127667 2.228828 0.027883 21 6 0 1.043612 1.913398 -1.032260 22 6 0 3.852151 -0.265556 -0.631932 23 6 0 5.786098 -1.510139 0.394367 24 6 0 4.204561 -0.270547 1.760429 25 6 0 5.305802 -1.046840 1.687282 26 1 0 -4.057386 -2.599915 -0.161485 27 1 0 -4.646931 0.836359 -1.031174 28 1 0 -5.104580 0.041945 2.959923 29 1 0 0.956449 3.700161 0.427868 30 1 0 0.504705 3.526895 -2.012166 31 1 0 5.257340 -1.359630 -1.603808 32 1 0 -0.851737 0.314678 -2.176498 33 1 0 0.543591 -0.762445 -1.847264 34 1 0 2.223687 1.182982 1.897146 35 1 0 -0.591015 1.212704 0.190555 36 1 0 3.085269 2.518864 -0.422217 37 1 0 1.510531 1.580795 -1.959909 38 1 0 3.815144 0.082784 2.708923 39 1 0 5.846680 -1.346673 2.574653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3793635 0.0835984 0.0788475 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2823.7621630196 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45975910 A.U. after 10 cycles Convg = 0.3356D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000722132 RMS 0.000098729 Step number 69 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 2.81D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00171 0.00299 0.00357 0.00392 0.00507 Eigenvalues --- 0.00563 0.00794 0.01106 0.01163 0.01287 Eigenvalues --- 0.01497 0.01796 0.02316 0.02512 0.02607 Eigenvalues --- 0.02645 0.02683 0.02812 0.02854 0.03014 Eigenvalues --- 0.03490 0.04029 0.04247 0.04650 0.05223 Eigenvalues --- 0.05366 0.05486 0.05775 0.05926 0.06051 Eigenvalues --- 0.06443 0.06624 0.06797 0.07618 0.08019 Eigenvalues --- 0.08645 0.10587 0.11956 0.13899 0.14455 Eigenvalues --- 0.14606 0.14727 0.15241 0.15565 0.15917 Eigenvalues --- 0.15994 0.16012 0.16069 0.16299 0.16438 Eigenvalues --- 0.16773 0.17148 0.17274 0.18104 0.18365 Eigenvalues --- 0.19777 0.20025 0.21140 0.21581 0.22423 Eigenvalues --- 0.22725 0.23077 0.23717 0.23913 0.24651 Eigenvalues --- 0.24809 0.24955 0.25472 0.26853 0.28048 Eigenvalues --- 0.28702 0.30909 0.32125 0.33655 0.33818 Eigenvalues --- 0.34232 0.34319 0.34426 0.34781 0.36192 Eigenvalues --- 0.37568 0.38900 0.41524 0.43276 0.45264 Eigenvalues --- 0.47857 0.48541 0.49140 0.50971 0.51349 Eigenvalues --- 0.51720 0.52239 0.53972 0.55850 0.58030 Eigenvalues --- 0.59400 0.61039 0.62234 0.64488 0.70190 Eigenvalues --- 0.76774 0.77767 0.80662 0.84017 0.93530 Eigenvalues --- 0.94690 0.95233 0.98156 0.99681 1.01760 Eigenvalues --- 1.323861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.93239 -2.26038 0.35315 -0.46273 0.20003 DIIS coeff's: 0.18715 0.17165 -0.09607 0.05287 -0.12428 DIIS coeff's: 0.01076 0.06594 0.01008 -0.07364 0.08845 DIIS coeff's: -0.05536 Cosine: 0.684 > 0.500 Length: 0.975 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00770516 RMS(Int)= 0.00002597 Iteration 2 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12618 0.00017 -0.00093 0.00010 -0.00083 3.12535 R2 2.98754 -0.00027 -0.00101 0.00010 -0.00091 2.98663 R3 3.00479 -0.00037 0.00038 -0.00021 0.00017 3.00496 R4 2.81668 0.00003 0.00008 -0.00003 0.00005 2.81673 R5 3.11253 0.00021 0.00077 0.00018 0.00095 3.11349 R6 3.00095 -0.00022 -0.00072 0.00013 -0.00059 3.00036 R7 3.01380 0.00016 0.00030 0.00011 0.00041 3.01421 R8 2.81218 0.00007 -0.00028 0.00005 -0.00023 2.81195 R9 2.74565 0.00003 0.00005 0.00020 0.00025 2.74590 R10 1.86687 0.00009 -0.00046 0.00012 -0.00034 1.86653 R11 1.87155 0.00003 -0.00012 -0.00002 -0.00014 1.87141 R12 1.83709 0.00001 0.00008 -0.00002 0.00005 1.83714 R13 2.67291 -0.00007 0.00001 -0.00009 -0.00008 2.67283 R14 1.84655 -0.00001 -0.00008 0.00004 -0.00004 1.84651 R15 2.69739 0.00010 0.00002 0.00026 0.00028 2.69767 R16 1.83210 -0.00001 -0.00001 0.00002 0.00001 1.83211 R17 2.67341 -0.00003 -0.00027 -0.00009 -0.00037 2.67304 R18 2.70159 -0.00007 0.00033 -0.00017 0.00017 2.70176 R19 2.31308 0.00005 0.00004 0.00006 0.00011 2.31319 R20 2.30245 -0.00001 -0.00001 -0.00000 -0.00001 2.30244 R21 2.77911 0.00010 0.00053 0.00002 0.00055 2.77965 R22 2.64393 -0.00005 -0.00017 -0.00003 -0.00019 2.64373 R23 2.61417 -0.00002 -0.00004 -0.00004 -0.00008 2.61408 R24 2.60512 -0.00004 -0.00010 -0.00005 -0.00015 2.60497 R25 2.67339 0.00001 -0.00004 0.00007 0.00002 2.67341 R26 1.91671 0.00000 -0.00001 -0.00001 -0.00002 1.91669 R27 2.86647 -0.00002 -0.00004 0.00006 0.00002 2.86650 R28 2.06733 0.00001 0.00006 -0.00001 0.00005 2.06738 R29 2.06196 -0.00001 -0.00007 -0.00004 -0.00011 2.06184 R30 2.92059 0.00005 -0.00012 0.00016 0.00003 2.92062 R31 2.06744 0.00000 0.00001 -0.00004 -0.00003 2.06741 R32 2.90734 0.00005 0.00007 0.00015 0.00023 2.90757 R33 2.07614 0.00003 -0.00011 0.00003 -0.00008 2.07606 R34 2.92668 -0.00003 -0.00001 0.00000 -0.00001 2.92667 R35 2.07329 -0.00000 -0.00011 0.00008 -0.00002 2.07327 R36 2.06073 -0.00003 -0.00010 0.00000 -0.00010 2.06063 R37 2.74951 -0.00002 -0.00005 -0.00003 -0.00008 2.74943 R38 2.54988 0.00000 0.00001 0.00001 0.00002 2.54990 R39 2.04940 0.00000 -0.00001 -0.00000 -0.00002 2.04938 R40 2.04394 0.00000 -0.00002 -0.00000 -0.00003 2.04392 A1 1.82870 -0.00006 0.00007 0.00045 0.00052 1.82922 A2 1.81376 -0.00005 0.00043 0.00010 0.00053 1.81428 A3 1.89164 0.00031 0.00023 -0.00058 -0.00036 1.89128 A4 1.77521 -0.00004 -0.00082 0.00014 -0.00068 1.77454 A5 2.05276 -0.00013 0.00052 -0.00033 0.00020 2.05296 A6 2.07383 -0.00004 -0.00038 0.00031 -0.00008 2.07376 A7 1.81590 0.00030 -0.00033 0.00034 0.00001 1.81591 A8 1.81486 0.00001 0.00071 -0.00010 0.00062 1.81547 A9 1.90611 -0.00019 -0.00026 -0.00004 -0.00030 1.90581 A10 1.78031 -0.00020 -0.00088 -0.00030 -0.00118 1.77912 A11 2.08579 0.00004 0.00003 0.00019 0.00021 2.08600 A12 2.03139 0.00007 0.00074 -0.00008 0.00066 2.03205 A13 1.98493 0.00072 0.00115 -0.00017 0.00097 1.98591 A14 2.11632 -0.00044 -0.00009 -0.00052 -0.00061 2.11572 A15 1.90059 0.00001 0.00001 0.00046 0.00048 1.90107 A16 1.89495 -0.00016 0.00006 0.00005 0.00011 1.89506 A17 1.92785 0.00001 0.00026 0.00013 0.00040 1.92825 A18 1.84221 0.00003 0.00019 -0.00006 0.00013 1.84235 A19 1.89307 0.00000 -0.00057 0.00060 0.00003 1.89310 A20 1.94356 0.00003 0.00020 0.00007 0.00031 1.94388 A21 2.08097 0.00001 0.00018 -0.00010 0.00008 2.08106 A22 2.09016 -0.00001 -0.00006 0.00002 -0.00004 2.09012 A23 2.10666 0.00001 -0.00006 0.00007 0.00001 2.10667 A24 2.24684 -0.00000 -0.00004 -0.00001 -0.00005 2.24679 A25 2.00911 0.00001 0.00004 0.00003 0.00007 2.00917 A26 2.02721 -0.00000 0.00000 -0.00002 -0.00002 2.02719 A27 1.94341 -0.00012 0.00040 0.00026 0.00066 1.94407 A28 1.91151 0.00003 -0.00030 -0.00010 -0.00039 1.91112 A29 1.84290 0.00004 -0.00006 -0.00032 -0.00038 1.84252 A30 1.92253 -0.00000 -0.00034 0.00010 -0.00024 1.92229 A31 1.91711 0.00007 0.00025 -0.00007 0.00018 1.91729 A32 1.92504 -0.00001 0.00007 0.00011 0.00017 1.92522 A33 1.91218 0.00005 0.00033 0.00007 0.00040 1.91258 A34 1.88336 -0.00001 0.00003 0.00010 0.00014 1.88350 A35 1.92098 -0.00002 -0.00016 0.00003 -0.00013 1.92085 A36 2.03150 -0.00003 -0.00021 -0.00013 -0.00035 2.03114 A37 1.83945 -0.00001 -0.00023 -0.00012 -0.00034 1.83911 A38 1.87459 0.00002 0.00022 0.00005 0.00027 1.87487 A39 1.91086 0.00001 0.00021 0.00009 0.00030 1.91116 A40 1.86146 -0.00001 0.00011 0.00025 0.00039 1.86186 A41 1.91409 -0.00000 -0.00054 0.00012 -0.00043 1.91366 A42 1.95600 0.00001 0.00004 -0.00015 -0.00012 1.95589 A43 1.92294 -0.00000 0.00027 -0.00018 0.00009 1.92303 A44 1.89730 -0.00001 -0.00013 -0.00012 -0.00025 1.89705 A45 1.87242 0.00004 0.00001 0.00018 0.00019 1.87261 A46 1.91888 -0.00002 -0.00002 -0.00002 -0.00004 1.91884 A47 1.93803 -0.00001 -0.00047 0.00037 -0.00010 1.93793 A48 1.81238 -0.00002 0.00021 -0.00012 0.00010 1.81248 A49 1.95140 -0.00001 -0.00002 -0.00014 -0.00017 1.95124 A50 1.96487 0.00001 0.00032 -0.00027 0.00004 1.96491 A51 1.89967 0.00002 -0.00042 0.00032 -0.00012 1.89955 A52 1.95402 -0.00002 0.00013 -0.00024 -0.00012 1.95390 A53 1.94635 0.00001 0.00006 -0.00022 -0.00015 1.94620 A54 1.79739 0.00001 0.00018 0.00005 0.00027 1.79766 A55 1.93849 -0.00001 0.00002 0.00015 0.00016 1.93865 A56 1.92274 0.00000 0.00002 -0.00003 -0.00001 1.92272 A57 2.14739 0.00000 -0.00008 0.00007 -0.00002 2.14738 A58 2.13967 -0.00001 -0.00003 -0.00003 -0.00006 2.13961 A59 1.99604 0.00001 0.00011 -0.00003 0.00007 1.99611 A60 2.10136 -0.00000 -0.00001 -0.00004 -0.00004 2.10132 A61 2.21862 0.00001 0.00002 0.00002 0.00004 2.21865 A62 1.96321 -0.00000 -0.00001 0.00002 0.00000 1.96321 A63 2.15769 -0.00000 0.00002 -0.00003 -0.00001 2.15768 A64 1.99855 -0.00000 0.00003 -0.00000 0.00003 1.99858 A65 2.12693 0.00001 -0.00005 0.00003 -0.00002 2.12691 A66 2.09529 -0.00001 -0.00001 -0.00001 -0.00002 2.09527 A67 2.06654 0.00000 -0.00001 0.00003 0.00002 2.06656 A68 2.12132 0.00000 0.00002 -0.00001 0.00000 2.12132 D1 -3.13095 0.00025 0.00341 -0.00010 0.00331 -3.12765 D2 -1.27463 0.00016 0.00269 0.00025 0.00293 -1.27169 D3 0.94688 0.00026 0.00259 0.00035 0.00296 0.94984 D4 -1.64599 -0.00005 0.00336 0.00121 0.00456 -1.64142 D5 2.75249 0.00005 0.00316 0.00091 0.00407 2.75656 D6 0.45543 0.00023 0.00400 0.00061 0.00462 0.46006 D7 0.79394 0.00021 -0.00071 0.00105 0.00035 0.79428 D8 2.69019 0.00011 -0.00078 0.00162 0.00084 2.69103 D9 -1.30883 -0.00013 -0.00108 0.00153 0.00044 -1.30839 D10 -1.24923 -0.00029 -0.00112 -0.00053 -0.00165 -1.25088 D11 -3.10718 -0.00017 -0.00030 -0.00028 -0.00058 -3.10776 D12 0.99645 -0.00016 -0.00146 -0.00011 -0.00157 0.99488 D13 0.80282 -0.00008 -0.00271 0.00014 -0.00256 0.80026 D14 2.68655 -0.00004 -0.00230 0.00003 -0.00229 2.68426 D15 -1.32812 -0.00010 -0.00209 -0.00022 -0.00231 -1.33043 D16 -1.84866 0.00024 0.01412 0.00362 0.01774 -1.83092 D17 2.55000 -0.00001 0.01454 0.00339 0.01793 2.56793 D18 0.24820 0.00005 0.01473 0.00346 0.01819 0.26638 D19 1.70647 -0.00008 -0.00936 -0.00108 -0.01044 1.69603 D20 -0.42416 -0.00001 -0.00900 -0.00131 -0.01030 -0.43447 D21 -2.49679 -0.00004 -0.00889 -0.00121 -0.01010 -2.50688 D22 -2.35089 -0.00001 0.00171 -0.00039 0.00132 -2.34957 D23 -0.39092 -0.00002 0.00196 -0.00045 0.00152 -0.38940 D24 1.79519 -0.00002 0.00202 -0.00056 0.00147 1.79666 D25 -2.65399 0.00002 -0.00130 0.00179 0.00050 -2.65349 D26 1.65394 0.00002 -0.00135 0.00168 0.00031 1.65425 D27 -0.50940 0.00003 -0.00153 0.00205 0.00053 -0.50887 D28 -2.28184 0.00003 0.00125 0.00169 0.00293 -2.27891 D29 -0.05418 0.00001 0.00123 0.00164 0.00286 -0.05132 D30 1.98643 0.00002 0.00142 0.00177 0.00319 1.98962 D31 2.45496 -0.00000 -0.00168 -0.00159 -0.00326 2.45169 D32 0.33513 -0.00002 -0.00193 -0.00161 -0.00353 0.33160 D33 -1.71642 -0.00000 -0.00155 -0.00168 -0.00323 -1.71965 D34 1.14928 0.00001 0.00006 0.00007 0.00014 1.14942 D35 -0.99273 0.00001 -0.00009 -0.00002 -0.00011 -0.99284 D36 -3.06764 0.00001 -0.00008 0.00008 0.00000 -3.06764 D37 -1.88173 0.00000 -0.00057 0.00018 -0.00039 -1.88212 D38 2.25944 -0.00000 -0.00073 0.00008 -0.00065 2.25880 D39 0.18453 0.00000 -0.00072 0.00018 -0.00053 0.18400 D40 0.08942 -0.00001 -0.00034 -0.00025 -0.00059 0.08883 D41 -3.06593 -0.00002 -0.00055 -0.00019 -0.00074 -3.06667 D42 3.11936 -0.00000 0.00030 -0.00036 -0.00006 3.11930 D43 -0.03599 -0.00001 0.00009 -0.00029 -0.00021 -0.03620 D44 3.06978 0.00001 0.00025 -0.00005 0.00020 3.06997 D45 -0.07891 0.00001 0.00005 0.00022 0.00027 -0.07863 D46 0.04043 0.00000 -0.00041 0.00006 -0.00035 0.04008 D47 -3.10826 0.00000 -0.00061 0.00034 -0.00027 -3.10853 D48 -3.14084 0.00001 0.00019 0.00058 0.00077 -3.14007 D49 0.01444 0.00002 0.00040 0.00051 0.00092 0.01535 D50 -0.00758 0.00001 -0.00005 0.00043 0.00038 -0.00720 D51 -3.13548 0.00002 0.00016 0.00037 0.00053 -3.13496 D52 -3.13869 -0.00002 -0.00091 -0.00009 -0.00100 -3.13968 D53 0.00508 -0.00001 -0.00053 -0.00044 -0.00096 0.00412 D54 0.01130 -0.00001 -0.00066 0.00005 -0.00060 0.01070 D55 -3.12811 -0.00001 -0.00028 -0.00029 -0.00057 -3.12868 D56 1.16262 0.00002 0.00049 -0.00075 -0.00027 1.16236 D57 -3.05878 0.00003 0.00079 -0.00046 0.00034 -3.05844 D58 -0.94381 0.00002 0.00085 -0.00084 0.00001 -0.94380 D59 -2.99631 -0.00003 0.00015 -0.00062 -0.00049 -2.99680 D60 -0.93453 -0.00002 0.00046 -0.00034 0.00012 -0.93441 D61 1.18044 -0.00002 0.00051 -0.00072 -0.00021 1.18023 D62 -0.87250 0.00001 0.00017 -0.00047 -0.00031 -0.87280 D63 1.18929 0.00001 0.00048 -0.00019 0.00030 1.18959 D64 -2.97893 0.00001 0.00053 -0.00056 -0.00003 -2.97896 D65 1.78818 -0.00003 0.00004 -0.00098 -0.00094 1.78724 D66 -0.24331 -0.00001 -0.00005 -0.00098 -0.00103 -0.24433 D67 -2.36624 -0.00001 -0.00055 -0.00049 -0.00104 -2.36728 D68 -2.33803 0.00001 0.00035 -0.00090 -0.00055 -2.33859 D69 1.91367 0.00002 0.00026 -0.00090 -0.00064 1.91303 D70 -0.20926 0.00002 -0.00024 -0.00041 -0.00066 -0.20992 D71 -0.28230 -0.00001 0.00009 -0.00110 -0.00101 -0.28331 D72 -2.31379 0.00001 0.00000 -0.00109 -0.00110 -2.31488 D73 1.84647 0.00000 -0.00050 -0.00061 -0.00111 1.84535 D74 -2.54328 0.00002 0.00176 0.00099 0.00275 -2.54053 D75 -0.46711 0.00001 0.00182 0.00088 0.00270 -0.46442 D76 1.59061 0.00001 0.00196 0.00095 0.00291 1.59352 D77 1.64901 0.00001 0.00140 0.00080 0.00220 1.65121 D78 -2.55802 -0.00001 0.00146 0.00069 0.00215 -2.55587 D79 -0.50029 -0.00001 0.00159 0.00076 0.00236 -0.49793 D80 -0.48067 0.00001 0.00112 0.00121 0.00233 -0.47834 D81 1.59549 -0.00000 0.00118 0.00110 0.00228 1.59777 D82 -2.62997 -0.00001 0.00131 0.00116 0.00249 -2.62748 D83 0.45991 -0.00002 -0.00146 0.00015 -0.00131 0.45861 D84 -1.57800 -0.00004 -0.00113 -0.00014 -0.00127 -1.57927 D85 2.63642 -0.00003 -0.00126 -0.00033 -0.00159 2.63482 D86 2.45852 0.00001 -0.00134 0.00028 -0.00106 2.45746 D87 0.42060 -0.00001 -0.00101 -0.00001 -0.00101 0.41959 D88 -1.64816 0.00000 -0.00115 -0.00019 -0.00134 -1.64951 D89 -1.71075 0.00000 -0.00106 -0.00011 -0.00117 -1.71192 D90 2.53452 -0.00002 -0.00073 -0.00040 -0.00113 2.53339 D91 0.46575 -0.00001 -0.00087 -0.00059 -0.00146 0.46430 D92 3.14031 0.00000 0.00058 -0.00023 0.00035 3.14066 D93 -0.00976 0.00001 0.00109 -0.00038 0.00071 -0.00905 D94 -0.00363 -0.00000 0.00017 0.00014 0.00031 -0.00332 D95 3.12948 0.00000 0.00069 -0.00001 0.00068 3.13016 D96 -0.01863 0.00001 0.00026 0.00002 0.00028 -0.01835 D97 3.13172 0.00000 -0.00027 0.00017 -0.00010 3.13162 D98 3.13056 0.00000 0.00048 -0.00028 0.00020 3.13076 D99 -0.00228 -0.00000 -0.00005 -0.00012 -0.00018 -0.00245 Item Value Threshold Converged? Maximum Force 0.000722 0.002500 YES RMS Force 0.000099 0.001667 YES Maximum Displacement 0.045948 0.010000 NO RMS Displacement 0.007720 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.765436 0.000000 3 O 1.653862 1.647587 0.000000 4 O 1.580456 4.077387 2.563022 0.000000 5 O 1.590155 3.253090 2.555765 2.458338 0.000000 6 O 3.238191 1.587720 2.550487 4.579011 4.124833 7 O 4.081898 1.595049 2.555766 5.107363 4.604521 8 O 6.363432 7.164342 5.931369 5.517276 7.699115 9 O 5.032475 6.158595 5.045619 4.462546 6.561807 10 O 4.222877 5.828999 4.226404 2.927329 5.185411 11 O 1.490549 3.092695 2.551506 2.627603 2.652415 12 O 3.132105 1.488021 2.557511 4.543354 2.862727 13 O 6.104230 8.306888 6.713787 4.625108 7.001017 14 O 9.579657 11.652442 10.012716 8.009251 9.956462 15 N 6.473827 8.174082 6.572081 5.024702 7.292793 16 N 7.683215 9.829877 8.184744 6.111173 8.282710 17 C 2.643868 4.958115 3.460980 1.453069 3.821927 18 C 5.580211 7.002620 5.464901 4.312006 6.597215 19 C 3.504527 5.157482 3.640853 2.453544 4.787601 20 C 5.912421 7.248633 5.830538 4.812428 7.178675 21 C 4.802359 6.365989 4.982447 3.820793 6.176522 22 C 6.607199 8.666394 7.035888 5.073454 7.386833 23 C 8.582517 10.570778 8.932600 7.021194 9.063673 24 C 7.408539 8.929702 7.356853 5.986341 8.067678 25 C 8.384076 10.062397 8.466387 6.896306 8.898944 26 H 2.126711 2.766136 2.584515 3.293362 0.987723 27 H 2.740277 2.122140 2.578732 4.080024 3.763823 28 H 4.587196 2.138787 3.095570 5.589804 4.814219 29 H 6.141310 6.817343 5.709258 5.478649 7.581963 30 H 5.745209 6.962686 5.901047 5.167394 7.272245 31 H 8.006921 10.319582 8.682124 6.440003 8.568790 32 H 2.705149 4.924973 3.654389 2.090338 4.041686 33 H 3.434982 5.935509 4.412831 2.037864 4.325170 34 H 6.051827 7.096946 5.647571 4.920946 7.024103 35 H 3.265060 4.351891 2.959717 2.672298 4.648916 36 H 6.826250 8.301334 6.870154 5.645293 8.069456 37 H 5.120609 7.019891 5.610266 4.024999 6.413345 38 H 7.489939 8.692206 7.197802 6.193875 8.161287 39 H 9.193013 10.734224 9.175037 7.744785 9.624149 6 7 8 9 10 6 O 0.000000 7 O 2.472368 0.000000 8 O 7.133361 7.053281 0.000000 9 O 5.695988 6.519364 2.634718 0.000000 10 O 6.291101 6.175859 3.190807 3.544086 0.000000 11 O 2.804674 4.514289 6.713874 4.859772 5.081366 12 O 2.657663 2.621279 8.438484 7.402198 6.699296 13 O 8.478981 8.922608 4.361953 4.277992 3.008254 14 O 12.257795 12.052705 7.491054 8.533066 6.093585 15 N 8.622761 8.420185 3.590803 4.783689 2.357798 16 N 10.264561 10.319745 5.648912 6.330829 4.190866 17 C 5.095321 5.864708 4.580949 3.272350 2.406860 18 C 7.364478 7.159033 2.385107 3.619120 1.414513 19 C 5.306782 5.668115 3.114518 2.413200 1.429710 20 C 7.277551 7.418161 1.414400 2.467648 2.394698 21 C 6.221929 6.803979 2.427610 1.427544 2.382007 22 C 9.014162 9.136721 4.404147 4.973066 2.973807 23 C 11.149178 10.927798 6.303892 7.399975 4.926671 24 C 9.540996 9.025603 4.407731 6.014484 3.335254 25 C 10.724464 10.223692 5.671008 7.179479 4.484512 26 H 3.780311 4.118435 8.228094 7.116407 5.887382 27 H 0.990306 3.306374 7.005979 5.289741 6.018824 28 H 3.277608 0.972173 7.722475 7.365767 6.668774 29 H 6.589719 6.740758 0.977133 1.972716 3.599506 30 H 6.365968 7.380720 3.159360 0.969511 4.300260 31 H 10.688573 10.930052 6.349546 6.720940 4.862593 32 H 4.734483 5.946672 4.934826 3.041701 3.351359 33 H 6.132025 6.873654 4.978622 3.851727 2.585252 34 H 7.555876 7.014228 2.338077 4.184843 2.063777 35 H 4.474509 4.699690 3.108835 2.437648 2.075354 36 H 8.273873 8.507284 2.078027 3.069987 3.242291 37 H 6.833257 7.630495 3.314986 2.090078 2.907713 38 H 9.363032 8.603466 4.213833 6.131845 3.464871 39 H 11.484307 10.795481 6.419424 8.119358 5.344777 11 12 13 14 15 11 O 0.000000 12 O 3.566783 0.000000 13 O 6.571895 9.075201 0.000000 14 O 10.471874 12.185911 4.569408 0.000000 15 N 7.284113 9.009380 2.307115 4.061319 0.000000 16 N 8.426586 10.473445 2.283943 2.286961 2.334289 17 C 3.081698 5.684447 3.533920 7.488721 4.309518 18 C 6.319204 7.980502 2.798461 5.529724 1.470929 19 C 4.016683 6.151044 3.323364 7.190404 3.462860 20 C 6.304690 8.385249 2.950707 6.417274 2.563630 21 C 4.967182 7.466860 2.932566 7.151133 3.454125 22 C 7.285426 9.416121 1.224087 3.590876 1.399004 23 C 9.471437 11.178343 3.619630 1.218396 2.846070 24 C 8.367856 9.706267 3.549052 3.576439 1.383314 25 C 9.373353 10.734665 4.070360 2.396015 2.408650 26 H 2.976042 2.015059 7.896239 10.826417 8.065303 27 H 1.947816 2.988267 7.938390 11.863026 8.326162 28 H 5.184038 2.647710 9.495240 12.356082 8.861030 29 H 6.293509 8.155488 4.765581 8.286911 4.367833 30 H 5.407517 8.184857 4.429609 8.766185 5.237035 31 H 8.652453 10.908670 2.470947 2.482197 3.240718 32 H 2.566090 5.694394 4.123761 8.353519 5.180478 33 H 3.902690 6.527994 2.815155 6.690973 3.964471 34 H 6.877912 8.116129 3.844405 5.919359 2.052745 35 H 3.746322 5.499307 4.392203 8.108765 4.241056 36 H 7.150617 9.418559 2.748107 6.018261 2.634711 37 H 5.185750 8.008321 2.321814 6.819118 3.577138 38 H 8.501787 9.516974 4.385127 4.508511 2.081917 39 H 10.255589 11.372946 5.151905 2.704824 3.389499 16 17 18 19 20 16 N 0.000000 17 C 5.377851 0.000000 18 C 3.695175 3.563092 0.000000 19 C 5.087755 1.516885 2.349287 0.000000 20 C 4.407783 3.718167 1.545525 2.416162 0.000000 21 C 4.943533 2.534111 2.435767 1.538621 1.548727 22 C 1.378493 4.205555 2.476077 3.765058 3.103371 23 C 1.414710 6.460451 4.314205 6.046048 5.243575 24 C 2.675279 5.491056 2.469183 4.623420 3.682390 25 C 2.385905 6.440435 3.733375 5.764852 4.856049 26 H 9.177994 4.632356 7.282081 5.464673 7.843774 27 H 9.812095 4.502706 7.131985 4.924196 6.986573 28 H 10.742909 6.492448 7.667979 6.322666 8.075961 29 H 6.327746 4.494692 3.094696 3.117388 1.922685 30 H 6.544470 3.870720 4.238170 3.211054 2.912355 31 H 1.014270 5.659967 4.494435 5.586051 5.032912 32 H 6.170346 1.094009 4.362952 2.154183 4.170874 33 H 4.591245 1.091081 3.593255 2.148375 3.868377 34 H 4.385943 4.374239 1.094027 3.046536 2.144304 35 H 6.076897 2.158173 2.926988 1.098605 2.908312 