Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19247.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19248. 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 21-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------------ inosine_5_monophosphate_151738 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.4123 -2.5217 -0.2239 C -3.1707 1.7528 0.4426 C 2.4911 -0.1322 -0.2815 C -3.8284 -0.2572 0.1737 C -2.4329 -0.2325 0.0805 C -4.4551 -1.4923 0.0414 C 1.5489 1.0765 -0.0814 C 1.454 1.5117 1.4042 C -0.0599 1.5822 1.6848 C -0.6959 1.5656 0.2791 N -1.7678 -1.3776 -0.1417 N -3.7067 -2.5602 -0.1364 N -4.2754 0.9856 0.3918 N -2.0343 1.0428 0.2589 O 2.1572 2.7353 1.6109 O -0.4238 2.7154 2.4707 O 3.2859 -1.8025 -3.4665 O 2.9604 -2.8641 -1.3967 O -5.6705 -1.6033 0.0932 O 4.8033 -1.4581 -1.7334 O 0.2128 0.7621 -0.4853 O 2.6199 -0.5228 -1.5574 P 3.4084 -1.652 -2.0397 H -1.9067 -3.364 -0.3539 H -3.2088 2.7607 0.6065 H 3.4704 0.1483 0.1213 H 2.0923 -0.9535 0.3243 H 1.8937 1.9054 -0.7103 H 1.9036 0.7875 2.0917 H -0.3656 0.6853 2.2343 H -0.6922 2.5774 -0.145 H -0.838 -1.3646 -0.2437 H 3.0835 2.5327 1.357 H -1.3934 2.6535 2.5928 H 2.5137 -2.0222 -3.8257 H 3.4392 -3.6002 -1.4374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.3157 estimate D2E/DX2 ! ! R2 R(1,12) 1.2979 estimate D2E/DX2 ! ! R3 R(1,24) 0.991 estimate D2E/DX2 ! ! R4 R(2,13) 1.3459 estimate D2E/DX2 ! ! R5 R(2,14) 1.3525 estimate D2E/DX2 ! ! R6 R(2,25) 1.0218 estimate D2E/DX2 ! ! R7 R(3,7) 1.5456 estimate D2E/DX2 ! ! R8 R(3,22) 1.3406 estimate D2E/DX2 ! ! R9 R(3,26) 1.0954 estimate D2E/DX2 ! ! R10 R(3,27) 1.0957 estimate D2E/DX2 ! ! R11 R(4,5) 1.3988 estimate D2E/DX2 ! ! R12 R(4,6) 1.3913 estimate D2E/DX2 ! ! R13 R(4,13) 1.3386 estimate D2E/DX2 ! ! R14 R(5,11) 1.3428 estimate D2E/DX2 ! ! R15 R(5,14) 1.348 estimate D2E/DX2 ! ! R16 R(6,12) 1.3161 estimate D2E/DX2 ! ! R17 R(6,19) 1.2216 estimate D2E/DX2 ! ! R18 R(7,8) 1.5509 estimate D2E/DX2 ! ! R19 R(7,21) 1.4308 estimate D2E/DX2 ! ! R20 R(7,28) 1.0961 estimate D2E/DX2 ! ! R21 R(8,9) 1.5413 estimate D2E/DX2 ! ! R22 R(8,15) 1.4263 estimate D2E/DX2 ! ! R23 R(8,29) 1.0951 estimate D2E/DX2 ! ! R24 R(9,10) 1.543 estimate D2E/DX2 ! ! R25 R(9,16) 1.4263 estimate D2E/DX2 ! ! R26 R(9,30) 1.0954 estimate D2E/DX2 ! ! R27 R(10,14) 1.437 estimate D2E/DX2 ! ! R28 R(10,21) 1.4338 estimate D2E/DX2 ! ! R29 R(10,31) 1.0971 estimate D2E/DX2 ! ! R30 R(11,32) 0.9355 estimate D2E/DX2 ! ! R31 R(15,33) 0.9816 estimate D2E/DX2 ! ! R32 R(16,34) 0.9792 estimate D2E/DX2 ! ! R33 R(17,23) 1.4399 estimate D2E/DX2 ! ! R34 R(17,35) 0.8795 estimate D2E/DX2 ! ! R35 R(18,23) 1.4434 estimate D2E/DX2 ! ! R36 R(18,36) 0.8791 estimate D2E/DX2 ! ! R37 R(20,23) 1.4412 estimate D2E/DX2 ! ! R38 R(22,23) 1.4593 estimate D2E/DX2 ! ! A1 A(11,1,12) 120.6705 estimate D2E/DX2 ! ! A2 A(11,1,24) 119.8273 estimate D2E/DX2 ! ! A3 A(12,1,24) 119.5023 estimate D2E/DX2 ! ! A4 A(13,2,14) 112.6606 estimate D2E/DX2 ! ! A5 A(13,2,25) 122.526 estimate D2E/DX2 ! ! A6 A(14,2,25) 124.8131 estimate D2E/DX2 ! ! A7 A(7,3,22) 114.1837 estimate D2E/DX2 ! ! A8 A(7,3,26) 107.2854 estimate D2E/DX2 ! ! A9 A(7,3,27) 107.0217 estimate D2E/DX2 ! ! A10 A(22,3,26) 109.7973 estimate D2E/DX2 ! ! A11 A(22,3,27) 110.0469 estimate D2E/DX2 ! ! A12 A(26,3,27) 108.3015 estimate D2E/DX2 ! ! A13 A(5,4,6) 117.3038 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.1226 estimate D2E/DX2 ! ! A15 A(6,4,13) 133.5714 estimate D2E/DX2 ! ! A16 A(4,5,11) 119.3481 estimate D2E/DX2 ! ! A17 A(4,5,14) 107.6308 estimate D2E/DX2 ! ! A18 A(11,5,14) 133.0191 estimate D2E/DX2 ! ! A19 A(4,6,12) 118.4907 estimate D2E/DX2 ! ! A20 A(4,6,19) 121.655 estimate D2E/DX2 ! ! A21 A(12,6,19) 119.8533 estimate D2E/DX2 ! ! A22 A(3,7,8) 112.3809 estimate D2E/DX2 ! ! A23 A(3,7,21) 111.1544 estimate D2E/DX2 ! ! A24 A(3,7,28) 108.9867 estimate D2E/DX2 ! ! A25 A(8,7,21) 105.9573 estimate D2E/DX2 ! ! A26 A(8,7,28) 110.8934 estimate D2E/DX2 ! ! A27 A(21,7,28) 107.3346 estimate D2E/DX2 ! ! A28 A(7,8,9) 104.319 estimate D2E/DX2 ! ! A29 A(7,8,15) 110.4486 estimate D2E/DX2 ! ! A30 A(7,8,29) 112.9954 estimate D2E/DX2 ! ! A31 A(9,8,15) 114.748 estimate D2E/DX2 ! ! A32 A(9,8,29) 108.6152 estimate D2E/DX2 ! ! A33 A(15,8,29) 105.898 estimate D2E/DX2 ! ! A34 A(8,9,10) 103.7989 estimate D2E/DX2 ! ! A35 A(8,9,16) 112.7845 estimate D2E/DX2 ! ! A36 A(8,9,30) 109.1474 estimate D2E/DX2 ! ! A37 A(10,9,16) 113.915 estimate D2E/DX2 ! ! A38 A(10,9,30) 109.462 estimate D2E/DX2 ! ! A39 A(16,9,30) 107.6341 estimate D2E/DX2 ! ! A40 A(9,10,14) 113.6171 estimate D2E/DX2 ! ! A41 A(9,10,21) 103.3265 estimate D2E/DX2 ! ! A42 A(9,10,31) 109.9295 estimate D2E/DX2 ! ! A43 A(14,10,21) 112.2664 estimate D2E/DX2 ! ! A44 A(14,10,31) 109.4649 estimate D2E/DX2 ! ! A45 A(21,10,31) 107.9757 estimate D2E/DX2 ! ! A46 A(1,11,5) 120.6152 estimate D2E/DX2 ! ! A47 A(1,11,32) 119.4821 estimate D2E/DX2 ! ! A48 A(5,11,32) 119.9019 estimate D2E/DX2 ! ! A49 A(1,12,6) 123.5142 estimate D2E/DX2 ! ! A50 A(2,13,4) 105.1462 estimate D2E/DX2 ! ! A51 A(2,14,5) 105.4363 estimate D2E/DX2 ! ! A52 A(2,14,10) 126.1333 estimate D2E/DX2 ! ! A53 A(5,14,10) 128.4221 estimate D2E/DX2 ! ! A54 A(8,15,33) 104.5185 estimate D2E/DX2 ! ! A55 A(9,16,34) 105.731 estimate D2E/DX2 ! ! A56 A(23,17,35) 120.3625 estimate D2E/DX2 ! ! A57 A(23,18,36) 120.8981 estimate D2E/DX2 ! ! A58 A(7,21,10) 108.5541 estimate D2E/DX2 ! ! A59 A(3,22,23) 126.2959 estimate D2E/DX2 ! ! A60 A(17,23,18) 109.1015 estimate D2E/DX2 ! ! A61 A(17,23,20) 107.8777 estimate D2E/DX2 ! ! A62 A(17,23,22) 111.2479 estimate D2E/DX2 ! ! A63 A(18,23,20) 108.5848 estimate D2E/DX2 ! ! A64 A(18,23,22) 109.565 estimate D2E/DX2 ! ! A65 A(20,23,22) 110.403 estimate D2E/DX2 ! ! D1 D(12,1,11,5) 2.3111 estimate D2E/DX2 ! ! D2 D(12,1,11,32) -177.3829 estimate D2E/DX2 ! ! D3 D(24,1,11,5) -177.687 estimate D2E/DX2 ! ! D4 D(24,1,11,32) 2.619 estimate D2E/DX2 ! ! D5 D(11,1,12,6) -0.2758 estimate D2E/DX2 ! ! D6 D(24,1,12,6) 179.7223 estimate D2E/DX2 ! ! D7 D(14,2,13,4) 0.2538 estimate D2E/DX2 ! ! D8 D(25,2,13,4) -179.5589 estimate D2E/DX2 ! ! D9 D(13,2,14,5) 0.127 estimate D2E/DX2 ! ! D10 D(13,2,14,10) -178.8969 estimate D2E/DX2 ! ! D11 D(25,2,14,5) 179.9347 estimate D2E/DX2 ! ! D12 D(25,2,14,10) 0.9108 estimate D2E/DX2 ! ! D13 D(22,3,7,8) -178.783 estimate D2E/DX2 ! ! D14 D(22,3,7,21) 62.6529 estimate D2E/DX2 ! ! D15 D(22,3,7,28) -55.4465 estimate D2E/DX2 ! ! D16 D(26,3,7,8) -56.8731 estimate D2E/DX2 ! ! D17 D(26,3,7,21) -175.4372 estimate D2E/DX2 ! ! D18 D(26,3,7,28) 66.4634 estimate D2E/DX2 ! ! D19 D(27,3,7,8) 59.1801 estimate D2E/DX2 ! ! D20 D(27,3,7,21) -59.384 estimate D2E/DX2 ! ! D21 D(27,3,7,28) -177.4834 estimate D2E/DX2 ! ! D22 D(7,3,22,23) -178.1549 estimate D2E/DX2 ! ! D23 D(26,3,22,23) 61.3256 estimate D2E/DX2 ! ! D24 D(27,3,22,23) -57.793 estimate D2E/DX2 ! ! D25 D(6,4,5,11) 0.6372 estimate D2E/DX2 ! ! D26 D(6,4,5,14) -178.9175 estimate D2E/DX2 ! ! D27 D(13,4,5,11) -179.8233 estimate D2E/DX2 ! ! D28 D(13,4,5,14) 0.622 estimate D2E/DX2 ! ! D29 D(5,4,6,12) 1.2727 estimate D2E/DX2 ! ! D30 D(5,4,6,19) -179.0944 estimate D2E/DX2 ! ! D31 D(13,4,6,12) -178.1268 estimate D2E/DX2 ! ! D32 D(13,4,6,19) 1.5062 estimate D2E/DX2 ! ! D33 D(5,4,13,2) -0.5242 estimate D2E/DX2 ! ! D34 D(6,4,13,2) 178.9109 estimate D2E/DX2 ! ! D35 D(4,5,11,1) -2.4367 estimate D2E/DX2 ! ! D36 D(4,5,11,32) 177.256 estimate D2E/DX2 ! ! D37 D(14,5,11,1) 176.9828 estimate D2E/DX2 ! ! D38 D(14,5,11,32) -3.3245 estimate D2E/DX2 ! ! D39 D(4,5,14,2) -0.4425 estimate D2E/DX2 ! ! D40 D(4,5,14,10) 178.5513 estimate D2E/DX2 ! ! D41 D(11,5,14,2) -179.9116 estimate D2E/DX2 ! ! D42 D(11,5,14,10) -0.9178 estimate D2E/DX2 ! ! D43 D(4,6,12,1) -1.5191 estimate D2E/DX2 ! ! D44 D(19,6,12,1) 178.8412 estimate D2E/DX2 ! ! D45 D(3,7,8,9) -129.0096 estimate D2E/DX2 ! ! D46 D(3,7,8,15) 107.1915 estimate D2E/DX2 ! ! D47 D(3,7,8,29) -11.2212 estimate D2E/DX2 ! ! D48 D(21,7,8,9) -7.4312 estimate D2E/DX2 ! ! D49 D(21,7,8,15) -131.2301 estimate D2E/DX2 ! ! D50 D(21,7,8,29) 110.3573 estimate D2E/DX2 ! ! D51 D(28,7,8,9) 108.7273 estimate D2E/DX2 ! ! D52 D(28,7,8,15) -15.0716 estimate D2E/DX2 ! ! D53 D(28,7,8,29) -133.4842 estimate D2E/DX2 ! ! D54 D(3,7,21,10) 151.7511 estimate D2E/DX2 ! ! D55 D(8,7,21,10) 29.388 estimate D2E/DX2 ! ! D56 D(28,7,21,10) -89.1553 estimate D2E/DX2 ! ! D57 D(7,8,9,10) -14.874 estimate D2E/DX2 ! ! D58 D(7,8,9,16) -138.6482 estimate D2E/DX2 ! ! D59 D(7,8,9,30) 101.7703 estimate D2E/DX2 ! ! D60 D(15,8,9,10) 106.103 estimate D2E/DX2 ! ! D61 D(15,8,9,16) -17.6712 estimate D2E/DX2 ! ! D62 D(15,8,9,30) -137.2527 estimate D2E/DX2 ! ! D63 D(29,8,9,10) -135.6323 estimate D2E/DX2 ! ! D64 D(29,8,9,16) 100.5935 estimate D2E/DX2 ! ! D65 D(29,8,9,30) -18.988 estimate D2E/DX2 ! ! D66 D(7,8,15,33) -60.1844 estimate D2E/DX2 ! ! D67 D(9,8,15,33) -177.7344 estimate D2E/DX2 ! ! D68 D(29,8,15,33) 62.4795 estimate D2E/DX2 ! ! D69 D(8,9,10,14) 154.0458 estimate D2E/DX2 ! ! D70 D(8,9,10,21) 32.1369 estimate D2E/DX2 ! ! D71 D(8,9,10,31) -82.9026 estimate D2E/DX2 ! ! D72 D(16,9,10,14) -82.92 estimate D2E/DX2 ! ! D73 D(16,9,10,21) 155.1712 estimate D2E/DX2 ! ! D74 D(16,9,10,31) 40.1317 estimate D2E/DX2 ! ! D75 D(30,9,10,14) 37.6222 estimate D2E/DX2 ! ! D76 D(30,9,10,21) -84.2866 estimate D2E/DX2 ! ! D77 D(30,9,10,31) 160.6739 estimate D2E/DX2 ! ! D78 D(8,9,16,34) -179.4279 estimate D2E/DX2 ! ! D79 D(10,9,16,34) 62.5854 estimate D2E/DX2 ! ! D80 D(30,9,16,34) -58.9755 estimate D2E/DX2 ! ! D81 D(9,10,14,2) 88.5065 estimate D2E/DX2 ! ! D82 D(9,10,14,5) -90.2926 estimate D2E/DX2 ! ! D83 D(21,10,14,2) -154.6941 estimate D2E/DX2 ! ! D84 D(21,10,14,5) 26.5069 estimate D2E/DX2 ! ! D85 D(31,10,14,2) -34.7995 estimate D2E/DX2 ! ! D86 D(31,10,14,5) 146.4015 estimate D2E/DX2 ! ! D87 D(9,10,21,7) -38.9124 estimate D2E/DX2 ! ! D88 D(14,10,21,7) -161.7235 estimate D2E/DX2 ! ! D89 D(31,10,21,7) 77.5191 estimate D2E/DX2 ! ! D90 D(35,17,23,18) 55.1637 estimate D2E/DX2 ! ! D91 D(35,17,23,20) 172.9449 estimate D2E/DX2 ! ! D92 D(35,17,23,22) -65.8267 estimate D2E/DX2 ! ! D93 D(36,18,23,17) 71.6622 estimate D2E/DX2 ! ! D94 D(36,18,23,20) -45.6727 estimate D2E/DX2 ! ! D95 D(36,18,23,22) -166.3257 estimate D2E/DX2 ! ! D96 D(3,22,23,17) 178.2788 estimate D2E/DX2 ! ! D97 D(3,22,23,18) 57.5606 estimate D2E/DX2 ! ! D98 D(3,22,23,20) -61.9818 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 211 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.392123 0.000000 3 C 5.454939 6.011117 0.000000 4 C 2.700257 2.131895 6.337106 0.000000 5 C 2.309442 2.148693 4.938307 1.398827 0.000000 6 C 2.302842 3.513021 7.085466 1.391304 2.382838 7 C 5.353359 4.796518 1.545554 5.546097 4.194571 8 C 5.819562 4.729763 2.572852 5.704988 4.461211 9 C 5.100874 3.353989 3.648713 4.457399 3.390877 10 C 4.461509 2.487250 3.654281 3.625778 2.507942 11 N 1.315713 3.479790 4.439459 2.366611 1.342753 12 N 1.297925 4.384576 6.658000 2.326968 2.662292 13 N 4.018878 1.345934 6.891178 1.338629 2.230579 14 N 3.616855 1.352498 4.706581 2.217218 1.347998 15 O 7.202976 5.542269 3.451843 6.844560 5.676176 16 O 6.216286 3.547569 4.917324 5.069898 4.294142 17 O 6.595543 8.343195 3.683183 8.139550 6.910194 18 O 5.509864 7.892349 2.987841 7.439751 6.180220 19 O 3.399982 4.199344 8.301581 2.282936 3.515865 20 O 7.448135 8.867329 3.035176 8.921067 7.560087 21 O 4.212223 3.645622 2.456004 4.219544 2.882549 22 O 5.576456 6.535243 1.340552 6.681903 5.319566 23 P 6.159063 7.812748 2.498499 7.695186 6.374246 24 H 0.990959 5.330455 5.458060 3.691002 3.204978 25 H 5.406267 1.021850 6.453392 3.111100 3.136550 26 H 6.469484 6.839727 1.095425 7.310243 5.915710 27 H 4.801166 5.919225 1.095705 5.963405 4.588760 28 H 6.194952 5.196211 2.166234 6.180673 4.890342 29 H 5.910990 5.422163 2.612103 6.133999 4.887797 30 H 4.529523 3.495473 3.893365 4.138280 3.123290 31 H 5.381988 2.677350 4.182579 4.239372 3.313069 32 H 1.953892 3.953565 3.550091 3.216061 1.982539 33 H 7.632170 6.368625 3.183915 7.547059 6.301306 34 H 5.979519 2.931453 5.577729 4.500383 3.964998 35 H 6.122740 8.048690 4.016711 7.702769 6.552120 36 H 6.072545 8.710900 3.776509 8.160227 6.937361 6 7 8 9 10 6 C 0.000000 7 C 6.531602 0.000000 8 C 6.767474 1.550939 0.000000 9 C 5.609911 2.442014 1.541298 0.000000 10 C 4.851684 2.325577 2.427102 1.542972 0.000000 11 N 2.695972 4.126347 4.595417 3.874718 3.160454 12 N 1.316103 6.391396 6.751788 5.811660 5.124430 13 N 2.508996 5.844198 5.841897 4.449519 3.627936 14 N 3.512024 3.599481 3.701326 2.494474 1.437026 15 O 8.003652 2.446533 1.426328 2.500127 3.358879 16 O 6.313289 3.618115 2.472337 1.426255 2.489817 17 O 8.504391 4.771238 6.169562 7.013306 6.420930 18 O 7.677213 4.387559 5.409428 6.195760 5.983233 19 O 1.221557 7.702698 7.885458 6.645256 5.901113 20 O 9.427039 4.443469 5.466448 6.676693 6.590457 21 O 5.210472 1.430785 2.381741 2.335865 1.433756 22 O 7.317904 2.425567 3.777511 4.703638 4.327664 23 P 8.135792 3.838931 5.068444 6.030013 5.707457 24 H 3.186513 5.633247 6.177190 5.659670 5.115436 25 H 4.467730 5.093667 4.892651 3.530887 2.801807 26 H 8.093918 2.143550 2.751465 4.118691 4.403600 27 H 6.575620 2.140275 2.766012 3.593424 3.757921 28 H 7.239936 1.096119 2.195324 3.107654 2.792920 29 H 7.059340 2.220742 1.095108 2.156953 3.263182 30 H 5.125891 3.029986 2.164012 1.095369 2.169524 31 H 5.545865 2.698013 2.853404 2.176785 1.097093 32 H 3.630565 3.417982 4.030129 3.606686 2.979863 33 H 8.646497 2.558224 1.923523 3.300283 4.047347 34 H 5.750766 4.277313 3.290010 1.936587 2.650140 35 H 7.987455 4.955054 6.400255 7.069705 6.326391 36 H 8.303618 5.223360 6.176344 6.989213 6.836001 11 12 13 14 15 11 N 0.000000 12 N 2.271102 0.000000 13 N 3.486746 3.629754 0.000000 14 N 2.467760 3.991841 2.245766 0.000000 15 O 5.949217 8.092015 6.776872 4.718170 0.000000 16 O 5.038216 6.738424 4.706257 3.206768 2.720517 17 O 6.064216 7.782039 8.934945 7.090759 6.902578 18 O 5.112786 6.791976 8.389024 6.553770 6.406564 19 O 3.916272 2.196562 2.955989 4.500139 9.077431 20 O 6.761608 8.728410 9.639032 7.548280 5.980869 21 O 2.935839 5.149941 4.578558 2.383712 3.473941 22 O 4.689009 6.796772 7.322555 5.235611 4.568088 23 P 5.520031 7.421053 8.479971 6.493727 5.843011 24 H 2.002525 1.983280 5.008575 4.451033 7.587963 25 H 4.445426 5.395533 2.081997 2.109847 5.459251 26 H 5.462260 7.675490 7.795618 5.578601 3.261284 27 H 3.911188 6.035075 6.656746 4.584574 3.907275 28 H 4.950553 7.185779 6.333913 4.136739 2.479140 29 H 4.811955 6.902680 6.411626 4.351022 2.022228 30 H 3.444865 5.226513 4.332611 2.610473 3.309932 31 H 4.098652 5.956695 3.957437 2.078308 3.350701 32 H 0.935468 3.109729 4.212246 2.734834 5.405548 33 H 6.408717 8.618277 7.581460 5.442196 0.981603 34 H 4.885431 6.323176 3.991518 2.907266 3.684777 35 H 5.684946 7.252155 8.539675 6.838310 7.233085 36 H 5.807894 7.337444 9.159181 7.375235 7.146623 16 17 18 19 20 16 O 0.000000 17 O 8.332085 0.000000 18 O 7.585540 2.348833 0.000000 19 O 7.199412 9.639930 8.848833 0.000000 20 O 7.900325 2.329109 2.342324 10.632875 0.000000 21 O 3.599802 4.990859 4.639966 6.367338 5.249736 22 O 5.997970 2.392875 2.371382 8.521895 2.381806 23 P 7.355518 1.439936 1.443378 9.326203 1.441237 24 H 6.865600 6.252172 5.002599 4.179253 7.110526 25 H 3.351644 8.921505 8.585465 5.036660 9.352387 26 H 5.222497 4.088028 3.411595 9.307252 2.792321 27 H 4.939496 4.063945 2.714006 7.793376 3.440679 28 H 4.018167 4.825286 4.935294 8.376975 4.563512 29 H 3.045855 6.285892 5.159452 8.190050 5.299280 30 H 2.044646 7.212609 6.069982 6.161490 6.859616 31 H 2.633053 6.785364 6.672193 6.505264 7.000628 32 H 4.917919 5.252118 4.243318 4.850107 5.835427 33 H 3.684408 6.488534 6.059989 9.764026 5.332426 34 H 0.979216 8.858154 8.081806 6.531610 8.603508 35 H 8.409424 0.879537 2.609287 9.083743 3.152490 36 H 8.371548 2.715230 0.879062 9.450766 2.556751 21 22 23 24 25 21 O 0.000000 22 O 2.931637 0.000000 23 P 4.296033 1.459259 0.000000 24 H 4.640501 5.478224 5.832937 0.000000 25 H 4.110204 7.031186 8.382221 6.334807 0.000000 26 H 3.369966 1.997939 2.813333 6.440130 7.188308 27 H 2.670441 2.001164 2.794372 4.718312 6.478934 28 H 2.045284 2.672284 4.088608 6.506661 5.338633 29 H 3.082268 3.942829 5.028325 6.142825 5.677673 30 H 2.781487 4.974908 6.162234 5.046840 3.878248 31 H 2.056731 4.751433 6.188104 6.067857 2.632798 32 H 2.384409 3.793614 4.619538 2.269772 4.833387 33 H 3.843177 4.247909 5.399523 7.912038 6.340999 34 H 3.953729 6.589356 7.940697 6.719883 2.693057 35 H 4.919831 2.721151 2.031584 5.778733 8.675686 36 H 5.508703 3.186855 2.039411 5.459708 9.425205 26 27 28 29 30 26 H 0.000000 27 H 1.776044 0.000000 28 H 2.502987 3.046826 0.000000 29 H 2.597290 2.488050 3.016787 0.000000 30 H 4.412260 3.517817 3.906885 2.275972 0.000000 31 H 4.826871 4.521166 2.730939 3.865844 3.057414 32 H 4.580873 3.013019 4.286350 4.195474 3.250498 33 H 2.713302 3.768625 2.466345 2.231070 4.009842 34 H 6.003407 5.505147 4.719656 3.821422 2.249157 35 H 4.604905 4.306065 5.051352 6.578925 7.234952 36 H 4.059775 3.452933 5.764449 5.836482 6.806129 31 32 33 34 35 31 H 0.000000 32 H 3.945930 0.000000 33 H 4.063731 5.755810 0.000000 34 H 2.827193 4.949680 4.645904 0.000000 35 H 6.706837 4.949450 6.923306 8.850127 0.000000 36 H 7.543309 4.971646 6.748900 8.871601 3.008423 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.957472 -2.528255 -0.852360 2 6 0 3.388474 1.191508 0.993268 3 6 0 -2.448064 0.647108 -0.337888 4 6 0 3.696671 -0.784566 0.254944 5 6 0 2.341366 -0.467276 0.116408 6 6 0 4.107527 -2.037301 -0.189557 7 6 0 -1.344950 1.526220 0.293806 8 6 0 -0.802461 2.592746 -0.692926 9 6 0 0.727943 2.417658 -0.639941 10 6 0 0.956913 1.561578 0.623175 11 7 0 1.504948 -1.371836 -0.417596 12 7 0 3.212946 -2.835102 -0.733031 13 7 0 4.335662 0.253292 0.808541 14 7 0 2.165773 0.785718 0.581458 15 8 0 -1.267896 3.890924 -0.328898 16 8 0 1.426148 3.661287 -0.629913 17 8 0 -4.267163 -2.112000 1.288161 18 8 0 -3.532605 -2.070509 -0.942471 19 8 0 5.269000 -2.402936 -0.092126 20 8 0 -5.210095 -0.605448 -0.217139 21 8 0 -0.215372 0.738156 0.681305 22 8 0 -2.961246 -0.271376 0.492840 23 15 0 -3.983304 -1.259348 0.163073 24 1 0 1.335547 -3.173280 -1.275623 25 1 0 3.593241 2.106395 1.399752 26 1 0 -3.241205 1.318772 -0.683940 27 1 0 -2.006091 0.157179 -1.212645 28 1 0 -1.740578 1.997999 1.200658 29 1 0 -1.137242 2.432016 -1.723144 30 1 0 1.056539 1.859744 -1.523451 31 1 0 0.964661 2.202918 1.513253 32 1 0 0.590811 -1.182807 -0.478598 33 1 0 -2.246012 3.824353 -0.377894 34 1 0 2.377662 3.431355 -0.605094 35 1 0 -3.652713 -2.660683 1.596357 36 1 0 -4.091883 -2.589556 -1.378989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3391235 0.1434833 0.1070254 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2256.2864482027 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1550.89482771 A.U. after 18 cycles Convg = 0.4830D-08 -V/T = 2.0056 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.22409 -19.22198 -19.21789 -19.21349 -19.20978 Alpha occ. eigenvalues -- -19.19006 -19.18411 -19.07160 -19.06099 -14.44532 Alpha occ. eigenvalues -- -14.42230 -14.33760 -14.31353 -10.33296 -10.29819 Alpha occ. eigenvalues -- -10.29249 -10.29010 -10.28856 -10.28777 -10.27940 Alpha occ. eigenvalues -- -10.26571 -10.24879 -10.21191 -6.68584 -4.84954 Alpha occ. eigenvalues -- -4.84888 -4.84526 -1.20719 -1.14067 -1.12707 Alpha occ. eigenvalues -- -1.11817 -1.08052 -1.06464 -1.05079 -1.04054 Alpha occ. eigenvalues -- -1.00074 -0.94767 -0.92592 -0.90459 -0.83385 Alpha occ. eigenvalues -- -0.81362 -0.80046 -0.76265 -0.71105 -0.70242 Alpha occ. eigenvalues -- -0.68835 -0.67757 -0.66902 -0.65533 -0.63904 Alpha occ. eigenvalues -- -0.61399 -0.60504 -0.58527 -0.57955 -0.56427 Alpha occ. eigenvalues -- -0.54965 -0.54174 -0.52233 -0.51620 -0.50562 Alpha occ. eigenvalues -- -0.50016 -0.49352 -0.49289 -0.48643 -0.47462 Alpha occ. eigenvalues -- -0.46928 -0.46206 -0.44437 -0.44043 -0.42492 Alpha occ. eigenvalues -- -0.42059 -0.41277 -0.39626 -0.38999 -0.38578 Alpha occ. eigenvalues -- -0.38141 -0.37764 -0.36083 -0.34079 -0.32901 Alpha occ. eigenvalues -- -0.31869 -0.30539 -0.29253 -0.28835 -0.28787 Alpha occ. eigenvalues -- -0.27067 -0.26375 -0.26189 -0.21928 -0.21460 Alpha virt. eigenvalues -- -0.03855 -0.00493 0.00835 0.01394 0.02006 Alpha virt. eigenvalues -- 0.03518 0.05188 0.06079 0.06592 0.07590 Alpha virt. eigenvalues -- 0.09239 0.09903 0.10619 0.11377 0.11781 Alpha virt. eigenvalues -- 0.12710 0.13819 0.14552 0.15599 0.16254 Alpha virt. eigenvalues -- 0.18158 0.18369 0.18575 0.19436 0.19767 Alpha virt. eigenvalues -- 0.21206 0.21816 0.22355 0.22891 0.23665 Alpha virt. eigenvalues -- 0.24642 0.25578 0.27777 0.29282 0.30459 Alpha virt. eigenvalues -- 