36 H 4.054831 4.446666 2.202638 3.336281 1.097127 37 H 4.543259 2.598262 2.967479 2.182454 2.179884 38 H 3.757017 5.813818 2.581116 4.773846 3.826051 39 H 3.376888 7.394867 4.594002 6.681619 5.752973 21 22 23 24 25 21 C 0.000000 22 C 3.576566 0.000000 23 C 6.019959 2.518330 0.000000 24 C 4.749579 2.418062 2.429769 0.000000 25 C 5.858434 2.846345 1.454936 1.349350 0.000000 26 H 6.862264 8.255688 9.915603 8.792020 9.665529 27 H 5.784653 8.573350 10.781842 9.337122 10.479102 28 H 7.544648 9.623293 11.259722 9.352509 10.505245 29 H 2.308821 5.023405 7.104423 5.300246 6.560283 30 H 1.963319 5.243755 7.684869 6.507093 7.593144 31 H 5.365183 2.028780 2.072415 3.689459 3.306236 32 H 2.730542 4.980226 7.344142 6.432961 7.392951 33 H 2.841787 3.553929 5.745051 5.159905 5.933118 34 H 3.242132 3.338560 4.711726 2.460551 3.809744 35 H 2.158192 4.753618 6.937292 5.261153 6.491132 36 H 2.215210 2.895653 4.917943 3.713527 4.699526 37 H 1.090439 3.264343 5.777090 4.952604 5.883115 38 H 5.002934 3.359053 3.432036 1.084487 2.131158 39 H 6.833986 3.927881 2.187208 2.125458 1.081594 26 27 28 29 30 26 H 0.000000 27 H 3.593316 0.000000 28 H 4.219006 4.096669 0.000000 29 H 8.066478 6.445474 7.493191 0.000000 30 H 7.855461 5.887824 8.252102 2.486606 0.000000 31 H 9.504165 10.157825 11.378651 6.944158 6.828804 32 H 4.778903 4.005835 6.670510 4.639451 3.491590 33 H 5.235436 5.497802 7.447052 5.026235 4.294309 34 H 7.610187 7.463936 7.455052 3.178520 4.871847 35 H 5.156880 4.238660 5.400994 2.940565 3.376573 36 H 8.786470 7.927770 9.171982 2.579255 3.195120 37 H 7.189068 6.268567 8.368090 3.239725 2.191186 38 H 8.793824 9.270761 8.882592 5.144032 6.716309 39 H 10.347623 11.299325 11.004959 7.348011 8.563039 31 32 33 34 35 31 H 0.000000 32 H 6.354370 0.000000 33 H 4.751510 1.793272 0.000000 34 H 5.284270 5.178304 4.541047 0.000000 35 H 6.635172 2.544870 3.056411 3.295021 0.000000 36 H 4.598978 4.839721 4.386278 2.811492 3.950344 37 H 4.775644 2.687232 2.537803 3.943430 3.028802 38 H 4.770698 6.759651 5.670142 2.097872 5.202019 39 H 4.219801 8.376341 6.925606 4.470137 7.328319 36 37 38 39 36 H 0.000000 37 H 2.392256 0.000000 38 H 4.032634 5.418232 0.000000 39 H 5.615606 6.923513 2.487661 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.706202 -1.082220 -0.797538 2 15 0 -4.685447 -0.112572 0.872793 3 8 0 -3.071712 -0.348621 0.638948 4 8 0 -1.131863 -1.220988 -0.791101 5 8 0 -3.163001 -2.590438 -0.584921 6 8 0 -5.056686 1.047581 -0.145579 7 8 0 -4.766285 0.641716 2.275896 8 8 0 1.652701 3.227210 0.911857 9 8 0 0.169405 3.022230 -1.255989 10 8 0 1.128396 0.105084 0.513513 11 8 0 -3.325926 -0.292324 -1.899238 12 8 0 -5.389345 -1.420462 0.782469 13 8 0 3.231332 0.059027 -1.637099 14 8 0 6.756363 -2.207714 0.183761 15 7 0 3.481576 0.147771 0.654687 16 7 0 4.975974 -1.056666 -0.673850 17 6 0 -0.284534 -0.214889 -1.408522 18 6 0 2.240966 0.917044 0.835626 19 6 0 0.237683 0.773452 -0.383140 20 6 0 2.122298 2.228754 0.026934 21 6 0 1.040238 1.912844 -1.035094 22 6 0 3.848164 -0.265195 -0.630725 23 6 0 5.782025 -1.508107 0.397546 24 6 0 4.198510 -0.269148 1.761819 25 6 0 5.300301 -1.044796 1.689878 26 1 0 -4.057361 -2.598196 -0.165806 27 1 0 -4.644394 0.841858 -1.022163 28 1 0 -5.070466 0.034479 2.971494 29 1 0 0.949033 3.699028 0.425003 30 1 0 0.500878 3.526506 -2.014793 31 1 0 5.255521 -1.357642 -1.601219 32 1 0 -0.848100 0.310541 -2.185164 33 1 0 0.547803 -0.764418 -1.850891 34 1 0 2.216731 1.182990 1.896560 35 1 0 -0.597151 1.209579 0.182349 36 1 0 3.080618 2.519025 -0.421456 37 1 0 1.508958 1.581689 -1.962292 38 1 0 3.808132 0.084327 2.709854 39 1 0 5.840743 -1.343786 2.577782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3788472 0.0837723 0.0790351 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2824.6784691535 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45976865 A.U. after 10 cycles Convg = 0.3299D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000415178 RMS 0.000068879 Step number 70 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 3.95D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00158 0.00304 0.00312 0.00373 0.00516 Eigenvalues --- 0.00563 0.00664 0.01046 0.01144 0.01173 Eigenvalues --- 0.01509 0.01787 0.02072 0.02506 0.02605 Eigenvalues --- 0.02646 0.02683 0.02807 0.02851 0.03011 Eigenvalues --- 0.03479 0.04001 0.04247 0.04653 0.05229 Eigenvalues --- 0.05353 0.05494 0.05779 0.05931 0.06053 Eigenvalues --- 0.06445 0.06521 0.06717 0.07612 0.08030 Eigenvalues --- 0.08641 0.10590 0.11960 0.13922 0.14438 Eigenvalues --- 0.14596 0.14756 0.15289 0.15545 0.15911 Eigenvalues --- 0.15993 0.16010 0.16051 0.16313 0.16437 Eigenvalues --- 0.16763 0.17194 0.17231 0.18174 0.18283 Eigenvalues --- 0.19775 0.19975 0.21178 0.21600 0.22409 Eigenvalues --- 0.22725 0.22940 0.23509 0.23721 0.24655 Eigenvalues --- 0.24714 0.24954 0.25454 0.26698 0.27826 Eigenvalues --- 0.28708 0.30936 0.31737 0.33653 0.33818 Eigenvalues --- 0.34213 0.34312 0.34431 0.34783 0.36107 Eigenvalues --- 0.37501 0.38657 0.41644 0.43328 0.45357 Eigenvalues --- 0.48247 0.48544 0.49011 0.50856 0.51169 Eigenvalues --- 0.51740 0.52116 0.53835 0.55031 0.57322 Eigenvalues --- 0.60766 0.61040 0.63300 0.64385 0.71588 Eigenvalues --- 0.77429 0.78063 0.81351 0.89662 0.93543 Eigenvalues --- 0.94899 0.95351 0.98237 0.99438 1.02309 Eigenvalues --- 1.331391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.82962 -1.15009 -0.03743 0.63444 -0.45035 DIIS coeff's: 0.24662 0.02958 -0.10288 0.09271 -0.05951 DIIS coeff's: -0.02568 -0.00749 0.02378 0.00418 -0.05512 DIIS coeff's: 0.06969 -0.04206 Cosine: 0.715 > 0.500 Length: 0.809 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00473725 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12535 0.00031 -0.00046 0.00025 -0.00020 3.12514 R2 2.98663 0.00016 -0.00045 0.00032 -0.00013 2.98650 R3 3.00496 -0.00042 -0.00006 -0.00035 -0.00041 3.00455 R4 2.81673 0.00001 0.00003 0.00001 0.00004 2.81677 R5 3.11349 -0.00008 0.00056 -0.00013 0.00042 3.11391 R6 3.00036 -0.00003 -0.00037 0.00017 -0.00020 3.00016 R7 3.01421 -0.00001 0.00018 -0.00004 0.00014 3.01435 R8 2.81195 0.00014 -0.00004 0.00007 0.00004 2.81199 R9 2.74590 0.00000 0.00028 0.00010 0.00037 2.74628 R10 1.86653 0.00022 0.00002 0.00014 0.00017 1.86669 R11 1.87141 0.00005 -0.00005 -0.00001 -0.00006 1.87135 R12 1.83714 -0.00000 0.00005 -0.00003 0.00003 1.83717 R13 2.67283 -0.00007 -0.00014 -0.00020 -0.00034 2.67249 R14 1.84651 0.00001 -0.00001 0.00002 0.00001 1.84652 R15 2.69767 0.00002 0.00025 -0.00008 0.00017 2.69784 R16 1.83211 -0.00002 0.00000 -0.00004 -0.00004 1.83207 R17 2.67304 -0.00001 -0.00042 -0.00002 -0.00044 2.67260 R18 2.70176 -0.00008 0.00002 -0.00003 -0.00002 2.70174 R19 2.31319 0.00003 0.00012 -0.00000 0.00011 2.31330 R20 2.30244 0.00000 -0.00001 -0.00000 -0.00001 2.30242 R21 2.77965 0.00003 0.00056 -0.00002 0.00054 2.78020 R22 2.64373 -0.00002 -0.00023 0.00002 -0.00021 2.64353 R23 2.61408 0.00000 -0.00003 0.00000 -0.00002 2.61406 R24 2.60497 0.00001 -0.00008 0.00001 -0.00007 2.60490 R25 2.67341 0.00001 0.00003 0.00003 0.00006 2.67347 R26 1.91669 0.00001 0.00000 0.00001 0.00001 1.91670 R27 2.86650 -0.00001 -0.00004 0.00014 0.00009 2.86659 R28 2.06738 -0.00000 0.00004 -0.00002 0.00002 2.06740 R29 2.06184 0.00000 -0.00009 0.00001 -0.00008 2.06177 R30 2.92062 0.00002 -0.00002 -0.00000 -0.00002 2.92060 R31 2.06741 0.00000 -0.00003 0.00001 -0.00002 2.06739 R32 2.90757 0.00001 0.00021 -0.00004 0.00017 2.90774 R33 2.07606 0.00003 -0.00002 -0.00002 -0.00004 2.07603 R34 2.92667 0.00001 0.00004 0.00011 0.00015 2.92682 R35 2.07327 0.00000 0.00000 0.00003 0.00004 2.07330 R36 2.06063 -0.00001 -0.00010 0.00002 -0.00008 2.06055 R37 2.74943 0.00001 -0.00003 0.00000 -0.00002 2.74941 R38 2.54990 0.00001 0.00001 0.00001 0.00002 2.54993 R39 2.04938 0.00001 0.00001 0.00000 0.00001 2.04939 R40 2.04392 0.00001 0.00001 0.00001 0.00001 2.04393 A1 1.82922 -0.00004 0.00047 -0.00009 0.00038 1.82961 A2 1.81428 -0.00007 0.00062 -0.00013 0.00048 1.81477 A3 1.89128 0.00022 -0.00047 -0.00003 -0.00051 1.89077 A4 1.77454 -0.00000 -0.00070 0.00013 -0.00057 1.77397 A5 2.05296 -0.00011 0.00024 -0.00014 0.00011 2.05307 A6 2.07376 -0.00001 -0.00001 0.00022 0.00020 2.07396 A7 1.81591 0.00015 -0.00008 -0.00003 -0.00012 1.81579 A8 1.81547 0.00004 0.00055 -0.00009 0.00046 1.81594 A9 1.90581 -0.00014 -0.00031 0.00017 -0.00014 1.90567 A10 1.77912 -0.00011 -0.00069 0.00006 -0.00063 1.77849 A11 2.08600 0.00005 0.00016 -0.00002 0.00014 2.08614 A12 2.03205 0.00003 0.00040 -0.00009 0.00030 2.03235 A13 1.98591 0.00029 0.00012 -0.00018 -0.00006 1.98584 A14 2.11572 -0.00031 -0.00072 -0.00013 -0.00085 2.11487 A15 1.90107 -0.00002 0.00004 -0.00026 -0.00022 1.90085 A16 1.89506 -0.00016 -0.00039 0.00002 -0.00037 1.89469 A17 1.92825 0.00002 0.00029 0.00005 0.00035 1.92859 A18 1.84235 -0.00000 0.00022 -0.00031 -0.00009 1.84226 A19 1.89310 -0.00001 0.00002 -0.00019 -0.00017 1.89293 A20 1.94388 0.00003 0.00050 0.00016 0.00063 1.94451 A21 2.08106 -0.00001 0.00011 -0.00003 0.00008 2.08114 A22 2.09012 0.00001 -0.00008 0.00006 -0.00002 2.09010 A23 2.10667 -0.00000 -0.00001 -0.00004 -0.00006 2.10661 A24 2.24679 -0.00000 -0.00003 -0.00001 -0.00005 2.24674 A25 2.00917 0.00000 0.00004 0.00002 0.00006 2.00923 A26 2.02719 0.00000 0.00000 -0.00001 -0.00001 2.02718 A27 1.94407 -0.00013 0.00019 -0.00010 0.00009 1.94416 A28 1.91112 0.00003 -0.00023 0.00007 -0.00016 1.91096 A29 1.84252 0.00004 -0.00031 0.00004 -0.00028 1.84224 A30 1.92229 0.00003 -0.00005 0.00014 0.00008 1.92237 A31 1.91729 0.00004 0.00031 -0.00012 0.00019 1.91748 A32 1.92522 -0.00002 0.00009 -0.00003 0.00006 1.92528 A33 1.91258 0.00002 0.00043 0.00019 0.00062 1.91320 A34 1.88350 -0.00001 0.00017 -0.00010 0.00006 1.88356 A35 1.92085 -0.00001 -0.00016 -0.00014 -0.00030 1.92055 A36 2.03114 -0.00001 -0.00026 0.00001 -0.00025 2.03090 A37 1.83911 0.00000 -0.00038 0.00010 -0.00028 1.83883 A38 1.87487 0.00000 0.00018 -0.00008 0.00011 1.87497 A39 1.91116 -0.00001 0.00018 0.00002 0.00021 1.91137 A40 1.86186 0.00000 0.00048 0.00008 0.00055 1.86240 A41 1.91366 0.00000 -0.00053 0.00007 -0.00045 1.91321 A42 1.95589 0.00001 -0.00017 -0.00008 -0.00024 1.95564 A43 1.92303 0.00001 0.00006 -0.00001 0.00005 1.92308 A44 1.89705 -0.00001 -0.00003 -0.00008 -0.00011 1.89695 A45 1.87261 0.00002 0.00016 -0.00008 0.00008 1.87269 A46 1.91884 0.00001 0.00004 0.00013 0.00017 1.91902 A47 1.93793 -0.00001 0.00001 -0.00007 -0.00005 1.93787 A48 1.81248 -0.00002 0.00008 0.00002 0.00009 1.81257 A49 1.95124 0.00000 -0.00022 0.00009 -0.00012 1.95111 A50 1.96491 0.00000 -0.00007 -0.00009 -0.00015 1.96476 A51 1.89955 0.00001 -0.00005 -0.00001 -0.00005 1.89950 A52 1.95390 -0.00001 -0.00016 -0.00007 -0.00023 1.95367 A53 1.94620 0.00000 -0.00017 -0.00006 -0.00024 1.94597 A54 1.79766 0.00000 0.00042 -0.00000 0.00041 1.79807 A55 1.93865 -0.00001 0.00008 0.00003 0.00011 1.93876 A56 1.92272 0.00000 -0.00007 0.00011 0.00004 1.92277 A57 2.14738 -0.00001 -0.00003 -0.00003 -0.00006 2.14732 A58 2.13961 -0.00000 -0.00006 0.00000 -0.00006 2.13955 A59 1.99611 0.00001 0.00009 0.00003 0.00012 1.99623 A60 2.10132 0.00000 -0.00002 0.00001 -0.00001 2.10130 A61 2.21865 0.00000 0.00005 0.00001 0.00006 2.21871 A62 1.96321 -0.00001 -0.00003 -0.00001 -0.00004 1.96317 A63 2.15768 0.00000 -0.00000 0.00002 0.00002 2.15769 A64 1.99858 -0.00000 0.00001 -0.00002 -0.00001 1.99857 A65 2.12691 0.00000 -0.00001 0.00000 -0.00001 2.12690 A66 2.09527 0.00000 -0.00001 0.00001 0.00000 2.09527 A67 2.06656 -0.00000 -0.00000 -0.00001 -0.00001 2.06655 A68 2.12132 0.00000 0.00002 -0.00000 0.00001 2.12133 D1 -3.12765 0.00015 0.00172 0.00007 0.00179 -3.12586 D2 -1.27169 0.00010 0.00134 0.00014 0.00147 -1.27022 D3 0.94984 0.00017 0.00141 0.00031 0.00172 0.95156 D4 -1.64142 -0.00002 0.00604 0.00068 0.00672 -1.63470 D5 2.75656 0.00007 0.00547 0.00081 0.00628 2.76284 D6 0.46006 0.00017 0.00593 0.00049 0.00642 0.46648 D7 0.79428 0.00014 0.00198 0.00031 0.00230 0.79658 D8 2.69103 0.00008 0.00245 0.00022 0.00267 2.69370 D9 -1.30839 -0.00009 0.00214 0.00032 0.00245 -1.30594 D10 -1.25088 -0.00018 -0.00156 -0.00061 -0.00218 -1.25306 D11 -3.10776 -0.00013 -0.00097 -0.00063 -0.00161 -3.10937 D12 0.99488 -0.00011 -0.00160 -0.00056 -0.00217 0.99272 D13 0.80026 -0.00009 -0.00192 0.00067 -0.00123 0.79903 D14 2.68426 -0.00004 -0.00155 0.00058 -0.00098 2.68328 D15 -1.33043 -0.00006 -0.00152 0.00048 -0.00104 -1.33147 D16 -1.83092 0.00013 0.00683 0.00272 0.00955 -1.82137 D17 2.56793 -0.00000 0.00697 0.00277 0.00974 2.57767 D18 0.26638 0.00000 0.00706 0.00281 0.00988 0.27626 D19 1.69603 -0.00002 -0.00678 0.00073 -0.00605 1.68998 D20 -0.43447 0.00001 -0.00669 0.00058 -0.00611 -0.44058 D21 -2.50688 -0.00001 -0.00651 0.00056 -0.00595 -2.51283 D22 -2.34957 -0.00001 0.00155 -0.00115 0.00040 -2.34916 D23 -0.38940 -0.00002 0.00175 -0.00111 0.00064 -0.38876 D24 1.79666 -0.00002 0.00170 -0.00117 0.00054 1.79720 D25 -2.65349 0.00002 0.00092 0.00149 0.00240 -2.65108 D26 1.65425 0.00002 0.00052 0.00154 0.00206 1.65631 D27 -0.50887 0.00002 0.00087 0.00148 0.00235 -0.50652 D28 -2.27891 0.00002 0.00354 0.00090 0.00445 -2.27447 D29 -0.05132 0.00002 0.00362 0.00098 0.00460 -0.04672 D30 1.98962 0.00001 0.00384 0.00076 0.00460 1.99422 D31 2.45169 -0.00001 -0.00435 -0.00094 -0.00530 2.44640 D32 0.33160 -0.00001 -0.00454 -0.00091 -0.00545 0.32615 D33 -1.71965 -0.00001 -0.00450 -0.00090 -0.00539 -1.72505 D34 1.14942 -0.00000 0.00009 -0.00029 -0.00020 1.14922 D35 -0.99284 0.00000 -0.00029 -0.00033 -0.00061 -0.99345 D36 -3.06764 0.00000 -0.00009 -0.00031 -0.00040 -3.06804 D37 -1.88212 -0.00000 -0.00010 -0.00017 -0.00028 -1.88240 D38 2.25880 -0.00000 -0.00048 -0.00021 -0.00069 2.25811 D39 0.18400 0.00000 -0.00028 -0.00019 -0.00047 0.18353 D40 0.08883 -0.00001 -0.00036 -0.00023 -0.00059 0.08823 D41 -3.06667 -0.00001 -0.00045 -0.00015 -0.00060 -3.06727 D42 3.11930 -0.00001 -0.00016 -0.00035 -0.00051 3.11879 D43 -0.03620 -0.00001 -0.00026 -0.00027 -0.00052 -0.03672 D44 3.06997 0.00001 0.00014 0.00009 0.00023 3.07021 D45 -0.07863 0.00001 0.00016 0.00015 0.00032 -0.07832 D46 0.04008 0.00000 -0.00007 0.00021 0.00015 0.04022 D47 -3.10853 0.00001 -0.00004 0.00027 0.00023 -3.10830 D48 -3.14007 0.00001 0.00043 0.00031 0.00074 -3.13933 D49 0.01535 0.00001 0.00052 0.00023 0.00075 0.01610 D50 -0.00720 0.00000 0.00037 0.00002 0.00040 -0.00680 D51 -3.13496 0.00000 0.00046 -0.00006 0.00040 -3.13455 D52 -3.13968 -0.00001 -0.00049 -0.00004 -0.00053 -3.14021 D53 0.00412 -0.00000 -0.00040 -0.00011 -0.00052 0.00360 D54 0.01070 -0.00000 -0.00043 0.00025 -0.00018 0.01052 D55 -3.12868 0.00000 -0.00035 0.00018 -0.00017 -3.12885 D56 1.16236 0.00001 -0.00206 0.00027 -0.00179 1.16056 D57 -3.05844 0.00001 -0.00145 0.00033 -0.00112 -3.05956 D58 -0.94380 0.00001 -0.00156 0.00017 -0.00139 -0.94519 D59 -2.99680 -0.00002 -0.00226 0.00038 -0.00188 -2.99868 D60 -0.93441 -0.00002 -0.00164 0.00044 -0.00121 -0.93562 D61 1.18023 -0.00001 -0.00176 0.00028 -0.00148 1.17876 D62 -0.87280 0.00001 -0.00198 0.00035 -0.00162 -0.87443 D63 1.18959 0.00001 -0.00137 0.00042 -0.00095 1.18863 D64 -2.97896 0.00001 -0.00148 0.00026 -0.00122 -2.98018 D65 1.78724 -0.00001 -0.00107 -0.00051 -0.00158 1.78566 D66 -0.24433 -0.00002 -0.00122 -0.00063 -0.00185 -0.24619 D67 -2.36728 -0.00001 -0.00107 -0.00059 -0.00167 -2.36895 D68 -2.33859 0.00001 -0.00055 -0.00032 -0.00088 -2.33946 D69 1.91303 -0.00000 -0.00070 -0.00045 -0.00115 1.91188 D70 -0.20992 0.00001 -0.00056 -0.00040 -0.00096 -0.21088 D71 -0.28331 0.00000 -0.00106 -0.00025 -0.00131 -0.28463 D72 -2.31488 -0.00000 -0.00122 -0.00037 -0.00159 -2.31647 D73 1.84535 0.00001 -0.00107 -0.00033 -0.00140 1.84395 D74 -2.54053 0.00001 0.00351 0.00056 0.00408 -2.53645 D75 -0.46442 0.00000 0.00353 0.00048 0.00401 -0.46041 D76 1.59352 0.00000 0.00371 0.00062 0.00434 1.59785 D77 1.65121 0.00002 0.00308 0.00053 0.00361 1.65482 D78 -2.55587 0.00001 0.00309 0.00045 0.00354 -2.55233 D79 -0.49793 0.00001 0.00328 0.00059 0.00387 -0.49406 D80 -0.47834 0.00001 0.00314 0.00065 0.00379 -0.47455 D81 1.59777 -0.00000 0.00315 0.00057 0.00372 1.60148 D82 -2.62748 -0.00000 0.00334 0.00071 0.00405 -2.62344 D83 0.45861 -0.00000 -0.00153 0.00009 -0.00144 0.45716 D84 -1.57927 -0.00001 -0.00164 0.00013 -0.00151 -1.58078 D85 2.63482 -0.00001 -0.00193 0.00005 -0.00188 2.63294 D86 2.45746 0.00001 -0.00128 0.00006 -0.00122 2.45624 D87 0.41959 0.00000 -0.00139 0.00010 -0.00129 0.41830 D88 -1.64951 0.00001 -0.00168 0.00002 -0.00166 -1.65117 D89 -1.71192 0.00000 -0.00153 0.00013 -0.00139 -1.71331 D90 2.53339 -0.00001 -0.00163 0.00017 -0.00146 2.53193 D91 0.46430 -0.00000 -0.00193 0.00009 -0.00183 0.46246 D92 3.14066 0.00000 0.00012 -0.00005 0.00007 3.14073 D93 -0.00905 -0.00000 0.00042 -0.00029 0.00013 -0.00892 D94 -0.00332 -0.00000 0.00003 0.00002 0.00005 -0.00327 D95 3.13016 -0.00000 0.00033 -0.00021 0.00011 3.13027 D96 -0.01835 0.00000 0.00018 -0.00008 0.00010 -0.01825 D97 3.13162 0.00000 -0.00012 0.00016 0.00004 3.13166 D98 3.13076 -0.00000 0.00016 -0.00015 0.00001 3.13077 D99 -0.00245 0.00000 -0.00015 0.00010 -0.00005 -0.00250 Item Value Threshold Converged? Maximum Force 0.000415 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.030666 0.010000 NO RMS Displacement 0.004748 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.765476 0.000000 3 O 1.653755 1.647811 0.000000 4 O 1.580388 4.077697 2.563262 0.000000 5 O 1.589941 3.252516 2.555996 2.457549 0.000000 6 O 3.239540 1.587614 2.550467 4.580776 4.125503 7 O 4.082349 1.595123 2.556464 5.108411 4.603987 8 O 6.362393 7.156407 5.923927 5.519638 7.696745 9 O 5.031545 6.150337 5.037069 4.464771 6.561054 10 O 4.217964 5.817673 4.215197 2.926763 5.180161 11 O 1.490571 3.093019 2.550969 2.627647 2.652407 12 O 3.130779 1.488041 2.557585 4.541944 2.860697 13 O 6.093840 8.293811 6.699761 4.614973 6.991549 14 O 9.570435 11.641392 10.001765 8.000377 9.946574 15 N 6.467350 8.163607 6.561601 5.020000 7.285565 16 N 7.673782 9.818177 8.172694 6.102011 8.273269 17 C 2.643346 4.955421 3.456969 1.453266 3.822305 18 C 5.575869 6.992694 5.455162 4.310752 6.591969 19 C 3.500849 5.148823 3.631453 2.453824 4.784146 20 C 5.909407 7.239574 5.821286 4.812266 7.175208 21 C 4.799750 6.357456 4.973242 3.821054 6.174442 22 C 6.598216 8.654473 7.023442 5.065110 7.377956 23 C 8.573967 10.559925 8.921820 7.013244 9.054420 24 C 7.402990 8.920338 7.348036 5.982707 8.060684 25 C 8.377410 10.052726 8.457213 6.890972 8.890925 26 H 2.126426 2.765631 2.585668 3.293192 0.987811 27 H 2.741491 2.121761 2.577774 4.081311 3.765093 28 H 4.583982 2.139099 3.092095 5.585130 4.810205 29 H 6.141015 6.809822 5.702164 5.481737 7.580486 30 H 5.743214 6.953996 5.891912 5.168055 7.270974 31 H 7.996459 10.307353 8.669361 6.429371 8.558796 32 H 2.705456 4.923711 3.651429 2.090403 4.042999 33 H 3.435906 5.933956 4.409815 2.037796 4.327942 34 H 6.049651 7.088798 5.640330 4.922261 7.020068 35 H 3.259891 4.340936 2.948613 2.673182 4.643402 36 H 6.822660 8.292305 6.860660 5.643757 8.065669 37 H 5.117954 7.012084 5.601563 4.024289 6.412299 38 H 7.486235 8.684115 7.190756 6.192700 8.155568 39 H 9.187053 10.725340 9.166955 7.740288 9.616465 6 7 8 9 10 6 O 0.000000 7 O 2.471708 0.000000 8 O 7.128442 7.042141 0.000000 9 O 5.689811 6.507980 2.634273 0.000000 10 O 6.282805 6.162514 3.189740 3.543334 0.000000 11 O 2.806630 4.515039 6.715458 4.861338 5.078660 12 O 2.657694 2.621604 8.430540 7.395103 6.687856 13 O 8.468419 8.908578 4.362499 4.277488 3.008400 14 O 12.249249 12.041279 7.491372 8.532462 6.094747 15 N 8.615262 8.408311 3.591140 4.783316 2.358366 16 N 10.255406 10.307339 5.649159 6.330181 4.191946 17 C 5.094525 5.861470 4.582165 3.274359 2.407070 18 C 7.357642 7.147014 2.385031 3.618772 1.414281 19 C 5.300484 5.658281 3.116020 2.413302 1.429701 20 C 7.271370 7.406466 1.414219 2.467601 2.394559 21 C 6.215647 6.793112 2.427678 1.427635 2.382558 22 C 9.004961 9.123786 4.404545 4.972591 2.974489 23 C 11.140966 10.916334 6.304206 7.399437 4.927795 24 C 9.534617 9.015004 4.407998 6.014142 3.335920 25 C 10.717621 10.213177 5.671295 7.179056 4.485433 26 H 3.780022 4.118311 8.224550 7.113885 5.881134 27 H 0.990274 3.305476 7.002357 5.284977 6.011817 28 H 3.279452 0.972186 7.703930 7.349910 6.647153 29 H 6.585005 6.729809 0.977139 1.972018 3.598192 30 H 6.358987 7.369090 3.159689 0.969491 4.300137 31 H 10.678657 10.917279 6.349746 6.720195 4.863734 32 H 4.734988 5.944933 4.937245 3.045128 3.351674 33 H 6.132284 6.870838 4.977867 3.853443 2.586341 34 H 7.551012 7.003738 2.338427 4.185024 2.063357 35 H 4.465552 4.688384 3.113169 2.436596 2.075010 36 H 8.267750 8.495666 2.077846 3.070451 3.242579 37 H 6.827134 7.620527 3.314606 2.089962 2.910401 38 H 9.358005 8.593915 4.214048 6.131638 3.465214 39 H 11.478214 10.785867 6.419687 8.118974 5.345670 11 12 13 14 15 11 O 0.000000 12 O 3.565859 0.000000 13 O 6.563412 9.061851 0.000000 14 O 10.464124 12.173432 4.569404 0.000000 15 N 7.279844 8.998060 2.307033 4.061332 0.000000 16 N 8.418847 10.460837 2.283926 2.286975 2.334252 17 C 3.082384 5.681551 3.524410 7.481365 4.305077 18 C 6.317207 7.970120 2.798556 5.530041 1.471217 19 C 4.014792 6.142518 3.319291 7.188472 3.461916 20 C 6.304169 8.376343 2.951390 6.417172 2.563669 21 C 4.966666 7.459053 2.931351 7.150196 3.453710 22 C 7.278465 9.403546 1.224148 3.590836 1.398894 23 C 9.464575 11.166177 3.619642 1.218390 2.846093 24 C 8.364365 9.695572 3.548960 3.576455 1.383302 25 C 9.368551 10.723483 4.070313 2.396031 2.408662 26 H 2.974954 2.012977 7.886478 10.817035 8.057894 27 H 1.949845 2.988423 7.928253 11.854700 8.319359 28 H 5.183316 2.649696 9.473976 12.335348 8.840104 29 H 6.295890 8.148281 4.765629 8.286895 4.367895 30 H 5.407676 8.177434 4.430046 8.766265 5.237415 31 H 8.643394 10.895667 2.470941 2.482202 3.240679 32 H 2.567643 5.693037 4.114629 8.345980 5.176710 33 H 3.904804 6.526811 2.803393 6.681335 3.957955 34 H 6.878069 8.107084 3.844436 5.919331 2.052770 35 H 3.742262 5.488461 4.388990 8.108792 4.242399 36 H 7.149607 9.409677 2.750044 6.017877 2.634536 37 H 5.184558 8.001534 2.321561 6.818579 3.577404 38 H 8.500138 9.507360 4.385023 4.508533 2.081904 39 H 10.251398 11.362297 5.151863 2.704849 3.389517 16 17 18 19 20 16 N 0.000000 17 C 5.369955 0.000000 18 C 3.695451 3.561620 0.000000 19 C 5.085255 1.516934 2.349596 0.000000 20 C 4.407780 3.717396 1.545517 2.416686 0.000000 21 C 4.942473 2.534019 2.435910 1.538710 1.548806 22 C 1.378455 4.198032 2.476293 3.762413 3.103654 23 C 1.414741 6.453705 4.314530 6.044361 5.243489 24 C 2.675234 5.487576 2.469410 4.623315 3.682179 25 C 2.385885 6.435690 3.733651 5.764222 4.855843 26 H 9.168757 4.632266 7.276162 5.460237 7.839301 27 H 9.803276 4.502030 7.126178 4.918517 6.981502 28 H 10.721952 6.483787 7.647251 6.306426 8.056871 29 H 6.327598 4.496588 3.094454 3.118691 1.922470 30 H 6.544537 3.871115 4.238547 3.210600 2.913113 31 H 1.014276 5.650954 4.494700 5.582966 5.032937 32 H 6.162498 1.094021 4.362223 2.154295 4.171009 33 H 4.580991 1.091039 3.590389 2.148521 3.866014 34 H 4.385926 4.374836 1.094017 3.048503 2.144369 35 H 6.075961 2.158235 2.929470 1.098586 2.910756 36 H 4.054890 4.444609 2.202557 3.336311 1.097146 37 H 4.542752 2.597158 2.968480 2.182580 2.179954 38 H 3.756976 5.812248 2.581230 4.774784 3.825751 39 H 3.376882 7.390788 4.594256 6.681429 5.752695 21 22 23 24 25 21 C 0.000000 22 C 3.575667 0.000000 23 C 6.019144 2.518296 0.000000 24 C 4.749311 2.417918 2.429771 0.000000 25 C 5.857946 2.846238 1.454923 1.349363 0.000000 26 H 6.858908 8.246736 9.906725 8.785078 9.657815 27 H 5.779349 8.564645 10.773959 9.331373 10.472719 28 H 7.527927 9.602096 11.238927 9.331989 10.484765 29 H 2.308684 5.023403 7.104424 5.300358 6.560373 30 H 1.963269 5.244103 7.685030 6.507433 7.593404 31 H 5.363914 2.028787 2.072440 3.689421 3.306223 32 H 2.730972 4.973186 7.337460 6.430022 7.388530 33 H 2.841318 3.544100 5.735934 5.154117 5.925954 34 H 3.242874 3.338541 4.711702 2.460460 3.809666 35 H 2.158176 4.752512 6.937674 5.263848 6.493150 36 H 2.215190 2.896364 4.917549 3.712667 4.698700 37 H 1.090397 3.264232 5.776736 4.952823 5.883065 38 H 5.003005 3.358912 3.432037 1.084491 2.131170 39 H 6.833606 3.927780 2.187193 2.125482 1.081601 26 27 28 29 30 26 H 0.000000 27 H 3.593469 0.000000 28 H 4.216928 4.097395 0.000000 29 H 8.063603 6.442154 7.475957 0.000000 30 H 7.852417 5.882034 8.236513 2.486549 0.000000 31 H 9.494391 10.148129 11.357843 6.943908 6.828734 32 H 4.779544 4.006292 6.664734 4.642730 3.492758 33 H 5.237773 5.498494 7.438541 5.026401 4.294733 34 H 7.605521 7.460160 7.435008 3.178924 4.872637 35 H 5.150088 4.230058 5.383833 2.944033 3.374931 36 H 8.781812 7.922664 9.152965 2.579232 3.196651 37 H 7.186800 6.263209 8.352715 3.238934 2.190384 38 H 8.788067 9.266456 8.862648 5.144233 6.716730 39 H 10.340348 11.293652 10.984990 7.348143 8.563308 31 32 33 34 35 31 H 0.000000 32 H 6.345030 0.000000 33 H 4.740304 1.793286 0.000000 34 H 5.284269 5.179722 4.539679 0.000000 35 H 6.633192 2.544448 3.056581 3.300194 0.000000 36 H 4.599259 4.838551 4.382240 2.810977 3.952293 37 H 4.774877 2.685591 2.537003 3.944547 3.028115 38 H 4.770664 6.758707 5.666243 2.097702 5.206226 39 H 4.219803 8.372555 6.919060 4.470029 7.331045 36 37 38 39 36 H 0.000000 37 H 2.391867 0.000000 38 H 4.031500 5.418697 0.000000 39 H 5.614551 6.923502 2.487685 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.702530 -1.086907 -0.795916 2 15 0 -4.679028 -0.109941 0.873471 3 8 0 -3.065349 -0.345360 0.637045 4 8 0 -1.128316 -1.226401 -0.791934 5 8 0 -3.158693 -2.593871 -0.574814 6 8 0 -5.053348 1.045946 -0.148453 7 8 0 -4.758296 0.650374 2.273490 8 8 0 1.649592 3.230971 0.905556 9 8 0 0.165458 3.021021 -1.260699 10 8 0 1.123541 0.109076 0.516342 11 8 0 -3.324252 -0.302430 -1.900389 12 8 0 -5.381681 -1.418948 0.789541 13 8 0 3.224134 0.054519 -1.636564 14 8 0 6.751194 -2.207493 0.186235 15 7 0 3.477499 0.150058 0.654522 16 7 0 4.970205 -1.058140 -0.672437 17 6 0 -0.282307 -0.219152 -1.409753 18 6 0 2.237212 0.920543 0.834853 19 6 0 0.234799 0.773089 -0.385473 20 6 0 2.118852 2.230400 0.023134 21 6 0 1.036935 1.912285 -1.038496 22 6 0 3.842405 -0.266680 -0.630031 23 6 0 5.777326 -1.507015 0.399272 24 6 0 4.195616 -0.263997 1.761948 25 6 0 5.297138 -1.040127 1.690874 26 1 0 -4.053319 -2.599387 -0.156025 27 1 0 -4.641588 0.837546 -1.024618 28 1 0 -5.052184 0.043863 2.974147 29 1 0 0.945797 3.701520 0.417647 30 1 0 0.495668 3.523344 -2.021321 31 1 0 5.248725 -1.361528 -1.599334 32 1 0 -0.845689 0.302780 -2.188899 33 1 0 0.552410 -0.767552 -1.848925 34 1 0 2.214448 1.188960 1.895187 35 1 0 -0.602604 1.209239 0.176150 36 1 0 3.077327 2.519335 -0.425832 37 1 0 1.505821 1.580603 -1.965372 38 1 0 3.806379 0.092121 2.709468 39 1 0 5.838523 -1.336843 2.578976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3784835 0.0839535 0.0791826 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2825.5718610430 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45977303 A.U. after 9 cycles Convg = 0.9147D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000397648 RMS 0.000058943 Step number 71 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 3.05D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00142 0.00269 0.00302 0.00370 0.00510 Eigenvalues --- 0.00563 0.00592 0.01018 0.01141 0.01175 Eigenvalues --- 0.01505 0.01784 0.01995 0.02502 0.02604 Eigenvalues --- 0.02645 0.02683 0.02804 0.02847 0.03022 Eigenvalues --- 0.03479 0.03947 0.04250 0.04656 0.05239 Eigenvalues --- 0.05354 0.05494 0.05775 0.05919 0.06056 Eigenvalues --- 0.06440 0.06496 0.06711 0.07613 0.08019 Eigenvalues --- 0.08640 0.10584 0.11961 0.13894 0.14455 Eigenvalues --- 0.14559 0.14777 0.15297 0.15587 0.15917 Eigenvalues --- 0.15998 0.16011 0.16095 0.16318 0.16447 Eigenvalues --- 0.16783 0.17148 0.17254 0.18075 0.18312 Eigenvalues --- 0.19740 0.19966 0.21179 0.21586 0.22406 Eigenvalues --- 0.22623 0.22772 0.23553 0.23728 0.24658 Eigenvalues --- 0.24710 0.24954 0.25440 0.26615 0.27735 Eigenvalues --- 0.28719 0.30929 0.31551 0.33653 0.33808 Eigenvalues --- 0.34216 0.34313 0.34435 0.34782 0.36103 Eigenvalues --- 0.37426 0.38659 0.41758 0.43417 0.45336 Eigenvalues --- 0.48121 0.48541 0.48934 0.50463 0.51115 Eigenvalues --- 0.51749 0.52137 0.53516 0.54801 0.57160 Eigenvalues --- 0.61015 0.61054 0.63393 0.64574 0.71275 Eigenvalues --- 0.77393 0.77652 0.80050 0.91275 0.93534 Eigenvalues --- 0.93830 0.95199 0.98998 0.99972 1.02505 Eigenvalues --- 1.336321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.432 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.01654 -1.07394 -0.39686 0.40732 0.17856 DIIS coeff's: -0.08820 0.04117 -0.06908 0.03343 -0.04107 DIIS coeff's: -0.01107 0.00425 -0.00964 0.02019 -0.00270 DIIS coeff's: -0.02341 0.01450 Cosine: 0.862 > 0.500 Length: 1.251 GDIIS step was calculated using 17 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00601980 RMS(Int)= 0.00001206 Iteration 2 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12514 0.00040 0.00022 0.00039 0.00061 3.12575 R2 2.98650 0.00028 0.00069 0.00016 0.00084 2.98734 R3 3.00455 -0.00028 -0.00058 -0.00017 -0.00075 3.00380 R4 2.81677 0.00001 -0.00014 0.00003 -0.00011 2.81666 R5 3.11391 -0.00018 -0.00001 -0.00040 -0.00040 3.11351 R6 3.00016 0.00005 0.00001 0.00012 0.00013 3.00028 R7 3.01435 -0.00009 -0.00010 -0.00008 -0.00018 3.01417 R8 2.81199 0.00010 0.00018 0.00003 0.00020 2.81219 R9 2.74628 -0.00005 0.00028 -0.00015 0.00014 2.74641 R10 1.86669 0.00017 0.00058 0.00007 0.00065 1.86735 R11 1.87135 0.00006 -0.00027 0.00012 -0.00016 1.87119 R12 1.83717 -0.00001 0.00002 -0.00002 -0.00000 1.83717 R13 2.67249 0.00001 -0.00028 0.00010 -0.00018 2.67231 R14 1.84652 0.00002 0.00004 -0.00000 0.00004 1.84657 R15 2.69784 0.00001 0.00014 -0.00002 0.00012 2.69796 R16 1.83207 -0.00001 -0.00004 0.00001 -0.00003 1.83204 R17 2.67260 0.00002 -0.00033 0.00009 -0.00023 2.67237 R18 2.70174 -0.00003 -0.00012 0.00010 -0.00003 2.70172 R19 2.31330 0.00001 0.00008 -0.00002 0.00006 2.31336 R20 2.30242 0.00000 -0.00001 -0.00000 -0.00001 2.30241 R21 2.78020 -0.00003 0.00033 -0.00016 0.00017 2.78037 R22 2.64353 0.00000 -0.00016 0.00004 -0.00012 2.64341 R23 2.61406 0.00001 0.00001 -0.00000 0.00001 2.61407 R24 2.60490 0.00002 -0.00000 0.00002 0.00002 2.60492 R25 2.67347 0.00001 0.00004 -0.00002 0.00002 2.67350 R26 1.91670 0.00001 0.00002 -0.00001 0.00002 1.91672 R27 2.86659 0.00001 0.00016 0.00002 0.00018 2.86677 R28 2.06740 0.00000 -0.00001 0.00003 0.00002 2.06742 R29 2.06177 0.00000 -0.00004 -0.00001 -0.00004 2.06172 R30 2.92060 0.00000 -0.00000 -0.00004 -0.00004 2.92056 R31 2.06739 -0.00000 -0.00001 -0.00001 -0.00001 2.06738 R32 2.90774 0.00001 0.00018 -0.00002 0.00016 2.90790 R33 2.07603 0.00001 0.00003 -0.00004 -0.00002 2.07601 R34 2.92682 0.00000 0.00010 -0.00000 0.00010 2.92692 R35 2.07330 0.00001 0.00007 -0.00000 0.00007 2.07337 R36 2.06055 0.00000 -0.00002 0.00002 -0.00001 2.06054 R37 2.74941 0.00001 0.00002 0.00002 0.00003 2.74944 R38 2.54993 -0.00000 0.00000 -0.00001 -0.00001 2.54992 R39 2.04939 0.00001 0.00002 -0.00000 0.00001 2.04941 R40 2.04393 0.00001 0.00003 -0.00001 0.00002 2.04395 A1 1.82961 -0.00004 0.00018 -0.00018 -0.00000 1.82960 A2 1.81477 -0.00009 0.00021 -0.00015 0.00005 1.81482 A3 1.89077 0.00019 -0.00009 -0.00004 -0.00014 1.89064 A4 1.77397 0.00003 -0.00010 0.00003 -0.00007 1.77389 A5 2.05307 -0.00010 -0.00043 0.00010 -0.00032 2.05275 A6 2.07396 -0.00001 0.00030 0.00017 0.00048 2.07444 A7 1.81579 0.00012 -0.00027 0.00018 -0.00009 1.81570 A8 1.81594 0.00002 0.00049 0.00017 0.00067 1.81660 A9 1.90567 -0.00011 0.00019 -0.00023 -0.00004 1.90562 A10 1.77849 -0.00005 -0.00006 -0.00004 -0.00011 1.77839 A11 2.08614 0.00003 -0.00021 -0.00002 -0.00023 2.08591 A12 2.03235 0.00001 -0.00008 -0.00000 -0.00008 2.03227 A13 1.98584 0.00020 0.00080 -0.00002 0.00078 1.98662 A14 2.11487 -0.00020 -0.00122 -0.00005 -0.00128 2.11359 A15 1.90085 0.00000 0.00032 0.00010 0.00042 1.90127 A16 1.89469 -0.00012 -0.00009 -0.00013 -0.00022 1.89446 A17 1.92859 0.00001 0.00054 -0.00015 0.00039 1.92898 A18 1.84226 0.00002 -0.00000 0.00010 0.00009 1.84235 A19 1.89293 0.00002 -0.00001 0.00014 0.00012 1.89305 A20 1.94451 -0.00000 0.00054 -0.00012 0.00038 1.94488 A21 2.08114 -0.00000 0.00001 0.00004 0.00005 2.08119 A22 2.09010 -0.00000 -0.00001 -0.00000 -0.00001 2.09009 A23 2.10661 0.00000 -0.00003 0.00002 -0.00001 2.10660 A24 2.24674 -0.00000 -0.00004 0.00000 -0.00004 2.24671 A25 2.00923 -0.00000 0.00003 -0.00003 0.00000 2.00924 A26 2.02718 0.00000 0.00001 0.00002 0.00003 2.02721 A27 1.94416 -0.00007 0.00028 -0.00009 0.00020 1.94436 A28 1.91096 0.00001 -0.00020 -0.00002 -0.00021 1.91075 A29 1.84224 0.00004 -0.00017 0.00004 -0.00013 1.84211 A30 1.92237 0.00002 0.00001 0.00006 0.00008 1.92245 A31 1.91748 0.00002 -0.00000 0.00006 0.00005 1.91753 A32 1.92528 -0.00001 0.00006 -0.00006 0.00001 1.92529 A33 1.91320 0.00000 0.00037 0.00008 0.00046 1.91366 A34 1.88356 0.00000 0.00007 0.00004 0.00009 1.88365 A35 1.92055 -0.00001 -0.00019 -0.00010 -0.00028 1.92027 A36 2.03090 -0.00000 -0.00011 -0.00004 -0.00015 2.03075 A37 1.83883 0.00000 -0.00015 -0.00004 -0.00019 1.83863 A38 1.87497 0.00000 -0.00002 0.00005 0.00003 1.87501 A39 1.91137 -0.00001 0.00011 -0.00001 0.00011 1.91148 A40 1.86240 0.00001 0.00047 -0.00004 0.00041 1.86281 A41 1.91321 -0.00000 -0.00037 -0.00008 -0.00044 1.91277 A42 1.95564 0.00001 -0.00023 0.00019 -0.00003 1.95561 A43 1.92308 0.00000 0.00014 -0.00006 0.00008 1.92315 A44 1.89695 -0.00001 -0.00012 -0.00001 -0.00013 1.89682 A45 1.87269 0.00001 -0.00005 0.00008 0.00004 1.87272 A46 1.91902 -0.00001 0.00023 -0.00016 0.00007 1.91909 A47 1.93787 0.00000 0.00010 0.00002 0.00012 1.93799 A48 1.81257 -0.00001 0.00008 -0.00002 0.00005 1.81262 A49 1.95111 -0.00000 -0.00008 0.00004 -0.00004 1.95107 A50 1.96476 -0.00000 -0.00027 0.00004 -0.00023 1.96454 A51 1.89950 0.00002 0.00019 0.00002 0.00022 1.89972 A52 1.95367 -0.00002 -0.00032 -0.00004 -0.00036 1.95332 A53 1.94597 0.00000 -0.00023 0.00007 -0.00017 1.94579 A54 1.79807 0.00000 0.00035 -0.00004 0.00029 1.79835 A55 1.93876 -0.00000 0.00004 0.00008 0.00012 1.93888 A56 1.92277 0.00000 0.00002 -0.00008 -0.00006 1.92270 A57 2.14732 -0.00000 -0.00003 0.00001 -0.00001 2.14730 A58 2.13955 0.00000 -0.00005 0.00001 -0.00004 2.13951 A59 1.99623 -0.00000 0.00008 -0.00002 0.00006 1.99629 A60 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A61 2.21871 -0.00000 0.00003 -0.00002 0.00001 2.21872 A62 1.96317 -0.00000 -0.00003 0.00001 -0.00002 1.96315 A63 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A64 1.99857 -0.00000 -0.00003 0.00001 -0.00001 1.99855 A65 2.12690 0.00000 0.00003 -0.00001 0.00001 2.12692 A66 2.09527 0.00000 0.00001 -0.00000 0.00001 2.09528 A67 2.06655 -0.00000 -0.00002 0.00000 -0.00002 2.06653 A68 2.12133 -0.00000 0.00001 -0.00000 0.00001 2.12134 D1 -3.12586 0.00010 0.00667 0.00001 0.00668 -3.11918 D2 -1.27022 0.00009 0.00669 -0.00007 0.00662 -1.26360 D3 0.95156 0.00013 0.00713 0.00002 0.00715 0.95871 D4 -1.63470 -0.00004 0.00364 0.00089 0.00453 -1.63017 D5 2.76284 0.00006 0.00340 0.00110 0.00450 2.76734 D6 0.46648 0.00011 0.00339 0.00077 0.00416 0.47064 D7 0.79658 0.00009 -0.00287 0.00054 -0.00233 0.79426 D8 2.69370 0.00004 -0.00265 0.00031 -0.00234 2.69137 D9 -1.30594 -0.00007 -0.00310 0.00061 -0.00249 -1.30842 D10 -1.25306 -0.00012 -0.00300 -0.00020 -0.00320 -1.25626 D11 -3.10937 -0.00011 -0.00301 -0.00027 -0.00328 -3.11264 D12 0.99272 -0.00007 -0.00332 -0.00024 -0.00356 0.98915 D13 0.79903 -0.00006 -0.00637 0.00020 -0.00616 0.79287 D14 2.68328 -0.00002 -0.00593 0.00043 -0.00551 2.67777 D15 -1.33147 -0.00004 -0.00625 0.00037 -0.00588 -1.33735 D16 -1.82137 0.00010 0.00638 0.00087 0.00725 -1.81413 D17 2.57767 -0.00002 0.00654 0.00064 0.00718 2.58485 D18 0.27626 -0.00002 0.00692 0.00070 0.00763 0.28389 D19 1.68998 -0.00002 -0.00666 -0.00082 -0.00747 1.68250 D20 -0.44058 0.00000 -0.00673 -0.00083 -0.00756 -0.44814 D21 -2.51283 -0.00001 -0.00661 -0.00077 -0.00739 -2.52021 D22 -2.34916 -0.00000 -0.00057 -0.00017 -0.00074 -2.34990 D23 -0.38876 -0.00001 -0.00039 -0.00024 -0.00063 -0.38939 D24 1.79720 -0.00001 -0.00050 -0.00028 -0.00079 1.79641 D25 -2.65108 0.00001 0.00311 0.00000 0.00310 -2.64798 D26 1.65631 0.00001 0.00274 0.00007 0.00282 1.65913 D27 -0.50652 0.00002 0.00313 0.00016 0.00329 -0.50323 D28 -2.27447 0.00001 0.00337 -0.00030 0.00307 -2.27140 D29 -0.04672 0.00001 0.00352 -0.00027 0.00326 -0.04346 D30 1.99422 0.00000 0.00344 -0.00024 0.00319 1.99742 D31 2.44640 0.00001 -0.00421 0.00063 -0.00358 2.44282 D32 0.32615 -0.00000 -0.00427 0.00043 -0.00385 0.32230 D33 -1.72505 0.00000 -0.00420 0.00051 -0.00369 -1.72874 D34 1.14922 0.00001 -0.00052 0.00047 -0.00006 1.14916 D35 -0.99345 0.00000 -0.00084 0.00039 -0.00044 -0.99390 D36 -3.06804 0.00000 -0.00064 0.00037 -0.00026 -3.06830 D37 -1.88240 0.00000 -0.00016 -0.00012 -0.00028 -1.88269 D38 2.25811 -0.00000 -0.00047 -0.00021 -0.00067 2.25744 D39 0.18353 -0.00000 -0.00027 -0.00022 -0.00049 0.18304 D40 0.08823 -0.00001 -0.00020 -0.00027 -0.00047 0.08776 D41 -3.06727 -0.00001 -0.00008 -0.00033 -0.00041 -3.06768 D42 3.11879 -0.00000 -0.00057 0.00032 -0.00024 3.11854 D43 -0.03672 -0.00000 -0.00045 0.00027 -0.00018 -0.03690 D44 3.07021 0.00001 0.00003 0.00038 0.00041 3.07061 D45 -0.07832 0.00001 0.00004 0.00044 0.00048 -0.07784 D46 0.04022 0.00000 0.00040 -0.00022 0.00017 0.04040 D47 -3.10830 0.00000 0.00041 -0.00016 0.00025 -3.10806 D48 -3.13933 0.00000 0.00033 -0.00023 0.00010 -3.13923 D49 0.01610 0.00000 0.00022 -0.00017 0.00004 0.01615 D50 -0.00680 -0.00000 0.00060 -0.00058 0.00002 -0.00678 D51 -3.13455 -0.00000 0.00048 -0.00052 -0.00004 -3.13459 D52 -3.14021 -0.00000 0.00024 -0.00015 0.00008 -3.14013 D53 0.00360 -0.00000 0.00009 0.00001 0.00011 0.00371 D54 0.01052 0.00001 -0.00003 0.00020 0.00017 0.01069 D55 -3.12885 0.00001 -0.00017 0.00036 0.00019 -3.12866 D56 1.16056 0.00001 -0.00154 0.00040 -0.00114 1.15943 D57 -3.05956 0.00002 -0.00103 0.00046 -0.00058 -3.06014 D58 -0.94519 0.00002 -0.00125 0.00054 -0.00071 -0.94590 D59 -2.99868 -0.00001 -0.00159 0.00037 -0.00122 -2.99990 D60 -0.93562 -0.00000 -0.00108 0.00043 -0.00066 -0.93628 D61 1.17876 -0.00000 -0.00130 0.00050 -0.00079 1.17796 D62 -0.87443 -0.00000 -0.00151 0.00037 -0.00113 -0.87556 D63 1.18863 0.00000 -0.00099 0.00043 -0.00057 1.18806 D64 -2.98018 0.00001 -0.00121 0.00051 -0.00070 -2.98088 D65 1.78566 -0.00001 -0.00105 -0.00015 -0.00120 1.78446 D66 -0.24619 -0.00001 -0.00133 0.00001 -0.00132 -0.24750 D67 -2.36895 0.00000 -0.00100 -0.00005 -0.00105 -2.37000 D68 -2.33946 -0.00000 -0.00058 -0.00004 -0.00062 -2.34008 D69 1.91188 -0.00000 -0.00086 0.00012 -0.00074 1.91114 D70 -0.21088 0.00001 -0.00053 0.00006 -0.00048 -0.21136 D71 -0.28463 -0.00000 -0.00085 -0.00008 -0.00093 -0.28556 D72 -2.31647 0.00000 -0.00113 0.00008 -0.00105 -2.31752 D73 1.84395 0.00001 -0.00081 0.00002 -0.00079 1.84317 D74 -2.53645 0.00001 0.00331 -0.00035 0.00297 -2.53348 D75 -0.46041 -0.00000 0.00322 -0.00041 0.00281 -0.45760 D76 1.59785 -0.00000 0.00345 -0.00050 0.00296 1.60081 D77 1.65482 0.00002 0.00301 -0.00042 0.00260 1.65742 D78 -2.55233 0.00000 0.00292 -0.00048 0.00244 -2.54989 D79 -0.49406 0.00000 0.00315 -0.00057 0.00258 -0.49148 D80 -0.47455 0.00001 0.00307 -0.00046 0.00261 -0.47195 D81 1.60148 -0.00000 0.00298 -0.00053 0.00245 1.60393 D82 -2.62344 -0.00000 0.00321 -0.00061 0.00259 -2.62084 D83 0.45716 0.00000 -0.00095 0.00020 -0.00075 0.45642 D84 -1.58078 -0.00001 -0.00123 0.00023 -0.00100 -1.58178 D85 2.63294 -0.00001 -0.00147 0.00020 -0.00127 2.63167 D86 2.45624 0.00001 -0.00086 0.00021 -0.00065 2.45559 D87 0.41830 0.00000 -0.00114 0.00024 -0.00091 0.41739 D88 -1.65117 0.00000 -0.00138 0.00021 -0.00118 -1.65234 D89 -1.71331 0.00000 -0.00106 0.00027 -0.00079 -1.71411 D90 2.53193 -0.00001 -0.00134 0.00029 -0.00105 2.53088 D91 0.46246 -0.00001 -0.00158 0.00026 -0.00132 0.46115 D92 3.14073 -0.00000 -0.00033 0.00023 -0.00010 3.14064 D93 -0.00892 -0.00000 -0.00032 0.00007 -0.00025 -0.00917 D94 -0.00327 -0.00000 -0.00018 0.00006 -0.00012 -0.00339 D95 3.13027 -0.00000 -0.00017 -0.00010 -0.00027 3.12999 D96 -0.01825 -0.00000 -0.00006 0.00005 -0.00001 -0.01826 D97 3.13166 0.00000 -0.00006 0.00021 0.00015 3.13181 D98 3.13077 -0.00000 -0.00007 -0.00002 -0.00009 3.13068 D99 -0.00250 0.00000 -0.00007 0.00015 0.00007 -0.00243 Item Value Threshold Converged? Maximum Force 0.000398 0.002500 YES RMS Force 0.000059 