0.31016 0.33007 0.33458 0.34260 0.35711 Alpha virt. eigenvalues -- 0.36533 0.37727 0.41147 0.41366 0.42714 Alpha virt. eigenvalues -- 0.46009 0.46985 0.48969 0.49742 0.50764 Alpha virt. eigenvalues -- 0.51807 0.53961 0.54354 0.55107 0.55610 Alpha virt. eigenvalues -- 0.56408 0.56815 0.58083 0.58401 0.58922 Alpha virt. eigenvalues -- 0.59565 0.60391 0.61845 0.62278 0.62809 Alpha virt. eigenvalues -- 0.64010 0.64927 0.66514 0.67301 0.68724 Alpha virt. eigenvalues -- 0.69341 0.71316 0.71981 0.72815 0.74671 Alpha virt. eigenvalues -- 0.75045 0.75741 0.76175 0.77214 0.78483 Alpha virt. eigenvalues -- 0.78981 0.80034 0.80203 0.80486 0.81331 Alpha virt. eigenvalues -- 0.82085 0.83412 0.84005 0.84391 0.85561 Alpha virt. eigenvalues -- 0.86709 0.87010 0.87748 0.88101 0.88866 Alpha virt. eigenvalues -- 0.89750 0.90404 0.91262 0.92005 0.93686 Alpha virt. eigenvalues -- 0.95026 0.95756 0.96023 0.97105 0.97385 Alpha virt. eigenvalues -- 0.97996 0.98857 0.99689 1.01147 1.02175 Alpha virt. eigenvalues -- 1.02812 1.03622 1.05656 1.06257 1.07203 Alpha virt. eigenvalues -- 1.07466 1.07952 1.08917 1.10805 1.11995 Alpha virt. eigenvalues -- 1.13178 1.15159 1.16124 1.16693 1.20257 Alpha virt. eigenvalues -- 1.21978 1.22394 1.23299 1.23920 1.25132 Alpha virt. eigenvalues -- 1.25574 1.27286 1.27907 1.29367 1.30881 Alpha virt. eigenvalues -- 1.31346 1.32245 1.33184 1.34293 1.35804 Alpha virt. eigenvalues -- 1.37355 1.38912 1.39060 1.40741 1.43401 Alpha virt. eigenvalues -- 1.44791 1.45591 1.46868 1.47155 1.47927 Alpha virt. eigenvalues -- 1.49533 1.51381 1.52187 1.54062 1.56410 Alpha virt. eigenvalues -- 1.57003 1.59287 1.60408 1.61158 1.63147 Alpha virt. eigenvalues -- 1.65392 1.66320 1.67253 1.69504 1.70605 Alpha virt. eigenvalues -- 1.71912 1.72509 1.73535 1.75077 1.76054 Alpha virt. eigenvalues -- 1.77194 1.77786 1.78713 1.79619 1.81695 Alpha virt. eigenvalues -- 1.83245 1.84023 1.86258 1.86872 1.87148 Alpha virt. eigenvalues -- 1.87973 1.89360 1.89787 1.90388 1.91801 Alpha virt. eigenvalues -- 1.93111 1.94008 1.94980 1.97541 1.99086 Alpha virt. eigenvalues -- 1.99834 2.02052 2.02483 2.03885 2.05135 Alpha virt. eigenvalues -- 2.06621 2.09051 2.09962 2.11015 2.11557 Alpha virt. eigenvalues -- 2.13918 2.15089 2.15953 2.17688 2.18533 Alpha virt. eigenvalues -- 2.18899 2.20245 2.21307 2.23162 2.24134 Alpha virt. eigenvalues -- 2.25807 2.26957 2.28095 2.28811 2.29766 Alpha virt. eigenvalues -- 2.31123 2.33583 2.34925 2.36293 2.37039 Alpha virt. eigenvalues -- 2.41201 2.41739 2.43457 2.44129 2.46445 Alpha virt. eigenvalues -- 2.48328 2.48666 2.50063 2.50999 2.54049 Alpha virt. eigenvalues -- 2.55555 2.57021 2.57300 2.60899 2.61701 Alpha virt. eigenvalues -- 2.63914 2.66645 2.69528 2.71278 2.72022 Alpha virt. eigenvalues -- 2.74562 2.75107 2.75501 2.76652 2.78488 Alpha virt. eigenvalues -- 2.79561 2.80399 2.82928 2.85588 2.86651 Alpha virt. eigenvalues -- 2.88804 2.90372 2.94668 2.96083 2.96295 Alpha virt. eigenvalues -- 3.00780 3.02913 3.08031 3.08861 3.22968 Alpha virt. eigenvalues -- 3.38841 3.41283 3.60300 3.66208 3.68340 Alpha virt. eigenvalues -- 3.81337 3.91763 3.97510 3.98055 3.99654 Alpha virt. eigenvalues -- 4.02629 4.06481 4.12269 4.18460 4.22034 Alpha virt. eigenvalues -- 4.23447 4.28189 4.30975 4.32942 4.40422 Alpha virt. eigenvalues -- 4.47862 4.58481 4.63820 4.72011 4.84437 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.220903 2 C 0.161086 3 C -0.052821 4 C 0.186871 5 C 0.555193 6 C 0.517984 7 C 0.102043 8 C 0.073166 9 C 0.113555 10 C 0.247969 11 N -0.636463 12 N -0.459498 13 N -0.482934 14 N -0.491569 15 O -0.604828 16 O -0.603965 17 O -0.471648 18 O -0.531169 19 O -0.501002 20 O -0.583071 21 O -0.536044 22 O -0.369128 23 P 0.803804 24 H 0.171149 25 H 0.172274 26 H 0.177460 27 H 0.149679 28 H 0.171893 29 H 0.149499 30 H 0.147869 31 H 0.184213 32 H 0.329554 33 H 0.401273 34 H 0.403526 35 H 0.430915 36 H 0.452264 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.392052 2 C 0.333360 3 C 0.274318 4 C 0.186871 5 C 0.555193 6 C 0.517984 7 C 0.273936 8 C 0.222665 9 C 0.261423 10 C 0.432182 11 N -0.306909 12 N -0.459498 13 N -0.482934 14 N -0.491569 15 O -0.203555 16 O -0.200438 17 O -0.040733 18 O -0.078906 19 O -0.501002 20 O -0.583071 21 O -0.536044 22 O -0.369128 23 P 0.803804 24 H 0.000000 25 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9328.8037 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1598 Y= 1.4554 Z= -0.9233 Tot= 7.3643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.191544863 RMS 0.030033522 Step number 1 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00299 0.00930 0.01202 0.01344 Eigenvalues --- 0.01344 0.01807 0.02257 0.02280 0.02341 Eigenvalues --- 0.02352 0.02394 0.02406 0.02478 0.02565 Eigenvalues --- 0.02623 0.02854 0.02902 0.03037 0.03572 Eigenvalues --- 0.04246 0.04831 0.04869 0.04973 0.05237 Eigenvalues --- 0.05271 0.05275 0.05485 0.05530 0.05794 Eigenvalues --- 0.06107 0.06110 0.06366 0.07695 0.08477 Eigenvalues --- 0.10639 0.11895 0.13009 0.13528 0.14161 Eigenvalues --- 0.15067 0.15383 0.15714 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16732 0.19028 0.20220 0.22143 0.22444 Eigenvalues --- 0.22547 0.22689 0.23651 0.24417 0.24992 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25816 Eigenvalues --- 0.27308 0.27934 0.28033 0.34006 0.34115 Eigenvalues --- 0.34162 0.34193 0.34200 0.34229 0.38183 Eigenvalues --- 0.38741 0.39684 0.39996 0.41521 0.41532 Eigenvalues --- 0.44044 0.45190 0.49314 0.49665 0.51075 Eigenvalues --- 0.51537 0.51576 0.54015 0.55504 0.56607 Eigenvalues --- 0.57082 0.60457 0.61103 0.61333 0.66072 Eigenvalues --- 0.77117 0.77276 0.91921 0.94697 0.98958 Eigenvalues --- 0.99961 1.005771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=1.143D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.852D-01. Angle between NR and scaled steps= 49.15 degrees. Angle between quadratic step and forces= 11.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04162660 RMS(Int)= 0.00040887 Iteration 2 RMS(Cart)= 0.00111597 RMS(Int)= 0.00009439 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00009439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48634 0.05970 0.00000 0.04529 0.04528 2.53162 R2 2.45272 0.00541 0.00000 0.00454 0.00455 2.45728 R3 1.87264 0.08778 0.00000 0.07450 0.07450 1.94714 R4 2.54345 -0.02652 0.00000 -0.02154 -0.02154 2.52190 R5 2.55585 0.03162 0.00000 0.02569 0.02568 2.58153 R6 1.93102 0.05036 0.00000 0.04474 0.04474 1.97575 R7 2.92067 -0.01306 0.00000 -0.01352 -0.01352 2.90715 R8 2.53328 0.06297 0.00000 0.05013 0.05013 2.58341 R9 2.07005 0.00293 0.00000 0.00285 0.00285 2.07291 R10 2.07058 0.00346 0.00000 0.00337 0.00337 2.07395 R11 2.64340 0.00072 0.00000 0.00009 0.00008 2.64348 R12 2.62918 0.06852 0.00000 0.05942 0.05943 2.68862 R13 2.52964 0.03439 0.00000 0.02716 0.02717 2.55681 R14 2.53743 0.02948 0.00000 0.02283 0.02281 2.56024 R15 2.54735 0.01800 0.00000 0.01474 0.01473 2.56208 R16 2.48707 0.08724 0.00000 0.06709 0.06712 2.55420 R17 2.30841 0.02658 0.00000 0.01628 0.01628 2.32469 R18 2.93085 0.00058 0.00000 0.00085 0.00084 2.93169 R19 2.70379 0.00594 0.00000 0.00537 0.00536 2.70916 R20 2.07137 0.00153 0.00000 0.00149 0.00149 2.07286 R21 2.91263 -0.00403 0.00000 -0.00390 -0.00389 2.90874 R22 2.69537 -0.00090 0.00000 -0.00082 -0.00082 2.69455 R23 2.06945 0.00302 0.00000 0.00293 0.00293 2.07239 R24 2.91580 0.00042 0.00000 0.00045 0.00045 2.91625 R25 2.69523 -0.00842 0.00000 -0.00765 -0.00765 2.68758 R26 2.06995 0.00251 0.00000 0.00244 0.00244 2.07239 R27 2.71558 0.00431 0.00000 0.00397 0.00397 2.71956 R28 2.70941 -0.00670 0.00000 -0.00659 -0.00658 2.70283 R29 2.07321 0.00067 0.00000 0.00065 0.00065 2.07386 R30 1.76778 0.08861 0.00000 0.06836 0.06836 1.83614 R31 1.85496 -0.01040 0.00000 -0.00869 -0.00869 1.84627 R32 1.85045 -0.00668 0.00000 -0.00557 -0.00557 1.84488 R33 2.72108 0.19020 0.00000 0.11248 0.11248 2.83357 R34 1.66208 0.12212 0.00000 0.08385 0.08385 1.74594 R35 2.72759 0.19154 0.00000 0.11437 0.11437 2.84196 R36 1.66119 0.11674 0.00000 0.08007 0.08007 1.74126 R37 2.72354 0.07003 0.00000 0.04157 0.04157 2.76511 R38 2.75760 0.15099 0.00000 0.09411 0.09411 2.85171 A1 2.10610 0.02002 0.00000 0.02263 0.02264 2.12873 A2 2.09138 -0.01537 0.00000 -0.01766 -0.01766 2.07372 A3 2.08571 -0.00465 0.00000 -0.00497 -0.00497 2.08074 A4 1.96630 -0.00047 0.00000 -0.00100 -0.00102 1.96527 A5 2.13848 0.00602 0.00000 0.00735 0.00736 2.14584 A6 2.17840 -0.00555 0.00000 -0.00634 -0.00633 2.17207 A7 1.99288 -0.01339 0.00000 -0.01478 -0.01477 1.97811 A8 1.87248 0.00374 0.00000 0.00402 0.00401 1.87650 A9 1.86788 0.00461 0.00000 0.00525 0.00526 1.87314 A10 1.91632 0.00303 0.00000 0.00305 0.00305 1.91937 A11 1.92068 0.00497 0.00000 0.00567 0.00569 1.92637 A12 1.89022 -0.00264 0.00000 -0.00288 -0.00290 1.88732 A13 2.04734 0.00830 0.00000 0.00818 0.00817 2.05551 A14 1.90455 0.00162 0.00000 0.00193 0.00194 1.90649 A15 2.33126 -0.00992 0.00000 -0.01011 -0.01011 2.32115 A16 2.08302 0.01752 0.00000 0.01669 0.01664 2.09965 A17 1.87851 -0.00725 0.00000 -0.00656 -0.00653 1.87198 A18 2.32162 -0.01026 0.00000 -0.01012 -0.01010 2.31152 A19 2.06805 -0.01932 0.00000 -0.01962 -0.01959 2.04847 A20 2.12328 0.00727 0.00000 0.00726 0.00724 2.13052 A21 2.09183 0.01205 0.00000 0.01237 0.01235 2.10418 A22 1.96142 0.00039 0.00000 0.00063 0.00064 1.96205 A23 1.94001 -0.00506 0.00000 -0.00613 -0.00612 1.93389 A24 1.90218 0.00323 0.00000 0.00379 0.00379 1.90597 A25 1.84930 0.00578 0.00000 0.00683 0.00682 1.85612 A26 1.93546 -0.00456 0.00000 -0.00567 -0.00567 1.92979 A27 1.87334 0.00006 0.00000 0.00039 0.00040 1.87374 A28 1.82071 -0.00375 0.00000 -0.00440 -0.00440 1.81631 A29 1.92769 0.00774 0.00000 0.00933 0.00929 1.93698 A30 1.97214 -0.00292 0.00000 -0.00389 -0.00390 1.96824 A31 2.00273 -0.00795 0.00000 -0.01015 -0.01011 1.99262 A32 1.89569 0.00212 0.00000 0.00240 0.00239 1.89809 A33 1.84827 0.00430 0.00000 0.00609 0.00609 1.85436 A34 1.81163 -0.00057 0.00000 -0.00093 -0.00094 1.81069 A35 1.96846 -0.00210 0.00000 -0.00232 -0.00233 1.96613 A36 1.90498 -0.00066 0.00000 -0.00111 -0.00110 1.90388 A37 1.98819 0.00232 0.00000 0.00249 0.00251 1.99070 A38 1.91047 -0.00299 0.00000 -0.00349 -0.00351 1.90697 A39 1.87857 0.00362 0.00000 0.00486 0.00486 1.88343 A40 1.98299 0.00484 0.00000 0.00565 0.00568 1.98868 A41 1.80339 0.00607 0.00000 0.00671 0.00672 1.81011 A42 1.91863 -0.00291 0.00000 -0.00309 -0.00311 1.91553 A43 1.95942 -0.01190 0.00000 -0.01393 -0.01395 1.94547 A44 1.91052 -0.00071 0.00000 -0.00121 -0.00122 1.90931 A45 1.88453 0.00495 0.00000 0.00631 0.00631 1.89084 A46 2.10513 -0.01673 0.00000 -0.01977 -0.01981 2.08533 A47 2.08536 0.01114 0.00000 0.01317 0.01319 2.09854 A48 2.09268 0.00558 0.00000 0.00659 0.00661 2.09929 A49 2.15573 -0.00976 0.00000 -0.00807 -0.00801 2.14772 A50 1.83515 0.00423 0.00000 0.00358 0.00357 1.83872 A51 1.84021 0.00188 0.00000 0.00207 0.00205 1.84226 A52 2.20144 -0.00123 0.00000 -0.00134 -0.00134 2.20010 A53 2.24139 -0.00065 0.00000 -0.00073 -0.00072 2.24067 A54 1.82419 0.00797 0.00000 0.00943 0.00943 1.83363 A55 1.84535 0.00463 0.00000 0.00548 0.00548 1.85083 A56 2.10072 0.01294 0.00000 0.01531 0.01531 2.11603 A57 2.11007 -0.00415 0.00000 -0.00490 -0.00490 2.10517 A58 1.89463 -0.00964 0.00000 -0.01095 -0.01095 1.88368 A59 2.20428 0.00344 0.00000 0.00368 0.00368 2.20796 A60 1.90418 0.00372 0.00000 0.00246 0.00164 1.90582 A61 1.88282 0.01457 0.00000 0.01836 0.01830 1.90112 A62 1.94164 -0.02452 0.00000 -0.02918 -0.02956 1.91208 A63 1.89516 0.01915 0.00000 0.02360 0.02355 1.91872 A64 1.91227 -0.02658 0.00000 -0.03133 -0.03170 1.88057 A65 1.92690 0.01527 0.00000 0.01801 0.01829 1.94518 D1 0.04034 -0.00102 0.00000 -0.00139 -0.00139 0.03895 D2 -3.09592 0.00030 0.00000 0.00046 0.00046 -3.09546 D3 -3.10122 -0.00102 0.00000 -0.00142 -0.00142 -3.10265 D4 0.04571 0.00030 0.00000 0.00043 0.00043 0.04614 D5 -0.00481 0.00049 0.00000 0.00068 0.00068 -0.00413 D6 3.13675 0.00050 0.00000 0.00071 0.00071 3.13746 D7 0.00443 -0.00121 0.00000 -0.00171 -0.00171 0.00272 D8 -3.13389 -0.00092 0.00000 -0.00129 -0.00128 -3.13518 D9 0.00222 0.00108 0.00000 0.00153 0.00154 0.00375 D10 -3.12234 0.00126 0.00000 0.00181 0.00182 -3.12052 D11 3.14045 0.00080 0.00000 0.00113 0.00113 3.14159 D12 0.01590 0.00099 0.00000 0.00141 0.00141 0.01731 D13 -3.12035 0.00383 0.00000 0.00489 0.00488 -3.11547 D14 1.09350 -0.00033 0.00000 -0.00003 -0.00003 1.09347 D15 -0.96772 0.00060 0.00000 0.00079 0.00079 -0.96693 D16 -0.99262 0.00172 0.00000 0.00213 0.00212 -0.99050 D17 -3.06196 -0.00243 0.00000 -0.00279 -0.00279 -3.06474 D18 1.16001 -0.00151 0.00000 -0.00197 -0.00197 1.15804 D19 1.03289 0.00280 0.00000 0.00339 0.00339 1.03628 D20 -1.03645 -0.00136 0.00000 -0.00153 -0.00152 -1.03797 D21 -3.09767 -0.00043 0.00000 -0.00071 -0.00070 -3.09837 D22 -3.10939 -0.00089 0.00000 -0.00123 -0.00122 -3.11061 D23 1.07033 0.00121 0.00000 0.00143 0.00143 1.07177 D24 -1.00868 -0.00047 0.00000 -0.00041 -0.00042 -1.00910 D25 0.01112 0.00003 0.00000 0.00005 0.00005 0.01117 D26 -3.12270 -0.00010 0.00000 -0.00015 -0.00015 -3.12285 D27 -3.13851 -0.00009 0.00000 -0.00011 -0.00011 -3.13862 D28 0.01086 -0.00022 0.00000 -0.00030 -0.00030 0.01055 D29 0.02221 -0.00020 0.00000 -0.00035 -0.00036 0.02185 D30 -3.12579 0.00005 0.00000 0.00001 0.00001 -3.12577 D31 -3.10890 -0.00014 0.00000 -0.00026 -0.00027 -3.10916 D32 0.02629 0.00010 0.00000 0.00011 0.00011 0.02639 D33 -0.00915 0.00074 0.00000 0.00110 0.00111 -0.00804 D34 3.12259 0.00073 0.00000 0.00105 0.00106 3.12364 D35 -0.04253 0.00077 0.00000 0.00111 0.00110 -0.04143 D36 3.09370 -0.00054 0.00000 -0.00072 -0.00073 3.09297 D37 3.08893 0.00102 0.00000 0.00144 0.00143 3.09036 D38 -0.05802 -0.00029 0.00000 -0.00040 -0.00040 -0.05842 D39 -0.00772 -0.00053 0.00000 -0.00074 -0.00074 -0.00846 D40 3.11631 -0.00074 0.00000 -0.00104 -0.00103 3.11527 D41 -3.14005 -0.00087 0.00000 -0.00115 -0.00114 -3.14119 D42 -0.01602 -0.00107 0.00000 -0.00144 -0.00143 -0.01745 D43 -0.02651 0.00021 0.00000 0.00024 0.00024 -0.02627 D44 3.12137 -0.00001 0.00000 -0.00011 -0.00011 3.12126 D45 -2.25164 0.00084 0.00000 0.00104 0.00103 -2.25061 D46 1.87084 0.00843 0.00000 0.01079 0.01079 1.88164 D47 -0.19585 -0.00041 0.00000 -0.00077 -0.00077 -0.19661 D48 -0.12970 -0.00135 0.00000 -0.00163 -0.00163 -0.13133 D49 -2.29040 0.00624 0.00000 0.00811 0.00813 -2.28227 D50 1.92610 -0.00260 0.00000 -0.00345 -0.00343 1.92267 D51 1.89765 -0.00031 0.00000 -0.00018 -0.00020 1.89745 D52 -0.26305 0.00728 0.00000 0.00956 0.00956 -0.25348 D53 -2.32974 -0.00156 0.00000 -0.00200 -0.00199 -2.33173 D54 2.64856 0.00238 0.00000 0.00317 0.00317 2.65173 D55 0.51292 0.00116 0.00000 0.00162 0.00163 0.51455 D56 -1.55605 0.00345 0.00000 0.00451 0.00452 -1.55154 D57 -0.25960 0.00022 0.00000 -0.00003 -0.00002 -0.25962 D58 -2.41987 -0.00104 0.00000 -0.00113 -0.00113 -2.42100 D59 1.77623 -0.00381 0.00000 -0.00502 -0.00502 1.77121 D60 1.85185 0.00266 0.00000 0.00269 0.00271 1.85456 D61 -0.30842 0.00140 0.00000 0.00159 0.00160 -0.30682 D62 -2.39551 -0.00137 0.00000 -0.00230 -0.00228 -2.39779 D63 -2.36723 0.00460 0.00000 0.00571 0.00573 -2.36150 D64 1.75569 0.00335 0.00000 0.00461 0.00462 1.76030 D65 -0.33140 0.00058 0.00000 0.00073 0.00073 -0.33067 D66 -1.05042 -0.00361 0.00000 -0.00465 -0.00470 -1.05512 D67 -3.10205 0.00095 0.00000 0.00104 0.00105 -3.10100 D68 1.09047 0.00001 0.00000 -0.00018 -0.00014 1.09033 D69 2.68861 -0.00294 0.00000 -0.00364 -0.00362 2.68499 D70 0.56090 0.00492 0.00000 0.00583 0.00585 0.56674 D71 -1.44692 -0.00260 0.00000 -0.00351 -0.00349 -1.45042 D72 -1.44723 -0.00458 0.00000 -0.00570 -0.00569 -1.45292 D73 2.70825 0.00328 0.00000 0.00377 0.00377 2.71202 D74 0.70043 -0.00425 0.00000 -0.00557 -0.00557 0.69486 D75 0.65663 -0.00054 0.00000 -0.00031 -0.00031 0.65633 D76 -1.47108 0.00732 0.00000 0.00916 0.00916 -1.46192 D77 2.80429 -0.00021 0.00000 -0.00018 -0.00018 2.80411 D78 -3.13161 0.00111 0.00000 0.00151 0.00150 -3.13010 D79 1.09232 0.00173 0.00000 0.00263 0.00264 1.09496 D80 -1.02932 0.00144 0.00000 0.00198 0.00197 -1.02734 D81 1.54473 -0.00106 0.00000 -0.00099 -0.00098 1.54375 D82 -1.57590 -0.00085 0.00000 -0.00067 -0.00066 -1.57656 D83 -2.69992 0.00175 0.00000 0.00177 0.00175 -2.69818 D84 0.46263 0.00196 0.00000 0.00209 0.00207 0.46470 D85 -0.60737 -0.00017 0.00000 -0.00006 -0.00005 -0.60742 D86 2.55519 0.00004 0.00000 0.00026 0.00027 2.55546 D87 -0.67915 -0.00138 0.00000 -0.00207 -0.00208 -0.68123 D88 -2.82261 -0.00462 0.00000 -0.00560 -0.00559 -2.82820 D89 1.35296 0.00034 0.00000 0.00034 0.00038 1.35334 D90 0.96279 -0.02606 0.00000 -0.03141 -0.03140 0.93139 D91 3.01846 0.00697 0.00000 0.00835 0.00851 3.02697 D92 -1.14889 0.02029 0.00000 0.02467 0.02450 -1.12440 D93 1.25074 0.02695 0.00000 0.03293 0.03293 1.28367 D94 -0.79714 -0.00335 0.00000 -0.00371 -0.00391 -0.80105 D95 -2.90293 -0.01772 0.00000 -0.02129 -0.02108 -2.92401 D96 3.11155 -0.01166 0.00000 -0.01468 -0.01414 3.09741 D97 1.00462 0.01712 0.00000 0.02183 0.02129 1.02591 D98 -1.08179 0.00075 0.00000 0.00127 0.00127 -1.08052 Item Value Threshold Converged? Maximum Force 0.191545 0.002500 NO RMS Force 0.030034 0.001667 NO Maximum Displacement 0.207387 0.010000 NO RMS Displacement 0.041971 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.427127 0.000000 3 C 5.446836 6.005391 0.000000 4 C 2.720667 2.137197 6.315990 0.000000 5 C 2.327381 2.167406 4.917193 1.398872 0.000000 6 C 2.331325 3.546934 7.098036 1.422755 2.415739 7 C 5.361186 4.799096 1.538398 5.535328 4.185797 8 C 5.842211 4.742691 2.567833 5.708327 4.467033 9 C 5.132398 3.370240 3.637653 4.466686 3.404102 10 C 4.488605 2.500315 3.637493 3.628906 2.516382 11 N 1.339675 3.509098 4.401920 2.388480 1.354821 12 N 1.300335 4.436075 6.656242 2.370482 2.696308 13 N 4.053902 1.334535 6.874562 1.353007 2.243760 14 N 3.642944 1.366087 4.687123 2.218167 1.355795 15 O 7.224120 5.545828 3.459527 6.842324 5.678338 16 O 6.250250 3.566121 4.902897 5.084699 4.311055 17 O 6.581425 8.342542 3.779218 8.114164 6.896929 18 O 5.434713 7.888278 3.059471 7.391273 6.139499 19 O 3.440206 4.234481 8.321842 2.322961 3.555196 20 O 7.470256 8.936293 3.133369 8.958534 7.600928 21 O 4.218975 3.647092 2.447157 4.204749 2.869921 22 O 5.560325 6.523688 1.367082 6.653278 5.292759 23 P 6.156888 7.843954 2.569206 7.699310 6.382423 24 H 1.030382 5.400473 5.449539 3.750952 3.255640 25 H 5.463916 1.045524 6.455616 3.142485 3.176307 26 H 6.463373 6.840961 1.096936 7.295197 5.900712 27 H 4.792422 5.918767 1.097486 5.945833 4.570189 28 H 6.203001 5.195470 2.163332 6.168649 4.881588 29 H 5.930054 5.437589 2.605930 6.138451 4.892738 30 H 4.558932 3.511205 3.879839 4.147176 3.134096 31 H 5.408888 2.685797 4.169319 4.241578 3.321469 32 H 2.012424 4.004325 3.478283 3.269938 2.026618 33 H 7.661284 6.373850 3.210357 7.549599 6.308681 34 H 6.023629 2.956145 5.564657 4.525519 3.991735 35 H 6.086305 8.014561 4.122868 7.642991 6.510977 36 H 6.007686 8.740560 3.892116 8.135288 6.924903 6 7 8 9 10 6 C 0.000000 7 C 6.556721 0.000000 8 C 6.806977 1.551386 0.000000 9 C 5.654918 2.436568 1.539237 0.000000 10 C 4.891253 2.315869 2.424777 1.543210 0.000000 11 N 2.746858 4.105658 4.591313 3.883465 3.166252 12 N 1.351622 6.408555 6.785761 5.856640 5.165410 13 N 2.545618 5.834952 5.843993 4.455533 3.628905 14 N 3.548490 3.589071 3.702783 2.501032 1.439128 15 O 8.038500 2.454403 1.425894 2.489902 3.351113 16 O 6.361604 3.609301 2.465373 1.422208 2.488709 17 O 8.497712 4.831553 6.245685 7.067967 6.441096 18 O 7.635894 4.438265 5.472035 6.234168 5.996728 19 O 1.230174 7.733843 7.930580 6.695002 5.945040 20 O 9.482449 4.530669 5.565967 6.766098 6.659572 21 O 5.231325 1.433624 2.390421 2.339561 1.430274 22 O 7.320270 2.429373 3.790635 4.706146 4.313069 23 P 8.160061 3.892696 5.132975 6.084385 5.741805 24 H 3.253290 5.650164 6.210709 5.709960 5.164832 25 H 4.525442 5.101231 4.906481 3.548763 2.820768 26 H 8.111654 2.141425 2.749247 4.112144 4.392324 27 H 6.589424 2.139299 2.767576 3.588563 3.747488 28 H 7.264026 1.096909 2.192200 3.099709 2.781725 29 H 7.098242 2.219577 1.096661 2.158065 3.261773 30 H 5.169008 3.022372 2.162349 1.096660 2.168110 31 H 5.583533 2.691997 2.851128 2.174977 1.097437 32 H 3.717633 3.372637 4.006369 3.609332 2.985683 33 H 8.687858 2.576180 1.926552 3.293266 4.042662 34 H 5.807448 4.269864 3.283896 1.934759 2.653774 35 H 7.944119 5.013898 6.474139 7.113195 6.328317 36 H 8.274899 5.319238 6.284339 7.069825 6.890300 11 12 13 14 15 11 N 0.000000 12 N 2.308720 0.000000 13 N 3.518582 3.687308 0.000000 14 N 2.480490 4.034193 2.246887 0.000000 15 O 5.943836 8.124577 6.769550 4.713743 0.000000 16 O 5.051356 6.789923 4.715942 3.216025 2.700464 17 O 