0.001667 YES Maximum Displacement 0.035064 0.010000 NO RMS Displacement 0.006040 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.766270 0.000000 3 O 1.654077 1.647597 0.000000 4 O 1.580834 4.078433 2.563868 0.000000 5 O 1.589542 3.248793 2.555998 2.457512 0.000000 6 O 3.242500 1.587681 2.550260 4.586158 4.123078 7 O 4.083368 1.595029 2.556884 5.109404 4.600707 8 O 6.358765 7.147153 5.914259 5.521321 7.693708 9 O 5.029055 6.146936 5.030008 4.466687 6.559135 10 O 4.212996 5.805567 4.203353 2.926541 5.176893 11 O 1.490511 3.097962 2.551065 2.627726 2.652381 12 O 3.129681 1.488149 2.557453 4.539172 2.853934 13 O 6.086902 8.284186 6.688085 4.608213 6.986875 14 O 9.564977 11.629417 9.991055 7.994896 9.943590 15 N 6.461887 8.151531 6.550084 5.016936 7.281929 16 N 7.667663 9.807009 8.161397 6.095954 8.269523 17 C 2.642853 4.955369 3.454096 1.453338 3.822701 18 C 5.571108 6.981069 5.443897 4.310061 6.588653 19 C 3.496508 5.141752 3.622384 2.454127 4.781179 20 C 5.905359 7.230800 5.811184 4.812322 7.172421 21 C 4.796349 6.351869 4.964742 3.821379 6.172391 22 C 6.591941 8.643523 7.011814 5.059587 7.373885 23 C 8.568458 10.547794 8.910856 7.008241 9.051224 24 C 7.398145 8.907207 7.337025 5.980478 8.057547 25 C 8.372455 10.039621 8.446382 6.887717 8.887948 26 H 2.126605 2.759959 2.585041 3.293274 0.988157 27 H 2.743618 2.121605 2.574822 4.085437 3.764281 28 H 4.581681 2.139279 3.089414 5.580112 4.803834 29 H 6.138616 6.803312 5.694383 5.484710 7.578430 30 H 5.739598 6.950926 5.884465 5.168223 7.268079 31 H 7.989977 10.296927 8.658149 6.422142 8.554821 32 H 2.705750 4.927857 3.651012 2.090319 4.043271 33 H 3.437452 5.934476 4.407583 2.037744 4.331307 34 H 6.045771 7.076367 5.629759 4.923276 7.017132 35 H 3.253384 4.331532 2.937696 2.673890 4.637857 36 H 6.818560 8.284101 6.850675 5.642837 8.063017 37 H 5.115559 7.008507 5.594435 4.024066 6.411783 38 H 7.481986 8.670332 7.180150 6.192043 8.152642 39 H 9.182445 10.711663 9.156476 7.737584 9.613735 6 7 8 9 10 6 O 0.000000 7 O 2.471581 0.000000 8 O 7.124173 7.030683 0.000000 9 O 5.691603 6.504166 2.633736 0.000000 10 O 6.277058 6.147726 3.188998 3.542946 0.000000 11 O 2.813904 4.519576 6.710514 4.857368 5.073645 12 O 2.657668 2.621552 8.420645 7.391100 6.674336 13 O 8.466486 8.896667 4.362904 4.277105 3.008538 14 O 12.245039 12.025232 7.491350 8.531860 6.095705 15 N 8.610274 8.392856 3.591291 4.782908 2.358724 16 N 10.252050 10.292821 5.649303 6.329649 4.192693 17 C 5.100525 5.860922 4.583079 3.276200 2.407228 18 C 7.352438 7.132337 2.384969 3.618464 1.414158 19 C 5.299085 5.650531 3.117031 2.413611 1.429688 20 C 7.268753 7.395388 1.414123 2.467400 2.394520 21 C 6.216114 6.786284 2.427707 1.427697 2.382979 22 C 9.001624 9.109871 4.404772 4.972144 2.974958 23 C 11.136469 10.900271 6.304234 7.398887 4.928665 24 C 9.528369 8.997784 4.408011 6.013723 3.336400 25 C 10.711679 10.195800 5.671257 7.178550 4.486140 26 H 3.774751 4.112937 8.218423 7.110246 5.874851 27 H 0.990191 3.304103 6.994884 5.282520 6.004985 28 H 3.281154 0.972186 7.685933 7.341624 6.624194 29 H 6.582847 6.721975 0.977161 1.971574 3.597971 30 H 6.361303 7.366010 3.160750 0.969474 4.300260 31 H 10.676260 10.903722 6.349929 6.719630 4.864442 32 H 4.745393 5.949254 4.939028 3.048039 3.351913 33 H 6.139514 6.869593 4.977424 3.855029 2.587039 34 H 7.544459 6.987671 2.338603 4.185026 2.063046 35 H 4.460210 4.679893 3.115988 2.436154 2.074678 36 H 8.266224 8.484986 2.077873 3.070464 3.242845 37 H 6.830090 7.615459 3.314317 2.089895 2.912324 38 H 9.350557 8.575715 4.214032 6.131296 3.465407 39 H 11.471482 10.767559 6.419637 8.118492 5.346341 11 12 13 14 15 11 O 0.000000 12 O 3.570510 0.000000 13 O 6.557172 9.050203 0.000000 14 O 10.459480 12.158667 4.569427 0.000000 15 N 7.274585 8.983975 2.306994 4.061345 0.000000 16 N 8.413546 10.447199 2.283934 2.286988 2.334251 17 C 3.081891 5.679182 3.517965 7.476593 4.302024 18 C 6.312138 7.957045 2.798583 5.530170 1.471306 19 C 4.009612 6.134013 3.316458 7.187227 3.461173 20 C 6.299406 8.366553 2.951861 6.416888 2.563609 21 C 4.962361 7.452469 2.930522 7.149495 3.453351 22 C 7.272828 9.390416 1.224178 3.590842 1.398831 23 C 9.459752 11.151399 3.619658 1.218385 2.846112 24 C 8.359621 9.680187 3.548932 3.576469 1.383309 25 C 9.363931 10.707819 4.070300 2.396049 2.408664 26 H 2.976453 2.004419 7.880564 10.812121 8.051608 27 H 1.956853 2.990476 7.925179 11.850725 8.313418 28 H 5.186722 2.650911 9.453998 12.308761 8.815267 29 H 6.291772 8.141331 4.765830 8.286733 4.368090 30 H 5.402448 8.173667 4.430391 8.766433 5.237994 31 H 8.637936 10.882729 2.470931 2.482256 3.240670 32 H 2.567863 5.694742 4.108338 8.340969 5.174080 33 H 3.907196 6.525387 2.795419 6.674992 3.953446 34 H 6.873574 8.093268 3.844429 5.919201 2.052697 35 H 3.733687 5.478033 4.386720 8.108814 4.243130 36 H 7.145072 9.400332 2.751306 6.017296 2.634404 37 H 5.181568 7.996917 2.321360 6.818127 3.577502 38 H 8.495656 9.491455 4.384983 4.508562 2.081908 39 H 10.247028 11.345920 5.151858 2.704863 3.389533 16 17 18 19 20 16 N 0.000000 17 C 5.364584 0.000000 18 C 3.695565 3.560648 0.000000 19 C 5.083492 1.517029 2.349784 0.000000 20 C 4.407730 3.717008 1.545495 2.417069 0.000000 21 C 4.941730 2.534143 2.435977 1.538795 1.548858 22 C 1.378465 4.192904 2.476353 3.760523 3.103775 23 C 1.414753 6.449245 4.314662 6.043223 5.243252 24 C 2.675239 5.485236 2.469485 4.623198 3.681896 25 C 2.385893 6.432559 3.733741 5.763785 4.855501 26 H 9.163314 4.632316 7.269854 5.455333 7.833958 27 H 9.799577 4.506258 7.119415 4.914397 6.976250 28 H 10.697853 6.477269 7.624047 6.292299 8.038617 29 H 6.327576 4.498673 3.094694 3.120322 1.922468 30 H 6.544770 3.871196 4.239224 3.210291 2.914243 31 H 1.014285 5.644710 4.494796 5.580735 5.032959 32 H 6.157079 1.094031 4.361754 2.154444 4.171238 33 H 4.573981 1.091017 3.588401 2.148625 3.864517 34 H 4.385847 4.375233 1.094011 3.049800 2.144372 35 H 6.075212 2.158367 2.931057 1.098577 2.912364 36 H 4.054872 4.443285 2.202538 3.336311 1.097182 37 H 4.542366 2.596707 2.969113 2.182741 2.179951 38 H 3.756986 5.811137 2.581247 4.775338 3.825435 39 H 3.376895 7.388091 4.594346 6.681288 5.752319 21 22 23 24 25 21 C 0.000000 22 C 3.574995 0.000000 23 C 6.018517 2.518294 0.000000 24 C 4.749051 2.417860 2.429790 0.000000 25 C 5.857520 2.846195 1.454941 1.349360 0.000000 26 H 6.855072 8.240834 9.901380 8.778848 9.652007 27 H 5.776755 8.560489 10.769429 9.324624 10.466663 28 H 7.515100 9.579178 11.212515 9.304490 10.456708 29 H 2.308947 5.023507 7.104354 5.300494 6.560371 30 H 1.963394 5.244495 7.685311 6.508027 7.593851 31 H 5.363037 2.028805 2.072478 3.689433 3.306254 32 H 2.731439 4.968307 7.332947 6.428014 7.385553 33 H 2.841187 3.537376 5.729829 5.150155 5.921131 34 H 3.243324 3.338460 4.711584 2.460287 3.809487 35 H 2.158147 4.751622 6.937875 5.265535 6.494424 36 H 2.215104 2.896762 4.917044 3.712005 4.697933 37 H 1.090393 3.264074 5.776400 4.952892 5.882925 38 H 5.002961 3.358850 3.432067 1.084498 2.131181 39 H 6.833259 3.927745 2.187206 2.125492 1.081611 26 27 28 29 30 26 H 0.000000 27 H 3.591035 0.000000 28 H 4.209905 4.097760 0.000000 29 H 8.058764 6.436004 7.462742 0.000000 30 H 7.848208 5.879928 8.229278 2.487292 0.000000 31 H 9.489231 10.145487 11.334998 6.943845 6.828818 32 H 4.780489 4.014465 6.664274 4.645756 3.493180 33 H 5.240769 5.505069 7.430715 5.027188 4.294880 34 H 7.599005 7.452140 7.409985 3.179573 4.873692 35 H 5.142128 4.220689 5.370019 2.947202 3.373858 36 H 8.776878 7.918611 9.134876 2.579044 3.198257 37 H 7.185087 6.263665 8.341639 3.238555 2.189705 38 H 8.781533 9.258480 8.834005 5.144478 6.717460 39 H 10.334528 11.287035 10.955570 7.348167 8.563812 31 32 33 34 35 31 H 0.000000 32 H 6.338479 0.000000 33 H 4.732531 1.793279 0.000000 34 H 5.284201 5.180702 4.538671 0.000000 35 H 6.631681 2.544358 3.056728 3.303567 0.000000 36 H 4.599471 4.837792 4.379547 2.810695 3.953552 37 H 4.774325 2.684710 2.536799 3.945245 3.027709 38 H 4.770680 6.758018 5.663491 2.097481 5.208882 39 H 4.219843 8.370004 6.914629 4.469843 7.332791 36 37 38 39 36 H 0.000000 37 H 2.391395 0.000000 38 H 4.030740 5.418929 0.000000 39 H 5.613668 6.923397 2.487710 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.700525 -1.085081 -0.801358 2 15 0 -4.671507 -0.112153 0.878193 3 8 0 -3.058719 -0.343052 0.632889 4 8 0 -1.126216 -1.228564 -0.800542 5 8 0 -3.159804 -2.590647 -0.580051 6 8 0 -5.053881 1.045018 -0.139390 7 8 0 -4.746399 0.644877 2.280125 8 8 0 1.645430 3.231094 0.906626 9 8 0 0.163828 3.022926 -1.260881 10 8 0 1.118484 0.110276 0.516072 11 8 0 -3.321959 -0.298144 -1.904161 12 8 0 -5.371426 -1.422770 0.794624 13 8 0 3.220224 0.054517 -1.635876 14 8 0 6.746694 -2.207727 0.187837 15 7 0 3.472767 0.149693 0.655278 16 7 0 4.965988 -1.058267 -0.671317 17 6 0 -0.280116 -0.219384 -1.415246 18 6 0 2.232609 0.920638 0.835261 19 6 0 0.232347 0.773349 -0.388971 20 6 0 2.115593 2.231035 0.024259 21 6 0 1.035094 1.913846 -1.039167 22 6 0 3.838165 -0.266811 -0.629143 23 6 0 5.772689 -1.507372 0.400628 24 6 0 4.190337 -0.264724 1.762931 25 6 0 5.291874 -1.040855 1.692151 26 1 0 -4.052989 -2.594575 -0.157370 27 1 0 -4.641346 0.842201 -1.016407 28 1 0 -5.029049 0.034745 2.982261 29 1 0 0.942825 3.702615 0.417895 30 1 0 0.493383 3.524908 -2.021991 31 1 0 5.244813 -1.361506 -1.598181 32 1 0 -0.842262 0.301841 -2.195772 33 1 0 0.556760 -0.766150 -1.852285 34 1 0 2.209488 1.188412 1.895743 35 1 0 -0.607413 1.208361 0.169989 36 1 0 3.074733 2.519955 -0.423384 37 1 0 1.505342 1.583875 -1.965959 38 1 0 3.800592 0.091058 2.710377 39 1 0 5.832751 -1.337980 2.580437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3779075 0.0841054 0.0793416 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.3046339999 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45977606 A.U. after 10 cycles Convg = 0.3898D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000324707 RMS 0.000036413 Step number 72 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.97D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00146 0.00287 0.00298 0.00372 0.00496 Eigenvalues --- 0.00562 0.00596 0.00969 0.01153 0.01174 Eigenvalues --- 0.01508 0.01765 0.01964 0.02499 0.02604 Eigenvalues --- 0.02644 0.02682 0.02803 0.02842 0.03027 Eigenvalues --- 0.03482 0.03919 0.04250 0.04658 0.05235 Eigenvalues --- 0.05370 0.05491 0.05775 0.05912 0.06058 Eigenvalues --- 0.06421 0.06466 0.06711 0.07616 0.08011 Eigenvalues --- 0.08641 0.10587 0.11963 0.13879 0.14502 Eigenvalues --- 0.14551 0.14766 0.15292 0.15611 0.15916 Eigenvalues --- 0.15999 0.16011 0.16095 0.16256 0.16432 Eigenvalues --- 0.16789 0.17134 0.17295 0.18073 0.18332 Eigenvalues --- 0.19734 0.19975 0.21198 0.21542 0.22393 Eigenvalues --- 0.22473 0.22816 0.23595 0.23733 0.24617 Eigenvalues --- 0.24695 0.24950 0.25423 0.26518 0.27777 Eigenvalues --- 0.28696 0.30672 0.31159 0.33652 0.33802 Eigenvalues --- 0.34218 0.34315 0.34434 0.34782 0.36061 Eigenvalues --- 0.37393 0.38685 0.41744 0.43397 0.45192 Eigenvalues --- 0.47852 0.48540 0.48966 0.50442 0.51119 Eigenvalues --- 0.51738 0.52172 0.53466 0.54813 0.57091 Eigenvalues --- 0.60651 0.61042 0.62681 0.64502 0.69777 Eigenvalues --- 0.76108 0.77571 0.79551 0.86143 0.93556 Eigenvalues --- 0.94082 0.95195 0.98811 1.00006 1.01841 Eigenvalues --- 1.319701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.54429 -0.60869 -0.28328 0.58131 -0.12294 DIIS coeff's: -0.14465 -0.06841 0.02302 0.05442 0.00982 DIIS coeff's: 0.01815 -0.01066 -0.01078 0.01189 0.00653 Cosine: 0.735 > 0.500 Length: 1.958 GDIIS step was calculated using 15 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00438309 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12575 0.00032 0.00031 0.00025 0.00056 3.12632 R2 2.98734 0.00009 0.00020 0.00004 0.00024 2.98758 R3 3.00380 -0.00012 -0.00024 -0.00004 -0.00028 3.00352 R4 2.81666 0.00000 0.00004 -0.00003 0.00001 2.81667 R5 3.11351 -0.00028 -0.00032 -0.00017 -0.00049 3.11302 R6 3.00028 0.00010 0.00019 0.00008 0.00026 3.00055 R7 3.01417 -0.00008 -0.00006 0.00000 -0.00006 3.01411 R8 2.81219 0.00006 0.00003 0.00004 0.00006 2.81226 R9 2.74641 -0.00005 -0.00007 -0.00003 -0.00010 2.74631 R10 1.86735 0.00006 0.00007 0.00002 0.00008 1.86743 R11 1.87119 0.00004 0.00016 -0.00002 0.00014 1.87133 R12 1.83717 -0.00000 -0.00003 0.00001 -0.00002 1.83715 R13 2.67231 0.00002 -0.00003 0.00005 0.00002 2.67233 R14 1.84657 -0.00000 0.00003 -0.00003 0.00000 1.84657 R15 2.69796 -0.00000 -0.00006 0.00007 0.00000 2.69796 R16 1.83204 -0.00001 -0.00002 0.00000 -0.00002 1.83202 R17 2.67237 0.00002 0.00000 0.00009 0.00009 2.67246 R18 2.70172 0.00002 0.00002 0.00003 0.00005 2.70177 R19 2.31336 0.00000 -0.00001 0.00001 -0.00000 2.31336 R20 2.30241 0.00001 -0.00001 0.00001 0.00000 2.30242 R21 2.78037 -0.00001 -0.00007 -0.00003 -0.00010 2.78027 R22 2.64341 0.00001 0.00002 0.00000 0.00002 2.64343 R23 2.61407 0.00000 0.00002 -0.00001 0.00001 2.61409 R24 2.60492 0.00001 0.00003 -0.00001 0.00002 2.60494 R25 2.67350 -0.00000 0.00001 -0.00001 0.00000 2.67350 R26 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 R27 2.86677 0.00000 0.00008 -0.00004 0.00004 2.86681 R28 2.06742 0.00000 0.00001 0.00001 0.00002 2.06744 R29 2.06172 0.00000 0.00001 -0.00000 0.00001 2.06173 R30 2.92056 -0.00002 -0.00007 -0.00000 -0.00008 2.92049 R31 2.06738 -0.00000 0.00000 -0.00000 -0.00000 2.06738 R32 2.90790 -0.00002 -0.00003 -0.00003 -0.00005 2.90785 R33 2.07601 -0.00000 -0.00002 -0.00000 -0.00002 2.07598 R34 2.92692 0.00002 0.00006 0.00002 0.00008 2.92700 R35 2.07337 -0.00000 0.00004 -0.00004 0.00000 2.07338 R36 2.06054 -0.00000 0.00001 -0.00001 -0.00000 2.06054 R37 2.74944 0.00000 0.00002 -0.00001 0.00001 2.74945 R38 2.54992 0.00001 -0.00001 0.00001 0.00000 2.54992 R39 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R40 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 A1 1.82960 0.00000 -0.00000 -0.00002 -0.00002 1.82958 A2 1.81482 0.00004 0.00007 0.00001 0.00007 1.81490 A3 1.89064 -0.00007 -0.00011 -0.00010 -0.00021 1.89043 A4 1.77389 -0.00003 -0.00014 -0.00009 -0.00023 1.77366 A5 2.05275 0.00002 0.00001 0.00008 0.00010 2.05285 A6 2.07444 0.00004 0.00016 0.00011 0.00027 2.07470 A7 1.81570 -0.00003 0.00003 0.00013 0.00015 1.81586 A8 1.81660 0.00003 0.00003 0.00003 0.00006 1.81666 A9 1.90562 0.00003 0.00002 0.00007 0.00009 1.90571 A10 1.77839 0.00002 0.00010 -0.00017 -0.00007 1.77831 A11 2.08591 -0.00002 -0.00001 -0.00010 -0.00011 2.08580 A12 2.03227 -0.00002 -0.00014 0.00006 -0.00008 2.03219 A13 1.98662 -0.00010 -0.00005 -0.00007 -0.00012 1.98650 A14 2.11359 -0.00004 -0.00010 -0.00022 -0.00032 2.11327 A15 1.90127 -0.00000 -0.00009 -0.00001 -0.00010 1.90117 A16 1.89446 0.00000 -0.00030 0.00004 -0.00025 1.89421 A17 1.92898 0.00001 -0.00006 0.00003 -0.00004 1.92895 A18 1.84235 -0.00002 0.00002 -0.00012 -0.00010 1.84225 A19 1.89305 0.00000 -0.00000 0.00006 0.00006 1.89311 A20 1.94488 -0.00000 0.00007 -0.00008 0.00002 1.94490 A21 2.08119 0.00001 0.00003 0.00005 0.00007 2.08126 A22 2.09009 -0.00000 0.00001 -0.00003 -0.00002 2.09007 A23 2.10660 -0.00001 -0.00003 0.00001 -0.00002 2.10658 A24 2.24671 0.00000 -0.00001 0.00002 0.00001 2.24672 A25 2.00924 -0.00000 -0.00001 -0.00001 -0.00002 2.00921 A26 2.02721 0.00000 0.00002 -0.00001 0.00001 2.02722 A27 1.94436 -0.00002 -0.00026 0.00012 -0.00014 1.94422 A28 1.91075 0.00001 0.00010 0.00003 0.00013 1.91088 A29 1.84211 0.00001 0.00014 0.00000 0.00014 1.84225 A30 1.92245 0.00001 0.00018 -0.00009 0.00009 1.92254 A31 1.91753 -0.00000 -0.00002 -0.00001 -0.00003 1.91750 A32 1.92529 -0.00000 -0.00016 -0.00004 -0.00020 1.92509 A33 1.91366 -0.00000 0.00014 -0.00014 0.00000 1.91367 A34 1.88365 -0.00001 -0.00004 -0.00002 -0.00005 1.88360 A35 1.92027 -0.00000 -0.00013 0.00006 -0.00008 1.92019 A36 2.03075 0.00000 0.00005 -0.00000 0.00005 2.03080 A37 1.83863 0.00000 -0.00000 0.00004 0.00004 1.83867 A38 1.87501 0.00000 -0.00004 0.00007 0.00003 1.87504 A39 1.91148 -0.00002 -0.00013 0.00002 -0.00012 1.91136 A40 1.86281 0.00000 0.00007 -0.00009 -0.00000 1.86281 A41 1.91277 0.00001 -0.00009 0.00010 0.00000 1.91277 A42 1.95561 0.00002 0.00010 0.00003 0.00013 1.95574 A43 1.92315 0.00000 -0.00002 -0.00002 -0.00004 1.92311 A44 1.89682 -0.00001 0.00007 -0.00003 0.00003 1.89685 A45 1.87272 -0.00000 -0.00008 0.00003 -0.00005 1.87267 A46 1.91909 -0.00001 -0.00001 -0.00001 -0.00003 1.91906 A47 1.93799 0.00001 0.00004 0.00001 0.00006 1.93805 A48 1.81262 0.00001 0.00005 -0.00000 0.00005 1.81267 A49 1.95107 -0.00000 0.00008 -0.00006 0.00002 1.95109 A50 1.96454 -0.00000 -0.00007 0.00002 -0.00005 1.96448 A51 1.89972 -0.00000 0.00011 -0.00001 0.00009 1.89981 A52 1.95332 0.00000 -0.00015 0.00008 -0.00007 1.95325 A53 1.94579 0.00000 0.00001 -0.00003 -0.00001 1.94578 A54 1.79835 -0.00000 0.00003 -0.00006 -0.00002 1.79834 A55 1.93888 0.00000 0.00004 0.00001 0.00005 1.93893 A56 1.92270 -0.00000 -0.00004 0.00000 -0.00004 1.92266 A57 2.14730 -0.00000 -0.00001 0.00001 -0.00001 2.14730 A58 2.13951 0.00000 -0.00000 0.00001 0.00000 2.13951 A59 1.99629 0.00000 0.00002 -0.00001 0.00000 1.99629 A60 2.10131 0.00000 0.00001 0.00000 0.00001 2.10132 A61 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A62 1.96315 -0.00000 -0.00001 -0.00000 -0.00001 1.96314 A63 2.15769 0.00000 0.00002 -0.00000 0.00002 2.15771 A64 1.99855 -0.00000 0.00000 -0.00000 -0.00000 1.99855 A65 2.12692 -0.00000 -0.00002 0.00000 -0.00002 2.12690 A66 2.09528 0.00000 0.00001 -0.00001 0.00000 2.09528 A67 2.06653 0.00000 -0.00000 0.00001 0.00001 2.06654 A68 2.12134 -0.00000 -0.00000 -0.00001 -0.00001 2.12133 D1 -3.11918 -0.00003 -0.00104 0.00013 -0.00092 -3.12009 D2 -1.26360 -0.00005 -0.00117 0.00002 -0.00115 -1.26475 D3 0.95871 -0.00002 -0.00100 0.00009 -0.00090 0.95781 D4 -1.63017 0.00007 0.00356 0.00022 0.00377 -1.62640 D5 2.76734 0.00003 0.00353 0.00025 0.00378 2.77111 D6 0.47064 -0.00000 0.00342 0.00012 0.00355 0.47418 D7 0.79426 -0.00001 0.00110 0.00053 0.00162 0.79588 D8 2.69137 -0.00000 0.00107 0.00048 0.00155 2.69291 D9 -1.30842 0.00003 0.00108 0.00059 0.00168 -1.30675 D10 -1.25626 0.00003 0.00006 -0.00043 -0.00037 -1.25663 D11 -3.11264 0.00001 -0.00006 -0.00030 -0.00036 -3.11301 D12 0.98915 0.00001 0.00008 -0.00043 -0.00035 0.98880 D13 0.79287 0.00001 0.00058 0.00042 0.00100 0.79387 D14 2.67777 0.00003 0.00065 0.00044 0.00109 2.67886 D15 -1.33735 0.00001 0.00054 0.00029 0.00083 -1.33653 D16 -1.81413 -0.00002 -0.00070 0.00022 -0.00047 -1.81460 D17 2.58485 -0.00000 -0.00076 0.00013 -0.00063 2.58422 D18 0.28389 0.00002 -0.00073 0.00037 -0.00037 0.28352 D19 1.68250 0.00002 0.00084 0.00065 0.00149 1.68399 D20 -0.44814 0.00002 0.00071 0.00066 0.00138 -0.44676 D21 -2.52021 0.00001 0.00077 0.00070 0.00147 -2.51875 D22 -2.34990 -0.00001 -0.00072 -0.00019 -0.00091 -2.35081 D23 -0.38939 0.00000 -0.00071 -0.00018 -0.00089 -0.39028 D24 1.79641 -0.00000 -0.00078 -0.00015 -0.00094 1.79547 D25 -2.64798 0.00000 0.00119 0.00035 0.00154 -2.64644 D26 1.65913 0.00001 0.00117 0.00038 0.00155 1.66068 D27 -0.50323 0.00001 0.00132 0.00034 0.00166 -0.50156 D28 -2.27140 -0.00000 0.00061 -0.00065 -0.00004 -2.27144 D29 -0.04346 -0.00000 0.00075 -0.00076 -0.00001 -0.04347 D30 1.99742 -0.00000 0.00061 -0.00065 -0.00004 1.99737 D31 2.44282 0.00002 -0.00076 0.00086 0.00009 2.44291 D32 0.32230 0.00000 -0.00086 0.00087 0.00001 0.32231 D33 -1.72874 0.00001 -0.00093 0.00090 -0.00003 -1.72877 D34 1.14916 0.00000 -0.00010 0.00043 0.00033 1.14949 D35 -0.99390 0.00001 -0.00020 0.00056 0.00036 -0.99354 D36 -3.06830 0.00000 -0.00018 0.00045 0.00026 -3.06804 D37 -1.88269 -0.00000 -0.00016 0.00013 -0.00002 -1.88271 D38 2.25744 0.00001 -0.00026 0.00027 0.00000 2.25745 D39 0.18304 -0.00000 -0.00024 0.00015 -0.00009 0.18294 D40 0.08776 -0.00000 -0.00019 -0.00015 -0.00034 0.08742 D41 -3.06768 -0.00001 -0.00016 -0.00022 -0.00038 -3.06806 D42 3.11854 0.00000 -0.00013 0.00015 0.00002 3.11857 D43 -0.03690 -0.00000 -0.00009 0.00007 -0.00002 -0.03692 D44 3.07061 0.00001 0.00018 0.00022 0.00040 3.07102 D45 -0.07784 0.00001 0.00020 0.00018 0.00038 -0.07745 D46 0.04040 0.00000 0.00011 -0.00008 0.00003 0.04043 D47 -3.10806 0.00000 0.00013 -0.00012 0.00002 -3.10804 D48 -3.13923 -0.00000 0.00007 0.00003 0.00010 -3.13913 D49 0.01615 0.00000 