6.040127 7.757707 8.916050 7.088742 6.988575 18 O 5.040164 6.714080 8.361112 6.540009 6.490345 19 O 3.976122 2.243000 2.999118 4.541115 9.116604 20 O 6.773744 8.752708 9.690223 7.604379 6.096065 21 O 2.915440 5.165836 4.567333 2.371364 3.483560 22 O 4.646562 6.783807 7.299231 5.212915 4.590612 23 P 5.505068 7.418990 8.495470 6.514531 5.917850 24 H 2.046230 2.015088 5.082302 4.506764 7.621187 25 H 4.493426 5.471798 2.095665 2.138980 5.456931 26 H 5.428670 7.676824 7.785185 5.565773 3.275512 27 H 3.874243 6.031762 6.645916 4.570100 3.918526 28 H 4.931261 7.203786 6.321254 4.125003 2.483822 29 H 4.804397 6.932242 6.417176 4.353498 2.027517 30 H 3.452556 5.268291 4.340641 2.615215 3.302895 31 H 4.105406 5.998681 3.954115 2.079523 3.341294 32 H 0.971643 3.179483 4.270074 2.764917 5.381171 33 H 6.409220 8.656583 7.577206 5.441103 0.977003 34 H 4.911558 6.386615 4.009729 2.924482 3.663011 35 H 5.641738 7.197446 8.484315 6.809546 7.316183 36 H 5.760210 7.264274 9.159483 7.396666 7.279539 16 17 18 19 20 16 O 0.000000 17 O 8.380200 0.000000 18 O 7.624324 2.448056 0.000000 19 O 7.252757 9.635172 8.813929 0.000000 20 O 7.989129 2.410956 2.429669 10.695222 0.000000 21 O 3.599993 5.017219 4.654883 6.394021 5.318557 22 O 5.995763 2.457712 2.433649 8.531450 2.456286 23 P 7.406517 1.499459 1.503901 9.357236 1.463233 24 H 6.920486 6.227604 4.894065 4.257228 7.105903 25 H 3.365964 8.932464 8.603734 5.094084 9.434107 26 H 5.213095 4.195656 3.498466 9.332782 2.897878 27 H 4.931445 4.165689 2.774427 7.815807 3.532135 28 H 4.005718 4.872492 4.990398 8.406339 4.645731 29 H 3.043970 6.378131 5.226591 8.235893 5.400528 30 H 2.045666 7.271904 6.098589 6.210494 6.945840 31 H 2.629081 6.796182 6.691830 6.546548 7.069984 32 H 4.926346 5.214009 4.149305 4.946247 5.814875 33 H 3.662117 6.599750 6.172249 9.809564 5.465305 34 H 0.976271 8.901079 8.113511 6.593038 8.690757 35 H 8.443495 0.923909 2.723677 9.039050 3.275745 36 H 8.453880 2.842576 0.921435 9.425550 2.667172 21 22 23 24 25 21 O 0.000000 22 O 2.920553 0.000000 23 P 4.331692 1.509062 0.000000 24 H 4.663887 5.459189 5.810791 0.000000 25 H 4.122389 7.028879 8.426487 6.426188 0.000000 26 H 3.367394 2.024003 2.881718 6.429218 7.195580 27 H 2.665486 2.029288 2.864710 4.706474 6.489456 28 H 2.048601 2.670082 4.135197 6.524302 5.338933 29 H 3.087924 3.961720 5.096706 6.167892 5.696437 30 H 2.779462 4.978352 6.215543 5.094904 3.900501 31 H 2.058565 4.735448 6.220736 6.117890 2.640348 32 H 2.352221 3.719882 4.575888 2.326822 4.895969 33 H 3.860826 4.289780 5.492549 7.950422 6.338360 34 H 3.955727 6.587236 7.991153 6.788630 2.712312 35 H 4.933264 2.800892 2.130477 5.740625 8.654282 36 H 5.565057 3.292509 2.126564 5.349174 9.480455 26 27 28 29 30 26 H 0.000000 27 H 1.776849 0.000000 28 H 2.503581 3.048655 0.000000 29 H 2.592052 2.486861 3.014114 0.000000 30 H 4.403260 3.508326 3.898648 2.276120 0.000000 31 H 4.818812 4.514451 2.721336 3.865096 3.055492 32 H 4.512222 2.941630 4.243935 4.165141 3.256448 33 H 2.746599 3.798207 2.477401 2.242054 4.008077 34 H 5.994522 5.498576 4.708140 3.819622 2.252745 35 H 4.726913 4.419237 5.096498 6.674176 7.284306 36 H 4.193258 3.553433 5.866495 5.947622 6.873279 31 32 33 34 35 31 H 0.000000 32 H 3.951258 0.000000 33 H 4.053960 5.733459 0.000000 34 H 2.825866 4.977085 4.622766 0.000000 35 H 6.696546 4.905289 7.036958 8.875180 0.000000 36 H 7.605535 4.909663 6.911735 8.944440 3.150720 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.922900 -2.544437 -0.875902 2 6 0 3.398803 1.177711 1.012688 3 6 0 -2.426746 0.693756 -0.363352 4 6 0 3.677048 -0.804105 0.262624 5 6 0 2.325644 -0.475824 0.111690 6 6 0 4.102615 -2.084556 -0.188565 7 6 0 -1.328015 1.560004 0.276236 8 6 0 -0.777661 2.633141 -0.699615 9 6 0 0.748984 2.446280 -0.638889 10 6 0 0.962333 1.577604 0.618642 11 7 0 1.463091 -1.365566 -0.435941 12 7 0 3.172331 -2.884189 -0.756050 13 7 0 4.327708 0.236776 0.831691 14 7 0 2.162762 0.784600 0.583900 15 8 0 -1.221517 3.936369 -0.328449 16 8 0 1.451617 3.682581 -0.615597 17 8 0 -4.252183 -2.129539 1.362704 18 8 0 -3.493681 -2.109863 -0.964798 19 8 0 5.268649 -2.461155 -0.079631 20 8 0 -5.266479 -0.623147 -0.223074 21 8 0 -0.207031 0.755342 0.665071 22 8 0 -2.948126 -0.237491 0.490963 23 15 0 -4.008075 -1.260988 0.165037 24 1 0 1.264212 -3.199195 -1.322118 25 1 0 3.609303 2.110833 1.434699 26 1 0 -3.218761 1.368519 -0.710736 27 1 0 -1.986668 0.203169 -1.240923 28 1 0 -1.723170 2.031409 1.184443 29 1 0 -1.110991 2.478182 -1.732835 30 1 0 1.077416 1.888280 -1.524005 31 1 0 0.972136 2.214678 1.512179 32 1 0 0.517392 -1.153078 -0.503725 33 1 0 -2.196480 3.895816 -0.376799 34 1 0 2.400202 3.453358 -0.588254 35 1 0 -3.591480 -2.682595 1.696184 36 1 0 -4.058629 -2.678133 -1.419709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3304033 0.1434803 0.1064235 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2237.3335844135 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1550.98963935 A.U. after 14 cycles Convg = 0.4432D-08 -V/T = 2.0066 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.101193491 RMS 0.015950032 Step number 2 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00300 0.00930 0.01202 0.01344 Eigenvalues --- 0.01344 0.01808 0.02258 0.02278 0.02341 Eigenvalues --- 0.02352 0.02395 0.02407 0.02478 0.02564 Eigenvalues --- 0.02624 0.02856 0.02903 0.03031 0.03597 Eigenvalues --- 0.04251 0.04862 0.04907 0.04986 0.05247 Eigenvalues --- 0.05275 0.05282 0.05485 0.05530 0.05820 Eigenvalues --- 0.06089 0.06097 0.06319 0.07699 0.08496 Eigenvalues --- 0.10603 0.11814 0.13540 0.13543 0.14109 Eigenvalues --- 0.15040 0.15394 0.15451 0.15924 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16072 Eigenvalues --- 0.16799 0.19017 0.20181 0.22082 0.22375 Eigenvalues --- 0.22442 0.22541 0.23641 0.24419 0.24935 Eigenvalues --- 0.24993 0.24998 0.25000 0.25048 0.25796 Eigenvalues --- 0.27320 0.27933 0.28017 0.34005 0.34115 Eigenvalues --- 0.34164 0.34194 0.34199 0.34229 0.38184 Eigenvalues --- 0.38720 0.39758 0.39993 0.41499 0.41527 Eigenvalues --- 0.44180 0.45500 0.49582 0.50041 0.51068 Eigenvalues --- 0.51516 0.51567 0.54125 0.55126 0.56382 Eigenvalues --- 0.56910 0.60486 0.60976 0.62351 0.65743 Eigenvalues --- 0.77195 0.79578 0.83372 0.94461 0.95986 Eigenvalues --- 0.99948 1.006791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.14585 -1.14585 Cosine: 0.994 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.05690524 RMS(Int)= 0.00174554 Iteration 2 RMS(Cart)= 0.00285906 RMS(Int)= 0.00046363 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00046362 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046362 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53162 0.03247 0.02218 0.00176 0.02397 2.55559 R2 2.45728 -0.00298 0.00223 -0.00803 -0.00578 2.45150 R3 1.94714 0.04607 0.03650 0.00029 0.03679 1.98392 R4 2.52190 -0.01989 -0.01055 -0.01014 -0.02071 2.50120 R5 2.58153 0.01991 0.01258 0.00585 0.01843 2.59996 R6 1.97575 0.02838 0.02192 0.00417 0.02609 2.00184 R7 2.90715 -0.01058 -0.00662 -0.01212 -0.01875 2.88840 R8 2.58341 0.03772 0.02456 0.00777 0.03234 2.61575 R9 2.07291 0.00145 0.00140 -0.00024 0.00115 2.07406 R10 2.07395 0.00161 0.00165 -0.00056 0.00109 2.07504 R11 2.64348 -0.00397 0.00004 -0.00837 -0.00834 2.63514 R12 2.68862 0.03734 0.02912 0.00311 0.03220 2.72082 R13 2.55681 0.02042 0.01331 0.00364 0.01695 2.57376 R14 2.56024 0.01459 0.01117 -0.00128 0.00989 2.57013 R15 2.56208 0.01090 0.00722 0.00281 0.01005 2.57213 R16 2.55420 0.05002 0.03288 0.00656 0.03945 2.59364 R17 2.32469 0.00168 0.00798 -0.01174 -0.00376 2.32093 R18 2.93169 0.00047 0.00041 0.00360 0.00400 2.93569 R19 2.70916 0.00428 0.00263 0.00207 0.00472 2.71388 R20 2.07286 0.00100 0.00073 0.00053 0.00126 2.07411 R21 2.90874 -0.00188 -0.00191 0.00356 0.00158 2.91032 R22 2.69455 -0.00209 -0.00040 -0.00357 -0.00397 2.69058 R23 2.07239 0.00206 0.00144 0.00128 0.00271 2.07510 R24 2.91625 0.00028 0.00022 -0.00057 -0.00047 2.91577 R25 2.68758 -0.00669 -0.00375 -0.00503 -0.00877 2.67881 R26 2.07239 0.00188 0.00120 0.00150 0.00270 2.07509 R27 2.71956 0.00328 0.00195 0.00233 0.00427 2.72383 R28 2.70283 -0.00454 -0.00322 -0.00554 -0.00857 2.69425 R29 2.07386 0.00070 0.00032 0.00093 0.00125 2.07511 R30 1.83614 0.04162 0.03349 -0.00692 0.02657 1.86271 R31 1.84627 -0.00633 -0.00426 -0.00160 -0.00586 1.84041 R32 1.84488 -0.00416 -0.00273 -0.00119 -0.00391 1.84097 R33 2.83357 0.09706 0.05511 -0.00143 0.05368 2.88725 R34 1.74594 0.05298 0.04108 -0.01255 0.02853 1.77447 R35 2.84196 0.10119 0.05603 0.00172 0.05776 2.89972 R36 1.74126 0.05149 0.03923 -0.01096 0.02827 1.76953 R37 2.76511 0.02782 0.02036 -0.00779 0.01257 2.77768 R38 2.85171 0.08172 0.04611 0.00334 0.04945 2.90116 A1 2.12873 0.01569 0.01109 0.02050 0.03163 2.16036 A2 2.07372 -0.01304 -0.00865 -0.02377 -0.03245 2.04127 A3 2.08074 -0.00265 -0.00244 0.00327 0.00081 2.08155 A4 1.96527 0.00089 -0.00050 0.00476 0.00420 1.96948 A5 2.14584 0.00525 0.00360 0.01275 0.01638 2.16222 A6 2.17207 -0.00615 -0.00310 -0.01752 -0.02060 2.15146 A7 1.97811 -0.01200 -0.00724 -0.02219 -0.02938 1.94873 A8 1.87650 0.00401 0.00197 0.01020 0.01197 1.88846 A9 1.87314 0.00511 0.00258 0.01699 0.01950 1.89264 A10 1.91937 0.00217 0.00149 -0.00541 -0.00390 1.91547 A11 1.92637 0.00329 0.00279 -0.00078 0.00218 1.92854 A12 1.88732 -0.00222 -0.00142 0.00284 0.00118 1.88850 A13 2.05551 0.00618 0.00400 0.00791 0.01187 2.06738 A14 1.90649 0.00149 0.00095 0.00143 0.00238 1.90887 A15 2.32115 -0.00767 -0.00495 -0.00935 -0.01426 2.30690 A16 2.09965 0.01128 0.00815 0.00775 0.01588 2.11554 A17 1.87198 -0.00331 -0.00320 0.00252 -0.00068 1.87130 A18 2.31152 -0.00797 -0.00495 -0.01024 -0.01517 2.29635 A19 2.04847 -0.01314 -0.00960 -0.01035 -0.01998 2.02849 A20 2.13052 0.00750 0.00355 0.01323 0.01678 2.14730 A21 2.10418 0.00564 0.00605 -0.00285 0.00321 2.10739 A22 1.96205 0.00070 0.00031 0.00276 0.00329 1.96535 A23 1.93389 -0.00389 -0.00300 -0.01011 -0.01293 1.92096 A24 1.90597 0.00258 0.00186 0.00614 0.00795 1.91392 A25 1.85612 0.00400 0.00334 0.00652 0.00961 1.86573 A26 1.92979 -0.00380 -0.00278 -0.01562 -0.01846 1.91133 A27 1.87374 0.00030 0.00019 0.01039 0.01064 1.88438 A28 1.81631 -0.00272 -0.00215 -0.00845 -0.01113 1.80518 A29 1.93698 0.00606 0.00455 0.00753 0.01152 1.94850 A30 1.96824 -0.00278 -0.00191 -0.01168 -0.01345 1.95479 A31 1.99262 -0.00687 -0.00495 -0.02776 -0.03235 1.96027 A32 1.89809 0.00166 0.00117 0.00373 0.00501 1.90310 A33 1.85436 0.00420 0.00298 0.03425 0.03726 1.89162 A34 1.81069 -0.00058 -0.00046 -0.00980 -0.01092 1.79977 A35 1.96613 -0.00157 -0.00114 -0.00538 -0.00649 1.95965 A36 1.90388 -0.00073 -0.00054 -0.00462 -0.00498 1.89890 A37 1.99070 0.00166 0.00123 -0.00100 0.00062 1.99132 A38 1.90697 -0.00252 -0.00172 -0.00679 -0.00873 1.89823 A39 1.88343 0.00339 0.00238 0.02563 0.02794 1.91137 A40 1.98868 0.00394 0.00278 0.00523 0.00825 1.99692 A41 1.81011 0.00424 0.00329 -0.00319 -0.00040 1.80971 A42 1.91553 -0.00219 -0.00152 -0.00040 -0.00193 1.91359 A43 1.94547 -0.00889 -0.00683 -0.01578 -0.02252 1.92295 A44 1.90931 -0.00107 -0.00060 -0.00861 -0.00923 1.90008 A45 1.89084 0.00426 0.00309 0.02454 0.02781 1.91865 A46 2.08533 -0.01351 -0.00970 -0.01981 -0.02958 2.05575 A47 2.09854 0.00913 0.00646 0.01508 0.02145 2.12000 A48 2.09929 0.00436 0.00324 0.00459 0.00774 2.10703 A49 2.14772 -0.00648 -0.00392 -0.00556 -0.00945 2.13827 A50 1.83872 0.00205 0.00175 -0.00207 -0.00039 1.83833 A51 1.84226 -0.00113 0.00100 -0.00662 -0.00565 1.83661 A52 2.20010 0.00001 -0.00066 0.00180 0.00114 2.20124 A53 2.24067 0.00111 -0.00035 0.00470 0.00435 2.24502 A54 1.83363 0.00665 0.00462 0.01395 0.01858 1.85220 A55 1.85083 0.00396 0.00268 0.00864 0.01133 1.86216 A56 2.11603 0.00205 0.00750 -0.02750 -0.02001 2.09602 A57 2.10517 -0.01063 -0.00240 -0.04838 -0.05078 2.05438 A58 1.88368 -0.00669 -0.00536 -0.01073 -0.01638 1.86730 A59 2.20796 -0.00544 0.00180 -0.02663 -0.02483 2.18313 A60 1.90582 -0.00026 0.00080 -0.01874 -0.02138 1.88444 A61 1.90112 0.01077 0.00896 0.02557 0.03469 1.93581 A62 1.91208 -0.01949 -0.01448 -0.03986 -0.05654 1.85554 A63 1.91872 0.01588 0.01154 0.03874 0.05048 1.96920 A64 1.88057 -0.02177 -0.01553 -0.04346 -0.06116 1.81941 A65 1.94518 0.01426 0.00896 0.03585 0.04578 1.99097 D1 0.03895 -0.00092 -0.00068 -0.01289 -0.01361 0.02534 D2 -3.09546 0.00045 0.00022 0.00946 0.00967 -3.08579 D3 -3.10265 -0.00098 -0.00070 -0.01432 -0.01499 -3.11764 D4 0.04614 0.00038 0.00021 0.00803 0.00829 0.05442 D5 -0.00413 0.00048 0.00033 0.00766 0.00810 0.00396 D6 3.13746 0.00054 0.00035 0.00909 0.00951 -3.13622 D7 0.00272 -0.00110 -0.00084 -0.01700 -0.01786 -0.01514 D8 -3.13518 -0.00083 -0.00063 -0.01318 -0.01373 3.13428 D9 0.00375 0.00100 0.00075 0.01534 0.01614 0.01989 D10 -3.12052 0.00123 0.00089 0.02293 0.02386 -3.09666 D11 3.14159 0.00075 0.00055 0.01153 0.01212 -3.12948 D12 0.01731 0.00098 0.00069 0.01911 0.01985 0.03716 D13 -3.11547 0.00280 0.00239 0.04962 0.05194 -3.06353 D14 1.09347 -0.00008 -0.00001 0.04640 0.04641 1.13988 D15 -0.96693 0.00028 0.00039 0.03593 0.03627 -0.93067 D16 -0.99050 0.00070 0.00104 0.03580 0.03671 -0.95378 D17 -3.06474 -0.00218 -0.00137 0.03259 0.03119 -3.03356 D18 1.15804 -0.00182 -0.00096 0.02211 0.02104 1.17908 D19 1.03628 0.00272 0.00166 0.05280 0.05454 1.09082 D20 -1.03797 -0.00016 -0.00074 0.04958 0.04901 -0.98895 D21 -3.09837 0.00020 -0.00034 0.03910 0.03887 -3.05950 D22 -3.11061 -0.00066 -0.00060 -0.00131 -0.00186 -3.11246 D23 1.07177 0.00074 0.00070 0.00443 0.00502 1.07679 D24 -1.00910 0.00006 -0.00021 0.00481 0.00466 -1.00444 D25 0.01117 0.00008 0.00002 0.00145 0.00150 0.01266 D26 -3.12285 -0.00008 -0.00007 -0.00222 -0.00232 -3.12517 D27 -3.13862 -0.00002 -0.00005 0.00084 0.00084 -3.13777 D28 0.01055 -0.00017 -0.00015 -0.00283 -0.00298 0.00758 D29 0.02185 -0.00024 -0.00018 -0.00614 -0.00639 0.01546 D30 -3.12577 -0.00005 0.00001 -0.00270 -0.00267 -3.12844 D31 -3.10916 -0.00020 -0.00013 -0.00545 -0.00571 -3.11487 D32 0.02639 -0.00000 0.00005 -0.00201 -0.00198 0.02441 D33 -0.00804 0.00071 0.00055 0.01180 0.01243 0.00439 D34 3.12364 0.00069 0.00052 0.01119 0.01184 3.13549 D35 -0.04143 0.00067 0.00054 0.00827 0.00867 -0.03276 D36 3.09297 -0.00067 -0.00036 -0.01404 -0.01437 3.07860 D37 3.09036 0.00093 0.00070 0.01312 0.01367 3.10403 D38 -0.05842 -0.00042 -0.00020 -0.00919 -0.00937 -0.06779 D39 -0.00846 -0.00049 -0.00036 -0.00713 -0.00740 -0.01586 D40 3.11527 -0.00074 -0.00051 -0.01500 -0.01543 3.09984 D41 -3.14119 -0.00079 -0.00056 -0.01155 -0.01197 3.13003 D42 -0.01745 -0.00104 -0.00070 -0.01941 -0.02000 -0.03746 D43 -0.02627 0.00014 0.00012 0.00195 0.00214 -0.02414 D44 3.12126 -0.00007 -0.00005 -0.00150 -0.00155 3.11971 D45 -2.25061 0.00076 0.00050 0.04827 0.04869 -2.20193 D46 1.88164 0.00738 0.00529 0.08282 0.08815 1.96979 D47 -0.19661 -0.00031 -0.00037 0.04174 0.04146 -0.15515 D48 -0.13133 -0.00099 -0.00080 0.04175 0.04106 -0.09027 D49 -2.28227 0.00564 0.00398 0.07630 0.08052 -2.20174 D50 1.92267 -0.00206 -0.00168 0.03523 0.03383 1.95650 D51 1.89745 -0.00032 -0.00010 0.04974 0.04948 1.94693 D52 -0.25348 0.00631 0.00469 0.08428 0.08895 -0.16454 D53 -2.33173 -0.00139 -0.00098 0.04321 0.04226 -2.28948 D54 2.65173 0.00218 0.00155 -0.00824 -0.00679 2.64493 D55 0.51455 0.00107 0.00080 -0.00981 -0.00924 0.50530 D56 -1.55154 0.00327 0.00221 -0.00023 0.00187 -1.54967 D57 -0.25962 0.00003 -0.00001 -0.05622 -0.05589 -0.31551 D58 -2.42100 -0.00072 -0.00056 -0.04539 -0.04585 -2.46685 D59 1.77121 -0.00348 -0.00246 -0.07105 -0.07344 1.69777 D60 1.85456 0.00180 0.00133 -0.06830 -0.06658 1.78798 D61 -0.30682 0.00104 0.00078 -0.05747 -0.05655 -0.36337 D62 -2.39779 -0.00172 -0.00112 -0.08313 -0.08414 -2.48193 D63 -2.36150 0.00393 0.00281 -0.03989 -0.03672 -2.39822 D64 1.76030 0.00318 0.00226 -0.02905 -0.02669 1.73362 D65 -0.33067 0.00042 0.00036 -0.05471 -0.05427 -0.38494 D66 -1.05512 -0.00308 -0.00230 -0.03804 -0.04090 -1.09601 D67 -3.10100 0.00070 0.00051 -0.01412 -0.01355 -3.11455 D68 1.09033 -0.00017 -0.00007 -0.02575 -0.02533 1.06501 D69 2.68499 -0.00216 -0.00177 0.03727 0.03557 2.72056 D70 0.56674 0.00371 0.00286 0.05586 0.05892 0.62566 D71 -1.45042 -0.00240 -0.00171 0.02945 0.02791 -1.42251 D72 -1.45292 -0.00355 -0.00279 0.02327 0.02047 -1.43245 D73 2.71202 0.00233 0.00185 0.04186 0.04382 2.75584 D74 0.69486 -0.00379 -0.00273 0.01545 0.01281 0.70767 D75 0.65633 0.00010 -0.00015 0.05060 0.05048 0.70680 D76 -1.46192 0.00597 0.00449 0.06919 0.07383 -1.38809 D77 2.80411 -0.00014 -0.00009 0.04278 0.04281 2.84692 D78 -3.13010 0.00102 0.00074 0.03465 0.03516 -3.09494 D79 1.09496 0.00174 0.00129 0.05205 0.05356 1.14852 D80 -1.02734 0.00142 0.00097 0.04284 0.04381 -0.98354 D81 1.54375 -0.00081 -0.00048 0.00633 0.00600 1.54976 D82 -1.57656 -0.00050 -0.00032 0.01576 0.01565 -1.56090 D83 -2.69818 0.00106 0.00086 -0.00529 -0.00475 -2.70292 D84 0.46470 0.00137 0.00101 0.00414 0.00490 0.46960 D85 -0.60742 0.00006 -0.00002 0.00969 0.00973 -0.59768 D86 2.55546 0.00037 0.00013 0.01912 0.01938 2.57484 D87 -0.68123 -0.00139 -0.00102 -0.02764 -0.02856 -0.70980 D88 -2.82820 -0.00394 -0.00274 -0.02332 -0.02610 -2.85430 D89 1.35334 0.00007 0.00018 -0.01892 -0.01850 1.33484 D90 0.93139 -0.02062 -0.01538 -0.04085 -0.05534 0.87605 D91 3.02697 0.00500 0.00417 0.01042 0.01494 3.04191 D92 -1.12440 0.01719 0.01200 0.04583 0.05660 -1.06780 D93 1.28367 0.02111 0.01613 0.05110 0.06634 1.35001 D94 -0.80105 -0.00151 -0.00192 0.00788 0.00545 -0.79560 D95 -2.92401 -0.01487 -0.01033 -0.03203 -0.04096 -2.96497 D96 3.09741 -0.00952 -0.00693 -0.02311 -0.02769 3.06973 D97 1.02591 0.01432 0.01043 0.04686 0.05497 1.08089 D98 -1.08052 0.00019 0.00062 0.00550 0.00608 -1.07443 Item Value Threshold Converged? Maximum Force 0.101193 0.002500 NO RMS Force 0.015950 0.001667 NO Maximum Displacement 0.327908 0.010000 NO RMS Displacement 0.057054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.427546 0.000000 3 C 5.431432 5.983302 0.000000 4 C 2.713364 2.135395 6.283946 0.000000 5 C 2.322379 2.174723 4.889574 1.394458 0.000000 6 C 2.341096 3.559020 7.094827 1.439796 2.435278 7 C 5.361675 4.793314 1.528478 5.521416 4.177985 8 C 5.888496 4.752620 2.564195 5.723462 4.492153 9 C 5.143026 3.390697 3.601797 4.469237 3.413715 10 C 4.496744 2.511706 3.607360 3.631496 2.525831 11 N 1.352359 3.519878 4.359867 2.399962 1.360055 12 N 1.297277 4.455454 6.643234 2.388130 2.710694 13 N 4.056164 1.323577 6.845633 1.361976 2.249294 14 N 3.643683 1.375839 4.654246 2.218276 1.361111 15 O 7.238380 5.472962 3.507370 6.793595 5.648691 16 O 6.240298 3.572308 4.876458 5.066309 4.302685 17 O 6.551969 8.289413 3.790015 8.064133 6.849882 18 O 5.291521 7.762569 3.040568 7.241262 5.996393 19 O 3.449227 4.249875 8.316814 2.347187 3.575053 20 O 7.470008 8.972075 3.197435 8.969894 7.616620 21 O 4.200903 3.640004 2.429971 4.182428 2.850987 22 O 5.559791 6.502982 1.384193 6.632752 5.275137 23 P 6.157399 7.843033 2.591486 7.691819 6.376747 24 H 1.049848 5.414667 5.422509 3.763096 3.261529 25 H 5.475966 1.059329 6.424977 3.159275 3.192566 26 H 6.444233 6.825757 1.097546 7.264600 5.875417 27 H 4.763955 5.895413 1.098064 5.904028 4.533302 28 H 6.195884 5.191424 2.160953 6.154610 4.873120 29 H 6.021493 5.477851 2.589158 6.192344 4.953492 30 H 4.552784 3.560459 3.787042 4.162034 3.141574 31 H 5.415840 2.684191 4.155141 4.239920 3.328207 32 H 2.047483 4.023814 3.424049 3.293361 2.047247 33 H 7.729385 6.323784 3.321104 7.538127 6.318580 34 H 6.006769 2.999704 5.536268 4.517816 3.993174 35 H 6.014300 7.889331 4.086914 7.532329 6.401739 36 H 5.843698 8.618863 3.888190 7.977637 6.779174 6 7 8 9 10 6 C 0.000000 7 C 6.570985 0.000000 8 C 6.854676 1.553502 0.000000 9 C 5.679826 2.428272 1.540075 0.000000 10 C 4.918160 2.300359 2.414809 1.542961 0.000000 11 N 2.787115 4.085182 4.614963 3.881949 3.165535 12 N 1.372496 6.416127 6.836373 5.878774 5.188814 13 N 2.561481 5.821730 5.848193 4.458602 3.631126 14 N 3.570813 3.573263 3.709089 2.509365 1.441391 15 O 8.029513 2.464135 1.423791 2.462558 3.279530 16 O 6.360186 3.611738 2.456970 1.417566 2.485165 17 O 8.477883 4.801530 6.233751 7.032094 6.395339 18 O 7.505726 4.383608 5.457830 6.150225 5.892147 19 O 1.228185 7.746664 7.974743 6.719328 5.972319 20 O 9.510101 4.584505 5.620911 6.794178 6.695520 21 O 5.234301 1.436124 2.402676 2.335516 1.425737 22 O 7.331559 2.411144 3.786995 4.683087 4.287246 23 P 8.179001 3.895728 5.149333 6.076543 5.737569 24 H 3.285057 5.643384 6.257960 5.722167 5.173733 25 H 4.555087 5.083037 4.895713 3.564198 2.820723 26 H 8.106999 2.142158 2.739850 4.077597 4.368361 27 H 6.572901 2.145642 2.806742 3.565428 3.721804 28 H 7.275627 1.097573 2.181053 3.104975 2.773211 29 H 7.188843 2.212994 1.098097 2.163568 3.269262 30 H 5.199878 2.974121 2.160456 1.098089 2.162490 31 H 5.605612 2.686275 2.824149 2.173835 1.098100 32 H 3.771659 3.343246 4.030013 3.610756 2.984578 33 H 8.723100 2.620170 1.935413 3.280872 3.998878 34 H 5.805606 4.281227 3.280656 1.936997 2.682109 35 H 7.871700 4.924010 6.406617 7.015717 6.214864 36 H 8.126588 5.283292 6.290966 7.000439 6.798464 11 12 13 14 15 11 N 0.000000 12 N 2.337240 0.000000 13 N 3.535604 3.712831 0.000000 14 N 2.481748 4.054509 2.249144 0.000000 15 O 5.932134 8.134357 6.694420 4.652299 0.000000 16 O 5.035749 6.790388 4.697154 3.211440 2.660870 17 O 5.985906 7.726867 8.866821 7.033046 6.994627 18 O 4.877387 6.566033 8.223207 6.408919 6.533809 19 O 4.014396 2.261782 3.023883 4.565434 9.099451 20 O 6.760947 8.753418 9.715500 7.628244 6.223739 21 O 2.880620 5.159380 4.551857 2.351166 3.466322 22 O 4.618179 6.785460 7.279137 5.184695 4.609847 23 P 5.482490 7.420300 8.493638 6.504997 5.972570 24 H 2.053836 2.028950 5.102974 4.514853 7.649489 25 H 4.509748 5.507194 2.106536 2.148067 5.349232 26 H 5.385522 7.660021 7.759417 5.538705 3.358080 27 H 3.819717 6.003167 6.611308 4.535574 4.006450 28 H 4.906757 7.206672 6.309513 4.111196 2.469659 29 H 4.866289 7.026550 6.456759 4.389122 2.054035 30 H 3.431206 5.283201 4.371237 2.633985 3.302487 31 H 4.106123 6.020809 3.947218 2.075345 3.228313 32 H 0.985706 3.221577 4.296080 2.772810 5.379309 33 H 6.444673 8.715948 7.530640 5.409848 0.973902 34 H 4.898995 6.382789 4.012765 2.947741 3.623096 35 H 5.536384 7.123418 8.368761 6.685174 7.252213 36 H 5.590808 7.090574 9.019045 7.271463 7.355192 16 17 18 19 20 16 O 0.000000 17 O 8.349101 0.000000 18 O 7.545413 2.477017 0.000000 19 O 7.250616 9.614506 8.681244 0.000000 20 O 8.030860 2.469466 2.503031 10.721110 0.000000 21 O 3.600303 4.978959 4.548592 6.397248 5.362724 22 O 5.978860 2.451353 2.422975 8.541573 2.521608 23 P 7.404791 1.527866 1.534464 9.375427 1.469887 24 H 6.917072 6.180351 4.729353 4.289335 7.071263 25 H 3.373931 8.866940 8.481396 5.129782 9.466063 26 H 5.192221 4.214374 3.510950 9.326106 2.959621 27 H 4.912259 4.170598 2.733238 7.796839 3.570721 28 H 4.031190 4.819221 4.934513 8.417608 4.703509 29 H 3.028594 6.377878 5.239758 8.323136 5.427705 30 H 2.062810 7.189027 5.952963 6.246349 6.905169 31 H 2.629474 6.757181 6.603977 6.569245 7.128111 32 H 4.918761 5.145062 3.979190 4.998270 5.786485 33 H 3.619583 6.664463 6.304210 9.834494 5.652509 34 H 0.974200 8.876750 8.014498 6.591971 8.727888 35 H 8.345851 0.939007 2.717269 8.967409 3.336578 36 H 8.390287 2.869035 0.936392 9.271902 2.720779 21 22 23 24 25 21 O 0.000000 22 O 2.904407 0.000000 23 P 4.333331 1.535230 0.000000 24 H 4.640168 5.444076 5.786359 0.000000 25 H 4.110415 6.995194 8.416636 6.450038 0.000000 26 H 3.360315 2.036482 2.893250 6.395706 7.172308 27 H 2.640084 2.046018 2.877143 4.666286 6.464593 28 H 2.059025 2.633591 4.125706 6.507290 5.319949 29 H 3.106921 3.959864 5.108955 6.259703 5.714248 30 H 2.732253 4.907255 6.150913 5.084043 3.958003 31 H 2.075072 4.718329 6.229340 6.126979 2.616675 32 H 2.309700 3.674874 4.536144 2.345231 4.914448 33 H 3.881996 4.363737 5.606126 8.034678 6.243277 34 H 3.970532 6.577056 7.991326 6.777944 2.780438 35 H 4.827473 2.753470 2.157505 5.662853 8.515193 36 H 5.472023 3.292653 2.137187 5.153600 9.366266 26 27 28 29 30 26 H 0.000000 27 H 1.778573 0.000000 28 H 2.520446 3.056120 0.000000 29 H 2.539684 2.538337 2.988234 0.000000 30 H 4.309540 3.421048 3.868672 2.286949 0.000000 31 H 4.812982 4.503324 2.723707 3.850394 3.056114 32 H 4.457972 2.878894 4.206906 4.225206 3.230189 33 H 2.898349 3.955273 2.474090 2.276023 4.018860 34 H 5.967665 5.464302 4.750756 3.804133 2.265535 35 H 4.706564 4.380187 4.980649 6.632629 7.147146 36 H 4.221475 3.523574 5.831001 5.980404 6.737708 31 32 33 34 35 31 H 0.000000 32 H 3.950693 0.000000 33 H 3.961432 5.778719 0.000000 34 H 2.873325 4.974712 4.582757 0.000000 35 H 6.585957 4.787333 7.037675 8.785202 0.000000 36 H 7.532201 4.740456 7.079346 8.854550 3.156552 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.916419 -2.553055 -0.852334 2 6 0 3.380083 1.182775 1.019677 3 6 0 -2.412777 0.695099 -0.396252 4 6 0 3.656039 -0.795325 0.264110 5 6 0 2.307249 -0.476283 0.110846 6 6 0 4.110069 -2.087409 -0.180173 7 6 0 -1.338026 1.559532 0.262467 8 6 0 -0.800713 2.668355 -0.683670 9 6 0 0.723145 2.446153 -0.665964 10 6 0 0.937402 1.588929 0.598943 11 7 0 1.430272 -1.363596 -0.430762 12 7 0 3.160994 -2.902748 -0.744286 13 7 0 4.307750 0.257756 0.830919 14 7 0 2.136757 0.789660 0.580890 15 8 0 -1.162876 3.967903 -0.228483 16 8 0 1.444268 3.666593 -0.666935 17 8 0 -4.218229 -2.108330 1.405232 18 8 0 -3.359096 -2.147017 -0.917699 19 8 0 5.275325 -2.460596 -0.073640 20 8 0 -5.295324 -0.685317 -0.301567 21 8 0 -0.213405 0.748081 0.635597 22 8 0 -2.947796 -0.220639 0.493225 23 15 0 -4.020666 -1.263058 0.147909 24 1 0 1.232166 -3.219236 -1.288431 25 1 0 3.570173 2.129707 1.454838 26 1 0 -3.205073 1.357362 -0.768117 27 1 0 -1.965009 0.179478 -1.256126 28 1 0 -1.741207 2.019113 1.174003 29 1 0 -1.168605 2.546313 -1.711084 30 1 0 1.004530 1.853159 -1.546293 31 1 0 0.955875 2.236983 1.485231 32 1 0 0.469378 -1.151245 -0.487383 33 1 0 -2.135897 4.001526 -0.252666 34 1 0 2.389532 3.433084 -0.698794 35 1 0 -3.502043 -2.603249 1.757178 36 1 0 -3.900524 -2.762694 -1.370058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3281531 0.1445868 0.1067935 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2233.7946674380 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.02764448 A.U. after 13 cycles Convg = 0.4977D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.070289049 RMS 0.010454247 Step number 3 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00305 0.00945 0.01202 0.01334 Eigenvalues --- 0.01344 0.01803 0.02255 0.02275 0.02343 Eigenvalues --- 0.02352 0.02403 0.02407 0.02478 0.02562 Eigenvalues --- 0.02623 0.02858 0.02904 0.03045 0.03685 Eigenvalues --- 0.04281 0.04899 0.05057 0.05077 0.05262 Eigenvalues --- 0.05348 0.05364 0.05474 0.05528 0.05923 Eigenvalues --- 0.06016 0.06083 0.06166 0.07688 0.08499 Eigenvalues --- 0.10338 0.11703 0.13351 0.14007 0.14549 Eigenvalues --- 0.14819 0.14931 0.15455 0.15806 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16295 Eigenvalues --- 0.16834 0.19015 0.20088 0.21865 0.22035 Eigenvalues --- 0.22319 0.22653 0.23624 0.24372 0.24725 Eigenvalues --- 0.24986 0.24998 0.25007 0.25050 0.25730 Eigenvalues --- 0.27343 0.27878 0.28024 0.34005 0.34116 Eigenvalues --- 0.34164 0.34194 0.34199 0.34231 0.38129 Eigenvalues --- 0.38665 0.39603 0.39981 0.41168 0.41535 Eigenvalues --- 0.44218 0.45526 0.49062 0.49806 0.51053 Eigenvalues --- 0.51350 0.51553 0.53357 0.54187 0.55826 Eigenvalues --- 0.56786 0.60052 0.60599 0.61962 0.65526 Eigenvalues --- 0.74731 0.77318 0.82441 0.94355 0.95953 Eigenvalues --- 0.99962 1.021081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.697 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.71233 -1.71233 Cosine: 0.697 > 0.500 Length: 1.432 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.10913758 RMS(Int)= 0.00321730 Iteration 2 RMS(Cart)= 0.00583912 RMS(Int)= 0.00060213 Iteration 3 RMS(Cart)= 0.00001503 RMS(Int)= 0.00060207 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55559 0.02084 0.01957 0.00350 0.02311 2.57870 R2 2.45150 -0.00378 -0.00472 -0.00410 -0.00881 2.44269 R3 1.98392 0.02926 0.03003 0.00456 0.03458 2.01851 R4 2.50120 -0.01282 -0.01690 -0.00276 -0.01969 2.48151 R5 2.59996 0.01303 0.01504 0.00334 0.01841 2.61837 R6 2.00184 0.01708 0.02130 0.00034 0.02164 2.02348 R7 2.88840 -0.00630 -0.01530 -0.00015 -0.01545 2.87295 R8 2.61575 0.02700 0.02640 0.01086 0.03726 2.65301 R9 2.07406 0.00072 0.00094 -0.00063 0.00032 2.07438 R10 2.07504 0.00069 0.00089 -0.00114 -0.00025 2.07479 R11 2.63514 -0.00387 -0.00681 -0.00510 -0.01192 2.62323 R12 2.72082 0.02247 0.02629 0.00052 0.02677 2.74759 R13 2.57376 0.01385 0.01383 0.00395 0.01773 2.59150 R14 2.57013 0.00991 0.00807 0.00262 0.01073 2.58086 R15 2.57213 0.00778 0.00820 0.00322 0.01146 2.58359 R16 2.59364 0.03444 0.03220 0.01054 0.04271 2.63635 R17 2.32093 -0.00242 -0.00307 -0.00498 -0.00805 2.31289 R18 2.93569 0.00153 0.00326 0.00683 0.00990 2.94559 R19 2.71388 0.00290 0.00386 0.00290 0.00700 2.72088 R20 2.07411 0.00043 0.00103 -0.00063 0.00039 2.07450 R21 2.91032 0.00012 0.00129 0.00386 0.00480 2.91512 R22 2.69058 -0.00429 -0.00324 -0.00968 -0.01292 2.67766 R23 2.07510 0.00106 0.00222 -0.00063 0.00159 2.07669 R24 2.91577 -0.00002 -0.00038 -0.00262 -0.00315 2.91262 R25 2.67881 -0.00633 -0.00716 -0.00750 -0.01466 2.66415 R26 2.07509 0.00117 0.00220 0.00022 0.00242 2.07751 R27 2.72383 0.00268 0.00349 0.00242 0.00591 2.72974 R28 2.69425 -0.00253 -0.00700 0.00089 -0.00559 2.68866 R29 2.07511 0.00039 0.00102 -0.00006 0.00096 2.07607 R30 1.86271 0.02545 0.02169 0.00144 0.02313 1.88585 R31 1.84041 -0.00341 -0.00478 0.00084 -0.00394 1.83647 R32 1.84097 -0.00242 -0.00319 0.00008 -0.00311 1.83786 R33 2.88725 0.06367 0.04382 0.00984 0.05366 2.94091 R34 1.77447 0.03326 0.02329 0.00335 0.02664 1.80111 R35 2.89972 0.07029 0.04714 0.01557 0.06271 2.96243 R36 1.76953 0.03456 0.02307 0.00704 0.03011 1.79964 R37 2.77768 0.01104 0.01026 -0.00670 0.00356 2.78125 R38 2.90116 0.05665 0.04037 0.01318 0.05355 2.95471 A1 2.16036 0.00848 0.02582 -0.00515 0.02074 2.18110 A2 2.04127 -0.00753 -0.02648 0.00092 -0.02560 2.01567 A3 2.08155 -0.00095 0.00066 0.00423 0.00486 2.08641 A4 1.96948 0.00026 0.00343 -0.00046 0.00286 1.97234 A5 2.16222 0.00400 0.01337 0.00640 0.01970 2.18191 A6 2.15146 -0.00426 -0.01682 -0.00575 -0.02263 2.12883 A7 1.94873 -0.00729 -0.02398 -0.00121 -0.02514 1.92358 A8 1.88846 0.00262 0.00977 0.00644 0.01600 1.90446 A9 1.89264 0.00290 0.01592 -0.00437 0.01131 1.90395 A10 1.91547 0.00166 -0.00318 0.00839 0.00535 1.92082 A11 1.92854 0.00173 0.00178 -0.00890 -0.00699 1.92156 A12 1.88850 -0.00144 0.00097 -0.00015 0.00047 1.88897 A13 2.06738 0.00405 0.00969 0.00191 0.01158 2.07895 A14 1.90887 0.00100 0.00194 0.00019 0.00208 1.91095 A15 2.30690 -0.00505 -0.01164 -0.00201 -0.01361 2.29328 A16 2.11554 0.00677 0.01296 -0.00080 0.01219 2.12772 A17 1.87130 -0.00191 -0.00056 0.00092 0.00035 1.87165 A18 2.29635 -0.00486 -0.01239 -0.00010 -0.01254 2.28381 A19 2.02849 -0.00852 -0.01631 -0.00284 -0.01920 2.00928 A20 2.14730 0.00492 0.01370 0.00250 0.01623 2.16353 A21 2.10739 0.00361 0.00262 0.00033 0.00298 2.11037 A22 1.96535 0.00163 0.00269 0.01144 0.01483 1.98018 A23 1.92096 -0.00197 -0.01055 0.00167 -0.00845 1.91251 A24 1.91392 0.00084 0.00649 -0.00424 0.00207 1.91599 A25 1.86573 0.00124 0.00785 -0.00550 0.00132 1.86705 A26 1.91133 -0.00199 -0.01507 0.00428 -0.01087 1.90046 A27 1.88438 0.00019 0.00869 -0.00844 0.00048 1.88486 A28 1.80518 -0.00129 -0.00908 0.00067 -0.01038 1.79480 A29 1.94850 0.00326 0.00940 -0.00500 0.00385 1.95235 A30 1.95479 -0.00154 -0.01098 0.00774 -0.00261 1.95218 A31 1.96027 -0.00414 -0.02640 -0.00238 -0.02803 1.93224 A32 1.90310 0.00112 0.00409 0.00841 0.01310 1.91620 A33 1.89162 0.00229 0.03041 -0.00843 0.02180 1.91341 A34 1.79977 -0.00028 -0.00891 -0.00484 -0.01578 1.78400 A35 1.95965 -0.00066 -0.00530 0.00705 0.00227 1.96191 A36 1.89890 -0.00050 -0.00407 0.00060 -0.00318 1.89572 A37 1.99132 0.00105 0.00050 0.00498 0.00648 1.99780 A38 1.89823 -0.00171 -0.00713 -0.00470 -0.01199 1.88624 A39 1.91137 0.00185 0.02280 -0.00343 0.01906 1.93042 A40 1.99692 0.00215 0.00673 0.00059 0.00794 2.00486 A41 1.80971 0.00226 -0.00032 -0.00575 -0.00726 1.80245 A42 1.91359 -0.00138 -0.00158 -0.00297 -0.00453 1.90906 A43 1.92295 -0.00447 -0.01839 0.01092 -0.00708 1.91586 A44 1.90008 -0.00062 -0.00754 0.00066 -0.00703 1.89305 A45 1.91865 0.00222 0.02270 -0.00388 0.01919 1.93785 A46 2.05575 -0.00730 -0.02414 0.00398 -0.02033 2.03542 A47 2.12000 0.00501 0.01751 -0.00260 0.01460 2.13459 A48 2.10703 0.00225 0.00632 -0.00182 0.00420 2.11124 A49 2.13827 -0.00347 -0.00772 0.00301 -0.00471 2.13356 A50 1.83833 0.00145 -0.00032 0.00089 0.00043 1.83876 A51 1.83661 -0.00080 -0.00462 -0.00081 -0.00558 1.83103 A52 2.20124 -0.00038 0.00093 -0.00229 -0.00158 2.19966 A53 2.24502 0.00116 0.00355 0.00240 0.00571 2.25073 A54 1.85220 0.00419 0.01516 0.00164 0.01680 1.86900 A55 1.86216 0.00216 0.00924 -0.00167 0.00758 1.86973 A56 2.09602 -0.00158 -0.01633 -0.02570 -0.04203 2.05399 A57 2.05438 -0.00722 -0.04145 -0.00933 -0.05078 2.00360 A58 1.86730 -0.00264 -0.01337 0.01041 -0.00398 1.86332 A59 2.18313 -0.00565 -0.02027 -0.01411 -0.03437 2.14876 A60 1.88444 -0.00042 -0.01745 0.00685 -0.01425 1.87019 A61 1.93581 0.00589 0.02832 -0.00645 0.02213 1.95794 A62 1.85554 -0.01178 -0.04615 0.00777 -0.04075 1.81479 A63 1.96920 0.00772 0.04121 -0.01493 0.02656 1.99576 A64 1.81941 -0.01251 -0.04992 0.01018 -0.04211 1.77730 A65 1.99097 0.00880 0.03737 -0.00096 0.03737 2.02833 D1 0.02534 -0.00067 -0.01111 -0.00489 -0.01606 0.00927 D2 -3.08579 0.00046 0.00789 0.01177 0.01971 -3.06607 D3 -3.11764 -0.00068 -0.01224 -0.00511 -0.01736 -3.13500 D4 0.05442 0.00045 0.00676 0.01154 0.01842 0.07285 D5 0.00396 0.00039 0.00661 0.00311 0.00985 0.01382 D6 -3.13622 0.00040 0.00776 0.00334 0.01121 -3.12500 D7 -0.01514 0.00000 -0.01458 0.03864 0.02403 0.00889 D8 3.13428 -0.00028 -0.01120 0.01221 0.00059 3.13488 D9 0.01989 -0.00001 0.01317 -0.03713 -0.02391 -0.00402 D10 -3.09666 0.00053 0.01948 -0.00916 0.01022 -3.08644 D11 -3.12948 0.00031 0.00990 -0.01083 -0.00107 -3.13055 D12 0.03716 0.00085 0.01620 0.01714 0.03306 0.07022 D13 -3.06353 0.00075 0.04240 -0.11696 -0.07487 -3.13840 D14 1.13988 -0.00054 0.03788 -0.11859 -0.08038 1.05950 D15 -0.93067 -0.00008 0.02960 -0.10668 -0.07712 -1.00778 D16 -0.95378 0.00001 0.02997 -0.10305 -0.07354 -1.02732 D17 -3.03356 -0.00127 0.02546 -0.10468 -0.07905 -3.11261 D18 1.17908 -0.00082 0.01718 -0.09277 -0.07578 1.10330 D19 1.09082 0.00130 0.04452 -0.10208 -0.05770 1.03312 D20 -0.98895 0.00001 0.04001 -0.10371 -0.06321 -1.05217 D21 -3.05950 0.00047 0.03173 -0.09180 -0.05994 -3.11945 D22 -3.11246 0.00010 -0.00151 0.01739 0.01583 -3.09663 D23 1.07679 0.00041 0.00410 0.00451 0.00849 1.08528 D24 -1.00444 0.00007 0.00380 0.00494 0.00891 -0.99553 D25 0.01266 0.00005 0.00122 -0.00107 0.00010 0.01276 D26 -3.12517 -0.00013 -0.00190 -0.00506 -0.00708 -3.13225 D27 -3.13777 0.00015 0.00069 0.00695 0.00771 -3.13006 D28 0.00758 -0.00002 -0.00243 0.00296 0.00053 0.00811 D29 0.01546 -0.00021 -0.00522 -0.00091 -0.00619 0.00927 D30 -3.12844 -0.00008 -0.00218 -0.00315 -0.00528 -3.13373 D31 -3.11487 -0.00041 -0.00466 -0.01114 -0.01590 -3.13077 D32 0.02441 -0.00027 -0.00162 -0.01338 -0.01499 0.00942 D33 0.00439 0.00004 0.01015 -0.02483 -0.01470 -0.01031 D34 3.13549 0.00024 0.00967 -0.01529 -0.00565 3.12984 D35 -0.03276 0.00040 0.00707 0.00369 0.01061 -0.02214 D36 3.07860 -0.00067 -0.01173 -0.01285 -0.02445 3.05415 D37 3.10403 0.00064 0.01116 0.00879 0.01973 3.12377 D38 -0.06779 -0.00043 -0.00765 -0.00775 -0.01533 -0.08313 D39 -0.01586 0.00007 -0.00604 0.01935 0.01324 -0.00262 D40 3.09984 -0.00051 -0.01260 -0.00967 -0.02241 3.07743 D41 3.13003 -0.00016 -0.00977 0.01479 0.00510 3.13514 D42 -0.03746 -0.00075 -0.01633 -0.01422 -0.03054 -0.06800 D43 -0.02414 0.00010 0.00175 -0.00007 0.00178 -0.02235 D44 3.11971 -0.00004 -0.00126 0.00211 0.00089 3.12059 D45 -2.20193 0.00034 0.03974 0.04396 0.08352 -2.11841 D46 1.96979 0.00438 0.07196 0.04898 0.12103 2.09082 D47 -0.15515 0.00017 0.03384 0.05795 0.09173 -0.06342 D48 -0.09027 -0.00029 0.03351 0.04927 0.08293 -0.00735 D49 -2.20174 0.00374 0.06573 0.05429 0.12044 -2.08130 D50 1.95650 -0.00046 0.02762 0.06326 0.09114 2.04765 D51 1.94693 -0.00043 0.04039 0.03851 0.07861 2.02554 D52 -0.16454 0.00361 0.07261 0.04352 0.11612 -0.04842 D53 -2.28948 -0.00059 0.03449 0.05250 0.08682 -2.20265 D54 2.64493 0.00188 -0.00555 -0.02073 -0.02655 2.61838 D55 0.50530 0.00029 -0.00755 -0.03222 -0.04042 0.46489 D56 -1.54967 0.00187 0.00153 -0.03000 -0.02865 -1.57831 D57 -0.31551 0.00018 -0.04562 -0.04559 -0.09064 -0.40615 D58 -2.46685 -0.00055 -0.03743 -0.05238 -0.08961 -2.55646 D59 1.69777 -0.00211 -0.05995 -0.05304 -0.11299 1.58478 D60 1.78798 0.00114 -0.05435 -0.05241 -0.10617 1.68181 D61 -0.36337 0.00041 -0.04616 -0.05919 -0.10514 -0.46850 D62 -2.48193 -0.00115 -0.06868 -0.05986 -0.12852 -2.61045 D63 -2.39822 0.00212 -0.02997 -0.05883 -0.08816 -2.48638 D64 1.73362 0.00140 -0.02178 -0.06561 -0.08712 1.64649 D65 -0.38494 -0.00017 -0.04430 -0.06628 -0.11051 -0.49545 D66 -1.09601 -0.00208 -0.03338 -0.02453 -0.05904 -1.15506 D67 -3.11455 0.00008 -0.01106 -0.02062 -0.03109 3.13755 D68 1.06501 -0.00026 -0.02067 -0.02397 -0.04410 1.02091 D69 2.72056 -0.00110 0.02903 0.03639 0.06548 2.78603 D70 0.62566 0.00170 0.04810 0.02651 0.07471 0.70038 D71 -1.42251 -0.00143 0.02278 0.03540 0.05844 -1.36407 D72 -1.43245 -0.00152 0.01671 0.04455 0.06119 -1.37126 D73 2.75584 0.00128 0.03577 0.03467 0.07043 2.82627 D74 0.70767 -0.00185 0.01046 0.04356 0.05415 0.76183 D75 0.70680 0.00032 0.04120 0.04004 0.08133 0.78813 D76 -1.38809 0.00312 0.06026 0.03015 0.09057 -1.29752 D77 2.84692 -0.00001 0.03495 0.03905 0.07429 2.92121 D78 -3.09494 0.00104 0.02870 0.02908 0.05703 -3.03791 D79 1.14852 0.00115 0.04372 0.02693 0.07139 1.21991 D80 -0.98354 0.00125 0.03576 0.03213 0.06791 -0.91563 D81 1.54976 -0.00078 0.00490 -0.01330 -0.00807 1.54169 D82 -1.56090 -0.00009 0.01278 0.02132 0.03456 -1.52635 D83 -2.70292 0.00037 -0.00388 -0.01270 -0.01716 -2.72008 D84 0.46960 0.00107 0.00400 0.02192 0.02547 0.49507 D85 -0.59768 -0.00002 0.00794 -0.01035 -0.00234 -0.60003 D86 2.57484 0.00067 0.01582 0.02427 0.04028 2.61512 D87 -0.70980 -0.00069 -0.02332 0.00086 -0.02190 -0.73170 D88 -2.85430 -0.00224 -0.02130 -0.00218 -0.02335 -2.87765 D89 1.33484 -0.00006 -0.01510 -0.00743 -0.02227 1.31258 D90 0.87605 -0.01049 -0.04517 0.01774 -0.02626 0.84980 D91 3.04191 0.00273 0.01219 -0.00049 0.01200 3.05390 D92 -1.06780 0.00941 0.04620 -0.00050 0.04423 -1.02357 D93 1.35001 0.01198 0.05415 0.00265 0.05562 1.40564 D94 -0.79560 -0.00029 0.00445 0.01580 0.01981 -0.77578 D95 -2.96497 -0.00722 -0.03343 0.01891 -0.01290 -2.97787 D96 3.06973 -0.00359 -0.02260 0.01788 -0.00203 3.06770 D97 1.08089 0.00710 0.04487 0.00263 0.04485 1.12574 D98 -1.07443 0.00098 0.00497 0.01469 0.01961 -1.05482 Item Value Threshold Converged? Maximum Force 0.070289 0.002500 NO RMS Force 0.010454 0.001667 NO Maximum Displacement 0.486496 0.010000 NO RMS Displacement 0.109888 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.434982 0.000000 3 C 5.447613 5.974030 0.000000 4 C 2.711379 2.135091 6.273416 0.000000 5 C 2.323249 2.182625 4.885565 1.388151 0.000000 6 C 2.354015 3.569346 7.114838 1.453960 2.450523 7 C 5.392614 4.801634 1.520301 5.529213 4.194951 8 C 5.959961 4.750905 2.574398 5.745488 4.528880 9 C 5.146910 3.402183 3.560134 4.465016 3.416112 10 C 4.511525 2.522130 3.585522 3.634631 2.537564 11 N 1.364589 3.532003 4.351500 2.407570 1.365732 12 N 1.292616 4.474693 6.656417 2.404726 2.722199 13 N 4.064267 1.313157 6.833339 1.371361 2.253404 14 N 3.650445 1.385581 4.636305 2.218316 1.367178 15 O 7.249659 5.349046 3.569508 6.714607 5.597305 16 O 6.191005 3.545417 4.852471 5.006604 4.258736 17 O 6.261129 8.146505 3.811875 7.834751 6.639037 18 O 5.053701 7.596096 3.035859 7.025336 5.791517 19 O 3.457843 4.261666 8.332396 2.366477 3.588460 20 O 7.342567 8.947713 3.237057 8.884460 7.542967 21 O 4.217050 3.646675 2.418980 4.183466 2.859416 22 O 5.437685 6.423430 1.403910 6.516686 5.164945 23 P 5.992443 7.769634 2.610394 7.562813 6.257040 24 H 1.068148 5.434583 5.430855 3.779049 3.272606 25 H 5.491903 1.070781 6.398511 3.175588 3.206328 26 H 6.489093 6.847627 1.097714 7.286155 5.903364 27 H 4.844155 5.908325 1.097932 5.934827 4.571153 28 H 6.213019 5.208859 2.155441 6.161527 4.887894 29 H 6.185813 5.528296 2.601158 6.290733 5.063677 30 H 4.529303 3.616757 3.657354 4.180638 3.142756 31 H 5.435084 2.685721 4.146549 4.242509 3.341438 32 H 2.076891 4.042289 3.408264 3.310181 2.064852 33 H 7.808618 6.229327 3.457182 7.505821 6.317643 34 H 5.921428 3.024546 5.493725 4.457156 3.943603 35 H 5.625620 7.653041 4.057209 7.205269 6.092702 36 H 5.606886 8.464788 3.889834 7.769648 6.586843 6 7 8 9 10 6 C 0.000000 7 C 6.606843 0.000000 8 C 6.911581 1.558739 0.000000 9 C 5.693650 2.424379 1.542617 0.000000 10 C 4.942943 2.297578 2.400294 1.541293 0.000000 11 N 2.819724 4.097706 4.663287 3.873443 3.170888 12 N 1.395096 6.447638 6.903086 5.888439 5.211273 13 N 2.575184 5.825365 5.852805 4.461812 3.633128 14 N 3.590181 3.574920 3.717791 2.516926 1.444516 15 O 7.993118 2.466224 1.416954 2.435845 3.175576 16 O 6.308356 3.632917 2.454664 1.409809 2.482528 17 O 8.231068 4.798546 