0.00004 0.00010 0.00014 0.01629 D50 -0.00678 -0.00001 -0.00040 -0.00006 -0.00046 -0.00724 D51 -3.13459 -0.00000 -0.00043 0.00002 -0.00041 -3.13501 D52 -3.14013 -0.00000 -0.00014 0.00011 -0.00004 -3.14017 D53 0.00371 -0.00000 -0.00000 -0.00024 -0.00024 0.00346 D54 0.01069 0.00000 0.00033 0.00019 0.00053 0.01122 D55 -3.12866 0.00000 0.00047 -0.00016 0.00032 -3.12834 D56 1.15943 0.00000 0.00007 0.00057 0.00063 1.16006 D57 -3.06014 0.00000 0.00014 0.00048 0.00063 -3.05951 D58 -0.94590 0.00000 0.00028 0.00045 0.00073 -0.94517 D59 -2.99990 0.00001 0.00015 0.00062 0.00077 -2.99913 D60 -0.93628 0.00001 0.00022 0.00054 0.00077 -0.93551 D61 1.17796 0.00001 0.00036 0.00051 0.00087 1.17883 D62 -0.87556 0.00000 0.00006 0.00050 0.00056 -0.87499 D63 1.18806 0.00000 0.00013 0.00042 0.00056 1.18862 D64 -2.98088 0.00001 0.00027 0.00039 0.00066 -2.98022 D65 1.78446 -0.00000 -0.00035 0.00033 -0.00001 1.78445 D66 -0.24750 0.00000 -0.00032 0.00034 0.00002 -0.24748 D67 -2.37000 -0.00000 -0.00030 0.00034 0.00004 -2.36996 D68 -2.34008 -0.00001 -0.00015 0.00013 -0.00002 -2.34010 D69 1.91114 -0.00000 -0.00012 0.00014 0.00001 1.91115 D70 -0.21136 -0.00000 -0.00010 0.00014 0.00003 -0.21132 D71 -0.28556 0.00000 -0.00015 0.00024 0.00009 -0.28547 D72 -2.31752 0.00000 -0.00012 0.00024 0.00012 -2.31740 D73 1.84317 0.00000 -0.00010 0.00024 0.00014 1.84331 D74 -2.53348 0.00000 0.00073 -0.00066 0.00006 -2.53342 D75 -0.45760 -0.00000 0.00062 -0.00060 0.00002 -0.45758 D76 1.60081 -0.00000 0.00061 -0.00063 -0.00002 1.60079 D77 1.65742 0.00001 0.00078 -0.00064 0.00013 1.65755 D78 -2.54989 0.00001 0.00067 -0.00058 0.00009 -2.54980 D79 -0.49148 0.00001 0.00066 -0.00061 0.00005 -0.49143 D80 -0.47195 0.00000 0.00069 -0.00062 0.00008 -0.47187 D81 1.60393 0.00000 0.00059 -0.00056 0.00003 1.60397 D82 -2.62084 0.00000 0.00058 -0.00058 -0.00000 -2.62085 D83 0.45642 0.00000 -0.00002 0.00013 0.00011 0.45653 D84 -1.58178 0.00000 -0.00010 0.00014 0.00004 -1.58174 D85 2.63167 0.00000 -0.00014 0.00016 0.00001 2.63168 D86 2.45559 -0.00000 -0.00010 0.00016 0.00006 2.45565 D87 0.41739 0.00000 -0.00017 0.00017 -0.00000 0.41739 D88 -1.65234 0.00000 -0.00022 0.00019 -0.00003 -1.65238 D89 -1.71411 -0.00000 -0.00001 0.00011 0.00009 -1.71401 D90 2.53088 0.00000 -0.00009 0.00011 0.00003 2.53091 D91 0.46115 0.00000 -0.00014 0.00013 -0.00001 0.46114 D92 3.14064 -0.00000 0.00016 -0.00016 0.00000 3.14064 D93 -0.00917 -0.00000 -0.00008 -0.00010 -0.00019 -0.00935 D94 -0.00339 0.00000 0.00001 0.00022 0.00023 -0.00315 D95 3.12999 -0.00000 -0.00023 0.00027 0.00004 3.13004 D96 -0.01826 0.00000 -0.00007 -0.00008 -0.00015 -0.01841 D97 3.13181 0.00000 0.00018 -0.00014 0.00005 3.13186 D98 3.13068 0.00000 -0.00009 -0.00004 -0.00013 3.13055 D99 -0.00243 0.00000 0.00016 -0.00009 0.00007 -0.00237 Item Value Threshold Converged? Maximum Force 0.000325 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.020851 0.010000 NO RMS Displacement 0.004385 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.766195 0.000000 3 O 1.654375 1.647338 0.000000 4 O 1.580960 4.078432 2.564185 0.000000 5 O 1.589394 3.249543 2.556194 2.457264 0.000000 6 O 3.242851 1.587820 2.550316 4.586074 4.124488 7 O 4.083440 1.594997 2.556711 5.109565 4.601069 8 O 6.359368 7.144228 5.911455 5.521052 7.691728 9 O 5.028845 6.139955 5.023854 4.466498 6.558517 10 O 4.214190 5.806883 4.204682 2.926647 5.175487 11 O 1.490518 3.097182 2.551125 2.627919 2.652468 12 O 3.129401 1.488183 2.557345 4.539454 2.854902 13 O 6.087624 8.283529 6.688114 4.609161 6.988035 14 O 9.566645 11.633555 9.995151 7.996167 9.944641 15 N 6.462996 8.153255 6.551869 5.017305 7.281080 16 N 7.669022 9.809232 8.163949 6.097161 8.270636 17 C 2.642681 4.952944 3.451942 1.453284 3.823007 18 C 5.572241 6.981804 5.444607 4.310223 6.587252 19 C 3.497030 5.139670 3.620284 2.453986 4.780173 20 C 5.905892 7.228359 5.809038 4.812292 7.171263 21 C 4.796366 6.347514 4.960885 3.821289 6.171848 22 C 6.593011 8.644567 7.013259 5.060468 7.374420 23 C 8.570008 10.551445 8.914502 7.009308 9.051759 24 C 7.399560 8.910698 7.340233 5.980852 8.056273 25 C 8.374098 10.043943 8.450394 6.888462 8.887399 26 H 2.126436 2.761315 2.585774 3.293387 0.988200 27 H 2.744088 2.121605 2.575212 4.085501 3.765596 28 H 4.581784 2.139220 3.089442 5.580662 4.804124 29 H 6.139552 6.799290 5.690711 5.484890 7.577197 30 H 5.738209 6.942345 5.877229 5.167328 7.267046 31 H 7.991050 10.298502 8.660236 6.423357 8.556480 32 H 2.705230 4.923199 3.646839 2.090373 4.044604 33 H 3.437111 5.932825 4.406491 2.037808 4.332107 34 H 6.047095 7.078096 5.631124 4.923248 7.014918 35 H 3.254022 4.328824 2.934382 2.673377 4.635886 36 H 6.818928 8.281311 6.848426 5.642898 8.062264 37 H 5.115325 7.003924 5.590704 4.024219 6.412171 38 H 7.483367 8.674251 7.183487 6.192060 8.150421 39 H 9.184185 10.716901 9.161129 7.738244 9.612830 6 7 8 9 10 6 O 0.000000 7 O 2.471592 0.000000 8 O 7.124358 7.025463 0.000000 9 O 5.686182 6.493712 2.633694 0.000000 10 O 6.279543 6.149287 3.188923 3.542987 0.000000 11 O 2.813660 4.519221 6.715417 4.861249 5.076828 12 O 2.657735 2.621487 8.417523 7.385795 6.675014 13 O 8.464610 8.895844 4.362833 4.277204 3.008793 14 O 12.247467 12.031303 7.491111 8.531875 6.095993 15 N 8.612265 8.395288 3.591220 4.782912 2.358721 16 N 10.252809 10.296059 5.649098 6.329681 4.193000 17 C 5.097961 5.857927 4.583108 3.276454 2.407171 18 C 7.354562 7.133040 2.384899 3.618488 1.414205 19 C 5.298495 5.647362 3.116987 2.413668 1.429717 20 C 7.267913 7.391425 1.414136 2.467381 2.394482 21 C 6.212717 6.779932 2.427728 1.427698 2.382976 22 C 9.001805 9.111396 4.404653 4.972192 2.975183 23 C 11.138892 10.905609 6.304036 7.398906 4.928902 24 C 9.532272 9.002824 4.407907 6.013707 3.336400 25 C 10.715672 10.202080 5.671062 7.178528 4.486280 26 H 3.776511 4.114007 8.216476 7.108714 5.874361 27 H 0.990266 3.304289 6.997682 5.280663 6.008165 28 H 3.281021 0.972177 7.679701 7.331160 6.625586 29 H 6.582090 6.714677 0.977161 1.971584 3.598347 30 H 6.353273 7.354010 3.161772 0.969463 4.300297 31 H 10.675779 10.906185 6.349784 6.719699 4.864688 32 H 4.740080 5.943401 4.939131 3.048327 3.351890 33 H 6.136768 6.867813 4.977537 3.855593 2.586692 34 H 7.548456 6.989703 2.338520 4.185006 2.063029 35 H 4.460912 4.675363 3.115972 2.436252 2.074694 36 H 8.264349 8.480690 2.077926 3.070370 3.242820 37 H 6.825158 7.609159 3.314320 2.089886 2.912345 38 H 9.355727 8.581411 4.214018 6.131282 3.465263 39 H 11.476552 10.775246 6.419435 8.118451 5.346432 11 12 13 14 15 11 O 0.000000 12 O 3.569044 0.000000 13 O 6.557626 9.050739 0.000000 14 O 10.460075 12.163227 4.569444 0.000000 15 N 7.276823 8.985422 2.306998 4.061377 0.000000 16 N 8.414162 10.450109 2.283943 2.286997 2.334269 17 C 3.082591 5.677846 3.518433 7.477035 4.302043 18 C 6.315605 7.957245 2.798634 5.530173 1.471256 19 C 4.012974 6.132273 3.316766 7.187534 3.461215 20 C 6.302938 8.364415 2.951781 6.416738 2.563569 21 C 4.965170 7.449257 2.930661 7.149599 3.453398 22 C 7.273883 9.392041 1.224176 3.590862 1.398842 23 C 9.460757 11.155247 3.619671 1.218386 2.846142 24 C 8.362189 9.682841 3.548932 3.576477 1.383315 25 C 9.365946 10.711598 4.070306 2.396054 2.408682 26 H 2.975851 2.005817 7.881888 10.814516 8.051742 27 H 1.956699 2.990045 7.923782 11.852315 8.315739 28 H 5.186163 2.650719 9.454209 12.316425 8.818066 29 H 6.297428 8.137603 4.765719 8.286462 4.368100 30 H 5.404293 8.167096 4.430389 8.766665 5.238398 31 H 8.637623 10.885445 2.470925 2.482276 3.240680 32 H 2.568274 5.692052 4.108179 8.340919 5.173850 33 H 3.906268 6.524975 2.796056 6.675270 3.953286 34 H 6.877906 8.093687 3.844473 5.919186 2.052683 35 H 3.738943 5.475196 4.386996 8.109086 4.243153 36 H 7.147853 9.398184 2.751041 6.017028 2.634410 37 H 5.182751 7.994013 2.321504 6.818266 3.577568 38 H 8.498956 9.493874 4.384991 4.508561 2.081913 39 H 10.249256 11.350288 5.151863 2.704877 3.389544 16 17 18 19 20 16 N 0.000000 17 C 5.365058 0.000000 18 C 3.695579 3.560696 0.000000 19 C 5.083813 1.517050 2.349860 0.000000 20 C 4.407576 3.717071 1.545455 2.417065 0.000000 21 C 4.941838 2.534246 2.436030 1.538768 1.548900 22 C 1.378474 4.193236 2.476373 3.760767 3.103674 23 C 1.414756 6.449590 4.314660 6.043478 5.243128 24 C 2.675234 5.485230 2.469433 4.623235 3.681850 25 C 2.385890 6.432732 3.733708 5.763939 4.855389 26 H 9.165296 4.632356 7.269231 5.454435 7.832888 27 H 9.800064 4.504565 7.122512 4.915508 6.977402 28 H 10.702383 6.474827 7.624508 6.289028 8.034390 29 H 6.327341 4.499136 3.094873 3.120734 1.922408 30 H 6.544916 3.870682 4.239674 3.210039 2.914950 31 H 1.014285 5.645162 4.494806 5.581028 5.032851 32 H 6.157007 1.094041 4.361718 2.154538 4.171166 33 H 4.574390 1.091022 3.588294 2.148625 3.864683 34 H 4.385848 4.375195 1.094009 3.049805 2.144359 35 H 6.075497 2.158346 2.931135 1.098564 2.912390 36 H 4.054555 4.443340 2.202516 3.336292 1.097184 37 H 4.542497 2.596889 2.969158 2.182754 2.179956 38 H 3.756983 5.810958 2.581186 4.775259 3.825467 39 H 3.376896 7.388202 4.594296 6.681399 5.752212 21 22 23 24 25 21 C 0.000000 22 C 3.575099 0.000000 23 C 6.018616 2.518310 0.000000 24 C 4.749091 2.417861 2.429796 0.000000 25 C 5.857577 2.846203 1.454945 1.349362 0.000000 26 H 6.854132 8.242030 9.903197 8.778981 9.652989 27 H 5.775642 8.560859 10.771274 9.328419 10.470156 28 H 7.508890 9.581627 11.219137 9.309886 10.463826 29 H 2.309051 5.023385 7.104150 5.300497 6.560236 30 H 1.963428 5.244678 7.685597 6.508523 7.594266 31 H 5.363160 2.028799 2.072484 3.689425 3.306254 32 H 2.731339 4.968147 7.332848 6.427827 7.385439 33 H 2.841561 3.537662 5.729995 5.149888 5.921048 34 H 3.243346 3.338479 4.711572 2.460252 3.809449 35 H 2.158139 4.751834 6.938094 5.265544 6.494542 36 H 2.215106 2.896539 4.916835 3.712025 4.697808 37 H 1.090392 3.264191 5.776531 4.952959 5.883015 38 H 5.002988 3.358856 3.432067 1.084499 2.131174 39 H 6.833300 3.927752 2.187213 2.125487 1.081611 26 27 28 29 30 26 H 0.000000 27 H 3.592324 0.000000 28 H 4.210819 4.097724 0.000000 29 H 8.057232 6.438530 7.454476 0.000000 30 H 7.846026 5.875290 8.217524 2.488118 0.000000 31 H 9.491547 10.144644 11.339022 6.943623 6.828889 32 H 4.780836 4.010355 6.659177 4.646287 3.492264 33 H 5.241410 5.502582 7.429853 5.027697 4.294835 34 H 7.597809 7.457042 7.411249 3.179808 4.874282 35 H 5.140216 4.223915 5.364718 2.947833 3.373697 36 H 8.776114 7.918622 9.130601 2.578686 3.199006 37 H 7.184883 6.260526 8.335967 3.238478 2.189403 38 H 8.780859 9.263589 8.839590 5.144626 6.718087 39 H 10.335382 11.291377 10.964097 7.348037 8.564279 31 32 33 34 35 31 H 0.000000 32 H 6.338312 0.000000 33 H 4.732990 1.793167 0.000000 34 H 5.284204 5.180716 4.538439 0.000000 35 H 6.631943 2.544751 3.056664 3.303570 0.000000 36 H 4.599222 4.837554 4.379781 2.810746 3.953562 37 H 4.774478 2.684379 2.537426 3.945271 3.027724 38 H 4.770671 6.757807 5.663026 2.097444 5.208773 39 H 4.219850 8.369879 6.914449 4.469784 7.332862 36 37 38 39 36 H 0.000000 37 H 2.391342 0.000000 38 H 4.030916 5.418984 0.000000 39 H 5.613581 6.923479 2.487688 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.700419 -1.091615 -0.795645 2 15 0 -4.672350 -0.106218 0.875377 3 8 0 -3.059611 -0.338733 0.633028 4 8 0 -1.125862 -1.233746 -0.793370 5 8 0 -3.158064 -2.595789 -0.562852 6 8 0 -5.054255 1.043722 -0.150761 7 8 0 -4.748469 0.660804 2.271765 8 8 0 1.643788 3.232318 0.899359 9 8 0 0.160470 3.017294 -1.266253 10 8 0 1.119448 0.110080 0.517346 11 8 0 -3.322387 -0.313504 -1.904402 12 8 0 -5.372262 -1.417413 0.800681 13 8 0 3.219615 0.050968 -1.636404 14 8 0 6.750230 -2.202566 0.190113 15 7 0 3.473814 0.152087 0.654316 16 7 0 4.967506 -1.057301 -0.670477 17 6 0 -0.280687 -0.226066 -1.411670 18 6 0 2.233150 0.922329 0.833407 19 6 0 0.231817 0.769979 -0.388599 20 6 0 2.114105 2.230449 0.019108 21 6 0 1.032867 1.909512 -1.042502 22 6 0 3.838724 -0.267141 -0.629369 23 6 0 5.775528 -1.502888 0.401943 24 6 0 4.192775 -0.258734 1.762414 25 6 0 5.295230 -1.033659 1.692680 26 1 0 -4.051985 -2.597350 -0.141613 27 1 0 -4.641736 0.834035 -1.026253 28 1 0 -5.032063 0.055770 2.977906 29 1 0 0.940855 3.702380 0.409695 30 1 0 0.488040 3.516810 -2.029824 31 1 0 5.245746 -1.362783 -1.596780 32 1 0 -0.843436 0.292485 -2.193555 33 1 0 0.556272 -0.773615 -1.847583 34 1 0 2.210670 1.192814 1.893213 35 1 0 -0.607837 1.205617 0.170011 36 1 0 3.072526 2.519116 -0.430237 37 1 0 1.502590 1.577620 -1.968873 38 1 0 3.803339 0.098884 2.709297 39 1 0 5.837132 -1.327962 2.581280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3783807 0.0840860 0.0793115 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.2983660070 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45977654 A.U. after 9 cycles Convg = 0.7849D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000205205 RMS 0.000022493 Step number 73 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+00 RLast= 8.95D-03 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00154 0.00241 0.00299 0.00371 0.00484 Eigenvalues --- 0.00552 0.00601 0.01131 0.01167 0.01309 Eigenvalues --- 0.01515 0.01721 0.02047 0.02490 0.02604 Eigenvalues --- 0.02643 0.02681 0.02801 0.02818 0.03040 Eigenvalues --- 0.03483 0.03924 0.04257 0.04663 0.05232 Eigenvalues --- 0.05381 0.05493 0.05784 0.05909 0.06059 Eigenvalues --- 0.06448 0.06481 0.06717 0.07611 0.08010 Eigenvalues --- 0.08643 0.10638 0.11945 0.12550 0.14006 Eigenvalues --- 0.14542 0.14805 0.15324 0.15490 0.15780 Eigenvalues --- 0.15960 0.16008 0.16016 0.16245 0.16423 Eigenvalues --- 0.16831 0.17109 0.17437 0.18232 0.18364 Eigenvalues --- 0.19804 0.19995 0.21203 0.21344 0.22168 Eigenvalues --- 0.22413 0.22982 0.23711 0.23967 0.24552 Eigenvalues --- 0.24723 0.24961 0.25406 0.26334 0.27787 Eigenvalues --- 0.28560 0.30371 0.31266 0.33651 0.33805 Eigenvalues --- 0.34213 0.34317 0.34427 0.34780 0.36073 Eigenvalues --- 0.37407 0.38273 0.38963 0.41824 0.43775 Eigenvalues --- 0.45169 0.48536 0.48847 0.49433 0.51074 Eigenvalues --- 0.51588 0.51739 0.52157 0.54056 0.55430 Eigenvalues --- 0.57301 0.61040 0.61646 0.63160 0.64446 Eigenvalues --- 0.69073 0.77555 0.78890 0.83839 0.93125 Eigenvalues --- 0.93702 0.95186 0.97755 0.99424 1.01805 Eigenvalues --- 1.315851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.34146 0.17352 -0.84515 0.32857 0.05592 DIIS coeff's: -0.00401 -0.10980 0.10873 -0.02877 0.00595 DIIS coeff's: -0.05082 0.03466 -0.01632 0.01809 0.00517 DIIS coeff's: -0.01720 Cosine: 0.827 > 0.500 Length: 1.179 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00178181 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12632 0.00021 0.00037 0.00031 0.00068 3.12699 R2 2.98758 0.00001 0.00035 -0.00013 0.00022 2.98780 R3 3.00352 -0.00005 -0.00025 -0.00009 -0.00034 3.00318 R4 2.81667 -0.00002 0.00006 -0.00003 0.00003 2.81670 R5 3.11302 -0.00017 -0.00023 -0.00018 -0.00041 3.11261 R6 3.00055 0.00003 0.00013 0.00000 0.00013 3.00068 R7 3.01411 -0.00004 -0.00018 0.00000 -0.00018 3.01393 R8 2.81226 0.00003 0.00011 0.00003 0.00014 2.81240 R9 2.74631 -0.00001 -0.00007 0.00003 -0.00005 2.74626 R10 1.86743 0.00001 0.00019 -0.00002 0.00016 1.86759 R11 1.87133 -0.00003 0.00017 -0.00007 0.00010 1.87143 R12 1.83715 0.00000 -0.00004 0.00002 -0.00002 1.83713 R13 2.67233 0.00001 0.00002 0.00001 0.00003 2.67236 R14 1.84657 0.00000 0.00002 -0.00001 0.00001 1.84658 R15 2.69796 0.00000 -0.00003 0.00002 -0.00001 2.69795 R16 1.83202 -0.00000 -0.00001 -0.00001 -0.00002 1.83200 R17 2.67246 0.00001 0.00008 0.00001 0.00009 2.67255 R18 2.70177 0.00001 0.00001 0.00003 0.00004 2.70181 R19 2.31336 0.00000 -0.00001 0.00000 -0.00001 2.31335 R20 2.30242 0.00000 0.00000 0.00001 0.00001 2.30242 R21 2.78027 0.00000 -0.00016 0.00008 -0.00009 2.78018 R22 2.64343 -0.00000 0.00002 0.00000 0.00002 2.64345 R23 2.61409 -0.00000 0.00002 -0.00001 0.00000 2.61409 R24 2.60494 -0.00000 0.00003 -0.00002 0.00001 2.60495 R25 2.67350 -0.00000 -0.00001 -0.00000 -0.00002 2.67349 R26 1.91672 -0.00000 -0.00001 0.00000 -0.00000 1.91672 R27 2.86681 -0.00001 0.00008 -0.00010 -0.00001 2.86680 R28 2.06744 0.00000 0.00001 -0.00000 0.00001 2.06744 R29 2.06173 0.00000 0.00001 0.00001 0.00002 2.06175 R30 2.92049 -0.00001 -0.00004 0.00000 -0.00004 2.92045 R31 2.06738 -0.00000 -0.00001 0.00000 -0.00001 2.06737 R32 2.90785 -0.00001 -0.00003 -0.00004 -0.00007 2.90778 R33 2.07598 -0.00000 -0.00001 0.00000 -0.00001 2.07598 R34 2.92700 -0.00002 0.00001 -0.00002 -0.00001 2.92699 R35 2.07338 -0.00000 0.00003 -0.00002 0.00001 2.07339 R36 2.06054 -0.00000 0.00002 -0.00003 -0.00002 2.06053 R37 2.74945 -0.00000 0.00001 -0.00001 -0.00000 2.74944 R38 2.54992 0.00000 -0.00001 0.00002 0.00001 2.54993 R39 2.04941 -0.00000 -0.00001 0.00000 -0.00000 2.04940 R40 2.04395 -0.00000 -0.00001 -0.00000 -0.00001 2.04394 A1 1.82958 0.00000 0.00014 -0.00004 0.00009 1.82968 A2 1.81490 -0.00002 -0.00014 0.00003 -0.00011 1.81479 A3 1.89043 -0.00003 -0.00022 -0.00006 -0.00028 1.89015 A4 1.77366 0.00001 0.00008 -0.00008 -0.00000 1.77366 A5 2.05285 0.00001 -0.00003 0.00006 0.00003 2.05287 A6 2.07470 0.00002 0.00017 0.00007 0.00025 2.07495 A7 1.81586 -0.00002 0.00003 0.00010 0.00012 1.81598 A8 1.81666 0.00002 0.00021 0.00004 0.00025 1.81691 A9 1.90571 -0.00000 -0.00023 0.00012 -0.00011 1.90561 A10 1.77831 0.00001 -0.00007 -0.00002 -0.00010 1.77822 A11 2.08580 -0.00001 0.00016 -0.00019 -0.00003 2.08577 A12 2.03219 -0.00001 -0.00007 -0.00001 -0.00008 2.03211 A13 1.98650 -0.00013 -0.00059 -0.00026 -0.00085 1.98565 A14 2.11327 -0.00002 -0.00028 0.00002 -0.00027 2.11301 A15 1.90117 -0.00002 -0.00028 -0.00002 -0.00030 1.90087 A16 1.89421 0.00001 -0.00028 -0.00007 -0.00035 1.89386 A17 1.92895 0.00000 0.00000 -0.00001 -0.00001 1.92894 A18 1.84225 -0.00001 0.00003 -0.00012 -0.00008 1.84216 A19 1.89311 -0.00000 0.00010 -0.00006 0.00004 1.89315 A20 1.94490 -0.00001 -0.00005 -0.00005 -0.00009 1.94481 A21 2.08126 -0.00000 0.00002 -0.00001 0.00001 2.08127 A22 2.09007 0.00000 0.00001 0.00002 0.00003 2.09010 A23 2.10658 0.00000 0.00001 -0.00001 -0.00001 2.10657 A24 2.24672 0.00000 -0.00000 0.00001 0.00001 2.24673 A25 2.00921 -0.00000 -0.00002 0.00000 -0.00001 2.00920 A26 2.02722 -0.00000 0.00002 -0.00002 0.00000 2.02722 A27 1.94422 0.00002 0.00008 0.00015 0.00022 1.94444 A28 1.91088 -0.00000 0.00000 0.00001 0.00001 1.91088 A29 1.84225 -0.00000 0.00001 -0.00008 -0.00007 1.84219 A30 1.92254 -0.00001 0.00007 -0.00011 -0.00004 1.92250 A31 1.91750 0.00000 -0.00007 0.00002 -0.00005 1.91744 A32 1.92509 0.00000 -0.00010 0.00003 -0.00007 1.92501 A33 1.91367 -0.00001 0.00003 -0.00011 -0.00009 1.91358 A34 1.88360 0.00000 -0.00002 -0.00000 -0.00002 1.88359 A35 1.92019 0.00000 -0.00006 0.00005 -0.00001 1.92017 A36 2.03080 0.00000 0.00003 0.00001 0.00004 2.03083 A37 1.83867 0.00000 0.00003 0.00003 0.00007 1.83874 A38 1.87504 -0.00000 -0.00002 0.00003 0.00001 1.87505 A39 1.91136 0.00001 -0.00005 0.00002 -0.00004 1.91132 A40 1.86281 0.00000 -0.00000 -0.00005 -0.00004 1.86277 A41 1.91277 0.00000 -0.00001 0.00008 0.00007 1.91284 A42 1.95574 -0.00001 0.00009 -0.00012 -0.00003 1.95571 A43 1.92311 0.00000 -0.00002 0.00006 0.00005 1.92316 A44 1.89685 0.00000 -0.00001 0.00000 -0.00001 1.89684 A45 1.87267 -0.00000 -0.00003 -0.00001 -0.00004 1.87263 A46 1.91906 -0.00001 -0.00004 -0.00003 -0.00007 1.91899 A47 1.93805 0.00000 0.00010 -0.00005 0.00005 1.93810 A48 1.81267 0.00000 0.00001 -0.00001 0.00000 1.81267 A49 1.95109 0.00000 0.00003 0.00001 0.00004 1.95113 A50 1.96448 0.00000 -0.00008 0.00008 0.00000 1.96449 A51 1.89981 -0.00000 0.00012 -0.00006 0.00006 1.89986 A52 1.95325 -0.00001 -0.00010 0.00002 -0.00008 1.95317 A53 1.94578 0.00000 0.00001 0.00004 0.00006 1.94584 A54 1.79834 0.00000 -0.00003 -0.00003 -0.00005 1.79828 A55 1.93893 0.00000 0.00005 -0.00000 0.00005 1.93898 A56 1.92266 0.00000 -0.00005 0.00002 -0.00004 1.92262 A57 2.14730 -0.00000 0.00002 -0.00002 0.00000 2.14730 A58 2.13951 0.00000 -0.00001 0.00002 0.00001 2.13952 A59 1.99629 -0.00000 -0.00001 0.00000 -0.00001 1.99628 A60 2.10132 0.00000 0.00001 -0.00000 0.00001 2.10133 A61 2.21872 -0.00000 -0.00002 0.00001 -0.00001 2.21871 A62 1.96314 0.00000 0.00001 -0.00001 0.00000 1.96314 A63 2.15771 -0.00000 -0.00000 0.00001 0.00001 2.15772 A64 1.99855 0.00000 0.00000 -0.00000 -0.00000 1.99855 A65 2.12690 0.00000 0.00000 -0.00001 -0.00000 2.12690 A66 2.09528 -0.00000 0.00000 -0.00001 -0.00000 2.09528 A67 2.06654 0.00000 0.00001 0.00000 0.00001 2.06655 A68 2.12133 -0.00000 -0.00001 0.00000 -0.00001 2.12133 D1 -3.12009 0.00000 -0.00092 0.00032 -0.00060 -3.12069 D2 -1.26475 0.00001 -0.00083 0.00023 -0.00060 -1.26535 D3 0.95781 0.00000 -0.00083 0.00030 -0.00053 0.95728 D4 -1.62640 0.00000 0.00139 0.00040 0.00179 -1.62461 D5 2.77111 0.00002 0.00147 0.00040 0.00188 2.77299 D6 0.47418 -0.00003 0.00119 0.00033 0.00152 0.47571 D7 0.79588 -0.00001 0.00139 -0.00001 0.00139 0.79727 D8 2.69291 -0.00001 0.00153 -0.00007 0.00146 2.69437 D9 -1.30675 0.00003 0.00169 -0.00000 0.00168 -1.30507 D10 -1.25663 0.00002 -0.00034 0.00004 -0.00029 -1.25692 D11 -3.11301 -0.00000 -0.00034 0.00002 -0.00032 -3.11332 D12 0.98880 -0.00001 -0.00026 -0.00005 -0.00031 0.98849 D13 0.79387 -0.00000 0.00246 -0.00019 0.00227 0.79614 D14 2.67886 0.00002 0.00267 -0.00013 0.00255 2.68140 D15 -1.33653 0.00002 0.00263 -0.00031 0.00233 -1.33420 D16 -1.81460 -0.00000 0.00043 -0.00008 0.00035 -1.81425 D17 2.58422 0.00000 0.00036 -0.00018 0.00017 2.58439 D18 0.28352 0.00001 0.00025 0.00010 0.00035 0.28387 D19 1.68399 -0.00002 -0.00124 -0.00057 -0.00181 1.68218 D20 -0.44676 -0.00001 -0.00138 -0.00053 -0.00191 -0.44868 D21 -2.51875 -0.00001 -0.00128 -0.00052 -0.00180 -2.52055 D22 -2.35081 0.00000 -0.00090 -0.00007 -0.00098 -2.35179 D23 -0.39028 0.00000 -0.00093 -0.00010 -0.00103 -0.39131 D24 1.79547 -0.00000 -0.00098 -0.00005 -0.00103 1.79444 D25 -2.64644 0.00000 0.00134 0.00018 0.00152 -2.64491 D26 1.66068 0.00000 0.00137 0.00023 0.00160 1.66227 D27 -0.50156 0.00000 0.00150 0.00016 0.00166 -0.49990 D28 -2.27144 -0.00001 -0.00012 -0.00027 -0.00039 -2.27183 D29 -0.04347 -0.00001 -0.00008 -0.00034 -0.00042 -0.04389 D30 1.99737 -0.00001 -0.00014 -0.00027 -0.00042 1.99696 D31 2.44291 0.00000 0.00022 0.00025 0.00047 2.44338 D32 0.32231 0.00001 0.00014 0.00041 0.00055 0.32286 D33 -1.72877 0.00001 0.00016 0.00039 0.00055 -1.72822 D34 1.14949 0.00000 0.00005 -0.00004 0.00001 1.14950 D35 -0.99354 0.00000 0.00002 0.00005 0.00007 -0.99346 D36 -3.06804 -0.00000 0.00000 -0.00002 -0.00001 -3.06805 D37 -1.88271 -0.00000 -0.00025 -0.00003 -0.00028 -1.88298 D38 2.25745 -0.00000 -0.00027 0.00006 -0.00021 2.25723 D39 0.18294 -0.00000 -0.00029 -0.00000 -0.00030 0.18264 D40 0.08742 -0.00000 -0.00030 -0.00003 -0.00033 0.08709 D41 -3.06806 -0.00000 -0.00033 -0.00001 -0.00034 -3.06840 D42 3.11857 -0.00000 -0.00000 -0.00004 -0.00004 3.11852 D43 -0.03692 -0.00000 -0.00003 -0.00002 -0.00005 -0.03697 D44 3.07102 0.00000 0.00036 -0.00006 0.00030 3.07132 D45 -0.07745 0.00000 0.00038 -0.00001 0.00037 -0.07708 D46 0.04043 0.00000 0.00006 -0.00005 0.00001 0.04044 D47 -3.10804 0.00000 0.00008 -0.00000 0.00008 -3.10796 D48 -3.13913 0.00000 -0.00003 0.00001 -0.00001 -3.13914 D49 0.01629 0.00000 0.00000 -0.00001 -0.00000 0.01629 D50 -0.00724 0.00000 -0.00037 0.00011 -0.00026 -0.00750 D51 -3.13501 0.00000 -0.00034 0.00009 -0.00025 -3.13526 D52 -3.14017 -0.00001 -0.00002 -0.00011 -0.00014 -3.14030 D53 0.00346 0.00000 0.00001 0.00008 0.00009 0.00355 D54 0.01122 -0.00001 0.00033 -0.00021 0.00012 0.01133 D55 -3.12834 0.00000 0.00036 -0.00002 0.00034 -3.12800 D56 1.16006 0.00001 0.00054 0.00021 0.00075 1.16081 D57 -3.05951 0.00001 0.00056 0.00009 0.00065 -3.05885 D58 -0.94517 0.00000 0.00060 0.00006 0.00066 -0.94451 D59 -2.99913 0.00000 0.00064 0.00024 0.00088 -2.99825 D60 -0.93551 0.00000 0.00066 0.00012 0.00079 -0.93472 D61 1.17883 -0.00000 0.00070 0.00009 0.00079 1.17962 D62 -0.87499 -0.00000 0.00052 0.00021 0.00073 -0.87427 D63 1.18862 -0.00000 0.00054 0.00009 0.00063 1.18926 D64 -2.98022 -0.00001 0.00058 0.00006 0.00064 -2.97959 D65 1.78445 -0.00000 -0.00007 0.00009 0.00002 1.78447 D66 -0.24748 0.00001 -0.00001 0.00013 0.00012 -0.24737 D67 -2.36996 0.00000 0.00006 0.00003 0.00009 -2.36987 D68 -2.34010 -0.00001 -0.00003 -0.00005 -0.00008 -2.34018 D69 1.91115 -0.00000 0.00003 -0.00002 0.00002 1.91117 D70 -0.21132 -0.00000 0.00010 -0.00011 -0.00001 -0.21134 D71 -0.28547 -0.00001 0.00003 0.00001 0.00004 -0.28543 D72 -2.31740 0.00000 0.00008 0.00005 0.00013 -2.31727 D73 1.84331 -0.00000 0.00015 -0.00004 0.00011 1.84341 D74 -2.53342 0.00000 -0.00006 -0.00030 -0.00036 -2.53377 D75 -0.45758 -0.00001 -0.00014 -0.00031 -0.00045 -0.45803 D76 1.60079 -0.00000 -0.00019 -0.00031 -0.00050 1.60029 D77 1.65755 -0.00000 -0.00005 -0.00022 -0.00027 1.65728 D78 -2.54980 -0.00001 -0.00013 -0.00023 -0.00036 -2.55017 D79 -0.49143 -0.00000 -0.00019 -0.00023 -0.00041 -0.49184 D80 -0.47187 0.00000 -0.00008 -0.00022 -0.00030 -0.47217 D81 1.60397 -0.00000 -0.00016 -0.00024 -0.00040 1.60357 D82 -2.62085 0.00000 -0.00021 -0.00023 -0.00045 -2.62129 D83 0.45653 -0.00000 0.00021 0.00006 0.00028 0.45680 D84 -1.58174 0.00000 0.00014 0.00014 0.00028 -1.58146 D85 2.63168 -0.00000 0.00012 0.00014 0.00027 2.63195 D86 2.45565 -0.00000 0.00016 0.00004 0.00020 2.45586 D87 0.41739 0.00000 0.00009 0.00011 0.00020 0.41759 D88 -1.65238 -0.00000 0.00007 0.00012 0.00019 -1.65219 D89 -1.71401 -0.00000 0.00017 0.00008 0.00025 -1.71376 D90 2.53091 0.00000 0.00010 0.00016 0.00025 2.53116 D91 0.46114 0.00000 0.00008 0.00017 0.00024 0.46138 D92 3.14064 0.00000 0.00004 0.00008 0.00012 3.14076 D93 -0.00935 0.00001 -0.00014 0.00020 0.00006 -0.00929 D94 -0.00315 -0.00001 0.00001 -0.00013 -0.00012 -0.00328 D95 3.13004 -0.00000 -0.00017 -0.00001 -0.00018 3.12985 D96 -0.01841 0.00000 -0.00004 0.00013 0.00008 -0.01832 D97 3.13186 0.00000 0.00015 -0.00000 0.00015 3.13200 D98 3.13055 0.00000 -0.00007 0.00008 0.00001 3.13056 D99 -0.00237 0.00000 0.00012 -0.00005 0.00007 -0.00229 Item Value Threshold Converged? Maximum Force 0.000205 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.008094 0.010000 YES RMS Displacement 0.001781 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.6544 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.581 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5894 -DE/DX = -0.0001 ! ! R4 R(1,11) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6473 -DE/DX = -0.0002 ! ! R6 R(2,6) 1.5878 -DE/DX = 0.0 ! ! R7 R(2,7) 1.595 -DE/DX = 0.0 ! ! R8 R(2,12) 1.4882 -DE/DX = 0.0 ! ! R9 R(4,17) 1.4533 -DE/DX = 0.0 ! ! R10 R(5,26) 0.9882 -DE/DX = 0.0 ! ! R11 R(6,27) 0.9903 -DE/DX = 0.0 ! ! R12 R(7,28) 0.9722 -DE/DX = 0.0 ! ! R13 R(8,20) 1.4141 -DE/DX = 0.0 ! ! R14 R(8,29) 0.9772 -DE/DX = 0.0 ! ! R15 R(9,21) 1.4277 -DE/DX = 0.0 ! ! R16 R(9,30) 0.9695 -DE/DX = 0.0 ! ! R17 R(10,18) 1.4142 -DE/DX = 0.0 ! ! R18 R(10,19) 1.4297 -DE/DX = 0.0 ! ! R19 R(13,22) 1.2242 -DE/DX = 0.0 ! ! R20 R(14,23) 1.2184 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4713 -DE/DX = 0.0 ! ! R22 R(15,22) 1.3988 -DE/DX = 0.0 ! ! R23 R(15,24) 1.3833 -DE/DX = 0.0 ! ! R24 R(16,22) 1.3785 -DE/DX = 0.0 ! ! R25 R(16,23) 1.4148 -DE/DX = 0.0 ! ! R26 R(16,31) 1.0143 -DE/DX = 0.0 ! ! R27 R(17,19) 1.5171 -DE/DX = 0.0 ! ! R28 R(17,32) 1.094 -DE/DX = 0.0 ! ! R29 R(17,33) 1.091 -DE/DX = 0.0 ! ! R30 R(18,20) 1.5455 -DE/DX = 0.0 ! ! R31 R(18,34) 1.094 -DE/DX = 0.0 ! ! R32 R(19,21) 1.5388 -DE/DX = 0.0 ! ! R33 R(19,35) 1.0986 -DE/DX = 0.0 ! ! R34 R(20,21) 1.5489 -DE/DX = 0.0 ! ! R35 R(20,36) 1.0972 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0904 -DE/DX = 0.0 ! ! R37 R(23,25) 1.4549 -DE/DX = 0.0 ! ! R38 R(24,25) 1.3494 -DE/DX = 0.0 ! ! R39 R(24,38) 1.0845 -DE/DX = 0.0 ! ! R40 R(25,39) 1.0816 -DE/DX = 0.0 ! ! A1 A(3,1,4) 104.8274 -DE/DX = 0.0 ! ! A2 A(3,1,5) 103.986 -DE/DX = 0.0 ! ! A3 A(3,1,11) 108.3135 -DE/DX = 0.0 ! ! A4 A(4,1,5) 101.6235 -DE/DX = 0.0 ! ! A5 A(4,1,11) 117.6194 -DE/DX = 0.0 ! ! A6 A(5,1,11) 118.8718 -DE/DX = 0.0 ! ! A7 A(3,2,6) 104.041 -DE/DX = 0.0 ! ! A8 A(3,2,7) 104.0869 -DE/DX = 0.0 ! ! A9 A(3,2,12) 109.1894 -DE/DX = 0.0 ! ! A10 A(6,2,7) 101.8899 -DE/DX = 0.0 ! ! A11 A(6,2,12) 119.5074 -DE/DX = 0.0 ! ! A12 A(7,2,12) 116.436 -DE/DX = 0.0 ! ! A13 A(1,3,2) 113.8181 -DE/DX = -0.0001 ! ! A14 A(1,4,17) 121.0816 -DE/DX = 0.0 ! ! A15 A(1,5,26) 108.929 -DE/DX = 0.0 ! ! A16 A(2,6,27) 108.5302 -DE/DX = 0.0 ! ! A17 A(2,7,28) 110.5206 -DE/DX = 0.0 ! ! A18 A(20,8,29) 105.5531 -DE/DX = 0.0 ! ! A19 A(21,9,30) 108.4673 -DE/DX = 0.0 ! ! A20 A(18,10,19) 111.4347 -DE/DX = 0.0 ! ! A21 A(18,15,22) 119.2476 -DE/DX = 0.0 ! ! A22 A(18,15,24) 119.7522 -DE/DX = 0.0 ! ! A23 A(22,15,24) 120.6981 -DE/DX = 0.0 ! ! A24 A(22,16,23) 128.7275 -DE/DX = 0.0 ! ! A25 A(22,16,31) 115.1195 -DE/DX = 0.0 ! ! A26 A(23,16,31) 116.1509 -DE/DX = 0.0 ! ! A27 A(4,17,19) 111.3955 -DE/DX = 0.0 ! ! A28 A(4,17,32) 109.4852 -DE/DX = 0.0 ! ! A29 A(4,17,33) 105.5534 -DE/DX = 0.0 ! ! A30 A(19,17,32) 110.1535 -DE/DX = 0.0 ! ! A31 A(19,17,33) 109.8645 -DE/DX = 0.0 ! ! A32 A(32,17,33) 110.2993 -DE/DX = 0.0 ! ! A33 A(10,18,15) 109.645 -DE/DX = 0.0 ! ! A34 A(10,18,20) 107.9224 -DE/DX = 0.0 ! ! A35 A(10,18,34) 110.0186 -DE/DX = 0.0 ! ! A36 A(15,18,20) 116.356 -DE/DX = 0.0 ! ! A37 A(15,18,34) 105.3483 -DE/DX = 0.0 ! ! A38 A(20,18,34) 107.4318 -DE/DX = 0.0 ! ! A39 A(10,19,17) 109.5129 -DE/DX = 0.0 ! ! A40 A(10,19,21) 106.7311 -DE/DX = 0.0 ! ! A41 A(10,19,35) 109.5937 -DE/DX = 0.0 ! ! A42 A(17,19,21) 112.0556 -DE/DX = 0.0 ! ! A43 A(17,19,35) 110.1861 -DE/DX = 0.0 ! ! A44 A(21,19,35) 108.6815 -DE/DX = 0.0 ! ! A45 A(8,20,18) 107.2961 -DE/DX = 0.0 ! ! A46 A(8,20,21) 109.9541 -DE/DX = 0.0 ! ! A47 A(8,20,36) 111.0419 -DE/DX = 0.0 ! ! A48 A(18,20,21) 103.8584 -DE/DX = 0.0 ! ! A49 A(18,20,36) 111.7894 -DE/DX = 0.0 ! ! A50 A(21,20,36) 112.5566 -DE/DX = 0.0 ! ! A51 A(9,21,19) 108.8509 -DE/DX = 0.0 ! ! A52 A(9,21,20) 111.913 -DE/DX = 0.0 ! ! A53 A(9,21,37) 111.485 -DE/DX = 0.0 ! ! A54 A(19,21,20) 103.0371 -DE/DX = 0.0 ! ! A55 A(19,21,37) 111.0928 -DE/DX = 0.0 ! ! A56 A(20,21,37) 110.1604 -DE/DX = 0.0 ! ! A57 A(13,22,15) 123.0311 -DE/DX = 0.0 ! ! A58 A(13,22,16) 122.5849 -DE/DX = 0.0 ! ! A59 A(15,22,16) 114.379 -DE/DX = 0.0 ! ! A60 A(14,23,16) 120.3968 -DE/DX = 0.0 ! ! A61 A(14,23,25) 127.1234 -DE/DX = 0.0 ! ! A62 A(16,23,25) 112.4797 -DE/DX = 0.0 ! ! A63 A(15,24,25) 123.6276 -DE/DX = 0.0 ! ! A64 A(15,24,38) 114.5087 -DE/DX = 0.0 ! ! A65 A(25,24,38) 121.8625 -DE/DX = 0.0 ! ! A66 A(23,25,24) 120.0509 -DE/DX = 0.0 ! ! A67 A(23,25,39) 118.404 -DE/DX = 0.0 ! ! A68 A(24,25,39) 121.5433 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -178.768 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -72.4648 -DE/DX = 0.0 ! ! D3 D(11,1,3,2) 54.8783 -DE/DX = 0.0 ! ! D4 D(3,1,4,17) -93.1859 -DE/DX = 0.0 ! ! D5 D(5,1,4,17) 158.7732 -DE/DX = 0.0 ! ! D6 D(11,1,4,17) 27.1687 -DE/DX = 0.0 ! ! D7 D(3,1,5,26) 45.6006 -DE/DX = 0.0 ! ! D8 D(4,1,5,26) 154.2926 -DE/DX = 0.0 ! ! D9 D(11,1,5,26) -74.871 -DE/DX = 0.0 ! ! D10 D(6,2,3,1) -71.9994 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) -178.3622 -DE/DX = 0.0 ! ! D12 D(12,2,3,1) 56.6543 -DE/DX = 0.0 ! ! D13 D(3,2,6,27) 45.4855 -DE/DX = 0.0 ! ! D14 D(7,2,6,27) 153.4873 -DE/DX = 0.0 ! ! D15 D(12,2,6,27) -76.5773 -DE/DX = 0.0 ! ! D16 D(3,2,7,28) -103.9689 -DE/DX = 0.0 ! ! D17 D(6,2,7,28) 148.0647 -DE/DX = 0.0 ! ! D18 D(12,2,7,28) 16.2445 -DE/DX = 0.0 ! ! D19 D(1,4,17,19) 96.4857 -DE/DX = 0.0 ! ! D20 D(1,4,17,32) -25.5976 -DE/DX = 0.0 ! ! D21 D(1,4,17,33) -144.3137 -DE/DX = 0.0 ! ! D22 D(29,8,20,18) -134.6917 -DE/DX = 0.0 ! ! D23 D(29,8,20,21) -22.3615 -DE/DX = 0.0 ! ! D24 D(29,8,20,36) 102.8731 -DE/DX = 0.0 ! ! D25 D(30,9,21,19) -151.6296 -DE/DX = 0.0 ! ! D26 D(30,9,21,20) 95.1499 -DE/DX = 0.0 ! ! D27 D(30,9,21,37) -28.7375 -DE/DX = 0.0 ! ! D28 D(19,10,18,15) -130.1438 -DE/DX = 0.0 ! ! D29 D(19,10,18,20) -2.4908 -DE/DX = 0.0 ! ! D30 D(19,10,18,34) 114.441 -DE/DX = 0.0 ! ! D31 D(18,10,19,17) 139.9686 -DE/DX = 0.0 ! ! D32 D(18,10,19,21) 18.4668 -DE/DX = 0.0 ! ! D33 D(18,10,19,35) -99.0513 -DE/DX = 0.0 ! ! D34 D(22,15,18,10) 65.8612 -DE/DX = 0.0 ! ! D35 D(22,15,18,20) -56.9254 -DE/DX = 0.0 ! ! D36 D(22,15,18,34) -175.7857 -DE/DX = 0.0 ! ! D37 D(24,15,18,10) -107.8713 -DE/DX = 0.0 ! ! D38 D(24,15,18,20) 129.3421 -DE/DX = 0.0 ! ! D39 D(24,15,18,34) 10.4818 -DE/DX = 0.0 ! ! D40 D(18,15,22,13) 5.009 -DE/DX = 0.0 ! ! D41 D(18,15,22,16) -175.7871 -DE/DX = 0.0 ! ! D42 D(24,15,22,13) 178.6806 -DE/DX = 0.0 ! ! D43 D(24,15,22,16) -2.1155 -DE/DX = 0.0 ! ! D44 D(18,15,24,25) 175.9564 -DE/DX = 0.0 ! ! D45 D(18,15,24,38) -4.4378 -DE/DX = 0.0 ! ! D46 D(22,15,24,25) 2.3165 -DE/DX = 0.0 ! ! D47 D(22,15,24,38) -178.0777 -DE/DX = 0.0 ! ! D48 D(23,16,22,13) -179.8588 -DE/DX = 0.0 ! ! D49 D(23,16,22,15) 0.9333 -DE/DX = 0.0 ! ! D50 D(31,16,22,13) -0.4148 -DE/DX = 0.0 ! ! D51 D(31,16,22,15) -179.6227 -DE/DX = 0.0 ! ! D52 D(22,16,23,14) -179.9182 -DE/DX = 0.0 ! ! D53 D(22,16,23,25) 0.1984 -DE/DX = 0.0 ! ! D54 D(31,16,23,14) 0.6426 -DE/DX = 0.0 ! ! D55 D(31,16,23,25) -179.2408 -DE/DX = 0.0 ! ! D56 D(4,17,19,10) 66.4665 -DE/DX = 0.0 ! ! D57 D(4,17,19,21) -175.2969 -DE/DX = 0.0 ! ! D58 D(4,17,19,35) -54.1541 -DE/DX = 0.0 ! ! D59 D(32,17,19,10) -171.8373 -DE/DX = 0.0 ! ! D60 D(32,17,19,21) -53.6007 -DE/DX = 0.0 ! ! D61 D(32,17,19,35) 67.542 -DE/DX = 0.0 ! ! D62 D(33,17,19,10) -50.1335 -DE/DX = 0.0 ! ! D63 D(33,17,19,21) 68.1031 -DE/DX = 0.0 ! ! D64 D(33,17,19,35) -170.7542 -DE/DX = 0.0 ! ! D65 D(10,18,20,8) 102.2415 -DE/DX = 0.0 ! ! D66 D(10,18,20,21) -14.1798 -DE/DX = 0.0 ! ! D67 D(10,18,20,36) -135.7888 -DE/DX = 0.0 ! ! D68 D(15,18,20,8) -134.0777 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 109.501 -DE/DX = 0.0 ! ! D70 D(15,18,20,36) -12.108 -DE/DX = 0.0 ! ! D71 D(34,18,20,8) -16.3561 -DE/DX = 0.0 ! ! D72 D(34,18,20,21) -132.7774 -DE/DX = 0.0 ! ! D73 D(34,18,20,36) 105.6136 -DE/DX = 0.0 ! ! D74 D(10,19,21,9) -145.1541 -DE/DX = 0.0 ! ! D75 D(10,19,21,20) -26.2176 -DE/DX = 0.0 ! ! D76 D(10,19,21,37) 91.7186 -DE/DX = 0.0 ! ! D77 D(17,19,21,9) 94.9705 -DE/DX = 0.0 ! ! D78 D(17,19,21,20) -146.093 -DE/DX = 0.0 ! ! D79 D(17,19,21,37) -28.1569 -DE/DX = 0.0 ! ! D80 D(35,19,21,9) -27.036 -DE/DX = 0.0 ! ! D81 D(35,19,21,20) 91.9005 -DE/DX = 0.0 ! ! D82 D(35,19,21,37) -150.1634 -DE/DX = 0.0 ! ! D83 D(8,20,21,9) 26.1571 -DE/DX = 0.0 ! ! D84 D(8,20,21,19) -90.6268 -DE/DX = 0.0 ! ! D85 D(8,20,21,37) 150.7843 -DE/DX = 0.0 ! ! D86 D(18,20,21,9) 140.6986 -DE/DX = 0.0 ! ! D87 D(18,20,21,19) 23.9147 -DE/DX = 0.0 ! ! D88 D(18,20,21,37) -94.6743 -DE/DX = 0.0 ! ! D89 D(36,20,21,9) -98.2057 -DE/DX = 0.0 ! ! D90 D(36,20,21,19) 145.0104 -DE/DX = 0.0 ! ! D91 D(36,20,21,37) 26.4215 -DE/DX = 0.0 ! ! D92 D(14,23,25,24) 179.9454 -DE/DX = 0.0 ! ! D93 D(14,23,25,39) -0.536 -DE/DX = 0.0 ! ! D94 D(16,23,25,24) -0.1807 -DE/DX = 0.0 ! ! D95 D(16,23,25,39) 179.3378 -DE/DX = 0.0 ! ! D96 D(15,24,25,23) -1.0547 -DE/DX = 0.0 ! ! D97 D(15,24,25,39) 179.4422 -DE/DX = 0.0 ! ! D98 D(38,24,25,23) 179.3676 -DE/DX = 0.0 ! ! D99 D(38,24,25,39) -0.1355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.766195 0.000000 3 O 1.654375 1.647338 0.000000 4 O 1.580960 4.078432 2.564185 0.000000 5 O 1.589394 3.249543 2.556194 2.457264 0.000000 6 O 3.242851 1.587820 2.550316 4.586074 4.124488 7 O 4.083440 1.594997 2.556711 5.109565 4.601069 8 O 6.359368 7.144228 5.911455 5.521052 7.691728 9 O 5.028845 6.139955 5.023854 4.466498 6.558517 10 O 4.214190 5.806883 4.204682 2.926647 5.175487 11 O 1.490518 3.097182 2.551125 2.627919 2.652468 12 O 3.129401 1.488183 2.557345 4.539454 2.854902 13 O 6.087624 8.283529 6.688114 4.609161 6.988035 14 O 9.566645 11.633555 9.995151 7.996167 9.944641 15 N 6.462996 8.153255 6.551869 5.017305 7.281080 16 N 7.669022 9.809232 8.163949 6.097161 8.270636 17 C 2.642681 4.952944 3.451942 1.453284 3.823007 18 C 5.572241 6.981804 5.444607 4.310223 6.587252 19 C 3.497030 5.139670 3.620284 2.453986 4.780173 20 C 5.905892 7.228359 5.809038 4.812292 7.171263 21 C 4.796366 6.347514 4.960885 3.821289 6.171848 22 C 6.593011 8.644567 7.013259 5.060468 7.374420 23 C 8.570008 10.551445 8.914502 7.009308 9.051759 24 C 7.399560 8.910698 7.340233 5.980852 8.056273 25 C 8.374098 10.043943 8.450394 6.888462 8.887399 26 H 2.126436 2.761315 2.585774 3.293387 0.988200 27 H 2.744088 2.121605 2.575212 4.085501 3.765596 28 H 4.581784 2.139220 3.089442 5.580662 4.804124 29 H 6.139552 6.799290 5.690711 5.484890 7.577197 30 H 5.738209 6.942345 5.877229 5.167328 7.267046 31 H 7.991050 10.298502 8.660236 6.423357 8.556480 32 H 2.705230 4.923199 3.646839 2.090373 4.044604 33 H 3.437111 5.932825 4.406491 2.037808 4.332107 34 H 6.047095 7.078096 5.631124 4.923248 7.014918 35 H 3.254022 4.328824 2.934382 2.673377 4.635886 36 H 6.818928 8.281311 6.848426 5.642898 8.062264 37 H 5.115325 7.003924 5.590704 4.024219 6.412171 38 H 7.483367 8.674251 7.183487 6.192060 8.150421 39 H 9.184185 10.716901 9.161129 7.738244 9.612830 6 7 8 9 10 6 O 0.000000 7 O 2.471592 0.000000 8 O 7.124358 7.025463 0.000000 9 O 5.686182 6.493712 2.633694 0.000000 10 O 6.279543 6.149287 3.188923 3.542987 0.000000 11 O 2.813660 4.519221 6.715417 4.861249 5.076828 12 O 2.657735 2.621487 8.417523 7.385795 6.675014 13 O 8.464610 8.895844 4.362833 4.277204 3.008793 14 O 12.247467 12.031303 7.491111 8.531875 6.095993 15 N 8.612265 8.395288 3.591220 4.782912 2.358721 16 N 10.252809 10.296059 5.649098 6.329681 4.193000 17 C 5.097961 5.857927 4.583108 3.276454 2.407171 18 C 7.354562 7.133040 2.384899 3.618488 1.414205 19 C 5.298495 5.647362 3.116987 2.413668 1.429717 20 C 7.267913 7.391425 1.414136 2.467381 2.394482 21 C 6.212717 6.779932 2.427728 1.427698 2.382976 22 C 9.001805 9.111396 4.404653 4.972192 2.975183 23 C 11.138892 10.905609 6.304036 7.398906 4.928902 24 C 9.532272 9.002824 4.407907 6.013707 3.336400 25 C 10.715672 10.202080 5.671062 7.178528 4.486280 26 H 3.776511 4.114007 8.216476 7.108714 5.874361 27 H 0.990266 3.304289 6.997682 5.280663 6.008165 28 H 3.281021 0.972177 7.679701 7.331160 6.625586 29 H 6.582090 6.714677 0.977161 1.971584 3.598347 30 H 6.353273 7.354010 3.161772 0.969463 4.300297 31 H 10.675779 10.906185 6.349784 6.719699 4.864688 32 H 4.740080 5.943401 4.939131 3.048327 3.351890 33 H 6.136768 6.867813 4.977537 3.855593 2.586692 34 H 7.548456 6.989703 2.338520 4.185006 2.063029 35 H 4.460912 4.675363 3.115972 2.436252 2.074694 36 H 8.264349 8.480690 2.077926 3.070370 3.242820 37 H 6.825158 7.609159 3.314320 2.089886 2.912345 38 H 9.355727 8.581411 4.214018 6.131282 3.465263 39 H 11.476552 10.775246 6.419435 8.118451 5.346432 11 12 13 14 15 11 O 0.000000 12 O 3.569044 0.000000 13 O 6.557626 9.050739 0.000000 14 O 10.460075 12.163227 4.569444 0.000000 15 N 7.276823 8.985422 2.306998 4.061377 0.000000 16 N 8.414162 10.450109 2.283943 2.286997 2.334269 17 C 3.082591 5.677846 3.518433 7.477035 4.302043 18 C 6.315605 7.957245 2.798634 5.530173 1.471256 19 C 4.012974 6.132273 3.316766 7.187534 3.461215 20 C 6.302938 8.364415 2.951781 6.416738 2.563569 21 C 4.965170 7.449257 2.930661 7.149599 3.453398 22 C 7.273883 9.392041 1.224176 3.590862 1.398842 23 C 9.460757 11.155247 3.619671 1.218386 2.846142 24 C 8.362189 9.682841 3.548932 3.576477 1.383315 25 C 9.365946 10.711598 4.070306 2.396054 2.408682 26 H 2.975851 2.005817 7.881888 10.814516 8.051742 27 H 1.956699 2.990045 7.923782 11.852315 8.315739 28 H 5.186163 2.650719 9.454209 12.316425 8.818066 29 H 6.297428 8.137603 4.765719 8.286462 4.368100 30 H 5.404293 8.167096 4.430389 8.766665 5.238398 31 H 8.637623 10.885445 2.470925 2.482276 3.240680 32 H 2.568274 5.692052 4.108179 8.340919 5.173850 33 H 3.906268 6.524975 2.796056 6.675270 3.953286 34 H 6.877906 8.093687 3.844473 5.919186 2.052683 35 H 3.738943 5.475196 4.386996 8.109086 4.243153 36 H 7.147853 9.398184 2.751041 6.017028 2.634410 37 H 5.182751 7.994013 2.321504 6.818266 3.577568 38 H 8.498956 9.493874 4.384991 4.508561 2.081913 39 H 10.249256 11.350288 5.151863 2.704877 3.389544 16 17 18 19 20 16 N 0.000000 17 C 5.365058 0.000000 18 C 3.695579 3.560696 0.000000 19 C 5.083813 1.517050 2.349860 0.000000 20 C 4.407576 3.717071 1.545455 2.417065 0.000000 21 C 4.941838 2.534246 2.436030 1.538768 1.548900 22 C 1.378474 4.193236 2.476373 3.760767 3.103674 23 C 1.414756 6.449590 4.314660 6.043478 5.243128 24 C 2.675234 5.485230 2.469433 4.623235 3.681850 25 C 2.385890 6.432732 3.733708 5.763939 4.855389 26 H 9.165296 4.632356 7.269231 5.454435 7.832888 27 H 9.800064 4.504565 7.122512 4.915508 6.977402 28 H 10.702383 6.474827 