6.251218 6.947429 6.304524 18 O 7.296546 4.342206 5.419225 5.981030 5.758662 19 O 1.223927 7.778260 8.023840 6.730859 5.995212 20 O 9.421211 4.626988 5.705227 6.793375 6.691870 21 O 5.261316 1.439826 2.411054 2.325252 1.422777 22 O 7.231701 2.399414 3.800398 4.619210 4.220027 23 P 8.051822 3.902663 5.177505 6.013121 5.686237 24 H 3.319732 5.668468 6.335773 5.727608 5.189398 25 H 4.581580 5.070076 4.858334 3.566389 2.815235 26 H 8.158325 2.146956 2.799623 4.095928 4.376389 27 H 6.642244 2.146740 2.801887 3.495692 3.712639 28 H 7.305706 1.097781 2.177769 3.131541 2.785721 29 H 7.332177 2.216410 1.098938 2.176067 3.290880 30 H 5.227649 2.907981 2.161269 1.099371 2.153036 31 H 5.629679 2.685710 2.772863 2.169418 1.098610 32 H 3.815684 3.349622 4.085718 3.608391 2.989328 33 H 8.741932 2.661172 1.939419 3.267903 3.931090 34 H 5.734122 4.304885 3.279087 1.934171 2.717661 35 H 7.527749 4.856780 6.344985 6.841027 6.040133 36 H 7.917851 5.255080 6.266649 6.843166 6.681454 11 12 13 14 15 11 N 0.000000 12 N 2.356860 0.000000 13 N 3.550383 3.738077 0.000000 14 N 2.485384 4.073092 2.250880 0.000000 15 O 5.917476 8.128398 6.578759 4.558173 0.000000 16 O 4.985869 6.740350 4.648990 3.188255 2.652360 17 O 5.726521 7.432829 8.675253 6.872620 7.088007 18 O 4.640307 6.326357 8.030264 6.232662 6.575236 19 O 4.042719 2.280089 3.044544 4.584733 9.048836 20 O 6.645423 8.623727 9.659075 7.586242 6.431955 21 O 2.882309 5.179869 4.551838 2.345490 3.417468 22 O 4.483067 6.664752 7.178285 5.087154 4.682156 23 P 5.323585 7.256318 8.390706 6.413870 6.086045 24 H 2.063390 2.042881 5.127950 4.528185 7.684400 25 H 4.524335 5.540086 2.117675 2.153520 5.174131 26 H 5.406364 7.703030 7.779167 5.553328 3.502484 27 H 3.868592 6.073485 6.632069 4.546310 4.042496 28 H 4.909988 7.228129 6.315778 4.117187 2.457981 29 H 4.996750 7.184882 6.527833 4.455572 2.064383 30 H 3.388634 5.283903 4.422663 2.660367 3.310243 31 H 4.118199 6.047211 3.940359 2.073348 3.053905 32 H 0.997946 3.252415 4.316984 2.780316 5.385930 33 H 6.491100 8.773083 7.449355 5.354112 0.971817 34 H 4.826013 6.301387 3.992515 2.955004 3.612518 35 H 5.179648 6.733897 8.081314 6.431340 7.249034 36 H 5.367257 6.846006 8.835949 7.110695 7.419345 16 17 18 19 20 16 O 0.000000 17 O 8.302971 0.000000 18 O 7.376346 2.513683 0.000000 19 O 7.194180 9.361365 8.468191 0.000000 20 O 8.072331 2.513475 2.554623 10.626101 0.000000 21 O 3.599211 4.889229 4.444995 6.421449 5.350217 22 O 5.949062 2.458128 2.430518 8.439353 2.577581 23 P 7.370821 1.556262 1.567650 9.244580 1.471772 24 H 6.875798 5.840978 4.460258 4.321038 6.899401 25 H 3.353955 8.747496 8.325444 5.161573 9.451119 26 H 5.236096 4.239280 3.535017 9.373061 3.003061 27 H 4.831297 4.177799 2.695987 7.859714 3.570958 28 H 4.108448 4.855709 4.931302 8.445199 4.768630 29 H 2.997459 6.410117 5.229839 8.458051 5.500705 30 H 2.070525 6.971505 5.646651 6.281162 6.778872 31 H 2.644793 6.730051 6.522961 6.591520 7.167800 32 H 4.888306 4.878326 3.739069 5.037973 5.659613 33 H 3.600247 6.871355 6.469909 9.836084 5.966495 34 H 0.972553 8.788963 7.784894 6.520395 8.724677 35 H 8.201045 0.953106 2.710291 8.620527 3.374611 36 H 8.227354 2.902032 0.952327 9.056204 2.741354 21 22 23 24 25 21 O 0.000000 22 O 2.831326 0.000000 23 P 4.284410 1.563567 0.000000 24 H 4.650770 5.303252 5.582088 0.000000 25 H 4.102592 6.917330 8.352803 6.476126 0.000000 26 H 3.362933 2.057398 2.908402 6.429718 7.173510 27 H 2.664528 2.058082 2.872999 4.746186 6.454598 28 H 2.062721 2.645637 4.161938 6.513983 5.318404 29 H 3.151070 3.986275 5.142384 6.432377 5.717507 30 H 2.666159 4.734700 5.959807 5.049759 4.019872 31 H 2.086408 4.691502 6.227613 6.148515 2.592142 32 H 2.302675 3.520511 4.362031 2.361566 4.928943 33 H 3.880984 4.531442 5.826056 8.141820 6.084800 34 H 3.981082 6.520608 7.916854 6.696348 2.855859 35 H 4.664016 2.707589 2.169943 5.232301 8.307279 36 H 5.387075 3.306569 2.148665 4.876904 9.223791 26 27 28 29 30 26 H 0.000000 27 H 1.778904 0.000000 28 H 2.499088 3.058264 0.000000 29 H 2.588372 2.547707 2.961027 0.000000 30 H 4.256306 3.256425 3.834605 2.322139 0.000000 31 H 4.817938 4.501990 2.745606 3.820496 3.054323 32 H 4.469863 2.934289 4.197118 4.361919 3.176769 33 H 3.113011 4.064169 2.472869 2.284982 4.033614 34 H 5.990016 5.357127 4.842839 3.770537 2.257587 35 H 4.686959 4.340478 4.963513 6.596395 6.839237 36 H 4.247260 3.491788 5.838405 5.981387 6.441279 31 32 33 34 35 31 H 0.000000 32 H 3.960670 0.000000 33 H 3.816290 5.847511 0.000000 34 H 2.958274 4.922856 4.564132 0.000000 35 H 6.483653 4.426979 7.154005 8.597777 0.000000 36 H 7.466689 4.523415 7.269150 8.624381 3.168937 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825242 -2.577224 -0.793939 2 6 0 3.359127 1.187074 0.979848 3 6 0 -2.445314 0.778638 -0.373180 4 6 0 3.591348 -0.808231 0.256354 5 6 0 2.249523 -0.481793 0.115261 6 6 0 4.048642 -2.121022 -0.169629 7 6 0 -1.371514 1.629250 0.286160 8 6 0 -0.822619 2.759906 -0.635793 9 6 0 0.684925 2.441051 -0.708652 10 6 0 0.907485 1.621622 0.577656 11 7 0 1.342242 -1.363629 -0.398969 12 7 0 3.060844 -2.946779 -0.706915 13 7 0 4.264470 0.251528 0.808121 14 7 0 2.093023 0.796323 0.574720 15 8 0 -1.036591 4.045187 -0.078992 16 8 0 1.476204 3.603926 -0.804363 17 8 0 -4.034667 -2.209522 1.380458 18 8 0 -3.201764 -2.096353 -0.988522 19 8 0 5.207556 -2.504016 -0.078907 20 8 0 -5.277004 -0.786929 -0.277969 21 8 0 -0.251396 0.799017 0.645534 22 8 0 -2.892841 -0.212021 0.515233 23 15 0 -3.954881 -1.291610 0.126256 24 1 0 1.101490 -3.250302 -1.199018 25 1 0 3.546792 2.153938 1.400000 26 1 0 -3.282394 1.423425 -0.670706 27 1 0 -2.030709 0.314723 -1.277801 28 1 0 -1.767536 2.080846 1.205046 29 1 0 -1.261297 2.715946 -1.642418 30 1 0 0.862698 1.780216 -1.569064 31 1 0 0.959161 2.301781 1.438852 32 1 0 0.369500 -1.142382 -0.425806 33 1 0 -1.997028 4.192417 -0.061319 34 1 0 2.394702 3.314921 -0.941097 35 1 0 -3.233299 -2.638777 1.666748 36 1 0 -3.739961 -2.724644 -1.460244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3208138 0.1498214 0.1087399 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2235.4706733248 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.04945208 A.U. after 13 cycles Convg = 0.5960D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.042125896 RMS 0.005884874 Step number 4 out of a maximum of 211 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 --- 0.00236 0.00306 0.00960 0.01202 0.01322 Eigenvalues --- 0.01344 0.01808 0.02257 0.02273 0.02343 Eigenvalues --- 0.02356 0.02403 0.02420 0.02472 0.02560 Eigenvalues --- 0.02624 0.02860 0.02907 0.03046 0.03714 Eigenvalues --- 0.04231 0.04935 0.05115 0.05189 0.05209 Eigenvalues --- 0.05350 0.05444 0.05454 0.05525 0.05831 Eigenvalues --- 0.05924 0.06078 0.06289 0.07741 0.08501 Eigenvalues --- 0.10065 0.11617 0.13141 0.13918 0.14485 Eigenvalues --- 0.14567 0.14896 0.15432 0.15942 0.15967 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16680 Eigenvalues --- 0.16828 0.18858 0.20075 0.21588 0.21925 Eigenvalues --- 0.22205 0.22697 0.23620 0.24286 0.24643 Eigenvalues --- 0.24953 0.24997 0.25007 0.25063 0.25670 Eigenvalues --- 0.27341 0.27772 0.28073 0.34006 0.34116 Eigenvalues --- 0.34164 0.34190 0.34200 0.34232 0.38067 Eigenvalues --- 0.38699 0.39577 0.40031 0.41257 0.41551 Eigenvalues --- 0.44269 0.45700 0.49437 0.49709 0.51034 Eigenvalues --- 0.51332 0.51556 0.52438 0.54313 0.55742 Eigenvalues --- 0.56766 0.59756 0.60606 0.62125 0.65464 Eigenvalues --- 0.73558 0.77278 0.82328 0.94278 0.95969 Eigenvalues --- 0.99967 1.026331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.740 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.29515 -1.29515 Cosine: 0.740 > 0.500 Length: 1.351 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.15604903 RMS(Int)= 0.00632753 Iteration 2 RMS(Cart)= 0.01028952 RMS(Int)= 0.00092800 Iteration 3 RMS(Cart)= 0.00006053 RMS(Int)= 0.00092755 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00092755 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57870 0.01104 0.01912 0.00099 0.02017 2.59887 R2 2.44269 -0.00235 -0.00729 -0.00120 -0.00847 2.43422 R3 2.01851 0.01512 0.02862 0.00008 0.02870 2.04720 R4 2.48151 -0.00550 -0.01629 0.00280 -0.01354 2.46797 R5 2.61837 0.00686 0.01523 0.00072 0.01598 2.63435 R6 2.02348 0.00835 0.01791 -0.00166 0.01625 2.03973 R7 2.87295 -0.00270 -0.01279 0.00282 -0.00996 2.86299 R8 2.65301 0.01567 0.03083 0.00529 0.03613 2.68913 R9 2.07438 0.00000 0.00026 -0.00166 -0.00139 2.07299 R10 2.07479 0.00036 -0.00021 -0.00009 -0.00030 2.07449 R11 2.62323 -0.00186 -0.00986 -0.00051 -0.01036 2.61286 R12 2.74759 0.01090 0.02215 -0.00229 0.01980 2.76739 R13 2.59150 0.00773 0.01468 0.00204 0.01665 2.60814 R14 2.58086 0.00460 0.00888 -0.00141 0.00751 2.58837 R15 2.58359 0.00324 0.00949 -0.00213 0.00743 2.59102 R16 2.63635 0.01997 0.03534 0.00618 0.04148 2.67783 R17 2.31289 -0.00274 -0.00666 -0.00279 -0.00945 2.30343 R18 2.94559 0.00101 0.00819 0.00151 0.00838 2.95396 R19 2.72088 0.00120 0.00579 0.00094 0.00701 2.72789 R20 2.07450 0.00017 0.00032 -0.00025 0.00007 2.07458 R21 2.91512 -0.00102 0.00397 -0.00789 -0.00481 2.91031 R22 2.67766 -0.00146 -0.01069 0.00207 -0.00862 2.66903 R23 2.07669 0.00055 0.00131 -0.00001 0.00130 2.07799 R24 2.91262 0.00016 -0.00261 0.00008 -0.00196 2.91066 R25 2.66415 -0.00350 -0.01213 -0.00129 -0.01343 2.65073 R26 2.07751 0.00079 0.00200 0.00084 0.00284 2.08035 R27 2.72974 -0.00002 0.00489 -0.00499 -0.00010 2.72964 R28 2.68866 -0.00209 -0.00463 -0.00214 -0.00524 2.68342 R29 2.07607 0.00010 0.00080 -0.00041 0.00038 2.07646 R30 1.88585 0.01298 0.01914 -0.00039 0.01875 1.90459 R31 1.83647 -0.00173 -0.00326 0.00009 -0.00318 1.83329 R32 1.83786 -0.00120 -0.00258 0.00013 -0.00245 1.83541 R33 2.94091 0.03658 0.04441 0.00700 0.05141 2.99231 R34 1.80111 0.01760 0.02205 0.00111 0.02316 1.82427 R35 2.96243 0.04213 0.05190 0.01063 0.06253 3.02496 R36 1.79964 0.01814 0.02492 0.00108 0.02600 1.82564 R37 2.78125 0.00403 0.00295 -0.00263 0.00031 2.78156 R38 2.95471 0.03277 0.04431 0.00724 0.05155 3.00627 A1 2.18110 0.00418 0.01716 -0.00152 0.01571 2.19681 A2 2.01567 -0.00380 -0.02118 0.00052 -0.02070 1.99497 A3 2.08641 -0.00038 0.00402 0.00101 0.00499 2.09140 A4 1.97234 -0.00017 0.00237 -0.00111 0.00085 1.97318 A5 2.18191 0.00235 0.01630 0.00250 0.01865 2.20056 A6 2.12883 -0.00217 -0.01873 -0.00066 -0.01953 2.10930 A7 1.92358 -0.00432 -0.02081 -0.00507 -0.02583 1.89776 A8 1.90446 0.00152 0.01324 -0.00013 0.01290 1.91737 A9 1.90395 0.00183 0.00936 0.00626 0.01533 1.91928 A10 1.92082 0.00062 0.00443 -0.00862 -0.00403 1.91679 A11 1.92156 0.00118 -0.00578 0.00390 -0.00177 1.91979 A12 1.88897 -0.00074 0.00039 0.00392 0.00395 1.89293 A13 2.07895 0.00212 0.00958 -0.00003 0.00959 2.08854 A14 1.91095 0.00042 0.00172 -0.00048 0.00106 1.91201 A15 2.29328 -0.00254 -0.01127 0.00049 -0.01067 2.28261 A16 2.12772 0.00388 0.01008 0.00183 0.01199 2.13971 A17 1.87165 -0.00067 0.00029 0.00127 0.00147 1.87311 A18 2.28381 -0.00320 -0.01037 -0.00310 -0.01348 2.27033 A19 2.00928 -0.00470 -0.01589 -0.00130 -0.01729 1.99200 A20 2.16353 0.00299 0.01343 0.00281 0.01628 2.17981 A21 2.11037 0.00171 0.00246 -0.00150 0.00100 2.11137 A22 1.98018 0.00058 0.01228 -0.00397 0.01018 1.99036 A23 1.91251 -0.00159 -0.00700 -0.01361 -0.01917 1.89334 A24 1.91599 0.00103 0.00171 0.00899 0.00991 1.92590 A25 1.86705 0.00104 0.00109 0.00548 0.00286 1.86991 A26 1.90046 -0.00117 -0.00899 -0.00021 -0.00900 1.89146 A27 1.88486 0.00007 0.00040 0.00358 0.00493 1.88980 A28 1.79480 -0.00093 -0.00859 -0.00452 -0.01888 1.77592 A29 1.95235 0.00191 0.00318 0.00168 0.00512 1.95747 A30 1.95218 -0.00071 -0.00216 0.00335 0.00304 1.95522 A31 1.93224 -0.00235 -0.02320 -0.00844 -0.02994 1.90230 A32 1.91620 0.00050 0.01084 0.00169 0.01448 1.93068 A33 1.91341 0.00136 0.01804 0.00540 0.02242 1.93583 A34 1.78400 -0.00008 -0.01306 -0.00398 -0.02156 1.76244 A35 1.96191 -0.00047 0.00188 -0.00134 0.00219 1.96411 A36 1.89572 -0.00060 -0.00263 -0.00525 -0.00729 1.88843 A37 1.99780 0.00088 0.00536 0.00497 0.01237 2.01017 A38 1.88624 -0.00107 -0.00993 0.00069 -0.00916 1.87708 A39 1.93042 0.00113 0.01577 0.00390 0.01883 1.94926 A40 2.00486 0.00122 0.00657 -0.00205 0.00578 2.01065 A41 1.80245 0.00151 -0.00601 0.00106 -0.00692 1.79552 A42 1.90906 -0.00070 -0.00375 0.00601 0.00202 1.91108 A43 1.91586 -0.00318 -0.00586 -0.01409 -0.01922 1.89664 A44 1.89305 -0.00001 -0.00581 0.00543 -0.00066 1.89239 A45 1.93785 0.00127 0.01588 0.00350 0.01986 1.95770 A46 2.03542 -0.00365 -0.01682 0.00026 -0.01692 2.01849 A47 2.13459 0.00245 0.01208 -0.00124 0.01028 2.14488 A48 2.11124 0.00115 0.00348 -0.00002 0.00293 2.11417 A49 2.13356 -0.00182 -0.00390 0.00095 -0.00297 2.13059 A50 1.83876 0.00049 0.00036 -0.00010 -0.00012 1.83864 A51 1.83103 -0.00006 -0.00462 0.00098 -0.00394 1.82709 A52 2.19966 0.00076 -0.00131 0.00615 0.00459 2.20425 A53 2.25073 -0.00072 0.00473 -0.00689 -0.00239 2.24834 A54 1.86900 0.00260 0.01390 0.00402 0.01792 1.88692 A55 1.86973 0.00133 0.00627 0.00184 0.00811 1.87784 A56 2.05399 -0.00189 -0.03478 -0.01287 -0.04766 2.00633 A57 2.00360 -0.00404 -0.04202 -0.00458 -0.04661 1.95699 A58 1.86332 -0.00179 -0.00329 0.01152 0.00463 1.86795 A59 2.14876 -0.00457 -0.02845 -0.01137 -0.03982 2.10894 A60 1.87019 -0.00030 -0.01179 0.00221 -0.01123 1.85896 A61 1.95794 0.00307 0.01831 -0.00092 0.01757 1.97551 A62 1.81479 -0.00617 -0.03372 0.00225 -0.03247 1.78233 A63 1.99576 0.00355 0.02198 -0.00468 0.01745 2.01320 A64 1.77730 -0.00621 -0.03484 0.00426 -0.03163 1.74567 A65 2.02833 0.00437 0.03092 -0.00195 0.02938 2.05771 D1 0.00927 -0.00054 -0.01329 -0.01025 -0.02357 -0.01429 D2 -3.06607 0.00035 0.01631 0.00674 0.02313 -3.04294 D3 -3.13500 -0.00038 -0.01436 -0.00173 -0.01611 3.13208 D4 0.07285 0.00051 0.01524 0.01526 0.03059 0.10343 D5 0.01382 0.00025 0.00815 0.00293 0.01122 0.02504 D6 -3.12500 0.00009 0.00928 -0.00591 0.00343 -3.12157 D7 0.00889 -0.00111 0.01988 -0.06595 -0.04609 -0.03720 D8 3.13488 -0.00041 0.00049 -0.01301 -0.01232 3.12255 D9 -0.00402 0.00097 -0.01979 0.05932 0.03960 0.03557 D10 -3.08644 0.00122 0.00845 0.05566 0.06410 -3.02234 D11 -3.13055 0.00025 -0.00089 0.00817 0.00743 -3.12311 D12 0.07022 0.00050 0.02736 0.00451 0.03194 0.10216 D13 -3.13840 0.00077 -0.06196 0.10917 0.04595 -3.09246 D14 1.05950 0.00018 -0.06652 0.11433 0.04917 1.10867 D15 -1.00778 0.00043 -0.06382 0.11276 0.04886 -0.95892 D16 -1.02732 -0.00019 -0.06085 0.09527 0.03298 -0.99434 D17 -3.11261 -0.00078 -0.06541 0.10042 0.03621 -3.07640 D18 1.10330 -0.00054 -0.06271 0.09885 0.03590 1.13920 D19 1.03312 0.00085 -0.04775 0.10353 0.05467 1.08779 D20 -1.05217 0.00026 -0.05231 0.10869 0.05789 -0.99427 D21 -3.11945 0.00051 -0.04961 0.10712 0.05759 -3.06186 D22 -3.09663 0.00027 0.01310 0.01977 0.03281 -3.06382 D23 1.08528 0.00074 0.00703 0.02870 0.03561 1.12089 D24 -0.99553 0.00053 0.00737 0.02680 0.03434 -0.96119 D25 0.01276 -0.00002 0.00008 -0.00125 -0.00112 0.01164 D26 -3.13225 -0.00011 -0.00586 0.00024 -0.00567 -3.13792 D27 -3.13006 -0.00013 0.00638 -0.01317 -0.00670 -3.13677 D28 0.00811 -0.00022 0.00044 -0.01168 -0.01125 -0.00314 D29 0.00927 -0.00021 -0.00512 -0.00590 -0.01115 -0.00188 D30 -3.13373 -0.00018 -0.00437 -0.00865 -0.01304 3.13642 D31 -3.13077 -0.00007 -0.01316 0.00907 -0.00422 -3.13499 D32 0.00942 -0.00003 -0.01241 0.00633 -0.00611 0.00331 D33 -0.01031 0.00078 -0.01217 0.04673 0.03469 0.02438 D34 3.12984 0.00065 -0.00468 0.03285 0.02831 -3.12503 D35 -0.02214 0.00035 0.00878 0.00902 0.01760 -0.00454 D36 3.05415 -0.00047 -0.02024 -0.00778 -0.02789 3.02626 D37 3.12377 0.00045 0.01633 0.00711 0.02323 -3.13619 D38 -0.08313 -0.00037 -0.01269 -0.00968 -0.02226 -0.10539 D39 -0.00262 -0.00043 0.01096 -0.02638 -0.01538 -0.01799 D40 3.07743 -0.00062 -0.01854 -0.02195 -0.04041 3.03703 D41 3.13514 -0.00051 0.00422 -0.02469 -0.02031 3.11482 D42 -0.06800 -0.00070 -0.02527 -0.02026 -0.04535 -0.11334 D43 -0.02235 0.00015 0.00148 0.00526 0.00680 -0.01555 D44 3.12059 0.00012 0.00073 0.00791 0.00859 3.12919 D45 -2.11841 0.00088 0.06911 0.10451 0.17328 -1.94513 D46 2.09082 0.00328 0.10015 0.11630 0.21678 2.30760 D47 -0.06342 0.00060 0.07591 0.10548 0.18086 0.11744 D48 -0.00735 -0.00003 0.06862 0.08880 0.15749 0.15014 D49 -2.08130 0.00236 0.09967 0.10059 0.20099 -1.88032 D50 2.04765 -0.00031 0.07542 0.08976 0.16507 2.21271 D51 2.02554 0.00001 0.06505 0.09582 0.16019 2.18573 D52 -0.04842 0.00241 0.09609 0.10761 0.20369 0.15527 D53 -2.20265 -0.00027 0.07185 0.09678 0.16777 -2.03488 D54 2.61838 0.00034 -0.02197 -0.08889 -0.11123 2.50715 D55 0.46489 -0.00007 -0.03345 -0.07932 -0.11393 0.35095 D56 -1.57831 0.00072 -0.02370 -0.08374 -0.10742 -1.68573 D57 -0.40615 0.00024 -0.07501 -0.06442 -0.13856 -0.54471 D58 -2.55646 -0.00053 -0.07415 -0.06717 -0.14096 -2.69742 D59 1.58478 -0.00123 -0.09350 -0.06753 -0.16120 1.42358 D60 1.68181 0.00083 -0.08786 -0.06903 -0.15623 1.52558 D61 -0.46850 0.00006 -0.08700 -0.07179 -0.15863 -0.62714 D62 -2.61045 -0.00064 -0.10635 -0.07214 -0.17887 -2.78932 D63 -2.48638 0.00133 -0.07295 -0.06664 -0.13842 -2.62479 D64 1.64649 0.00056 -0.07210 -0.06939 -0.14082 1.50568 D65 -0.49545 -0.00014 -0.09145 -0.06975 -0.16106 -0.65651 D66 -1.15506 -0.00155 -0.04886 -0.02885 -0.08035 -1.23540 D67 3.13755 -0.00011 -0.02573 -0.01915 -0.04252 3.09503 D68 1.02091 -0.00010 -0.03650 -0.01937 -0.05558 0.96533 D69 2.78603 -0.00122 0.05418 0.00333 0.05738 2.84341 D70 0.70038 0.00102 0.06183 0.02097 0.08240 0.78278 D71 -1.36407 -0.00092 0.04836 0.01362 0.06220 -1.30187 D72 -1.37126 -0.00137 0.05064 0.00169 0.05213 -1.31913 D73 2.82627 0.00087 0.05828 0.01933 0.07715 2.90342 D74 0.76183 -0.00106 0.04481 0.01199 0.05695 0.81878 D75 0.78813 -0.00010 0.06730 0.01076 0.07838 0.86651 D76 -1.29752 0.00214 0.07495 0.02839 0.10340 -1.19413 D77 2.92121 0.00020 0.06148 0.02105 0.08320 3.00441 D78 -3.03791 0.00091 0.04719 0.01991 0.06543 -2.97248 D79 1.21991 0.00074 0.05908 0.02262 0.08337 1.30328 D80 -0.91563 0.00062 0.05619 0.01503 0.07122 -0.84441 D81 1.54169 -0.00024 -0.00668 0.00630 0.00006 1.54175 D82 -1.52635 0.00003 0.02860 0.00132 0.03047 -1.49588 D83 -2.72008 0.00024 -0.01420 -0.00334 -0.01825 -2.73833 D84 0.49507 0.00051 0.02107 -0.00832 0.01216 0.50723 D85 -0.60003 -0.00016 -0.00194 -0.00426 -0.00610 -0.60613 D86 2.61512 0.00011 0.03334 -0.00925 0.02430 2.63943 D87 -0.73170 -0.00008 -0.01813 0.03749 0.02111 -0.71059 D88 -2.87765 -0.00076 -0.01932 0.04653 0.02786 -2.84978 D89 1.31258 0.00052 -0.01843 0.04670 0.02882 1.34139 D90 0.84980 -0.00471 -0.02173 0.01193 -0.00923 0.84057 D91 3.05390 0.00170 0.00993 0.00694 0.01699 3.07089 D92 -1.02357 0.00474 0.03660 0.00552 0.04143 -0.98214 D93 1.40564 0.00657 0.04603 0.01441 0.05987 1.46551 D94 -0.77578 0.00035 0.01640 0.01714 0.03341 -0.74238 D95 -2.97787 -0.00276 -0.01068 0.01930 0.00932 -2.96855 D96 3.06770 -0.00064 -0.00168 0.02270 0.02236 3.09005 D97 1.12574 0.00383 0.03712 0.01810 0.05391 1.17965 D98 -1.05482 0.00135 0.01623 0.02202 0.03823 -1.01659 Item Value Threshold Converged? Maximum Force 0.042126 0.002500 NO RMS Force 0.005885 0.001667 NO Maximum Displacement 0.803177 0.010000 NO RMS Displacement 0.158826 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.441512 0.000000 3 C 5.280414 5.908984 0.000000 4 C 2.710950 2.136479 6.143214 0.000000 5 C 2.323428 2.189138 4.763121 1.382668 0.000000 6 C 2.367665 3.578197 6.980735 1.464438 2.461832 7 C 5.336183 4.812520 1.515030 5.500310 4.166176 8 C 5.995621 4.740329 2.582307 5.739655 4.539523 9 C 5.139782 3.416456 3.454522 4.445671 3.408983 10 C 4.511314 2.532524 3.538977 3.631864 2.539590 11 N 1.375263 3.540562 4.185567 2.414200 1.369706 12 N 1.288132 4.491337 6.490626 2.418573 2.729663 13 N 4.072831 1.305992 6.734276 1.380171 2.256945 14 N 3.653614 1.394036 4.553135 2.218238 1.371109 15 O 7.192515 5.187703 3.663064 6.581890 5.488089 16 O 6.144302 3.539343 4.770173 4.945756 4.217940 17 O 6.020896 8.148119 3.834700 7.744489 6.544533 18 O 4.548814 7.313870 3.043437 6.617179 5.422942 19 O 3.465392 4.273774 8.194120 2.381734 3.597967 20 O 6.981909 8.883482 3.250523 8.677386 7.353193 21 O 4.185094 3.643355 2.401160 4.161097 2.836935 22 O 5.243688 6.392809 1.423028 6.411538 5.057259 23 P 5.681101 7.697739 2.622292 7.380711 6.085155 24 H 1.083333 5.450604 5.242402 3.793228 3.281015 25 H 5.503640 1.079379 6.348915 3.189996 3.216074 26 H 6.308118 6.798724 1.096976 7.157277 5.785153 27 H 4.637989 5.762798 1.097773 5.723174 4.382809 28 H 6.146604 5.292799 2.158029 6.180329 4.891062 29 H 6.350261 5.570582 2.621902 6.372441 5.169371 30 H 4.507959 3.676283 3.400433 4.183816 3.142412 31 H 5.437330 2.696719 4.157812 4.249782 3.348072 32 H 2.100621 4.053350 3.240255 3.323322 2.078311 33 H 7.817843 6.097377 3.664583 7.420263 6.260879 34 H 5.855940 3.090889 5.365977 4.411676 3.913989 35 H 5.394385 7.599067 4.030860 7.091716 5.968535 36 H 5.059928 8.164956 3.891528 7.327825 6.200705 6 7 8 9 10 6 C 0.000000 7 C 6.584303 0.000000 8 C 6.930337 1.563171 0.000000 9 C 5.685480 2.407499 1.540072 0.000000 10 C 4.955070 2.302301 2.376522 1.540255 0.000000 11 N 2.847838 4.033346 4.681699 3.857454 3.161860 12 N 1.417045 6.400277 6.930647 5.880027 5.218028 13 N 2.586493 5.817237 5.830167 4.443028 3.632907 14 N 3.604496 3.564982 3.710449 2.520624 1.444463 15 O 7.893516 2.470531 1.412391 2.404692 3.024192 16 O 6.249291 3.652750 2.448516 1.402704 2.485559 17 O 8.105224 4.803755 6.271787 6.897627 6.319126 18 O 6.842086 4.303636 5.425817 5.782549 5.588024 19 O 1.218924 7.756238 8.033062 6.716600 6.007035 20 O 9.155169 4.654161 5.729567 6.681252 6.674086 21 O 5.253406 1.443535 2.420156 2.315941 1.420007 22 O 7.112586 2.388544 3.808319 4.549524 4.202375 23 P 7.830393 3.906145 5.196327 5.911548 5.654576 24 H 3.351884 5.594062 6.377421 5.723142 5.188183 25 H 4.603576 5.082514 4.823383 3.580380 2.814670 26 H 8.016266 2.151211 2.805280 3.995466 4.344889 27 H 6.430150 2.153200 2.849289 3.351592 3.619214 28 H 7.317448 1.097820 2.174976 3.180044 2.847938 29 H 7.452724 2.223049 1.099626 2.184899 3.314053 30 H 5.234337 2.795788 2.154713 1.100875 2.146354 31 H 5.650875 2.719777 2.714401 2.170140 1.098813 32 H 3.852321 3.270864 4.118607 3.608124 2.979187 33 H 8.696332 2.715414 1.946273 3.249703 3.824138 34 H 5.671903 4.318386 3.271853 1.932475 2.765366 35 H 7.398414 4.796693 6.308488 6.744947 5.992133 36 H 7.410677 5.221628 6.274437 6.632686 6.510424 11 12 13 14 15 11 N 0.000000 12 N 2.372037 0.000000 13 N 3.562811 3.760627 0.000000 14 N 2.484833 4.085698 2.252755 0.000000 15 O 5.838375 8.055038 6.414013 4.413717 0.000000 16 O 4.939411 6.687240 4.589783 3.172821 2.664236 17 O 5.539995 7.216994 8.651607 6.843792 7.140439 18 O 4.205151 5.811779 7.678692 5.956941 6.647365 19 O 4.065712 2.295997 3.063611 4.599888 8.937097 20 O 6.356788 8.266971 9.529909 7.494604 6.624500 21 O 2.838141 5.155864 4.542151 2.327247 3.327099 22 O 4.303513 6.488934 7.120572 5.030139 4.733118 23 P 5.064250 6.956951 8.272491 6.319754 6.190794 24 H 2.071551 2.054536 5.150103 4.535884 7.648610 25 H 4.532499 5.567070 2.128646 2.156793 4.976051 26 H 5.237552 7.522091 7.687482 5.483352 3.682220 27 H 3.661097 5.849168 6.441735 4.398479 4.156939 28 H 4.843750 7.189570 6.379391 4.159896 2.462967 29 H 5.133887 7.331341 6.568217 4.517444 2.076750 30 H 3.353768 5.273243 4.444142 2.686966 3.315330 31 H 4.111891 6.061463 3.950769 2.072972 2.822665 32 H 1.007867 3.276012 4.333100 2.781664 5.328156 33 H 6.473962 8.761193 7.319784 5.252182 0.970137 34 H 4.771954 6.233914 3.974202 2.985971 3.619476 35 H 4.981874 6.530477 8.019911 6.351301 7.197323 36 H 4.920820 6.270810 8.454028 6.825930 7.512166 16 17 18 19 20 16 O 0.000000 17 O 8.280397 0.000000 18 O 7.161535 2.551554 0.000000 19 O 7.126432 9.242238 7.998559 0.000000 20 O 7.987281 2.551361 2.597386 10.351860 0.000000 21 O 3.600315 4.902691 4.326256 6.414285 5.354647 22 O 5.909029 2.468997 2.445257 8.323596 2.624631 23 P 7.287832 1.583464 1.600739 9.020577 1.471939 24 H 6.836798 5.506688 3.897565 4.348234 6.448629 25 H 3.368160 8.777816 8.082782 5.191129 9.435254 26 H 5.167027 4.250358 3.583969 9.224955 3.021977 27 H 4.678818 4.191128 2.672616 7.634768 3.524155 28 H 4.233947 4.832569 4.891721 8.467698 4.831853 29 H 2.939390 6.454606 5.341937 8.562164 5.487858 30 H 2.078614 6.766810 5.280954 6.286559 6.454992 31 H 2.675118 6.819249 6.421472 6.616672 7.257486 32 H 4.867033 4.660136 3.345656 5.069593 5.373149 33 H 3.589351 7.022776 6.707942 9.774578 6.306498 34 H 0.971256 8.732728 7.470748 6.452429 8.560907 35 H 8.123948 0.965360 2.703835 8.502473 3.400857 36 H 7.990405 2.941204 0.966085 8.523181 2.747533 21 22 23 24 25 21 O 0.000000 22 O 2.819289 0.000000 23 P 4.272271 1.590848 0.000000 24 H 4.610572 5.058922 5.192240 0.000000 25 H 4.093880 6.906630 8.315458 6.494909 0.000000 26 H 3.355309 2.070548 2.918765 6.218171 7.145604 27 H 2.628593 2.073277 2.854547 4.545479 6.325982 28 H 2.069543 2.611938 4.164430 6.406564 5.416650 29 H 3.223393 4.015729 5.180173 6.612628 5.713999 30 H 2.595994 4.518052 5.680013 5.021123 4.089403 31 H 2.097930 4.737683 6.278685 6.147505 2.584720 32 H 2.244948 3.307789 4.091492 2.374541 4.933410 33 H 3.849164 4.682235 6.059379 8.176247 5.901140 34 H 3.993551 6.447652 7.773033 6.633226 2.982694 35 H 4.612748 2.660453 2.174651 4.925319 8.270959 36 H 5.277479 3.322821 2.158862 4.258307 8.967554 26 27 28 29 30 26 H 0.000000 27 H 1.780718 0.000000 28 H 2.526937 3.066196 0.000000 29 H 2.533336 2.686892 2.909488 0.000000 30 H 3.994302 2.949659 3.778957 2.367673 0.000000 31 H 4.852298 4.458194 2.863083 3.781744 3.056378 32 H 4.303808 2.765391 4.088028 4.524121 3.148024 33 H 3.426550 4.310446 2.475704 2.294496 4.046754 34 H 5.867044 5.128957 4.978611 3.712179 2.251278 35 H 4.654774 4.319500 4.859084 6.615036 6.616655 36 H 4.285352 3.455589 5.809708 6.088842 6.054565 31 32 33 34 35 31 H 0.000000 32 H 3.944076 0.000000 33 H 3.621965 5.853371 0.000000 34 H 3.063044 4.894150 4.552615 0.000000 35 H 6.492280 4.191556 7.195932 8.499334 0.000000 36 H 7.369184 4.144656 7.537276 8.273424 3.191213 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607798 -2.622703 -0.604941 2 6 0 3.380951 1.165598 0.888955 3 6 0 -2.379846 0.831597 -0.382954 4 6 0 3.495663 -0.859025 0.216433 5 6 0 2.162634 -0.497464 0.152578 6 6 0 3.899531 -2.210954 -0.175685 7 6 0 -1.367682 1.707928 0.326187 8 6 0 -0.800851 2.867600 -0.555496 9 6 0 0.661977 2.427208 -0.750462 10 6 0 0.921452 1.678426 0.570290 11 7 0 1.182095 -1.362741 -0.254769 12 7 0 2.827314 -3.037378 -0.594483 13 7 0 4.243477 0.211010 0.664396 14 7 0 2.073023 0.806448 0.566972 15 8 0 -0.821368 4.108371 0.118976 16 8 0 1.519835 3.508124 -1.002016 17 8 0 -4.053793 -2.131558 1.384116 18 8 0 -2.904194 -2.122491 -0.893771 19 8 0 5.044716 -2.628246 -0.161651 20 8 0 -5.148652 -0.863933 -0.540425 21 8 0 -0.247790 0.886699 0.720163 22 8 0 -2.867318 -0.139268 0.536177 23 15 0 -3.871505 -1.278595 0.062531 24 1 0 0.813850 -3.291563 -0.914591 25 1 0 3.607424 2.151189 1.266288 26 1 0 -3.211001 1.445479 -0.751312 27 1 0 -1.908957 0.333559 -1.240465 28 1 0 -1.809109 2.145325 1.231192 29 1 0 -1.316217 2.938844 -1.524258 30 1 0 0.692396 1.685932 -1.563794 31 1 0 1.037971 2.404530 1.386738 32 1 0 0.208064 -1.109658 -0.199918 33 1 0 -1.745234 4.393873 0.197237 34 1 0 2.381180 3.144313 -1.264818 35 1 0 -3.234512 -2.468941 1.767354 36 1 0 -3.385892 -2.786196 -1.404439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141499 0.1581302 0.1120146 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2244.8835062561 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06058263 A.U. after 14 cycles Convg = 0.4901D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018941114 RMS 0.002338147 Step number 5 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00238 0.00316 0.00912 0.01202 0.01319 Eigenvalues --- 0.01345 0.01797 0.02245 0.02272 0.02346 Eigenvalues --- 0.02356 0.02400 0.02426 0.02554 0.02613 Eigenvalues --- 0.02656 0.02864 0.02908 0.03051 0.03754 Eigenvalues --- 0.04168 0.04953 0.05030 0.05174 0.05325 Eigenvalues --- 0.05385 0.05429 0.05525 0.05592 0.05740 Eigenvalues --- 0.05824 0.05975 0.06668 0.07793 0.08508 Eigenvalues --- 0.09790 0.11545 0.13011 0.13803 0.14247 Eigenvalues --- 0.14394 0.15171 0.15476 0.15891 0.15999 Eigenvalues --- 0.16001 0.16004 0.16009 0.16024 0.16787 Eigenvalues --- 0.17016 0.18856 0.20013 0.21398 0.21892 Eigenvalues --- 0.22125 0.22912 0.23595 0.24314 0.24562 Eigenvalues --- 0.24882 0.24999 0.25008 0.25060 0.25537 Eigenvalues --- 0.27361 0.27572 0.28130 0.34007 0.34116 Eigenvalues --- 0.34160 0.34190 0.34201 0.34236 0.38107 Eigenvalues --- 0.38725 0.39710 0.40046 0.41373 0.41556 Eigenvalues --- 0.44291 0.45907 0.49393 0.49789 0.50979 Eigenvalues --- 0.51204 0.51557 0.51979 0.54458 0.55687 Eigenvalues --- 0.56767 0.59653 0.60629 0.62526 0.65454 Eigenvalues --- 0.72787 0.77257 0.82379 0.94214 0.95892 Eigenvalues --- 0.99982 1.028501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.495 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.14746654 RMS(Int)= 0.00472248 Iteration 2 RMS(Cart)= 0.01236454 RMS(Int)= 0.00023050 Iteration 3 RMS(Cart)= 0.00006985 RMS(Int)= 0.00022887 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022887 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59887 0.00320 0.00000 0.01290 0.01294 2.61181 R2 2.43422 -0.00047 0.00000 -0.00500 -0.00497 2.42924 R3 2.04720 0.00455 0.00000 0.01844 0.01844 2.06565 R4 2.46797 -0.00059 0.00000 -0.00626 -0.00635 2.46162 R5 2.63435 0.00188 0.00000 0.01007 0.01008 2.64443 R6 2.03973 0.00215 0.00000 0.00933 0.00933 2.04906 R7 2.86299 -0.00000 0.00000 -0.00240 -0.00240 2.86060 R8 2.68913 0.00707 0.00000 0.02936 0.02936 2.71849 R9 2.07299 -0.00011 0.00000 -0.00138 -0.00138 2.07161 R10 2.07449 -0.00025 0.00000 -0.00168 -0.00168 2.07281 R11 2.61286 0.00052 0.00000 -0.00343 -0.00342 2.60945 R12 2.76739 0.00254 0.00000 0.01069 0.01065 2.77804 R13 2.60814 0.00228 0.00000 0.01064 0.01055 2.61870 R14 2.58837 0.00104 0.00000 0.00376 0.00377 2.59214 R15 2.59102 0.00180 0.00000 0.00698 0.00709 2.59811 R16 2.67783 0.00799 0.00000 0.03174 0.03174 2.70957 R17 2.30343 -0.00068 0.00000 -0.00591 -0.00591 2.29752 R18 2.95396 -0.00010 0.00000 -0.00003 -0.00021 2.95376 R19 2.72789 0.00116 0.00000 0.00620 0.00593 2.73382 R20 2.07458 -0.00032 0.00000 -0.00148 -0.00148 2.07309 R21 2.91031 -0.00032 0.00000 -0.00321 -0.00304 2.90727 R22 2.66903 0.00012 0.00000 -0.00319 -0.00319 2.66584 R23 2.07799 -0.00023 0.00000 -0.00078 -0.00078 2.07721 R24 2.91066 0.00035 0.00000 0.00263 0.00290 2.91356 R25 2.65073 -0.00063 0.00000 -0.00696 -0.00696 2.64376 R26 2.08035 0.00026 0.00000 0.00194 0.00194 2.08229 R27 2.72964 0.00082 0.00000 0.00276 0.00276 2.73240 R28 2.68342 -0.00014 0.00000 -0.00030 -0.00031 2.68312 R29 2.07646 -0.00037 0.00000 -0.00141 -0.00141 2.07504 R30 1.90459 0.00335 0.00000 0.01091 0.01091 1.91550 R31 1.83329 -0.00034 0.00000 -0.00166 -0.00166 1.83163 R32 1.83541 -0.00039 0.00000 -0.00173 -0.00173 1.83368 R33 2.99231 0.01493 0.00000 0.04007 0.04007 3.03239 R34 1.82427 0.00571 0.00000 0.01602 0.01602 1.84028 R35 3.02496 0.01894 0.00000 0.05071 0.05071 3.07567 R36 1.82564 0.00557 0.00000 0.01712 0.01712 1.84276 R37 2.78156 0.00073 0.00000 0.00006 0.00006 2.78162 R38 3.00627 0.01322 0.00000 0.03945 0.03945 3.04572 A1 2.19681 0.00121 0.00000 0.00998 0.01004 2.20685 A2 1.99497 -0.00117 0.00000 -0.01364 -0.01367 1.98130 A3 2.09140 -0.00004 0.00000 0.00367 0.00364 2.09504 A4 1.97318 0.00020 0.00000 0.00334 0.00258 1.97576 A5 2.20056 0.00033 0.00000 0.00842 0.00821 2.20877 A6 2.10930 -0.00051 0.00000 -0.01094 -0.01113 2.09816 A7 1.89776 -0.00168 0.00000 -0.01998 -0.02002 1.87774 A8 1.91737 0.00174 0.00000 0.02519 0.02518 1.94254 A9 1.91928 -0.00024 0.00000 -0.00125 -0.00148 1.91780 A10 1.91679 0.00004 0.00000 0.00002 0.00018 1.91697 A11 1.91979 0.00040 0.00000 -0.00828 -0.00844 1.91135 A12 1.89293 -0.00024 0.00000 0.00452 0.00441 1.89733 A13 2.08854 0.00089 0.00000 0.00758 0.00762 2.09616 A14 1.91201 0.00021 0.00000 0.00145 0.00109 1.91310 A15 2.28261 -0.00110 0.00000 -0.00890 -0.00875 2.27386 A16 2.13971 0.00072 0.00000 0.00442 0.00447 2.14418 A17 1.87311 -0.00038 0.00000 0.00095 0.00080 1.87391 A18 2.27033 -0.00033 0.00000 -0.00541 -0.00532 2.26501 A19 1.99200 -0.00138 0.00000 -0.01018 -0.01026 1.98174 A20 2.17981 0.00108 0.00000 0.01143 0.01143 2.19125 A21 2.11137 0.00030 0.00000 -0.00121 -0.00121 2.11016 A22 1.99036 0.00050 0.00000 0.00674 0.00715 1.99751 A23 1.89334 0.00016 0.00000 -0.01110 -0.01084 1.88250 A24 1.92590 -0.00052 0.00000 -0.00149 -0.00179 1.92411 A25 1.86991 -0.00081 0.00000 -0.00394 -0.00480 1.86511 A26 1.89146 0.00062 0.00000 0.01065 0.01070 1.90216 A27 1.88980 0.00002 0.00000 -0.00135 -0.00107 1.88873 A28 1.77592 0.00068 0.00000 0.00232 0.00150 1.77742 A29 1.95747 -0.00013 0.00000 -0.00383 -0.00369 1.95378 A30 1.95522 -0.00036 0.00000 -0.00126 -0.00108 1.95415 A31 1.90230 -0.00100 0.00000 -0.02043 -0.02033 1.88196 A32 1.93068 0.00001 0.00000 0.00805 0.00843 1.93911 A33 1.93583 0.00074 0.00000 0.01346 0.01336 1.94919 A34 1.76244 0.00035 0.00000 0.00351 0.00294 1.76538 A35 1.96411 0.00015 0.00000 0.00113 0.00131 1.96542 A36 1.88843 -0.00064 0.00000 -0.01015 -0.01004 1.87840 A37 2.01017 -0.00003 0.00000 0.00360 0.00380 2.01397 A38 1.87708 -0.00046 0.00000 -0.01042 -0.01033 1.86675 A39 1.94926 0.00053 0.00000 0.01022 0.01012 1.95938 A40 2.01065 -0.00019 0.00000 -0.00260 -0.00222 2.00843 A41 1.79552 -0.00015 0.00000 0.00729 0.00678 1.80231 A42 1.91108 -0.00007 0.00000 -0.00315 -0.00325 1.90784 A43 1.89664 0.00055 0.00000 -0.00180 -0.00162 1.89502 A44 1.89239 0.00012 0.00000 -0.00034 -0.00044 1.89194 A45 1.95770 -0.00029 0.00000 0.00094 0.00107 1.95877 A46 2.01849 -0.00041 0.00000 -0.00746 -0.00762 2.01087 A47 2.14488 0.00027 0.00000 0.00329 0.00304 2.14792 A48 2.11417 0.00009 0.00000 0.00042 0.00019 2.11436 A49 2.13059 -0.00103 0.00000 -0.00432 -0.00430 2.12629 A50 1.83864 0.00005 0.00000 -0.00023 -0.00094 1.83770 A51 1.82709 -0.00001 0.00000 -0.00273 -0.00335 1.82374 A52 2.20425 -0.00032 0.00000 -0.00133 -0.00164 2.20261 A53 2.24834 0.00027 0.00000 -0.00024 -0.00062 2.24772 A54 1.88692 0.00086 0.00000 0.01205 0.01205 1.89898 A55 1.87784 0.00082 0.00000 0.00899 0.00899 1.88683 A56 2.00633 -0.00061 0.00000 -0.03088 -0.03088 1.97544 A57 1.95699 -0.00061 0.00000 -0.02503 -0.02503 1.93196 A58 1.86795 0.00084 0.00000 0.02317 0.02159 1.88954 A59 2.10894 -0.00242 0.00000 -0.03184 -0.03184 2.07710 A60 1.85896 0.00007 0.00000 -0.00574 -0.00600 1.85297 A61 1.97551 0.00119 0.00000 0.01381 0.01381 1.98932 A62 1.78233 -0.00159 0.00000 -0.01823 -0.01837 1.76395 A63 2.01320 0.00079 0.00000 0.00888 0.00891 2.02211 A64 1.74567 -0.00218 0.00000 -0.02318 -0.02331 1.72236 A65 2.05771 0.00113 0.00000 0.01701 0.01706 2.07477 D1 -0.01429 -0.00010 0.00000 -0.00986 -0.00987 -0.02417 D2 -3.04294 0.00043 0.00000 0.02753 0.02758 -3.01536 D3 3.13208 -0.00018 0.00000 -0.01161 -0.01163 3.12044 D4 0.10343 0.00035 0.00000 0.02578 0.02582 0.12925 D5 0.02504 -0.00005 0.00000 0.00030 0.00029 0.02532 D6 -3.12157 0.00003 0.00000 0.00210 0.00211 -3.11946 D7 -0.03720 0.00161 0.00000 0.07034 0.07035 0.03315 D8 3.12255 0.00038 0.00000 0.01866 0.01821 3.14076 D9 0.03557 -0.00141 0.00000 -0.06369 -0.06371 -0.02814 D10 -3.02234 -0.00069 0.00000 -0.01255 -0.01264 -3.03498 D11 -3.12311 -0.00025 0.00000 -0.01482 -0.01503 -3.13814 D12 0.10216 0.00047 0.00000 0.03633 0.03605 0.13820 D13 -3.09246 -0.00098 0.00000 -0.06260 -0.06283 3.12790 D14 1.10867 -0.00038 0.00000 -0.05413 -0.05369 1.05498 D15 -0.95892 -0.00020 0.00000 -0.04493 -0.04492 -1.00383 D16 -0.99434 -0.00091 0.00000 -0.05969 -0.06007 -1.05441 D17 -3.07640 -0.00032 0.00000 -0.05121 -0.05092 -3.12732 D18 1.13920 -0.00014 0.00000 -0.04201 -0.04215 1.09705 D19 1.08779 -0.00028 0.00000 -0.03929 -0.03959 1.04820 D20 -0.99427 0.00032 0.00000 -0.03081 -0.03045 -1.02472 D21 -3.06186 0.00050 0.00000 -0.02162 -0.02167 -3.08353 D22 -3.06382 0.00203 0.00000 0.08474 0.08467 -2.97915 D23 1.12089 0.00091 0.00000 0.06622 0.06618 1.18708 D24 -0.96119 0.00094 0.00000 0.06575 0.06586 -0.89534 D25 0.01164 0.00000 0.00000 -0.00085 -0.00094 0.01070 D26 -3.13792 -0.00006 0.00000 -0.00558 -0.00566 3.13960 D27 -3.13677 0.00039 0.00000 0.01658 0.01659 -3.12018 D28 -0.00314 0.00033 0.00000 0.01185 0.01187 0.00872 D29 -0.00188 -0.00013 0.00000 -0.00825 -0.00820 -0.01008 D30 3.13642 0.00020 0.00000 0.00527 0.00530 -3.14146 D31 -3.13499 -0.00062 0.00000 -0.03001 -0.02991 3.11829 D32 0.00331 -0.00029 0.00000 -0.01649 -0.01641 -0.01310 D33 0.02438 -0.00116 0.00000 -0.04969 -0.04979 -0.02541 D34 -3.12503 -0.00071 0.00000 -0.02960 -0.02982 3.12833 D35 -0.00454 0.00009 0.00000 0.00963 0.00969 0.00515 D36 3.02626 -0.00041 0.00000 -0.02683 -0.02676 2.99950 D37 -3.13619 0.00017 0.00000 0.01548 0.01551 -3.12068 D38 -0.10539 -0.00034 0.00000 -0.02098 -0.02094 -0.12633 D39 -0.01799 0.00061 0.00000 0.02856 0.02836 0.01037 D40 3.03703 -0.00018 0.00000 -0.02443 -0.02460 3.01243 D41 3.11482 0.00054 0.00000 0.02342 0.02326 3.13808 D42 -0.11334 -0.00024 0.00000 -0.02957 -0.02969 -0.14304 D43 -0.01555 0.00016 0.00000 0.00879 0.00877 -0.00679 D44 3.12919 -0.00016 0.00000 -0.00417 -0.00406 3.12512 D45 -1.94513 0.00024 0.00000 0.08262 0.08250 -1.86263 D46 2.30760 0.00109 0.00000 0.10677 0.10684 2.41443 D47 0.11744 0.00047 0.00000 0.09279 0.09274 0.21018 D48 0.15014 0.00019 0.00000 0.07009 0.06993 0.22006 D49 -1.88032 0.00103 0.00000 0.09424 0.09426 -1.78605 D50 2.21271 0.00042 0.00000 0.08026 0.08017 2.29288 D51 2.18573 0.00010 0.00000 0.07189 0.07160 2.25733 D52 0.15527 0.00095 0.00000 0.09604 0.09594 0.25121 D53 -2.03488 0.00034 0.00000 0.08206 0.08184 -1.95304 D54 2.50715 -0.00038 0.00000 -0.08692 -0.08702 2.42013 D55 0.35095 -0.00059 0.00000 -0.08612 -0.08643 0.26452 D56 -1.68573 -0.00090 0.00000 -0.09583 -0.09588 -1.78162 D57 -0.54471 0.00030 0.00000 -0.02950 -0.02946 -0.57417 D58 -2.69742 0.00004 0.00000 -0.03657 -0.03653 -2.73395 D59 1.42358 -0.00028 0.00000 -0.04305 -0.04308 1.38050 D60 1.52558 0.00007 0.00000 -0.04138 -0.04138 1.48420 D61 -0.62714 -0.00019 0.00000 -0.04845 -0.04845 -0.67558 D62 -2.78932 -0.00051 0.00000 -0.05493 -0.05500 -2.84432 D63 -2.62479 0.00033 0.00000 -0.03292 -0.03286 -2.65766 D64 1.50568 0.00008 0.00000 -0.03999 -0.03993 1.46575 D65 -0.65651 -0.00024 0.00000 -0.04647 -0.04648 -0.70299 D66 -1.23540 -0.00027 0.00000 -0.04283 -0.04313 -1.27853 D67 3.09503 -0.00044 0.00000 -0.03178 -0.03148 3.06355 D68 0.96533 -0.00026 0.00000 -0.03691 -0.03691 0.92842 D69 2.84341 -0.00054 0.00000 -0.02273 -0.02273 2.82068 D70 0.78278 -0.00102 0.00000 -0.02399 -0.02407 0.75871 D71 -1.30187 -0.00057 0.00000 -0.02752 -0.02743 -1.32930 D72 -1.31913 -0.00014 0.00000 -0.01714 -0.01716 -1.33629 D73 2.90342 -0.00061 0.00000 -0.01840 -0.01849 2.88493 D74 0.81878 -0.00016 0.00000 -0.02193 -0.02186 0.79692 D75 0.86651 0.00017 0.00000 -0.00940 -0.00936 0.85715 D76 -1.19413 -0.00030 0.00000 -0.01066 -0.01069 -1.20482 D77 3.00441 0.00014 0.00000 -0.01419 -0.01405 2.99036 D78 -2.97248 0.00053 0.00000 0.03767 0.03745 -2.93503 D79 1.30328 -0.00001 0.00000 0.02987 0.03010 1.33338 D80 -0.84441 0.00020 0.00000 0.03278 0.03278 -0.81163 D81 1.54175 -0.00044 0.00000 -0.02771 -0.02758 1.51416 D82 -1.49588 0.00049 0.00000 0.03597 0.03610 -1.45978 D83 -2.73833 -0.00037 0.00000 -0.02132 -0.02149 -2.75982 D84 0.50723 0.00056 0.00000 0.04236 0.04219 0.54942 D85 -0.60613 -0.00031 0.00000 -0.02148 -0.02144 -0.62757 D86 2.63943 0.00062 0.00000 0.04219 0.04224 2.68167 D87 -0.71059 0.00098 0.00000 0.06795 0.06844 -0.64214 D88 -2.84978 0.00101 0.00000 0.06786 0.06810 -2.78168 D89 1.34139 0.00067 0.00000 0.06890 0.06907 1.41046 D90 0.84057 -0.00109 0.00000 0.00135 0.00141 0.84198 D91 3.07089 0.00084 0.00000 0.01820 0.01823 3.08912 D92 -0.98214 0.00184 0.00000 0.03479 0.03470 -0.94744 D93 1.46551 0.00277 0.00000 0.05528 0.05519 1.52070 D94 -0.74238 0.00057 0.00000 0.03531 0.03530 -0.70708 D95 -2.96855 0.00029 0.00000 0.02579 0.02589 -2.94267 D96 3.09005 0.00092 0.00000 0.03927 0.03947 3.12952 D97 1.17965 0.00189 0.00000 0.05686 0.05664 1.23629 D98 -1.01659 0.00190 0.00000 0.05337 0.05340 -0.96319 Item Value Threshold Converged? Maximum Force 0.018941 0.002500 NO RMS Force 0.002338 0.001667 NO Maximum Displacement 1.046323 0.010000 NO RMS Displacement 0.155972 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.447039 0.000000 3 C 5.123932 5.852874 0.000000 4 C 2.711092 2.137604 6.026981 0.000000 5 C 2.325311 2.193500 4.651625 1.380859 0.000000 6 C 2.377494 3.582721 6.853051 1.470075 2.470639 7 C 5.292317 4.832856 1.513762 5.485273 4.148066 8 C 5.966631 4.741031 2.587124 5.721454 4.522180 9 C 5.124462 3.406932 3.411189 4.429016 3.395864 10 C 4.518076 2.537517 3.515861 3.633772 2.543900 11 N 1.382108 3.546466 4.037068 2.417311 1.371703 12 N 1.285500 4.504209 6.336963 2.429211 2.738041 13 N 4.078720 1.302634 6.651172 1.385754 2.260902 14 N 3.658991 1.399372 4.486117 2.220449 1.374862 15 O 7.144277 5.160249 3.699454 6.540843 5.444785 16 O 6.133510 3.536048 4.731748 4.938197 4.212456 17 O 5.639362 7.999510 3.856918 7.469421 6.297946 18 O 3.894175 6.884365 3.061184 6.048104 4.906614 19 O 3.470789 4.280757 8.064143 2.391145 3.605971 20 O 6.453564 8.693863 3.242549 8.310054 7.023940 21 O 4.204495 3.651225 2.393227 4.169258 2.848563 22 O 4.999572 6.294676 1.438564 