7.624508 6.289028 8.034390 29 H 6.327341 4.499136 3.094873 3.120734 1.922408 30 H 6.544916 3.870682 4.239674 3.210039 2.914950 31 H 1.014285 5.645162 4.494806 5.581028 5.032851 32 H 6.157007 1.094041 4.361718 2.154538 4.171166 33 H 4.574390 1.091022 3.588294 2.148625 3.864683 34 H 4.385848 4.375195 1.094009 3.049805 2.144359 35 H 6.075497 2.158346 2.931135 1.098564 2.912390 36 H 4.054555 4.443340 2.202516 3.336292 1.097184 37 H 4.542497 2.596889 2.969158 2.182754 2.179956 38 H 3.756983 5.810958 2.581186 4.775259 3.825467 39 H 3.376896 7.388202 4.594296 6.681399 5.752212 21 22 23 24 25 21 C 0.000000 22 C 3.575099 0.000000 23 C 6.018616 2.518310 0.000000 24 C 4.749091 2.417861 2.429796 0.000000 25 C 5.857577 2.846203 1.454945 1.349362 0.000000 26 H 6.854132 8.242030 9.903197 8.778981 9.652989 27 H 5.775642 8.560859 10.771274 9.328419 10.470156 28 H 7.508890 9.581627 11.219137 9.309886 10.463826 29 H 2.309051 5.023385 7.104150 5.300497 6.560236 30 H 1.963428 5.244678 7.685597 6.508523 7.594266 31 H 5.363160 2.028799 2.072484 3.689425 3.306254 32 H 2.731339 4.968147 7.332848 6.427827 7.385439 33 H 2.841561 3.537662 5.729995 5.149888 5.921048 34 H 3.243346 3.338479 4.711572 2.460252 3.809449 35 H 2.158139 4.751834 6.938094 5.265544 6.494542 36 H 2.215106 2.896539 4.916835 3.712025 4.697808 37 H 1.090392 3.264191 5.776531 4.952959 5.883015 38 H 5.002988 3.358856 3.432067 1.084499 2.131174 39 H 6.833300 3.927752 2.187213 2.125487 1.081611 26 27 28 29 30 26 H 0.000000 27 H 3.592324 0.000000 28 H 4.210819 4.097724 0.000000 29 H 8.057232 6.438530 7.454476 0.000000 30 H 7.846026 5.875290 8.217524 2.488118 0.000000 31 H 9.491547 10.144644 11.339022 6.943623 6.828889 32 H 4.780836 4.010355 6.659177 4.646287 3.492264 33 H 5.241410 5.502582 7.429853 5.027697 4.294835 34 H 7.597809 7.457042 7.411249 3.179808 4.874282 35 H 5.140216 4.223915 5.364718 2.947833 3.373697 36 H 8.776114 7.918622 9.130601 2.578686 3.199006 37 H 7.184883 6.260526 8.335967 3.238478 2.189403 38 H 8.780859 9.263589 8.839590 5.144626 6.718087 39 H 10.335382 11.291377 10.964097 7.348037 8.564279 31 32 33 34 35 31 H 0.000000 32 H 6.338312 0.000000 33 H 4.732990 1.793167 0.000000 34 H 5.284204 5.180716 4.538439 0.000000 35 H 6.631943 2.544751 3.056664 3.303570 0.000000 36 H 4.599222 4.837554 4.379781 2.810746 3.953562 37 H 4.774478 2.684379 2.537426 3.945271 3.027724 38 H 4.770671 6.757807 5.663026 2.097444 5.208773 39 H 4.219850 8.369879 6.914449 4.469784 7.332862 36 37 38 39 36 H 0.000000 37 H 2.391342 0.000000 38 H 4.030916 5.418984 0.000000 39 H 5.613581 6.923479 2.487688 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.700419 -1.091615 -0.795645 2 15 0 -4.672350 -0.106218 0.875377 3 8 0 -3.059611 -0.338733 0.633028 4 8 0 -1.125862 -1.233746 -0.793370 5 8 0 -3.158064 -2.595789 -0.562852 6 8 0 -5.054255 1.043722 -0.150761 7 8 0 -4.748469 0.660804 2.271765 8 8 0 1.643788 3.232318 0.899359 9 8 0 0.160470 3.017294 -1.266253 10 8 0 1.119448 0.110080 0.517346 11 8 0 -3.322387 -0.313504 -1.904402 12 8 0 -5.372262 -1.417413 0.800681 13 8 0 3.219615 0.050968 -1.636404 14 8 0 6.750230 -2.202566 0.190113 15 7 0 3.473814 0.152087 0.654316 16 7 0 4.967506 -1.057301 -0.670477 17 6 0 -0.280687 -0.226066 -1.411670 18 6 0 2.233150 0.922329 0.833407 19 6 0 0.231817 0.769979 -0.388599 20 6 0 2.114105 2.230449 0.019108 21 6 0 1.032867 1.909512 -1.042502 22 6 0 3.838724 -0.267141 -0.629369 23 6 0 5.775528 -1.502888 0.401943 24 6 0 4.192775 -0.258734 1.762414 25 6 0 5.295230 -1.033659 1.692680 26 1 0 -4.051985 -2.597350 -0.141613 27 1 0 -4.641736 0.834035 -1.026253 28 1 0 -5.032063 0.055770 2.977906 29 1 0 0.940855 3.702380 0.409695 30 1 0 0.488040 3.516810 -2.029824 31 1 0 5.245746 -1.362783 -1.596780 32 1 0 -0.843436 0.292485 -2.193555 33 1 0 0.556272 -0.773615 -1.847583 34 1 0 2.210670 1.192814 1.893213 35 1 0 -0.607837 1.205617 0.170011 36 1 0 3.072526 2.519116 -0.430237 37 1 0 1.502590 1.577620 -1.968873 38 1 0 3.803339 0.098884 2.709297 39 1 0 5.837132 -1.327962 2.581280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3783807 0.0840860 0.0793115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.27734 -77.27397 -19.22074 -19.21209 -19.21046 Alpha occ. eigenvalues -- -19.19960 -19.19886 -19.19532 -19.17838 -19.15917 Alpha occ. eigenvalues -- -19.14887 -19.14310 -19.14175 -19.13323 -14.42019 Alpha occ. eigenvalues -- -14.39952 -10.35461 -10.31378 -10.30457 -10.27568 Alpha occ. eigenvalues -- -10.26954 -10.26780 -10.26390 -10.26210 -10.21346 Alpha occ. eigenvalues -- -6.72226 -6.71890 -4.88685 -4.88584 -4.88390 Alpha occ. eigenvalues -- -4.88361 -4.88234 -4.88059 -1.13722 -1.10798 Alpha occ. eigenvalues -- -1.09805 -1.08002 -1.06717 -1.06242 -1.05724 Alpha occ. eigenvalues -- -1.05003 -1.04447 -1.03014 -0.99564 -0.99210 Alpha occ. eigenvalues -- -0.98462 -0.94030 -0.81869 -0.80385 -0.77694 Alpha occ. eigenvalues -- -0.73006 -0.70296 -0.68026 -0.66583 -0.63897 Alpha occ. eigenvalues -- -0.63237 -0.61244 -0.59246 -0.58332 -0.56600 Alpha occ. eigenvalues -- -0.55769 -0.55195 -0.53974 -0.53282 -0.52483 Alpha occ. eigenvalues -- -0.51533 -0.50720 -0.50053 -0.49464 -0.48617 Alpha occ. eigenvalues -- -0.47433 -0.47239 -0.46706 -0.46622 -0.45511 Alpha occ. eigenvalues -- -0.45074 -0.44595 -0.43059 -0.42415 -0.42163 Alpha occ. eigenvalues -- -0.41529 -0.40962 -0.40813 -0.39876 -0.38782 Alpha occ. eigenvalues -- -0.38044 -0.37898 -0.37503 -0.36722 -0.36563 Alpha occ. eigenvalues -- -0.36046 -0.35913 -0.34801 -0.32798 -0.32528 Alpha occ. eigenvalues -- -0.32174 -0.31377 -0.31233 -0.30995 -0.29712 Alpha occ. eigenvalues -- -0.28870 -0.28644 -0.27061 -0.25575 Alpha virt. eigenvalues -- -0.04804 -0.00631 0.01203 0.02657 0.04908 Alpha virt. eigenvalues -- 0.06482 0.06966 0.07242 0.08504 0.08829 Alpha virt. eigenvalues -- 0.09502 0.10448 0.10793 0.11060 0.11265 Alpha virt. eigenvalues -- 0.11477 0.12749 0.12980 0.13876 0.14343 Alpha virt. eigenvalues -- 0.14541 0.15208 0.15326 0.16575 0.17739 Alpha virt. eigenvalues -- 0.18642 0.19189 0.19656 0.20450 0.20899 Alpha virt. eigenvalues -- 0.21584 0.22376 0.23203 0.24096 0.25437 Alpha virt. eigenvalues -- 0.26032 0.27829 0.28476 0.29672 0.30267 Alpha virt. eigenvalues -- 0.31021 0.32072 0.33761 0.34782 0.35832 Alpha virt. eigenvalues -- 0.37842 0.37929 0.38612 0.43049 0.44067 Alpha virt. eigenvalues -- 0.45971 0.46708 0.48661 0.50058 0.50628 Alpha virt. eigenvalues -- 0.52098 0.52962 0.53843 0.54397 0.55005 Alpha virt. eigenvalues -- 0.55390 0.56666 0.57261 0.57736 0.58753 Alpha virt. eigenvalues -- 0.59136 0.59803 0.61867 0.62570 0.63046 Alpha virt. eigenvalues -- 0.64246 0.64902 0.67046 0.67829 0.69005 Alpha virt. eigenvalues -- 0.70701 0.71497 0.72215 0.72874 0.74760 Alpha virt. eigenvalues -- 0.74994 0.75330 0.75905 0.77037 0.78192 Alpha virt. eigenvalues -- 0.78338 0.79202 0.80150 0.81375 0.82234 Alpha virt. eigenvalues -- 0.82902 0.83588 0.83966 0.84614 0.86070 Alpha virt. eigenvalues -- 0.86318 0.86931 0.87927 0.88464 0.89191 Alpha virt. eigenvalues -- 0.89722 0.90229 0.91331 0.92261 0.93344 Alpha virt. eigenvalues -- 0.93882 0.94739 0.95098 0.95595 0.96258 Alpha virt. eigenvalues -- 0.97081 0.97922 0.98860 0.99200 0.99641 Alpha virt. eigenvalues -- 1.00201 1.00978 1.01985 1.02410 1.02856 Alpha virt. eigenvalues -- 1.04051 1.04254 1.05064 1.06288 1.07076 Alpha virt. eigenvalues -- 1.08043 1.08376 1.09926 1.10570 1.10887 Alpha virt. eigenvalues -- 1.11739 1.13073 1.13460 1.15064 1.15383 Alpha virt. eigenvalues -- 1.16627 1.18113 1.19702 1.20201 1.21013 Alpha virt. eigenvalues -- 1.22302 1.23626 1.26077 1.26452 1.27659 Alpha virt. eigenvalues -- 1.29333 1.31470 1.32396 1.33462 1.35112 Alpha virt. eigenvalues -- 1.36854 1.37887 1.38300 1.38830 1.40359 Alpha virt. eigenvalues -- 1.41721 1.42338 1.42673 1.43975 1.44808 Alpha virt. eigenvalues -- 1.46717 1.48037 1.48655 1.49958 1.53266 Alpha virt. eigenvalues -- 1.54955 1.57157 1.57510 1.59882 1.61663 Alpha virt. eigenvalues -- 1.63204 1.64373 1.64965 1.65544 1.67133 Alpha virt. eigenvalues -- 1.68323 1.68743 1.70143 1.71136 1.72321 Alpha virt. eigenvalues -- 1.72515 1.73179 1.74061 1.74582 1.75706 Alpha virt. eigenvalues -- 1.76521 1.77177 1.77657 1.78588 1.78756 Alpha virt. eigenvalues -- 1.79341 1.79987 1.80263 1.81313 1.81715 Alpha virt. eigenvalues -- 1.82122 1.83024 1.84914 1.85811 1.86850 Alpha virt. eigenvalues -- 1.87605 1.88563 1.90482 1.90573 1.91706 Alpha virt. eigenvalues -- 1.93617 1.94133 1.95800 1.96047 1.97250 Alpha virt. eigenvalues -- 1.97744 1.99177 1.99958 2.00216 2.00911 Alpha virt. eigenvalues -- 2.02676 2.04496 2.06798 2.07252 2.08839 Alpha virt. eigenvalues -- 2.09728 2.11685 2.11863 2.13234 2.15620 Alpha virt. eigenvalues -- 2.16705 2.17398 2.18430 2.19244 2.20249 Alpha virt. eigenvalues -- 2.21745 2.23645 2.25316 2.26291 2.27836 Alpha virt. eigenvalues -- 2.28918 2.30430 2.31975 2.34128 2.35539 Alpha virt. eigenvalues -- 2.36502 2.36695 2.39533 2.41467 2.42500 Alpha virt. eigenvalues -- 2.46291 2.46972 2.47889 2.48561 2.49904 Alpha virt. eigenvalues -- 2.52282 2.55750 2.57514 2.58464 2.59042 Alpha virt. eigenvalues -- 2.61560 2.62542 2.62683 2.63223 2.64194 Alpha virt. eigenvalues -- 2.67056 2.68021 2.70621 2.70902 2.72812 Alpha virt. eigenvalues -- 2.74511 2.75490 2.76567 2.79990 2.81734 Alpha virt. eigenvalues -- 2.82927 2.84234 2.86575 2.92098 2.94648 Alpha virt. eigenvalues -- 2.97532 2.98228 3.00768 3.02683 3.05078 Alpha virt. eigenvalues -- 3.23027 3.38336 3.44358 3.50887 3.63742 Alpha virt. eigenvalues -- 3.74446 3.77219 3.79543 3.84860 3.88890 Alpha virt. eigenvalues -- 3.93523 3.94978 3.97258 3.98492 4.02930 Alpha virt. eigenvalues -- 4.04595 4.09273 4.15682 4.22090 4.29187 Alpha virt. eigenvalues -- 4.35548 4.42845 4.49685 4.58451 4.66172 Alpha virt. eigenvalues -- 4.68485 4.70701 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.224114 2 P 1.173085 3 O -0.603640 4 O -0.484598 5 O -0.634618 6 O -0.637208 7 O -0.597384 8 O -0.650888 9 O -0.632888 10 O -0.492659 11 O -0.599815 12 O -0.584618 13 O -0.533675 14 O -0.496088 15 N -0.497494 16 N -0.704586 17 C -0.084308 18 C 0.252341 19 C 0.149069 20 C 0.087325 21 C 0.042591 22 C 0.815821 23 C 0.625783 24 C 0.109750 25 C -0.255031 26 H 0.472782 27 H 0.474523 28 H 0.455089 29 H 0.413993 30 H 0.413596 31 H 0.357937 32 H 0.188010 33 H 0.198339 34 H 0.172434 35 H 0.175376 36 H 0.146875 37 H 0.183195 38 H 0.187383 39 H 0.170086 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.224114 2 P 1.173085 3 O -0.603640 4 O -0.484598 5 O -0.161836 6 O -0.162685 7 O -0.142294 8 O -0.236895 9 O -0.219292 10 O -0.492659 11 O -0.599815 12 O -0.584618 13 O -0.533675 14 O -0.496088 15 N -0.497494 16 N -0.346649 17 C 0.302041 18 C 0.424775 19 C 0.324445 20 C 0.234200 21 C 0.225786 22 C 0.815821 23 C 0.625783 24 C 0.297132 25 C -0.084946 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 13007.0826 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9387 Y= 3.6989 Z= 1.2483 Tot= 4.0151 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H14N2O12P2\MILO\23-Dec-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\UDP_3317\\0,1\P,-0.7078559733,-0 .9345429681,2.7825354338\P,-2.8029374058,0.5577725786,3.8001119975\O,- 1.6262369091,0.435474793,2.6537518888\O,0.3562569719,-0.8191490901,1.6 190141268\O,0.1920966939,-0.6744320035,4.0665139228\O,-3.8714423698,-0 .536581145,3.3736613147\O,-3.5591260856,1.914379009,3.4370492889\O,-1. 6367026836,0.8813918396,-3.2408511407\O,-2.2048788138,-1.3702940839,-1 .9985031409\O,0.551497087,0.5878406324,-0.9397987468\O,-1.620401575,-2 .1129939551,2.7699896927\O,-2.1801262065,0.4872005547,5.1498577211\O,2 .0242634407,-1.4134564438,-2.6364436509\O,5.8129166046,0.7373066659,-4 .0149007769\N,1.9309499291,0.8835040498,-2.8301048864\N,3.8895551734,- 0.2874890372,-3.3214826825\C,0.1124741739,-1.4175309787,0.3172682435\C ,0.5570517218,0.9469516617,-2.3076375618\C,-0.4425551201,-0.4019109975 ,-0.6634971015\C,-0.4935256462,0.0754927883,-3.0323980476\C,-0.8150274 376,-1.0439966803,-2.0113832905\C,2.5775059604,-0.3547393686,-2.904116 905\C,4.6533452848,0.8543355853,-3.659706007\C,2.6107396629,2.05344328 73,-3.1176630463\C,3.896874592,2.0897578918,-3.5242530041\H,-0.3775168 653,-0.3154870212,4.7898654896\H,-3.3920754501,-1.3729110736,3.1469763 774\H,-3.3018398617,2.622805865,4.0511033839\H,-2.3988131644,0.3267207 048,-2.983223446\H,-2.3476903936,-2.1288098569,-2.5851188004\H,4.36748 08838,-1.1798651198,-3.3849322835\H,-0.5821304227,-2.2558516475,0.4252 90508\H,1.0844105395,-1.773348151,-0.0277877842\H,0.2517359096,1.99125 98511,-2.4219070691\H,-1.3362554857,0.0804477776,-0.244603171\H,-0.110 6858626,-0.3183845155,-3.9821908345\H,-0.2004292289,-1.9223242089,-2.2 107962\H,2.0227546609,2.9566866371,-2.9969863408\H,4.39319132,3.024198 192,-3.7486919898\\Version=IA64L-G03RevC.02\State=1-A\HF=-2046.4597765 \RMSD=7.849e-09\RMSF=4.452e-05\Dipole=-0.9671788,0.4574409,-1.1621774\ PG=C01 [X(C9H14N2O12P2)]\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 3 hours 2 minutes 32.2 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 20:20:11 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-7557.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19777. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- UDP_3317 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-0.7078559733,-0.9345429681,2.7825354338 P,0,-2.8029374058,0.5577725786,3.8001119975 O,0,-1.6262369091,0.435474793,2.6537518888 O,0,0.3562569719,-0.8191490901,1.6190141268 O,0,0.1920966939,-0.6744320035,4.0665139228 O,0,-3.8714423698,-0.536581145,3.3736613147 O,0,-3.5591260856,1.914379009,3.4370492889 O,0,-1.6367026836,0.8813918396,-3.2408511407 O,0,-2.2048788138,-1.3702940839,-1.9985031409 O,0,0.551497087,0.5878406324,-0.9397987468 O,0,-1.620401575,-2.1129939551,2.7699896927 O,0,-2.1801262065,0.4872005547,5.1498577211 O,0,2.0242634407,-1.4134564438,-2.6364436509 O,0,5.8129166046,0.7373066659,-4.0149007769 N,0,1.9309499291,0.8835040498,-2.8301048864 N,0,3.8895551734,-0.2874890372,-3.3214826825 C,0,0.1124741739,-1.4175309787,0.3172682435 C,0,0.5570517218,0.9469516617,-2.3076375618 C,0,-0.4425551201,-0.4019109975,-0.6634971015 C,0,-0.4935256462,0.0754927883,-3.0323980476 C,0,-0.8150274376,-1.0439966803,-2.0113832905 C,0,2.5775059604,-0.3547393686,-2.904116905 C,0,4.6533452848,0.8543355853,-3.659706007 C,0,2.6107396629,2.0534432873,-3.1176630463 C,0,3.896874592,2.0897578918,-3.5242530041 H,0,-0.3775168653,-0.3154870212,4.7898654896 H,0,-3.3920754501,-1.3729110736,3.1469763774 H,0,-3.3018398617,2.622805865,4.0511033839 H,0,-2.3988131644,0.3267207048,-2.983223446 H,0,-2.3476903936,-2.1288098569,-2.5851188004 H,0,4.3674808838,-1.1798651198,-3.3849322835 H,0,-0.5821304227,-2.2558516475,0.425290508 H,0,1.0844105395,-1.773348151,-0.0277877842 H,0,0.2517359096,1.9912598511,-2.4219070691 H,0,-1.3362554857,0.0804477776,-0.244603171 H,0,-0.1106858626,-0.3183845155,-3.9821908345 H,0,-0.2004292289,-1.9223242089,-2.2107962 H,0,2.0227546609,2.9566866371,-2.9969863408 H,0,4.39319132,3.024198192,-3.7486919898 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.766195 0.000000 3 O 1.654375 1.647338 0.000000 4 O 1.580960 4.078432 2.564185 0.000000 5 O 1.589394 3.249543 2.556194 2.457264 0.000000 6 O 3.242851 1.587820 2.550316 4.586074 4.124488 7 O 4.083440 1.594997 2.556711 5.109565 4.601069 8 O 6.359368 7.144228 5.911455 5.521052 7.691728 9 O 5.028845 6.139955 5.023854 4.466498 6.558517 10 O 4.214190 5.806883 4.204682 2.926647 5.175487 11 O 1.490518 3.097182 2.551125 2.627919 2.652468 12 O 3.129401 1.488183 2.557345 4.539454 2.854902 13 O 6.087624 8.283529 6.688114 4.609161 6.988035 14 O 9.566645 11.633555 9.995151 7.996167 9.944641 15 N 6.462996 8.153255 6.551869 5.017305 7.281080 16 N 7.669022 9.809232 8.163949 6.097161 8.270636 17 C 2.642681 4.952944 3.451942 1.453284 3.823007 18 C 5.572241 6.981804 5.444607 4.310223 6.587252 19 C 3.497030 5.139670 3.620284 2.453986 4.780173 20 C 5.905892 7.228359 5.809038 4.812292 7.171263 21 C 4.796366 6.347514 4.960885 3.821289 6.171848 22 C 6.593011 8.644567 7.013259 5.060468 7.374420 23 C 8.570008 10.551445 8.914502 7.009308 9.051759 24 C 7.399560 8.910698 7.340233 5.980852 8.056273 25 C 8.374098 10.043943 8.450394 6.888462 8.887399 26 H 2.126436 2.761315 2.585774 3.293387 0.988200 27 H 2.744088 2.121605 2.575212 4.085501 3.765596 28 H 4.581784 2.139220 3.089442 5.580662 4.804124 29 H 6.139552 6.799290 5.690711 5.484890 7.577197 30 H 5.738209 6.942345 5.877229 5.167328 7.267046 31 H 7.991050 10.298502 8.660236 6.423357 8.556480 32 H 2.705230 4.923199 3.646839 2.090373 4.044604 33 H 3.437111 5.932825 4.406491 2.037808 4.332107 34 H 6.047095 7.078096 5.631124 4.923248 7.014918 35 H 3.254022 4.328824 2.934382 2.673377 4.635886 36 H 6.818928 8.281311 6.848426 5.642898 8.062264 37 H 5.115325 7.003924 5.590704 4.024219 6.412171 38 H 7.483367 8.674251 7.183487 6.192060 8.150421 39 H 9.184185 10.716901 9.161129 7.738244 9.612830 6 7 8 9 10 6 O 0.000000 7 O 2.471592 0.000000 8 O 7.124358 7.025463 0.000000 9 O 5.686182 6.493712 2.633694 0.000000 10 O 6.279543 6.149287 3.188923 3.542987 0.000000 11 O 2.813660 4.519221 6.715417 4.861249 5.076828 12 O 2.657735 2.621487 8.417523 7.385795 6.675014 13 O 8.464610 8.895844 4.362833 4.277204 3.008793 14 O 12.247467 12.031303 7.491111 8.531875 6.095993 15 N 8.612265 8.395288 3.591220 4.782912 2.358721 16 N 10.252809 10.296059 5.649098 6.329681 4.193000 17 C 5.097961 5.857927 4.583108 3.276454 2.407171 18 C 7.354562 7.133040 2.384899 3.618488 1.414205 19 C 5.298495 5.647362 3.116987 2.413668 1.429717 20 C 7.267913 7.391425 1.414136 2.467381 2.394482 21 C 6.212717 6.779932 2.427728 1.427698 2.382976 22 C 9.001805 9.111396 4.404653 4.972192 2.975183 23 C 11.138892 10.905609 6.304036 7.398906 4.928902 24 C 9.532272 9.002824 4.407907 6.013707 3.336400 25 C 10.715672 10.202080 5.671062 7.178528 4.486280 26 H 3.776511 4.114007 8.216476 7.108714 5.874361 27 H 0.990266 3.304289 6.997682 5.280663 6.008165 28 H 3.281021 0.972177 7.679701 7.331160 6.625586 29 H 6.582090 6.714677 0.977161 1.971584 3.598347 30 H 6.353273 7.354010 3.161772 0.969463 4.300297 31 H 10.675779 10.906185 6.349784 6.719699 4.864688 32 H 4.740080 5.943401 4.939131 3.048327 3.351890 33 H 6.136768 6.867813 4.977537 3.855593 2.586692 34 H 7.548456 6.989703 2.338520 4.185006 2.063029 35 H 4.460912 4.675363 3.115972 2.436252 2.074694 36 H 8.264349 8.480690 2.077926 3.070370 3.242820 37 H 6.825158 7.609159 3.314320 2.089886 2.912345 38 H 9.355727 8.581411 4.214018 6.131282 3.465263 39 H 11.476552 10.775246 6.419435 8.118451 5.346432 11 12 13 14 15 11 O 0.000000 12 O 3.569044 0.000000 13 O 6.557626 9.050739 0.000000 14 O 10.460075 12.163227 4.569444 0.000000 15 N 7.276823 8.985422 2.306998 4.061377 0.000000 16 N 8.414162 10.450109 2.283943 2.286997 2.334269 17 C 3.082591 5.677846 3.518433 7.477035 4.302043 18 C 6.315605 7.957245 2.798634 5.530173 1.471256 19 C 4.012974 6.132273 3.316766 7.187534 3.461215 20 C 6.302938 8.364415 2.951781 6.416738 2.563569 21 C 4.965170 7.449257 2.930661 7.149599 3.453398 22 C 7.273883 9.392041 1.224176 3.590862 1.398842 23 C 9.460757 11.155247 3.619671 1.218386 2.846142 24 C 8.362189 9.682841 3.548932 3.576477 1.383315 25 C 9.365946 10.711598 4.070306 2.396054 2.408682 26 H 2.975851 2.005817 7.881888 10.814516 8.051742 27 H 1.956699 2.990045 7.923782 11.852315 8.315739 28 H 5.186163 2.650719 9.454209 12.316425 8.818066 29 H 6.297428 8.137603 4.765719 8.286462 4.368100 30 H 5.404293 8.167096 4.430389 8.766665 5.238398 31 H 8.637623 10.885445 2.470925 2.482276 3.240680 32 H 2.568274 5.692052 4.108179 8.340919 5.173850 33 H 3.906268 6.524975 2.796056 6.675270 3.953286 34 H 6.877906 8.093687 3.844473 5.919186 2.052683 35 H 3.738943 5.475196 4.386996 8.109086 4.243153 36 H 7.147853 9.398184 2.751041 6.017028 2.634410 37 H 5.182751 7.994013 2.321504 6.818266 3.577568 38 H 8.498956 9.493874 4.384991 4.508561 2.081913 39 H 10.249256 11.350288 5.151863 2.704877 3.389544 16 17 18 19 20 16 N 0.000000 17 C 5.365058 0.000000 18 C 3.695579 3.560696 0.000000 19 C 5.083813 1.517050 2.349860 0.000000 20 C 4.407576 3.717071 1.545455 2.417065 0.000000 21 C 4.941838 2.534246 