6.230821 4.881897 23 P 5.225918 7.495726 2.629810 7.041697 5.774957 24 H 1.093094 5.461674 5.066946 3.802532 3.287045 25 H 5.512559 1.084316 6.314138 3.198154 3.222488 26 H 6.136163 6.781791 1.096248 7.059070 5.691841 27 H 4.464210 5.644150 1.096884 5.555355 4.229762 28 H 6.118577 5.383561 2.155029 6.217075 4.914376 29 H 6.335012 5.569836 2.637073 6.359571 5.162763 30 H 4.468565 3.648736 3.300695 4.143343 3.105807 31 H 5.452181 2.704671 4.186716 4.257244 3.358237 32 H 2.113403 4.062134 3.093884 3.329706 2.085007 33 H 7.792349 6.084178 3.759606 7.396958 6.238546 34 H 5.860731 3.104930 5.310772 4.421906 3.927733 35 H 5.068138 7.404409 4.025268 6.811455 5.712457 36 H 4.308985 7.688145 3.894654 6.684480 5.636225 6 7 8 9 10 6 C 0.000000 7 C 6.568762 0.000000 8 C 6.914445 1.563061 0.000000 9 C 5.673440 2.407633 1.538461 0.000000 10 C 4.966590 2.322970 2.379343 1.541792 0.000000 11 N 2.864785 3.987254 4.648409 3.837024 3.162851 12 N 1.433840 6.365309 6.906264 5.867685 5.229745 13 N 2.591473 5.823377 5.830800 4.442629 3.636875 14 N 3.615322 3.568913 3.709164 2.521380 1.445924 15 O 7.857590 2.466011 1.410704 2.384515 2.981014 16 O 6.242671 3.658085 2.445219 1.399020 2.486815 17 O 7.776739 4.815847 6.289014 6.832664 6.252197 18 O 6.217892 4.245742 5.365234 5.564034 5.331870 19 O 1.215797 7.742070 8.018073 6.705410 6.018437 20 O 8.700493 4.675283 5.761323 6.585124 6.597645 21 O 5.276041 1.446675 2.418252 2.323285 1.419845 22 O 6.912262 2.382617 3.813547 4.492726 4.147005 23 P 7.434498 3.905463 5.201481 5.808299 5.552564 24 H 3.374405 5.532987 6.340421 5.707410 5.193328 25 H 4.614927 5.111130 4.824498 3.566882 2.812165 26 H 7.892090 2.167672 2.860180 3.999308 4.360667 27 H 6.256358 2.150344 2.836048 3.269358 3.560769 28 H 7.346402 1.097035 2.182284 3.212684 2.912923 29 H 7.442119 2.221868 1.099214 2.189263 3.327088 30 H 5.196905 2.764709 2.146531 1.101903 2.140629 31 H 5.668380 2.777114 2.730313 2.168547 1.098066 32 H 3.873225 3.215721 4.091665 3.601785 2.981577 33 H 8.679387 2.738707 1.952176 3.237365 3.803731 34 H 5.679073 4.328185 3.268832 1.934597 2.786426 35 H 7.093791 4.755697 6.268221 6.635826 5.868567 36 H 6.680616 5.161935 6.204307 6.388860 6.239872 11 12 13 14 15 11 N 0.000000 12 N 2.381918 0.000000 13 N 3.570468 3.776302 0.000000 14 N 2.486954 4.098316 2.256428 0.000000 15 O 5.783126 8.013168 6.387892 4.377248 0.000000 16 O 4.924724 6.681860 4.602459 3.182839 2.656292 17 O 5.233344 6.826812 8.427038 6.681788 7.198615 18 O 3.633243 5.145092 7.164443 5.552907 6.618030 19 O 4.079359 2.307531 3.073695 4.611491 8.903913 20 O 5.934000 7.727102 9.247362 7.295395 6.771625 21 O 2.850600 5.176815 4.546267 2.326951 3.271446 22 O 4.077648 6.251164 6.978422 4.912028 4.768472 23 P 4.680759 6.498582 7.994969 6.110239 6.258207 24 H 2.076268 2.062546 5.164311 4.542971 7.593959 25 H 4.538929 5.585680 2.134254 2.158990 4.948058 26 H 5.089574 7.356318 7.637017 5.450808 3.799309 27 H 3.490738 5.665577 6.300703 4.287373 4.164133 28 H 4.818046 7.182355 6.447536 4.214238 2.479342 29 H 5.115987 7.315613 6.572728 4.526153 2.084247 30 H 3.309198 5.234770 4.428000 2.673801 3.303305 31 H 4.121417 6.081538 3.952530 2.073353 2.782806 32 H 1.013641 3.288973 4.342135 2.784618 5.274248 33 H 6.442039 8.739518 7.306633 5.234299 0.969257 34 H 4.775365 6.244126 4.008525 3.020357 3.611595 35 H 4.698443 6.192762 7.764939 6.147838 7.163874 36 H 4.306488 5.482527 7.873573 6.390186 7.487252 16 17 18 19 20 16 O 0.000000 17 O 8.223078 0.000000 18 O 6.929113 2.584253 0.000000 19 O 7.122737 8.899215 7.358299 0.000000 20 O 7.906733 2.580999 2.627827 9.877766 0.000000 21 O 3.602009 4.848991 4.151629 6.434202 5.298462 22 O 5.862285 2.483052 2.457398 8.120560 2.656254 23 P 7.191804 1.604670 1.627572 8.612209 1.471971 24 H 6.826036 5.064385 3.209259 4.367262 5.834787 25 H 3.358909 8.676936 7.704080 5.206920 9.315457 26 H 5.183933 4.265500 3.663826 9.098912 3.045899 27 H 4.588430 4.196469 2.658158 7.454755 3.427159 28 H 4.285338 4.868003 4.864809 8.503296 4.915038 29 H 2.924567 6.492810 5.360335 8.549822 5.519473 30 H 2.083168 6.626952 4.989993 6.250476 6.235597 31 H 2.667326 6.827118 6.227749 6.633990 7.290172 32 H 4.864834 4.367764 2.843483 5.086941 4.982990 33 H 3.569264 7.170148 6.800243 9.758152 6.574132 34 H 0.970341 8.641703 7.171419 6.462260 8.414352 35 H 8.014101 0.973837 2.709379 8.186172 3.421065 36 H 7.725034 2.986310 0.975147 7.762687 2.753757 21 22 23 24 25 21 O 0.000000 22 O 2.763303 0.000000 23 P 4.196478 1.611727 0.000000 24 H 4.625100 4.785096 4.676650 0.000000 25 H 4.093224 6.840710 8.166009 6.508000 0.000000 26 H 3.361650 2.083603 2.946350 6.009369 7.158789 27 H 2.629782 2.080077 2.814874 4.374956 6.224214 28 H 2.070892 2.615987 4.200215 6.344689 5.524768 29 H 3.248422 4.040921 5.209843 6.591511 5.708798 30 H 2.601864 4.400215 5.486537 4.984643 4.063888 31 H 2.097942 4.746830 6.259973 6.161102 2.581375 32 H 2.253524 3.068551 3.726072 2.379297 4.940060 33 H 3.823656 4.791179 6.229662 8.143685 5.882959 34 H 4.014593 6.380435 7.629254 6.639487 2.990062 35 H 4.509360 2.632186 2.180313 4.574160 8.108327 36 H 5.104119 3.335956 2.172916 3.445168 8.547726 26 27 28 29 30 26 H 0.000000 27 H 1.782226 0.000000 28 H 2.528743 3.062625 0.000000 29 H 2.585110 2.706264 2.887609 0.000000 30 H 3.933360 2.809308 3.770429 2.377904 0.000000 31 H 4.926968 4.439671 2.989010 3.797361 3.049707 32 H 4.156679 2.629105 4.032866 4.521795 3.128437 33 H 3.605354 4.379481 2.498151 2.301249 4.042542 34 H 5.859212 5.013092 5.040235 3.693177 2.254348 35 H 4.641120 4.323059 4.825004 6.611647 6.459258 36 H 4.352153 3.408546 5.790351 6.092782 5.725088 31 32 33 34 35 31 H 0.000000 32 H 3.951508 0.000000 33 H 3.605664 5.823741 0.000000 34 H 3.073358 4.911662 4.533561 0.000000 35 H 6.420526 3.920914 7.243646 8.368273 0.000000 36 H 7.166349 3.639705 7.643625 7.926452 3.229143 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354902 -2.609421 -0.538660 2 6 0 3.364469 1.116798 0.822622 3 6 0 -2.360049 0.915997 -0.379750 4 6 0 3.350152 -0.925571 0.191851 5 6 0 2.036137 -0.501764 0.168991 6 6 0 3.687846 -2.301867 -0.199164 7 6 0 -1.391776 1.827488 0.343509 8 6 0 -0.783701 2.960770 -0.544791 9 6 0 0.657712 2.463057 -0.748439 10 6 0 0.916517 1.743322 0.590263 11 7 0 0.996965 -1.318942 -0.196945 12 7 0 2.547221 -3.089102 -0.566768 13 7 0 4.164678 0.107784 0.626636 14 7 0 2.020767 0.809921 0.580688 15 8 0 -0.722627 4.192286 0.140574 16 8 0 1.546466 3.499399 -1.054001 17 8 0 -3.922834 -2.133576 1.390453 18 8 0 -2.501254 -2.117232 -0.767603 19 8 0 4.806521 -2.777744 -0.215604 20 8 0 -4.906401 -1.058936 -0.740111 21 8 0 -0.285441 1.019805 0.808846 22 8 0 -2.811079 -0.073780 0.561726 23 15 0 -3.678411 -1.322756 0.027444 24 1 0 0.504211 -3.242006 -0.805144 25 1 0 3.644743 2.105702 1.167960 26 1 0 -3.217775 1.475846 -0.770437 27 1 0 -1.852230 0.421070 -1.216603 28 1 0 -1.877048 2.280280 1.216994 29 1 0 -1.308848 3.056411 -1.505700 30 1 0 0.635508 1.687739 -1.531113 31 1 0 1.100458 2.489822 1.374261 32 1 0 0.033714 -1.022405 -0.088866 33 1 0 -1.618976 4.553686 0.214107 34 1 0 2.380811 3.103278 -1.351522 35 1 0 -3.098719 -2.342235 1.865483 36 1 0 -2.877153 -2.828114 -1.319199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3019520 0.1726882 0.1174413 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2261.7328901787 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06423826 A.U. after 13 cycles Convg = 0.7664D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003997947 RMS 0.000793499 Step number 6 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.91D-01 RLast= 4.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00325 0.00766 0.01203 0.01318 Eigenvalues --- 0.01345 0.01799 0.02124 0.02271 0.02289 Eigenvalues --- 0.02347 0.02359 0.02401 0.02566 0.02650 Eigenvalues --- 0.02864 0.02909 0.03048 0.03319 0.03732 Eigenvalues --- 0.04076 0.04728 0.05012 0.05177 0.05348 Eigenvalues --- 0.05417 0.05479 0.05524 0.05660 0.05730 Eigenvalues --- 0.05768 0.05987 0.06968 0.07847 0.08491 Eigenvalues --- 0.09770 0.11525 0.13060 0.13656 0.14076 Eigenvalues --- 0.14275 0.15552 0.15606 0.15917 0.15998 Eigenvalues --- 0.16002 0.16015 0.16019 0.16110 0.16780 Eigenvalues --- 0.17554 0.18973 0.20069 0.21273 0.21870 Eigenvalues --- 0.22100 0.23060 0.23663 0.24319 0.24495 Eigenvalues --- 0.24696 0.24994 0.25009 0.25067 0.25527 Eigenvalues --- 0.27406 0.27559 0.28143 0.34006 0.34111 Eigenvalues --- 0.34160 0.34184 0.34201 0.34235 0.38195 Eigenvalues --- 0.38851 0.39785 0.40059 0.41460 0.41658 Eigenvalues --- 0.44298 0.45988 0.49673 0.50174 0.50619 Eigenvalues --- 0.51152 0.51553 0.51751 0.54687 0.55641 Eigenvalues --- 0.56794 0.59538 0.60714 0.63182 0.65493 Eigenvalues --- 0.71921 0.77239 0.82576 0.94093 0.95771 Eigenvalues --- 1.00102 1.034161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.954 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.24865 -0.24865 Cosine: 0.954 > 0.500 Length: 1.049 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.32633073 RMS(Int)= 0.01363073 Iteration 2 RMS(Cart)= 0.04063064 RMS(Int)= 0.00096984 Iteration 3 RMS(Cart)= 0.00056741 RMS(Int)= 0.00095350 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00095350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61181 -0.00185 0.00322 0.00386 0.00713 2.61893 R2 2.42924 0.00072 -0.00124 -0.00123 -0.00242 2.42682 R3 2.06565 -0.00194 0.00459 0.00631 0.01089 2.07654 R4 2.46162 0.00134 -0.00158 -0.00155 -0.00322 2.45840 R5 2.64443 -0.00136 0.00251 0.00264 0.00514 2.64957 R6 2.04906 -0.00123 0.00232 0.00286 0.00518 2.05424 R7 2.86060 0.00098 -0.00060 0.00141 0.00081 2.86141 R8 2.71849 0.00051 0.00730 0.01575 0.02305 2.74155 R9 2.07161 -0.00036 -0.00034 -0.00170 -0.00204 2.06957 R10 2.07281 0.00007 -0.00042 -0.00022 -0.00064 2.07217 R11 2.60945 0.00064 -0.00085 -0.00083 -0.00166 2.60778 R12 2.77804 -0.00221 0.00265 0.00173 0.00433 2.78237 R13 2.61870 -0.00086 0.00262 0.00420 0.00677 2.62546 R14 2.59214 -0.00078 0.00094 0.00098 0.00192 2.59406 R15 2.59811 -0.00069 0.00176 0.00208 0.00394 2.60206 R16 2.70957 0.00007 0.00789 0.01646 0.02436 2.73392 R17 2.29752 0.00055 -0.00147 -0.00201 -0.00348 2.29404 R18 2.95376 -0.00133 -0.00005 -0.00874 -0.01034 2.94342 R19 2.73382 -0.00051 0.00148 0.00275 0.00329 2.73711 R20 2.07309 -0.00016 -0.00037 -0.00098 -0.00135 2.07175 R21 2.90727 0.00022 -0.00076 -0.00374 -0.00445 2.90282 R22 2.66584 0.00144 -0.00079 0.00194 0.00115 2.66699 R23 2.07721 -0.00006 -0.00019 -0.00019 -0.00039 2.07683 R24 2.91356 0.00010 0.00072 0.00258 0.00485 2.91842 R25 2.64376 0.00056 -0.00173 -0.00239 -0.00412 2.63964 R26 2.08229 0.00013 0.00048 0.00146 0.00194 2.08424 R27 2.73240 -0.00035 0.00069 0.00045 0.00114 2.73354 R28 2.68312 -0.00150 -0.00008 -0.00224 -0.00139 2.68173 R29 2.07504 -0.00006 -0.00035 -0.00056 -0.00091 2.07414 R30 1.91550 -0.00164 0.00271 0.00382 0.00653 1.92203 R31 1.83163 0.00033 -0.00041 -0.00035 -0.00076 1.83087 R32 1.83368 0.00018 -0.00043 -0.00058 -0.00101 1.83267 R33 3.03239 -0.00044 0.00996 0.01997 0.02994 3.06232 R34 1.84028 -0.00171 0.00398 0.00649 0.01048 1.85076 R35 3.07567 0.00400 0.01261 0.03012 0.04272 3.11839 R36 1.84276 -0.00204 0.00426 0.00664 0.01090 1.85366 R37 2.78162 -0.00125 0.00002 -0.00067 -0.00065 2.78097 R38 3.04572 -0.00032 0.00981 0.01971 0.02952 3.07524 A1 2.20685 -0.00055 0.00250 0.00356 0.00614 2.21299 A2 1.98130 0.00013 -0.00340 -0.00784 -0.01129 1.97001 A3 2.09504 0.00042 0.00090 0.00427 0.00513 2.10016 A4 1.97576 -0.00035 0.00064 -0.00001 -0.00037 1.97539 A5 2.20877 -0.00032 0.00204 0.00276 0.00461 2.21338 A6 2.09816 0.00072 -0.00277 -0.00091 -0.00386 2.09430 A7 1.87774 0.00008 -0.00498 -0.00986 -0.01488 1.86286 A8 1.94254 0.00049 0.00626 0.01498 0.02124 1.96378 A9 1.91780 -0.00062 -0.00037 -0.00483 -0.00538 1.91242 A10 1.91697 -0.00029 0.00004 -0.00140 -0.00122 1.91575 A11 1.91135 0.00022 -0.00210 -0.00204 -0.00431 1.90704 A12 1.89733 0.00011 0.00110 0.00285 0.00388 1.90121 A13 2.09616 -0.00027 0.00189 0.00244 0.00443 2.10059 A14 1.91310 0.00002 0.00027 0.00139 0.00122 1.91432 A15 2.27386 0.00026 -0.00217 -0.00364 -0.00559 2.26827 A16 2.14418 -0.00020 0.00111 0.00229 0.00352 2.14770 A17 1.87391 -0.00029 0.00020 -0.00138 -0.00146 1.87245 A18 2.26501 0.00049 -0.00132 -0.00093 -0.00208 2.26292 A19 1.98174 0.00051 -0.00255 -0.00327 -0.00601 1.97572 A20 2.19125 -0.00024 0.00284 0.00466 0.00738 2.19863 A21 2.11016 -0.00026 -0.00030 -0.00109 -0.00151 2.10865 A22 1.99751 -0.00079 0.00178 -0.00203 0.00162 1.99913 A23 1.88250 -0.00036 -0.00270 -0.01497 -0.01603 1.86646 A24 1.92411 0.00054 -0.00045 0.00653 0.00495 1.92906 A25 1.86511 0.00063 -0.00119 -0.00051 -0.00636 1.85875 A26 1.90216 0.00026 0.00266 0.00828 0.01150 1.91366 A27 1.88873 -0.00028 -0.00027 0.00237 0.00347 1.89220 A28 1.77742 -0.00051 0.00037 -0.01274 -0.01731 1.76011 A29 1.95378 -0.00023 -0.00092 -0.00023 -0.00017 1.95360 A30 1.95415 0.00027 -0.00027 0.00040 0.00174 1.95589 A31 1.88196 0.00120 -0.00506 -0.00020 -0.00412 1.87784 A32 1.93911 -0.00036 0.00210 0.00617 0.01006 1.94917 A33 1.94919 -0.00034 0.00332 0.00523 0.00755 1.95674 A34 1.76538 -0.00023 0.00073 -0.00983 -0.01187 1.75351 A35 1.96542 0.00036 0.00033 0.00034 0.00179 1.96721 A36 1.87840 0.00010 -0.00250 0.00535 0.00326 1.88166 A37 2.01397 -0.00022 0.00095 -0.00119 0.00101 2.01498 A38 1.86675 0.00034 -0.00257 0.00258 0.00027 1.86702 A39 1.95938 -0.00030 0.00252 0.00225 0.00422 1.96360 A40 2.00843 -0.00002 -0.00055 -0.00259 -0.00203 2.00639 A41 1.80231 0.00014 0.00169 0.00686 0.00673 1.80903 A42 1.90784 0.00026 -0.00081 0.00422 0.00323 1.91107 A43 1.89502 -0.00068 -0.00040 -0.01660 -0.01618 1.87884 A44 1.89194 0.00016 -0.00011 0.00075 0.00036 1.89230 A45 1.95877 0.00013 0.00027 0.00776 0.00826 1.96703 A46 2.01087 0.00076 -0.00190 -0.00224 -0.00443 2.00644 A47 2.14792 -0.00145 0.00076 -0.00832 -0.00790 2.14002 A48 2.11436 0.00064 0.00005 0.00582 0.00545 2.11981 A49 2.12629 -0.00024 -0.00107 -0.00299 -0.00398 2.12231 A50 1.83770 -0.00005 -0.00023 0.00100 -0.00013 1.83757 A51 1.82374 0.00074 -0.00083 0.00199 0.00062 1.82436 A52 2.20261 0.00025 -0.00041 0.00108 0.00065 2.20326 A53 2.24772 -0.00097 -0.00016 -0.00421 -0.00436 2.24336 A54 1.89898 -0.00038 0.00300 0.00336 0.00636 1.90534 A55 1.88683 -0.00044 0.00224 0.00067 0.00291 1.88974 A56 1.97544 0.00017 -0.00768 -0.01290 -0.02058 1.95487 A57 1.93196 0.00108 -0.00622 -0.00606 -0.01229 1.91967 A58 1.88954 -0.00007 0.00537 0.02015 0.01835 1.90789 A59 2.07710 -0.00024 -0.00792 -0.01561 -0.02352 2.05358 A60 1.85297 -0.00007 -0.00149 -0.00466 -0.00631 1.84666 A61 1.98932 0.00023 0.00343 0.00933 0.01275 2.00207 A62 1.76395 0.00084 -0.00457 -0.00550 -0.01020 1.75375 A63 2.02211 -0.00096 0.00221 -0.00060 0.00165 2.02376 A64 1.72236 0.00063 -0.00580 -0.01044 -0.01633 1.70604 A65 2.07477 -0.00043 0.00424 0.00830 0.01255 2.08732 D1 -0.02417 -0.00015 -0.00245 -0.01290 -0.01533 -0.03949 D2 -3.01536 0.00017 0.00686 0.02182 0.02847 -2.98689 D3 3.12044 -0.00003 -0.00289 -0.00812 -0.01095 3.10950 D4 0.12925 0.00029 0.00642 0.02660 0.03285 0.16210 D5 0.02532 0.00020 0.00007 0.01181 0.01186 0.03718 D6 -3.11946 0.00007 0.00052 0.00673 0.00716 -3.11231 D7 0.03315 -0.00205 0.01749 -0.08735 -0.06980 -0.03665 D8 3.14076 -0.00049 0.00453 -0.02411 -0.01946 3.12130 D9 -0.02814 0.00175 -0.01584 0.07428 0.05844 0.03030 D10 -3.03498 0.00169 -0.00314 0.08296 0.07985 -2.95512 D11 -3.13814 0.00033 -0.00374 0.01541 0.01173 -3.12642 D12 0.13820 0.00027 0.00896 0.02409 0.03314 0.17134 D13 3.12790 -0.00032 -0.01562 -0.16146 -0.17862 2.94927 D14 1.05498 -0.00038 -0.01335 -0.14915 -0.16063 0.89435 D15 -1.00383 -0.00013 -0.01117 -0.14686 -0.15813 -1.16197 D16 -1.05441 -0.00033 -0.01494 -0.16053 -0.17714 -1.23155 D17 -3.12732 -0.00039 -0.01266 -0.14823 -0.15915 2.99671 D18 1.09705 -0.00014 -0.01048 -0.14593 -0.15665 0.94039 D19 1.04820 -0.00028 -0.00984 -0.15045 -0.16193 0.88627 D20 -1.02472 -0.00034 -0.00757 -0.13814 -0.14394 -1.16866 D21 -3.08353 -0.00009 -0.00539 -0.13585 -0.14144 3.05821 D22 -2.97915 0.00228 0.02105 0.12861 0.14962 -2.82953 D23 1.18708 0.00181 0.01646 0.11728 0.13370 1.32078 D24 -0.89534 0.00171 0.01638 0.11589 0.13234 -0.76300 D25 0.01070 -0.00010 -0.00023 -0.00512 -0.00535 0.00535 D26 3.13960 -0.00010 -0.00141 -0.00574 -0.00718 3.13242 D27 -3.12018 -0.00051 0.00412 -0.02208 -0.01796 -3.13813 D28 0.00872 -0.00051 0.00295 -0.02270 -0.01979 -0.01107 D29 -0.01008 0.00013 -0.00204 0.00302 0.00096 -0.00912 D30 -3.14146 -0.00061 0.00132 -0.03133 -0.03004 3.11168 D31 3.11829 0.00064 -0.00744 0.02401 0.01651 3.13480 D32 -0.01310 -0.00011 -0.00408 -0.01034 -0.01449 -0.02758 D33 -0.02541 0.00156 -0.01238 0.06675 0.05445 0.02904 D34 3.12833 0.00110 -0.00742 0.04746 0.04018 -3.11468 D35 0.00515 0.00011 0.00241 0.00912 0.01148 0.01663 D36 2.99950 -0.00041 -0.00665 -0.02618 -0.03301 2.96649 D37 -3.12068 0.00011 0.00386 0.00990 0.01373 -3.10695 D38 -0.12633 -0.00040 -0.00521 -0.02541 -0.03076 -0.15709 D39 0.01037 -0.00065 0.00705 -0.02757 -0.02047 -0.01010 D40 3.01243 -0.00046 -0.00612 -0.03598 -0.04201 2.97042 D41 3.13808 -0.00066 0.00578 -0.02823 -0.02241 3.11568 D42 -0.14304 -0.00047 -0.00738 -0.03664 -0.04395 -0.18699 D43 -0.00679 -0.00018 0.00218 -0.00608 -0.00386 -0.01064 D44 3.12512 0.00053 -0.00101 0.02653 0.02542 -3.13265 D45 -1.86263 0.00134 0.02051 0.17681 0.19689 -1.66575 D46 2.41443 0.00032 0.02657 0.18404 0.21094 2.62538 D47 0.21018 0.00075 0.02306 0.17689 0.19954 0.40972 D48 0.22006 0.00085 0.01739 0.15647 0.17349 0.39356 D49 -1.78605 -0.00017 0.02344 0.16370 0.18755 -1.59850 D50 2.29288 0.00025 0.01993 0.15656 0.17615 2.46903 D51 2.25733 0.00099 0.01780 0.16323 0.18002 2.43735 D52 0.25121 -0.00003 0.02386 0.17046 0.19408 0.44529 D53 -1.95304 0.00040 0.02035 0.16332 0.18268 -1.77037 D54 2.42013 -0.00156 -0.02164 -0.17345 -0.19522 2.22491 D55 0.26452 -0.00078 -0.02149 -0.16208 -0.18449 0.08004 D56 -1.78162 -0.00128 -0.02384 -0.17271 -0.19635 -1.97797 D57 -0.57417 -0.00035 -0.00733 -0.09457 -0.10118 -0.67534 D58 -2.73395 -0.00012 -0.00908 -0.08711 -0.09583 -2.82979 D59 1.38050 -0.00005 -0.01071 -0.09405 -0.10479 1.27571 D60 1.48420 -0.00036 -0.01029 -0.10097 -0.11105 1.37315 D61 -0.67558 -0.00013 -0.01205 -0.09351 -0.10571 -0.78129 D62 -2.84432 -0.00005 -0.01368 -0.10045 -0.11467 -2.95899 D63 -2.65766 -0.00021 -0.00817 -0.09071 -0.09801 -2.75567 D64 1.46575 0.00002 -0.00993 -0.08325 -0.09267 1.37308 D65 -0.70299 0.00009 -0.01156 -0.09019 -0.10163 -0.80462 D66 -1.27853 -0.00017 -0.01072 -0.03974 -0.05272 -1.33125 D67 3.06355 -0.00012 -0.00783 -0.02436 -0.02987 3.03368 D68 0.92842 -0.00026 -0.00918 -0.03523 -0.04447 0.88395 D69 2.82068 -0.00062 -0.00565 -0.01497 -0.02095 2.79973 D70 0.75871 0.00012 -0.00598 0.00210 -0.00459 0.75412 D71 -1.32930 -0.00023 -0.00682 -0.01257 -0.01942 -1.34872 D72 -1.33629 -0.00046 -0.00427 -0.02187 -0.02627 -1.36255 D73 2.88493 0.00028 -0.00460 -0.00479 -0.00991 2.87503 D74 0.79692 -0.00007 -0.00543 -0.01946 -0.02474 0.77218 D75 0.85715 -0.00074 -0.00233 -0.01768 -0.01976 0.83739 D76 -1.20482 0.00000 -0.00266 -0.00061 -0.00340 -1.20821 D77 2.99036 -0.00035 -0.00349 -0.01528 -0.01823 2.97213 D78 -2.93503 0.00004 0.00931 0.02526 0.03360 -2.90143 D79 1.33338 0.00024 0.00748 0.03863 0.04707 1.38044 D80 -0.81163 0.00021 0.00815 0.03420 0.04238 -0.76925 D81 1.51416 0.00033 -0.00686 -0.00167 -0.00811 1.50606 D82 -1.45978 0.00010 0.00898 0.00851 0.01793 -1.44185 D83 -2.75982 0.00004 -0.00534 -0.00581 -0.01170 -2.77153 D84 0.54942 -0.00019 0.01049 0.00437 0.01433 0.56375 D85 -0.62757 -0.00012 -0.00533 -0.00595 -0.01119 -0.63876 D86 2.68167 -0.00035 0.01050 0.00423 0.01485 2.69652 D87 -0.64214 0.00047 0.01702 0.10063 0.11892 -0.52322 D88 -2.78168 0.00074 0.01693 0.10809 0.12560 -2.65608 D89 1.41046 0.00092 0.01717 0.11335 0.13081 1.54127 D90 0.84198 0.00119 0.00035 0.01243 0.01283 0.85481 D91 3.08912 0.00003 0.00453 0.01471 0.01925 3.10837 D92 -0.94744 0.00024 0.00863 0.02676 0.03532 -0.91212 D93 1.52070 0.00047 0.01372 0.04375 0.05740 1.57810 D94 -0.70708 0.00094 0.00878 0.03563 0.04442 -0.66266 D95 -2.94267 0.00156 0.00644 0.03328 0.03978 -2.90288 D96 3.12952 0.00124 0.00981 0.04415 0.05408 -3.09958 D97 1.23629 0.00096 0.01408 0.05294 0.06687 1.30316 D98 -0.96319 0.00195 0.01328 0.05709 0.07041 -0.89278 Item Value Threshold Converged? Maximum Force 0.003998 0.002500 NO RMS Force 0.000793 0.001667 YES Maximum Displacement 1.891188 0.010000 NO RMS Displacement 0.351904 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.451362 0.000000 3 C 4.779763 5.684689 0.000000 4 C 2.712148 2.139067 5.740119 0.000000 5 C 2.326075 2.197832 4.383494 1.379980 0.000000 6 C 2.385218 3.584855 6.528032 1.472365 2.475036 7 