2.436030 1.538768 1.548900 22 C 1.378474 4.193236 2.476373 3.760767 3.103674 23 C 1.414756 6.449590 4.314660 6.043478 5.243128 24 C 2.675234 5.485230 2.469433 4.623235 3.681850 25 C 2.385890 6.432732 3.733708 5.763939 4.855389 26 H 9.165296 4.632356 7.269231 5.454435 7.832888 27 H 9.800064 4.504565 7.122512 4.915508 6.977402 28 H 10.702383 6.474827 7.624508 6.289028 8.034390 29 H 6.327341 4.499136 3.094873 3.120734 1.922408 30 H 6.544916 3.870682 4.239674 3.210039 2.914950 31 H 1.014285 5.645162 4.494806 5.581028 5.032851 32 H 6.157007 1.094041 4.361718 2.154538 4.171166 33 H 4.574390 1.091022 3.588294 2.148625 3.864683 34 H 4.385848 4.375195 1.094009 3.049805 2.144359 35 H 6.075497 2.158346 2.931135 1.098564 2.912390 36 H 4.054555 4.443340 2.202516 3.336292 1.097184 37 H 4.542497 2.596889 2.969158 2.182754 2.179956 38 H 3.756983 5.810958 2.581186 4.775259 3.825467 39 H 3.376896 7.388202 4.594296 6.681399 5.752212 21 22 23 24 25 21 C 0.000000 22 C 3.575099 0.000000 23 C 6.018616 2.518310 0.000000 24 C 4.749091 2.417861 2.429796 0.000000 25 C 5.857577 2.846203 1.454945 1.349362 0.000000 26 H 6.854132 8.242030 9.903197 8.778981 9.652989 27 H 5.775642 8.560859 10.771274 9.328419 10.470156 28 H 7.508890 9.581627 11.219137 9.309886 10.463826 29 H 2.309051 5.023385 7.104150 5.300497 6.560236 30 H 1.963428 5.244678 7.685597 6.508523 7.594266 31 H 5.363160 2.028799 2.072484 3.689425 3.306254 32 H 2.731339 4.968147 7.332848 6.427827 7.385439 33 H 2.841561 3.537662 5.729995 5.149888 5.921048 34 H 3.243346 3.338479 4.711572 2.460252 3.809449 35 H 2.158139 4.751834 6.938094 5.265544 6.494542 36 H 2.215106 2.896539 4.916835 3.712025 4.697808 37 H 1.090392 3.264191 5.776531 4.952959 5.883015 38 H 5.002988 3.358856 3.432067 1.084499 2.131174 39 H 6.833300 3.927752 2.187213 2.125487 1.081611 26 27 28 29 30 26 H 0.000000 27 H 3.592324 0.000000 28 H 4.210819 4.097724 0.000000 29 H 8.057232 6.438530 7.454476 0.000000 30 H 7.846026 5.875290 8.217524 2.488118 0.000000 31 H 9.491547 10.144644 11.339022 6.943623 6.828889 32 H 4.780836 4.010355 6.659177 4.646287 3.492264 33 H 5.241410 5.502582 7.429853 5.027697 4.294835 34 H 7.597809 7.457042 7.411249 3.179808 4.874282 35 H 5.140216 4.223915 5.364718 2.947833 3.373697 36 H 8.776114 7.918622 9.130601 2.578686 3.199006 37 H 7.184883 6.260526 8.335967 3.238478 2.189403 38 H 8.780859 9.263589 8.839590 5.144626 6.718087 39 H 10.335382 11.291377 10.964097 7.348037 8.564279 31 32 33 34 35 31 H 0.000000 32 H 6.338312 0.000000 33 H 4.732990 1.793167 0.000000 34 H 5.284204 5.180716 4.538439 0.000000 35 H 6.631943 2.544751 3.056664 3.303570 0.000000 36 H 4.599222 4.837554 4.379781 2.810746 3.953562 37 H 4.774478 2.684379 2.537426 3.945271 3.027724 38 H 4.770671 6.757807 5.663026 2.097444 5.208773 39 H 4.219850 8.369879 6.914449 4.469784 7.332862 36 37 38 39 36 H 0.000000 37 H 2.391342 0.000000 38 H 4.030916 5.418984 0.000000 39 H 5.613581 6.923479 2.487688 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.700419 -1.091615 -0.795645 2 15 0 -4.672350 -0.106218 0.875377 3 8 0 -3.059611 -0.338733 0.633028 4 8 0 -1.125862 -1.233746 -0.793370 5 8 0 -3.158064 -2.595789 -0.562852 6 8 0 -5.054255 1.043722 -0.150761 7 8 0 -4.748469 0.660804 2.271765 8 8 0 1.643788 3.232318 0.899359 9 8 0 0.160470 3.017294 -1.266253 10 8 0 1.119448 0.110080 0.517346 11 8 0 -3.322387 -0.313504 -1.904402 12 8 0 -5.372262 -1.417413 0.800681 13 8 0 3.219615 0.050968 -1.636404 14 8 0 6.750230 -2.202566 0.190113 15 7 0 3.473814 0.152087 0.654316 16 7 0 4.967506 -1.057301 -0.670477 17 6 0 -0.280687 -0.226066 -1.411670 18 6 0 2.233150 0.922329 0.833407 19 6 0 0.231817 0.769979 -0.388599 20 6 0 2.114105 2.230449 0.019108 21 6 0 1.032867 1.909512 -1.042502 22 6 0 3.838724 -0.267141 -0.629369 23 6 0 5.775528 -1.502888 0.401943 24 6 0 4.192775 -0.258734 1.762414 25 6 0 5.295230 -1.033659 1.692680 26 1 0 -4.051985 -2.597350 -0.141613 27 1 0 -4.641736 0.834035 -1.026253 28 1 0 -5.032063 0.055770 2.977906 29 1 0 0.940855 3.702380 0.409695 30 1 0 0.488040 3.516810 -2.029824 31 1 0 5.245746 -1.362783 -1.596780 32 1 0 -0.843436 0.292485 -2.193555 33 1 0 0.556272 -0.773615 -1.847583 34 1 0 2.210670 1.192814 1.893213 35 1 0 -0.607837 1.205617 0.170011 36 1 0 3.072526 2.519116 -0.430237 37 1 0 1.502590 1.577620 -1.968873 38 1 0 3.803339 0.098884 2.709297 39 1 0 5.837132 -1.327962 2.581280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3783807 0.0840860 0.0793115 315 basis functions, 495 primitive gaussians, 315 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.2983660070 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -2034.17549906 A.U. after 12 cycles Convg = 0.8961D-08 -V/T = 2.0089 S**2 = 0.0000 NROrb= 315 NOA= 104 NOB= 104 NVA= 211 NVB= 211 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 429.9871 Anisotropy = 184.9268 XX= 427.7418 YX= -22.8302 ZX= 65.0082 XY= -24.7147 YY= 423.9212 ZY= -92.2512 XZ= 62.0969 YZ= -87.0226 ZZ= 438.2983 Eigenvalues: 332.3591 404.3305 553.2716 2 P Isotropic = 430.5232 Anisotropy = 181.0954 XX= 384.7557 YX= 76.4913 ZX= 16.2423 XY= 76.3733 YY= 515.1403 ZY= 8.1857 XZ= 15.3691 YZ= 2.7758 ZZ= 391.6736 Eigenvalues: 346.2432 394.0729 551.2535 3 O Isotropic = 176.0344 Anisotropy = 57.8706 XX= 193.7086 YX= -8.6736 ZX= -21.3702 XY= -3.2880 YY= 152.0850 ZY= 15.8847 XZ= -21.8497 YZ= 20.9949 ZZ= 182.3096 Eigenvalues: 142.9924 170.4960 214.6148 4 O Isotropic = 266.0900 Anisotropy = 85.2361 XX= 314.4841 YX= -4.4999 ZX= 12.3947 XY= -36.3565 YY= 235.6150 ZY= 33.6657 XZ= 32.7996 YZ= 29.5688 ZZ= 248.1709 Eigenvalues: 201.5980 273.7580 322.9141 5 O Isotropic = 250.2709 Anisotropy = 86.2890 XX= 217.3275 YX= 16.0703 ZX= 2.3130 XY= 25.8111 YY= 302.4688 ZY= -8.4869 XZ= -9.1592 YZ= -2.0730 ZZ= 231.0163 Eigenvalues: 212.2080 230.8076 307.7969 6 O Isotropic = 250.6654 Anisotropy = 82.4649 XX= 241.9656 YX= -19.8205 ZX= 7.9050 XY= -12.4645 YY= 267.3409 ZY= -49.8040 XZ= 15.6981 YZ= -35.3980 ZZ= 242.6897 Eigenvalues: 210.6644 235.6897 305.6420 7 O Isotropic = 261.4407 Anisotropy = 98.6439 XX= 233.7406 YX= 4.9592 ZX= 6.9830 XY= -1.1540 YY= 256.9255 ZY= 62.4475 XZ= 2.0001 YZ= 34.1409 ZZ= 293.6560 Eigenvalues: 223.5257 233.5931 327.2033 8 O Isotropic = 318.9138 Anisotropy = 66.6866 XX= 300.9996 YX= -19.2229 ZX= 2.7874 XY= -8.9226 YY= 312.3885 ZY= -31.0864 XZ= 28.1505 YZ= -17.5611 ZZ= 343.3533 Eigenvalues: 291.4887 301.8812 363.3716 9 O Isotropic = 327.4614 Anisotropy = 78.3470 XX= 302.2367 YX= 29.0311 ZX= -36.2656 XY= -8.5450 YY= 341.4200 ZY= -26.3684 XZ= -18.2716 YZ= -34.4766 ZZ= 338.7277 Eigenvalues: 286.9593 315.7322 379.6928 10 O Isotropic = 268.3866 Anisotropy = 80.5951 XX= 283.3690 YX= 16.5881 ZX= 33.7859 XY= 23.8882 YY= 310.7210 ZY= -36.4876 XZ= 19.1841 YZ= -8.6934 ZZ= 211.0699 Eigenvalues: 195.6182 287.4250 322.1167 11 O Isotropic = 205.1415 Anisotropy = 72.1638 XX= 181.0746 YX= -12.8590 ZX= 8.6454 XY= -9.2643 YY= 184.2938 ZY= -4.5803 XZ= 15.5626 YZ= -9.4120 ZZ= 250.0561 Eigenvalues: 171.2116 190.9623 253.2507 12 O Isotropic = 195.6972 Anisotropy = 78.4292 XX= 200.7321 YX= 40.5268 ZX= -7.2211 XY= 39.1548 YY= 213.2538 ZY= 3.1882 XZ= -14.1737 YZ= -3.3014 ZZ= 173.1055 Eigenvalues: 160.9909 178.1172 247.9833 13 O Isotropic = 41.1946 Anisotropy = 420.8976 XX= 34.2825 YX= 187.4438 ZX= -91.9978 XY= 179.2444 YY= 196.0439 ZY= -9.7287 XZ= -56.6344 YZ= -15.7373 ZZ= -106.7427 Eigenvalues: -155.7108 -42.4985 321.7930 14 O Isotropic = -71.0200 Anisotropy = 612.3191 XX= -156.3261 YX= 343.5635 ZX= 4.6560 XY= 336.8257 YY= 96.9713 ZY= -55.9610 XZ= -26.6533 YZ= -34.8006 ZZ= -153.7052 Eigenvalues: -393.8785 -156.3742 337.1927 15 N Isotropic = 135.4241 Anisotropy = 105.4108 XX= 125.5843 YX= 56.6639 ZX= -0.8228 XY= 58.7468 YY= 164.0787 ZY= 2.5591 XZ= -25.5708 YZ= 12.1011 ZZ= 116.6093 Eigenvalues: 78.1527 122.4217 205.6980 16 N Isotropic = 127.6077 Anisotropy = 53.6804 XX= 145.4780 YX= 16.9128 ZX= 31.4908 XY= 14.5521 YY= 149.2150 ZY= -29.9101 XZ= 24.9970 YZ= -26.3918 ZZ= 88.1300 Eigenvalues: 64.4424 154.9859 163.3946 17 C Isotropic = 141.1903 Anisotropy = 59.5628 XX= 140.3533 YX= 30.8586 ZX= -10.1980 XY= 36.7441 YY= 147.7790 ZY= -4.9201 XZ= -15.3578 YZ= -2.3909 ZZ= 135.4386 Eigenvalues: 108.1002 134.5719 180.8989 18 C Isotropic = 111.6826 Anisotropy = 21.6269 XX= 117.4404 YX= 8.9262 ZX= 8.5438 XY= 5.0321 YY= 120.1781 ZY= -3.7810 XZ= 4.4177 YZ= -1.3360 ZZ= 97.4293 Eigenvalues: 94.6967 114.2506 126.1005 19 C Isotropic = 128.5036 Anisotropy = 48.8509 XX= 134.7812 YX= 6.9084 ZX= 22.6122 XY= -11.1676 YY= 128.1704 ZY= -29.3857 XZ= 16.3412 YZ= -23.6076 ZZ= 122.5592 Eigenvalues: 94.1118 130.3281 161.0709 20 C Isotropic = 138.3206 Anisotropy = 24.1671 XX= 128.3941 YX= -4.6517 ZX= -1.7884 XY= 0.5701 YY= 153.8920 ZY= 5.2874 XZ= 2.5259 YZ= 0.5209 ZZ= 132.6758 Eigenvalues: 128.1469 132.3830 154.4320 21 C Isotropic = 138.3956 Anisotropy = 44.0958 XX= 142.4571 YX= -7.3361 ZX= 18.2299 XY= -7.1933 YY= 157.2334 ZY= -10.2287 XZ= 20.5376 YZ= -14.2969 ZZ= 115.4965 Eigenvalues: 104.2395 143.1546 167.7928 22 C Isotropic = 73.5360 Anisotropy = 70.7784 XX= 67.1186 YX= 41.9551 ZX= 34.5841 XY= 40.0374 YY= 88.4144 ZY= -31.8001 XZ= 41.4308 YZ= -36.7946 ZZ= 65.0749 Eigenvalues: -2.9603 102.8466 120.7215 23 C Isotropic = 65.5983 Anisotropy = 86.3360 XX= 94.3976 YX= 15.3094 ZX= -44.8800 XY= 16.8783 YY= 113.0241 ZY= 16.3263 XZ= -30.8089 YZ= 6.5922 ZZ= -10.6269 Eigenvalues: -24.6811 98.3203 123.1556 24 C Isotropic = 78.1238 Anisotropy = 111.3261 XX= 113.7626 YX= 27.7236 ZX= 7.1670 XY= 29.1995 YY= 130.2941 ZY= -16.6469 XZ= -2.3894 YZ= -12.9451 ZZ= -9.6853 Eigenvalues: -11.4699 93.5001 152.3412 25 C Isotropic = 113.1822 Anisotropy = 93.6077 XX= 129.7974 YX= 29.7384 ZX= -26.2427 XY= 30.0782 YY= 155.1724 ZY= 7.9737 XZ= -22.5238 YZ= 4.3792 ZZ= 54.5768 Eigenvalues: 45.3284 118.6309 175.5873 26 H Isotropic = 25.8734 Anisotropy = 19.1656 XX= 33.5621 YX= 2.1580 ZX= -9.6307 XY= 2.3595 YY= 24.6922 ZY= 0.6427 XZ= -9.6490 YZ= 0.6384 ZZ= 19.3658 Eigenvalues: 14.2476 24.7221 38.6504 27 H Isotropic = 25.5509 Anisotropy = 18.4320 XX= 22.7942 YX= -5.6544 ZX= -7.1556 XY= -5.6378 YY= 19.9303 ZY= 0.1446 XZ= -7.0788 YZ= 0.3739 ZZ= 33.9282 Eigenvalues: 14.5040 24.3098 37.8389 28 H Isotropic = 28.5309 Anisotropy = 18.5840 XX= 23.3024 YX= 1.5391 ZX= -5.3832 XY= 1.7439 YY= 24.5592 ZY= -4.8728 XZ= -4.9390 YZ= -4.5930 ZZ= 37.7312 Eigenvalues: 21.6373 23.0352 40.9202 29 H Isotropic = 29.3765 Anisotropy = 17.6281 XX= 29.2235 YX= -7.2574 ZX= 8.5096 XY= -8.8579 YY= 31.1470 ZY= 1.5635 XZ= 8.8757 YZ= -1.0748 ZZ= 27.7591 Eigenvalues: 17.1878 29.8132 41.1286 30 H Isotropic = 31.9399 Anisotropy = 22.9373 XX= 25.3395 YX= 1.7215 ZX= -3.8975 XY= 0.2669 YY= 33.8592 ZY= -11.4739 XZ= -1.8210 YZ= -11.6270 ZZ= 36.6210 Eigenvalues: 22.9585 25.6298 47.2315 31 H Isotropic = 25.8800 Anisotropy = 8.3616 XX= 24.8544 YX= -2.1498 ZX= -1.7203 XY= -2.3224 YY= 23.1529 ZY= 2.2116 XZ= -2.3209 YZ= 2.4444 ZZ= 29.6327 Eigenvalues: 21.5170 24.6686 31.4544 32 H Isotropic = 27.3755 Anisotropy = 6.4276 XX= 28.9631 YX= 4.7889 ZX= 0.8783 XY= 3.2419 YY= 25.5653 ZY= -3.0208 XZ= 1.7046 YZ= -2.0995 ZZ= 27.5982 Eigenvalues: 21.5590 28.9069 31.6606 33 H Isotropic = 27.2380 Anisotropy = 8.1859 XX= 31.0676 YX= 0.1504 ZX= -2.8437 XY= 2.7430 YY= 25.6022 ZY= 2.3832 XZ= -4.2107 YZ= 3.4701 ZZ= 25.0442 Eigenvalues: 21.0684 27.9503 32.6953 34 H Isotropic = 26.9967 Anisotropy = 6.6642 XX= 26.2498 YX= -1.2970 ZX= 2.5877 XY= -1.7316 YY= 24.6264 ZY= 1.7322 XZ= 2.4535 YZ= 1.3466 ZZ= 30.1138 Eigenvalues: 22.7360 26.8145 31.4395 35 H Isotropic = 27.5559 Anisotropy = 8.6223 XX= 33.1369 YX= 0.9914 ZX= -1.1714 XY= 0.7523 YY= 25.8649 ZY= 1.5260 XZ= -0.5786 YZ= -0.0543 ZZ= 23.6660 Eigenvalues: 23.3198 26.0439 33.3041 36 H Isotropic = 28.1652 Anisotropy = 7.1385 XX= 31.2986 YX= 1.6517 ZX= -3.2367 XY= -0.7057 YY= 28.4878 ZY= -0.1795 XZ= -3.8915 YZ= -0.3709 ZZ= 24.7093 Eigenvalues: 23.1496 28.4219 32.9242 37 H Isotropic = 27.2990 Anisotropy = 5.2004 XX= 26.8958 YX= -2.6998 ZX= -3.1829 XY= -2.5272 YY= 26.4092 ZY= 0.9526 XZ= -1.1665 YZ= -0.7482 ZZ= 28.5919 Eigenvalues: 23.5987 27.5323 30.7659 38 H Isotropic = 24.8115 Anisotropy = 6.4983 XX= 25.5789 YX= -2.5647 ZX= 2.0619 XY= -2.5162 YY= 22.8995 ZY= -0.8703 XZ= 2.6790 YZ= -1.0967 ZZ= 25.9563 Eigenvalues: 21.3256 23.9653 29.1437 39 H Isotropic = 26.2849 Anisotropy = 4.2200 XX= 26.9042 YX= -2.0309 ZX= 1.0251 XY= -1.9109 YY= 24.8260 ZY= -0.2770 XZ= 1.6318 YZ= -0.7571 ZZ= 27.1246 Eigenvalues: 23.6177 26.1388 29.0982 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.95586 -76.95525 -19.18072 -19.18011 -19.17930 Alpha occ. eigenvalues -- -19.16035 -19.16012 -19.15978 -19.15041 -19.12053 Alpha occ. eigenvalues -- -19.11701 -19.10411 -19.10359 -19.10265 -14.41330 Alpha occ. eigenvalues -- -14.38689 -10.34767 -10.30495 -10.29725 -10.26878 Alpha occ. eigenvalues -- -10.26138 -10.25887 -10.25477 -10.25106 -10.20387 Alpha occ. eigenvalues -- -6.74803 -6.74756 -4.88147 -4.88087 -4.88017 Alpha occ. eigenvalues -- -4.87978 -4.87916 -4.87876 -1.16474 -1.14018 Alpha occ. eigenvalues -- -1.13279 -1.11803 -1.09814 -1.09547 -1.09055 Alpha occ. eigenvalues -- -1.08078 -1.06666 -1.05648 -1.03025 -1.02132 Alpha occ. eigenvalues -- -1.00983 -0.97225 -0.84835 -0.83214 -0.80424 Alpha occ. eigenvalues -- -0.75337 -0.72740 -0.69597 -0.68314 -0.65580 Alpha occ. eigenvalues -- -0.65157 -0.62605 -0.61283 -0.59188 -0.58976 Alpha occ. eigenvalues -- -0.56991 -0.55837 -0.55071 -0.54919 -0.53700 Alpha occ. eigenvalues -- -0.52213 -0.51827 -0.51225 -0.50784 -0.48836 Alpha occ. eigenvalues -- -0.48521 -0.47839 -0.47273 -0.46725 -0.46555 Alpha occ. eigenvalues -- -0.46138 -0.44802 -0.43975 -0.43029 -0.42624 Alpha occ. eigenvalues -- -0.41980 -0.41419 -0.40680 -0.39879 -0.38899 Alpha occ. eigenvalues -- -0.38588 -0.37790 -0.37496 -0.36772 -0.36328 Alpha occ. eigenvalues -- -0.36052 -0.35522 -0.34961 -0.32833 -0.32580 Alpha occ. eigenvalues -- -0.32184 -0.31898 -0.31325 -0.31129 -0.30018 Alpha occ. eigenvalues -- -0.29069 -0.28254 -0.27599 -0.26090 Alpha virt. eigenvalues -- -0.03590 0.00902 0.04124 0.05675 0.08015 Alpha virt. eigenvalues -- 0.09142 0.09486 0.09794 0.10783 0.11894 Alpha virt. eigenvalues -- 0.12333 0.13014 0.13677 0.14055 0.14315 Alpha virt. eigenvalues -- 0.14813 0.15679 0.16154 0.16667 0.17304 Alpha virt. eigenvalues -- 0.17925 0.18196 0.19146 0.19845 0.20973 Alpha virt. eigenvalues -- 0.21838 0.22517 0.23073 0.23522 0.23783 Alpha virt. eigenvalues -- 0.24987 0.25610 0.26445 0.28926 0.29529 Alpha virt. eigenvalues -- 0.30550 0.31511 0.34636 0.35189 0.37399 Alpha virt. eigenvalues -- 0.42661 0.43257 0.44506 0.45091 0.47351 Alpha virt. eigenvalues -- 0.48207 0.50599 0.52512 0.53673 0.55712 Alpha virt. eigenvalues -- 0.56410 0.62171 0.63692 0.64595 0.65618 Alpha virt. eigenvalues -- 0.66553 0.66995 0.69363 0.69814 0.70423 Alpha virt. eigenvalues -- 0.72207 0.72511 0.74125 0.75084 0.76287 Alpha virt. eigenvalues -- 0.77591 0.77728 0.78646 0.80028 0.80867 Alpha virt. eigenvalues -- 0.82402 0.83179 0.85408 0.86692 0.87834 Alpha virt. eigenvalues -- 0.89056 0.90562 0.91768 0.92445 0.93272 Alpha virt. eigenvalues -- 0.94477 0.96866 0.97778 0.98517 1.00205 Alpha virt. eigenvalues -- 1.01801 1.02416 1.03019 1.04127 1.04647 Alpha virt. eigenvalues -- 1.05948 1.06708 1.07983 1.09556 1.09725 Alpha virt. eigenvalues -- 1.10977 1.11471 1.11820 1.14085 1.15607 Alpha virt. eigenvalues -- 1.18339 1.22024 1.22576 1.26449 1.32317 Alpha virt. eigenvalues -- 1.37842 1.42874 1.43743 1.44984 1.46011 Alpha virt. eigenvalues -- 1.47794 1.48224 1.49225 1.51707 1.51968 Alpha virt. eigenvalues -- 1.52375 1.55153 1.56257 1.56674 1.57445 Alpha virt. eigenvalues -- 1.58357 1.58737 1.59461 1.60340 1.61635 Alpha virt. eigenvalues -- 1.61978 1.62263 1.63750 1.64662 1.64698 Alpha virt. eigenvalues -- 1.66732 1.67209 1.69029 1.70052 1.70963 Alpha virt. eigenvalues -- 1.71714 1.71931 1.73484 1.74113 1.75859 Alpha virt. eigenvalues -- 1.77800 1.78742 1.82278 1.83956 1.86233 Alpha virt. eigenvalues -- 1.90078 1.92764 1.94361 1.98249 1.99651 Alpha virt. eigenvalues -- 2.01229 2.02623 2.05303 2.06076 2.07088 Alpha virt. eigenvalues -- 2.07280 2.09159 2.09801 2.10892 2.13277 Alpha virt. eigenvalues -- 2.15224 2.17527 2.17875 2.20404 2.20656 Alpha virt. eigenvalues -- 2.23755 2.26155 2.26984 2.27645 2.30188 Alpha virt. eigenvalues -- 2.32023 2.36889 2.39686 2.42153 2.43300 Alpha virt. eigenvalues -- 2.44666 2.46916 2.49695 2.52954 2.59632 Alpha virt. eigenvalues -- 2.61394 2.62527 2.62967 2.64328 2.66069 Alpha virt. eigenvalues -- 2.70157 2.70800 2.73463 2.75802 2.76561 Alpha virt. eigenvalues -- 2.76907 2.79187 2.80423 2.81275 2.81556 Alpha virt. eigenvalues -- 2.86191 2.88006 2.89056 3.03706 3.04977 Alpha virt. eigenvalues -- 3.07882 3.17277 3.19590 3.25437 3.28343 Alpha virt. eigenvalues -- 3.33845 3.39176 3.41688 3.46218 3.50372 Alpha virt. eigenvalues -- 3.60353 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.246160 2 P 1.189696 3 O -0.622480 4 O -0.535611 5 O -0.496295 6 O -0.500038 7 O -0.474611 8 O -0.486254 9 O -0.466218 10 O -0.511844 11 O -0.539337 12 O -0.533129 13 O -0.531241 14 O -0.498743 15 N -0.837752 16 N -0.762161 17 C -0.043752 18 C 0.340213 19 C 0.065752 20 C 0.037370 21 C -0.010690 22 C 1.001018 23 C 0.679519 24 C 0.239693 25 C -0.280850 26 H 0.306709 27 H 0.308182 28 H 0.309405 29 H 0.262466 30 H 0.275864 31 H 0.291274 32 H 0.181202 33 H 0.215462 34 H 0.205421 35 H 0.208706 36 H 0.168937 37 H 0.205499 38 H 0.207576 39 H 0.184883 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.246160 2 P 1.189696 3 O -0.622480 4 O -0.535611 5 O -0.189586 6 O -0.191856 7 O -0.165206 8 O -0.223788 9 O -0.190354 10 O -0.511844 11 O -0.539337 12 O -0.533129 13 O -0.531241 14 O -0.498743 15 N -0.837752 16 N -0.470887 17 C 0.352912 18 C 0.545634 19 C 0.274458 20 C 0.206306 21 C 0.194808 22 C 1.001018 23 C 0.679519 24 C 0.447270 25 C -0.095967 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 13003.3793 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7049 Y= 3.7041 Z= 0.7933 Tot= 3.8532 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H14N2O12P2\MILO\23-Dec-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\UDP_3317\\0,1\P,0 ,-0.7078559733,-0.9345429681,2.7825354338\P,0,-2.8029374058,0.55777257 86,3.8001119975\O,0,-1.6262369091,0.435474793,2.6537518888\O,0,0.35625 69719,-0.8191490901,1.6190141268\O,0,0.1920966939,-0.6744320035,4.0665 139228\O,0,-3.8714423698,-0.536581145,3.3736613147\O,0,-3.5591260856,1 .914379009,3.4370492889\O,0,-1.6367026836,0.8813918396,-3.2408511407\O ,0,-2.2048788138,-1.3702940839,-1.9985031409\O,0,0.551497087,0.5878406 324,-0.9397987468\O,0,-1.620401575,-2.1129939551,2.7699896927\O,0,-2.1 801262065,0.4872005547,5.1498577211\O,0,2.0242634407,-1.4134564438,-2. 6364436509\O,0,5.8129166046,0.7373066659,-4.0149007769\N,0,1.930949929 1,0.8835040498,-2.8301048864\N,0,3.8895551734,-0.2874890372,-3.3214826 825\C,0,0.1124741739,-1.4175309787,0.3172682435\C,0,0.5570517218,0.946 9516617,-2.3076375618\C,0,-0.4425551201,-0.4019109975,-0.6634971015\C, 0,-0.4935256462,0.0754927883,-3.0323980476\C,0,-0.8150274376,-1.043996 6803,-2.0113832905\C,0,2.5775059604,-0.3547393686,-2.904116905\C,0,4.6 533452848,0.8543355853,-3.659706007\C,0,2.6107396629,2.0534432873,-3.1 176630463\C,0,3.896874592,2.0897578918,-3.5242530041\H,0,-0.3775168653 ,-0.3154870212,4.7898654896\H,0,-3.3920754501,-1.3729110736,3.14697637 74\H,0,-3.3018398617,2.622805865,4.0511033839\H,0,-2.3988131644,0.3267 207048,-2.983223446\H,0,-2.3476903936,-2.1288098569,-2.5851188004\H,0, 4.3674808838,-1.1798651198,-3.3849322835\H,0,-0.5821304227,-2.25585164 75,0.425290508\H,0,1.0844105395,-1.773348151,-0.0277877842\H,0,0.25173 59096,1.9912598511,-2.4219070691\H,0,-1.3362554857,0.0804477776,-0.244 603171\H,0,-0.1106858626,-0.3183845155,-3.9821908345\H,0,-0.2004292289 ,-1.9223242089,-2.2107962\H,0,2.0227546609,2.9566866371,-2.9969863408\ H,0,4.39319132,3.024198192,-3.7486919898\\Version=IA64L-G03RevC.02\Sta te=1-A\HF=-2034.1754991\RMSD=8.961e-09\Dipole=-1.0113845,0.2726346,-1. 0958467\PG=C01 [X(C9H14N2O12P2)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 2 minutes 4.8 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 20:22:19 2006.