C 5.157152 4.832409 1.514191 5.410396 4.067305 8 C 5.934348 4.735466 2.584197 5.685556 4.493978 9 C 5.121780 3.406133 3.270454 4.403448 3.386830 10 C 4.519567 2.540893 3.437601 3.630546 2.543655 11 N 1.385879 3.551258 3.721022 2.419743 1.372717 12 N 1.284220 4.513804 5.984416 2.437049 2.743233 13 N 4.083684 1.300928 6.413973 1.389334 2.264084 14 N 3.661866 1.402094 4.311680 2.220225 1.376950 15 O 7.056593 5.107141 3.756551 6.462487 5.360761 16 O 6.148515 3.550015 4.601863 4.929086 4.220017 17 O 4.454848 7.467687 3.875471 6.612277 5.531608 18 O 2.618960 5.962658 3.095270 4.874048 3.860790 19 O 3.475627 4.284756 7.729051 2.396108 3.610071 20 O 5.264588 8.113197 3.223719 7.385217 6.217239 21 O 4.182997 3.644118 2.380916 4.153272 2.829260 22 O 4.317271 5.977278 1.450764 5.716096 4.382839 23 P 4.104090 6.911015 2.635343 6.164611 4.982380 24 H 1.098858 5.467576 4.714974 3.808720 3.288699 25 H 5.518583 1.087059 6.201123 3.203364 3.228161 26 H 5.765572 6.686777 1.095168 6.807705 5.460760 27 H 4.245749 5.397894 1.096546 5.249629 3.975144 28 H 5.967426 5.508576 2.158444 6.222861 4.890156 29 H 6.377115 5.578790 2.667894 6.360553 5.184875 30 H 4.462332 3.633171 3.043210 4.095438 3.085366 31 H 5.453917 2.710763 4.206650 4.263091 3.361254 32 H 2.115327 4.071431 2.826305 3.334995 2.091895 33 H 7.716549 6.042537 3.908908 7.331302 6.169459 34 H 5.898659 3.147322 5.126131 4.434481 3.961286 35 H 3.990714 6.852440 4.027889 5.992300 4.967743 36 H 2.876295 6.646692 3.906110 5.347403 4.503273 6 7 8 9 10 6 C 0.000000 7 C 6.474354 0.000000 8 C 6.878662 1.557588 0.000000 9 C 5.651442 2.384581 1.536106 0.000000 10 C 4.968284 2.339109 2.367859 1.544359 0.000000 11 N 2.875288 3.860146 4.616249 3.836013 3.161647 12 N 1.446728 6.241268 6.870057 5.855656 5.233590 13 N 2.593423 5.787895 5.796202 4.405622 3.633533 14 N 3.619447 3.544255 3.695654 2.522444 1.446526 15 O 7.781778 2.461721 1.411311 2.379478 2.888959 16 O 6.236855 3.655499 2.442895 1.396840 2.488011 17 O 6.729362 4.827352 6.274512 6.564654 6.008217 18 O 4.939035 4.150358 5.186179 5.028909 4.804218 19 O 1.213955 7.649825 7.973543 6.670058 6.018823 20 O 7.577681 4.685508 5.759171 6.255452 6.330212 21 O 5.264474 1.448414 2.409435 2.330945 1.419108 22 O 6.319776 2.379602 3.801672 4.293838 3.978639 23 P 6.407320 3.890991 5.156095 5.471681 5.253729 24 H 3.391124 5.375234 6.305319 5.709075 5.191873 25 H 4.620449 5.145813 4.831833 3.575660 2.815389 26 H 7.576462 2.182256 2.955701 3.961362 4.349402 27 H 5.945669 2.146556 2.759905 3.024647 3.435505 28 H 7.309341 1.096323 2.185442 3.259395 3.017460 29 H 7.451522 2.218099 1.099009 2.194246 3.341177 30 H 5.152908 2.683759 2.147679 1.102930 2.143810 31 H 5.677905 2.864013 2.731099 2.172826 1.097585 32 H 3.884136 3.092833 4.087385 3.637786 2.992902 33 H 8.615276 2.763943 1.956626 3.233931 3.736287 34 H 5.692010 4.314819 3.263958 1.934229 2.810330 35 H 6.127805 4.719019 6.193861 6.343354 5.582230 36 H 5.173184 5.056218 5.998198 5.789496 5.669874 11 12 13 14 15 11 N 0.000000 12 N 2.387861 0.000000 13 N 3.576002 3.787651 0.000000 14 N 2.488546 4.105676 2.257058 0.000000 15 O 5.689057 7.931526 6.318483 4.299970 0.000000 16 O 4.939406 6.689196 4.573394 3.196351 2.696042 17 O 4.300114 5.628792 7.728025 6.176050 7.275010 18 O 2.527944 3.842751 6.072661 4.726383 6.462550 19 O 4.087674 2.316495 3.079015 4.616176 8.828239 20 O 4.992008 6.480689 8.464309 6.753972 6.949442 21 O 2.823430 5.160234 4.539706 2.313243 3.158130 22 O 3.454016 5.586771 6.565065 4.579382 4.826570 23 P 3.745281 5.365852 7.246431 5.556875 6.317934 24 H 2.076543 2.069289 5.173799 4.544950 7.499283 25 H 4.544145 5.598199 2.137535 2.161360 4.911436 26 H 4.779042 6.983495 7.456258 5.338098 3.998092 27 H 3.283804 5.390629 5.992181 4.076501 4.122901 28 H 4.688374 7.071532 6.534309 4.281400 2.521688 29 H 5.156594 7.340877 6.552353 4.545776 2.089821 30 H 3.309104 5.207984 4.363913 2.667295 3.313756 31 H 4.119110 6.090560 3.963375 2.073773 2.681235 32 H 1.017096 3.292443 4.351926 2.792931 5.188788 33 H 6.361724 8.668727 7.249386 5.173788 0.968853 34 H 4.815038 6.272877 3.994773 3.062979 3.646549 35 H 3.819606 5.111206 7.080533 5.624213 7.125154 36 H 3.175562 3.934436 6.616531 5.489942 7.320054 16 17 18 19 20 16 O 0.000000 17 O 7.956838 0.000000 18 O 6.323509 2.608812 0.000000 19 O 7.100793 7.828394 6.055080 0.000000 20 O 7.571794 2.604909 2.648456 8.699551 0.000000 21 O 3.605044 4.698995 3.880953 6.424998 5.158371 22 O 5.684735 2.496780 2.468905 7.528788 2.679434 23 P 6.846750 1.620512 1.650181 7.559688 1.471626 24 H 6.846006 3.720558 1.984367 4.382538 4.527709 25 H 3.382612 8.272727 6.874799 5.215378 8.871559 26 H 5.173475 4.286438 3.797164 8.771163 3.115337 27 H 4.309366 4.194252 2.677504 7.114978 3.266397 28 H 4.382315 4.991401 4.861431 8.484066 5.049442 29 H 2.888559 6.537657 5.331912 8.539924 5.567838 30 H 2.084956 6.177588 4.309750 6.185813 5.666205 31 H 2.663887 6.750584 5.807467 6.647323 7.209695 32 H 4.910459 3.535072 2.024532 5.096212 4.200113 33 H 3.587994 7.417977 6.842645 9.693141 6.969359 34 H 0.969805 8.247791 6.405273 6.454275 7.910362 35 H 7.714176 0.979381 2.718771 7.212971 3.436877 36 H 7.024735 3.031792 0.980914 6.191392 2.755333 21 22 23 24 25 21 O 0.000000 22 O 2.642133 0.000000 23 P 4.027952 1.627348 0.000000 24 H 4.596458 4.058301 3.458005 0.000000 25 H 4.088203 6.613516 7.698500 6.514537 0.000000 26 H 3.356539 2.092520 3.007229 5.594469 7.134480 27 H 2.678283 2.087320 2.754481 4.219331 6.004774 28 H 2.074388 2.686196 4.293696 6.128844 5.708008 29 H 3.294208 4.077211 5.238857 6.642226 5.714710 30 H 2.613019 4.054216 4.956127 4.991363 4.060480 31 H 2.102582 4.721654 6.122180 6.157018 2.583244 32 H 2.229241 2.441746 2.902655 2.371126 4.948636 33 H 3.739308 4.978049 6.474965 8.058783 5.854181 34 H 4.033983 6.122485 7.145618 6.683381 3.043092 35 H 4.318457 2.611718 2.185089 3.395477 7.661818 36 H 4.828470 3.346648 2.189054 2.021642 7.601998 26 27 28 29 30 26 H 0.000000 27 H 1.783546 0.000000 28 H 2.495238 3.061117 0.000000 29 H 2.705269 2.685164 2.826893 0.000000 30 H 3.773057 2.446207 3.731067 2.419580 0.000000 31 H 5.018299 4.377146 3.212134 3.797848 3.052794 32 H 3.882743 2.571317 3.860060 4.607288 3.185877 33 H 3.902371 4.431582 2.526961 2.299014 4.055632 34 H 5.785210 4.672463 5.133702 3.658153 2.246250 35 H 4.632822 4.350747 4.880831 6.611172 6.029464 36 H 4.477665 3.370227 5.788681 6.036482 4.963843 31 32 33 34 35 31 H 0.000000 32 H 3.951342 0.000000 33 H 3.532342 5.751639 0.000000 34 H 3.093865 4.982012 4.550616 0.000000 35 H 6.270484 3.129058 7.354266 7.964735 0.000000 36 H 6.702562 2.889798 7.694096 7.032728 3.275659 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816260 -2.557521 0.241501 2 6 0 -3.268122 1.048357 -0.653283 3 6 0 2.330053 1.039445 0.334670 4 6 0 -3.012244 -1.008994 -0.126555 5 6 0 -1.743160 -0.477598 -0.233264 6 6 0 -3.197874 -2.430621 0.208673 7 6 0 1.459023 2.023406 -0.417596 8 6 0 0.829939 3.139414 0.468329 9 6 0 -0.548818 2.530447 0.764651 10 6 0 -0.868688 1.882649 -0.600298 11 7 0 -0.602954 -1.218609 -0.045684 12 7 0 -1.950633 -3.142236 0.384785 13 7 0 -3.956031 -0.019879 -0.373879 14 7 0 -1.882759 0.851737 -0.563980 15 8 0 0.622419 4.332942 -0.255705 16 8 0 -1.472700 3.478597 1.210314 17 8 0 3.363241 -2.327248 -1.283100 18 8 0 1.695832 -1.969115 0.691080 19 8 0 -4.262288 -2.995253 0.356662 20 8 0 4.274582 -1.446178 0.992581 21 8 0 0.355030 1.269455 -0.974964 22 8 0 2.605821 -0.055590 -0.576135 23 15 0 3.133205 -1.455861 0.063684 24 1 0 0.118340 -3.124564 0.353192 25 1 0 -3.662225 2.025778 -0.919793 26 1 0 3.271213 1.485780 0.672894 27 1 0 1.784473 0.656995 1.205582 28 1 0 2.018553 2.479442 -1.242751 29 1 0 1.405315 3.308904 1.389218 30 1 0 -0.406511 1.708179 1.485816 31 1 0 -1.187926 2.658394 -1.308111 32 1 0 0.315485 -0.846724 -0.275152 33 1 0 1.470591 4.786924 -0.370515 34 1 0 -2.235411 3.008769 1.581873 35 1 0 2.570150 -2.330971 -1.857713 36 1 0 1.847922 -2.710868 1.314669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2815743 0.2188520 0.1327324 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2325.4275649382 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.04878895 A.U. after 17 cycles Convg = 0.5809D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.104732548 RMS 0.020724625 Step number 7 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.01D+00 RLast= 9.72D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00254 0.00342 0.01118 0.01229 0.01308 Eigenvalues --- 0.01345 0.01837 0.02195 0.02271 0.02347 Eigenvalues --- 0.02353 0.02400 0.02489 0.02569 0.02812 Eigenvalues --- 0.02866 0.02914 0.03033 0.03258 0.03779 Eigenvalues --- 0.04206 0.04725 0.05203 0.05220 0.05407 Eigenvalues --- 0.05452 0.05524 0.05591 0.05689 0.05789 Eigenvalues --- 0.05893 0.07146 0.07875 0.08319 0.08930 Eigenvalues --- 0.10746 0.11553 0.12899 0.13919 0.14033 Eigenvalues --- 0.14233 0.15546 0.15671 0.15821 0.16001 Eigenvalues --- 0.16003 0.16011 0.16019 0.16065 0.17580 Eigenvalues --- 0.17667 0.19746 0.20053 0.21170 0.21988 Eigenvalues --- 0.22627 0.23060 0.23637 0.24315 0.24477 Eigenvalues --- 0.24964 0.25002 0.25044 0.25286 0.27352 Eigenvalues --- 0.27449 0.28050 0.34006 0.34110 0.34160 Eigenvalues --- 0.34181 0.34200 0.34235 0.37164 0.38874 Eigenvalues --- 0.39718 0.39913 0.41460 0.41595 0.44292 Eigenvalues --- 0.45907 0.49153 0.50189 0.50547 0.51139 Eigenvalues --- 0.51551 0.51715 0.54566 0.55608 0.56700 Eigenvalues --- 0.59287 0.60622 0.63018 0.65431 0.71845 Eigenvalues --- 0.77234 0.82252 0.92718 0.95707 0.99727 Eigenvalues --- 1.03220 1.261951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.678 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.23382602 RMS(Int)= 0.00716443 Iteration 2 RMS(Cart)= 0.04349067 RMS(Int)= 0.00025945 Iteration 3 RMS(Cart)= 0.00053103 RMS(Int)= 0.00016449 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016449 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61893 0.00665 0.00000 -0.00214 -0.00214 2.61679 R2 2.42682 -0.00420 0.00000 0.00087 0.00087 2.42770 R3 2.07654 -0.01535 0.00000 -0.00837 -0.00837 2.06817 R4 2.45840 -0.01299 0.00000 -0.00121 -0.00121 2.45719 R5 2.64957 0.00204 0.00000 -0.00254 -0.00254 2.64703 R6 2.05424 -0.00305 0.00000 -0.00319 -0.00319 2.05106 R7 2.86141 0.02711 0.00000 0.01305 0.01305 2.87446 R8 2.74155 -0.00196 0.00000 -0.00579 -0.00579 2.73575 R9 2.06957 -0.00045 0.00000 -0.00024 -0.00024 2.06933 R10 2.07217 -0.00011 0.00000 0.00045 0.00045 2.07262 R11 2.60778 0.01648 0.00000 0.00683 0.00683 2.61461 R12 2.78237 -0.00999 0.00000 -0.00593 -0.00593 2.77644 R13 2.62546 -0.01827 0.00000 -0.00706 -0.00706 2.61840 R14 2.59406 -0.01552 0.00000 -0.00463 -0.00462 2.58944 R15 2.60206 0.01503 0.00000 0.00215 0.00215 2.60421 R16 2.73392 -0.02077 0.00000 -0.01059 -0.01059 2.72333 R17 2.29404 0.00205 0.00000 0.00229 0.00229 2.29633 R18 2.94342 -0.01277 0.00000 -0.00718 -0.00725 2.93617 R19 2.73711 0.03509 0.00000 0.01052 0.01046 2.74756 R20 2.07175 -0.00004 0.00000 0.00010 0.00010 2.07185 R21 2.90282 -0.01297 0.00000 -0.00532 -0.00532 2.89750 R22 2.66699 0.00038 0.00000 0.00262 0.00262 2.66961 R23 2.07683 0.00008 0.00000 0.00014 0.00014 2.07697 R24 2.91842 0.00444 0.00000 -0.00093 -0.00082 2.91759 R25 2.63964 0.00183 0.00000 0.00272 0.00272 2.64236 R26 2.08424 -0.00083 0.00000 -0.00048 -0.00048 2.08375 R27 2.73354 0.02526 0.00000 0.00702 0.00702 2.74056 R28 2.68173 0.04109 0.00000 0.01200 0.01202 2.69374 R29 2.07414 -0.00040 0.00000 0.00001 0.00001 2.07415 R30 1.92203 -0.01019 0.00000 -0.00475 -0.00475 1.91729 R31 1.83087 0.00053 0.00000 0.00060 0.00060 1.83147 R32 1.83267 0.00050 0.00000 0.00055 0.00055 1.83321 R33 3.06232 -0.01058 0.00000 -0.00968 -0.00968 3.05264 R34 1.85076 -0.00597 0.00000 -0.00453 -0.00453 1.84623 R35 3.11839 -0.02965 0.00000 -0.01284 -0.01284 3.10555 R36 1.85366 -0.00568 0.00000 -0.00513 -0.00513 1.84853 R37 2.78097 -0.00285 0.00000 -0.00029 -0.00029 2.78068 R38 3.07524 0.00356 0.00000 -0.00775 -0.00775 3.06749 A1 2.21299 0.00897 0.00000 0.00253 0.00253 2.21551 A2 1.97001 0.00199 0.00000 0.00388 0.00388 1.97389 A3 2.10016 -0.01096 0.00000 -0.00640 -0.00640 2.09376 A4 1.97539 0.01762 0.00000 0.00671 0.00667 1.98206 A5 2.21338 -0.00966 0.00000 -0.00668 -0.00668 2.20670 A6 2.09430 -0.00791 0.00000 -0.00014 -0.00014 2.09416 A7 1.86286 0.06522 0.00000 0.03718 0.03672 1.89958 A8 1.96378 -0.05086 0.00000 -0.04059 -0.04028 1.92350 A9 1.91242 0.02228 0.00000 0.02356 0.02296 1.93538 A10 1.91575 -0.02839 0.00000 -0.02506 -0.02472 1.89103 A11 1.90704 -0.01289 0.00000 0.00734 0.00620 1.91325 A12 1.90121 0.00571 0.00000 -0.00087 -0.00064 1.90057 A13 2.10059 0.01339 0.00000 0.00480 0.00481 2.10540 A14 1.91432 0.00682 0.00000 0.00300 0.00298 1.91730 A15 2.26827 -0.02021 0.00000 -0.00780 -0.00779 2.26048 A16 2.14770 -0.01730 0.00000 -0.00887 -0.00887 2.13883 A17 1.87245 -0.00644 0.00000 -0.00254 -0.00256 1.86989 A18 2.26292 0.02371 0.00000 0.01135 0.01135 2.27427 A19 1.97572 -0.00094 0.00000 0.00157 0.00156 1.97729 A20 2.19863 0.00024 0.00000 -0.00216 -0.00216 2.19647 A21 2.10865 0.00077 0.00000 0.00062 0.00063 2.10928 A22 1.99913 -0.03173 0.00000 -0.01912 -0.01954 1.97959 A23 1.86646 0.07312 0.00000 0.05887 0.05911 1.92557 A24 1.92906 -0.02241 0.00000 -0.02151 -0.02183 1.90723 A25 1.85875 -0.02056 0.00000 -0.00595 -0.00591 1.85285 A26 1.91366 0.01487 0.00000 -0.00216 -0.00265 1.91101 A27 1.89220 -0.01110 0.00000 -0.00747 -0.00731 1.88489 A28 1.76011 0.02858 0.00000 0.01048 0.01035 1.77046 A29 1.95360 -0.00067 0.00000 -0.00316 -0.00305 1.95055 A30 1.95589 -0.01375 0.00000 -0.00216 -0.00227 1.95362 A31 1.87784 -0.02866 0.00000 -0.00989 -0.00981 1.86804 A32 1.94917 0.01029 0.00000 0.00850 0.00849 1.95766 A33 1.95674 0.00559 0.00000 -0.00264 -0.00265 1.95409 A34 1.75351 -0.00532 0.00000 -0.01095 -0.01088 1.74263 A35 1.96721 -0.01522 0.00000 -0.01232 -0.01241 1.95480 A36 1.88166 0.02015 0.00000 0.02207 0.02201 1.90367 A37 2.01498 -0.00319 0.00000 -0.00369 -0.00400 2.01098 A38 1.86702 0.00892 0.00000 0.01019 0.01024 1.87726 A39 1.96360 -0.00301 0.00000 -0.00332 -0.00321 1.96039 A40 2.00639 0.00009 0.00000 0.00575 0.00521 2.01161 A41 1.80903 -0.01022 0.00000 -0.00109 -0.00137 1.80766 A42 1.91107 0.00322 0.00000 -0.00550 -0.00566 1.90541 A43 1.87884 0.05207 0.00000 0.04394 0.04384 1.92269 A44 1.89230 -0.03370 0.00000 -0.03312 -0.03300 1.85930 A45 1.96703 -0.00936 0.00000 -0.00746 -0.00727 1.95976 A46 2.00644 0.00086 0.00000 0.00275 0.00275 2.00919 A47 2.14002 0.00037 0.00000 -0.00334 -0.00334 2.13668 A48 2.11981 -0.00175 0.00000 -0.00010 -0.00010 2.11971 A49 2.12231 -0.00506 0.00000 -0.00289 -0.00290 2.11941 A50 1.83757 -0.00419 0.00000 -0.00391 -0.00394 1.83363 A51 1.82436 -0.01389 0.00000 -0.00383 -0.00385 1.82051 A52 2.20326 -0.09029 0.00000 -0.04219 -0.04223 2.16103 A53 2.24336 0.10473 0.00000 0.04720 0.04725 2.29061 A54 1.90534 -0.00112 0.00000 -0.00316 -0.00316 1.90218 A55 1.88974 -0.00037 0.00000 -0.00225 -0.00225 1.88749 A56 1.95487 0.00240 0.00000 0.00846 0.00846 1.96333 A57 1.91967 -0.00137 0.00000 0.00591 0.00591 1.92558 A58 1.90789 -0.00118 0.00000 -0.00856 -0.00858 1.89931 A59 2.05358 -0.01336 0.00000 -0.00012 -0.00012 2.05345 A60 1.84666 0.00664 0.00000 0.00527 0.00520 1.85186 A61 2.00207 0.00150 0.00000 -0.00163 -0.00164 2.00043 A62 1.75375 -0.00090 0.00000 0.00463 0.00457 1.75832 A63 2.02376 -0.01712 0.00000 -0.01216 -0.01214 2.01162 A64 1.70604 0.02543 0.00000 0.01819 0.01816 1.72419 A65 2.08732 -0.00998 0.00000 -0.00925 -0.00922 2.07809 D1 -0.03949 -0.00287 0.00000 -0.00389 -0.00388 -0.04337 D2 -2.98689 0.00029 0.00000 -0.00006 -0.00005 -2.98694 D3 3.10950 -0.00391 0.00000 -0.00497 -0.00496 3.10453 D4 0.16210 -0.00074 0.00000 -0.00114 -0.00114 0.16096 D5 0.03718 0.00066 0.00000 0.00216 0.00216 0.03934 D6 -3.11231 0.00183 0.00000 0.00335 0.00335 -3.10895 D7 -0.03665 -0.00206 0.00000 -0.01524 -0.01525 -0.05190 D8 3.12130 -0.00542 0.00000 -0.00664 -0.00659 3.11471 D9 0.03030 0.00171 0.00000 0.01359 0.01362 0.04392 D10 -2.95512 -0.01389 0.00000 0.00060 0.00081 -2.95431 D11 -3.12642 0.00478 0.00000 0.00557 0.00550 -3.12091 D12 0.17134 -0.01083 0.00000 -0.00742 -0.00731 0.16404 D13 2.94927 0.03353 0.00000 0.05301 0.05317 3.00244 D14 0.89435 0.02823 0.00000 0.03179 0.03214 0.92649 D15 -1.16197 0.01096 0.00000 0.01801 0.01860 -1.14337 D16 -1.23155 0.01126 0.00000 0.02249 0.02226 -1.20929 D17 2.99671 0.00596 0.00000 0.00127 0.00123 2.99794 D18 0.94039 -0.01131 0.00000 -0.01251 -0.01231 0.92808 D19 0.88627 0.00015 0.00000 0.01077 0.01023 0.89650 D20 -1.16866 -0.00515 0.00000 -0.01044 -0.01080 -1.17946 D21 3.05821 -0.02242 0.00000 -0.02423 -0.02434 3.03387 D22 -2.82953 -0.07943 0.00000 -0.10029 -0.10048 -2.93001 D23 1.32078 -0.04136 0.00000 -0.05937 -0.05933 1.26145 D24 -0.76300 -0.02335 0.00000 -0.04766 -0.04750 -0.81050 D25 0.00535 0.00065 0.00000 0.00215 0.00216 0.00751 D26 3.13242 -0.00100 0.00000 -0.00219 -0.00217 3.13025 D27 -3.13813 0.00131 0.00000 0.00139 0.00142 -3.13671 D28 -0.01107 -0.00034 0.00000 -0.00295 -0.00291 -0.01398 D29 -0.00912 -0.00264 0.00000 -0.00364 -0.00364 -0.01276 D30 3.11168 0.00086 0.00000 -0.00170 -0.00169 3.10999 D31 3.13480 -0.00350 0.00000 -0.00272 -0.00276 3.13204 D32 -0.02758 0.00000 0.00000 -0.00078 -0.00081 -0.02839 D33 0.02904 0.00122 0.00000 0.01093 0.01087 0.03991 D34 -3.11468 0.00202 0.00000 0.01009 0.01006 -3.10462 D35 0.01663 0.00185 0.00000 0.00146 0.00144 0.01807 D36 2.96649 -0.00102 0.00000 -0.00272 -0.00274 2.96375 D37 -3.10695 0.00429 0.00000 0.00703 0.00706 -3.09989 D38 -0.15709 0.00142 0.00000 0.00285 0.00288 -0.15421 D39 -0.01010 -0.00057 0.00000 -0.00571 -0.00572 -0.01583 D40 2.97042 -0.00877 0.00000 -0.00343 -0.00317 2.96725 D41 3.11568 -0.00285 0.00000 -0.01067 -0.01075 3.10492 D42 -0.18699 -0.01105 0.00000 -0.00840 -0.00820 -0.19519 D43 -0.01064 0.00211 0.00000 0.00167 0.00166 -0.00898 D44 -3.13265 -0.00119 0.00000 -0.00012 -0.00014 -3.13279 D45 -1.66575 -0.06072 0.00000 -0.05979 -0.05969 -1.72544 D46 2.62538 -0.04267 0.00000 -0.05274 -0.05269 2.57269 D47 0.40972 -0.03855 0.00000 -0.04487 -0.04485 0.36487 D48 0.39356 -0.00212 0.00000 -0.00174 -0.00172 0.39183 D49 -1.59850 0.01593 0.00000 0.00531 0.00528 -1.59322 D50 2.46903 0.02006 0.00000 0.01318 0.01312 2.48214 D51 2.43735 -0.01892 0.00000 -0.01496 -0.01489 2.42247 D52 0.44529 -0.00087 0.00000 -0.00791 -0.00788 0.43741 D53 -1.77037 0.00326 0.00000 -0.00004 -0.00004 -1.77041 D54 2.22491 0.00416 0.00000 0.02272 0.02286 2.24777 D55 0.08004 0.01284 0.00000 0.01624 0.01614 0.09617 D56 -1.97797 0.01207 0.00000 0.02577 0.02601 -1.95196 D57 -0.67534 -0.01348 0.00000 -0.01137 -0.01141 -0.68675 D58 -2.82979 0.00122 0.00000 0.00598 0.00587 -2.82392 D59 1.27571 0.00069 0.00000 0.00246 0.00244 1.27815 D60 1.37315 -0.01208 0.00000 -0.01388 -0.01388 1.35926 D61 -0.78129 0.00262 0.00000 0.00348 0.00339 -0.77790 D62 -2.95899 0.00209 0.00000 -0.00005 -0.00003 -2.95902 D63 -2.75567 -0.01811 0.00000 -0.01851 -0.01853 -2.77419 D64 1.37308 -0.00341 0.00000 -0.00115 -0.00125 1.37183 D65 -0.80462 -0.00394 0.00000 -0.00467 -0.00468 -0.80929 D66 -1.33125 0.01077 0.00000 0.00441 0.00440 -1.32685 D67 3.03368 -0.00711 0.00000 -0.00107 -0.00104 3.03265 D68 0.88395 -0.00379 0.00000 -0.00321 -0.00323 0.88071 D69 2.79973 0.06198 0.00000 0.07395 0.07387 2.87360 D70 0.75412 0.00524 0.00000 0.01828 0.01821 0.77234 D71 -1.34872 0.02027 0.00000 0.03029 0.03017 -1.31855 D72 -1.36255 0.03824 0.00000 0.04972 0.04972 -1.31283 D73 2.87503 -0.01850 0.00000 -0.00596 -0.00593 2.86909 D74 0.77218 -0.00348 0.00000 0.00606 0.00602 0.77820 D75 0.83739 0.03917 0.00000 0.05092 0.05088 0.88827 D76 -1.20821 -0.01757 0.00000 -0.00476 -0.00478 -1.21299 D77 2.97213 -0.00254 0.00000 0.00726 0.00718 2.97931 D78 -2.90143 -0.01104 0.00000 -0.01466 -0.01456 -2.91599 D79 1.38044 0.00894 0.00000 0.01088 0.01079 1.39123 D80 -0.76925 0.00182 0.00000 0.00268 0.00268 -0.76657 D81 1.50606 -0.01671 0.00000 -0.02209 -0.02231 1.48375 D82 -1.44185 -0.01908 0.00000 -0.03070 -0.03083 -1.47268 D83 -2.77153 0.00508 0.00000 0.00886 0.00922 -2.76230 D84 0.56375 0.00271 0.00000 0.00025 0.00070 0.56446 D85 -0.63876 0.00497 0.00000 0.00657 0.00629 -0.63247 D86 2.69652 0.00260 0.00000 -0.00205 -0.00223 2.69429 D87 -0.52322 -0.01270 0.00000 -0.02318 -0.02309 -0.54631 D88 -2.65608 -0.03277 0.00000 -0.05067 -0.05085 -2.70693 D89 1.54127 -0.01974 0.00000 -0.03414 -0.03423 1.50704 D90 0.85481 0.01538 0.00000 0.01241 0.01243 0.86724 D91 3.10837 -0.00074 0.00000 -0.00058 -0.00058 3.10779 D92 -0.91212 -0.01311 0.00000 -0.00980 -0.00982 -0.92194 D93 1.57810 -0.00279 0.00000 -0.00396 -0.00400 1.57409 D94 -0.66266 0.00237 0.00000 0.00285 0.00283 -0.65983 D95 -2.90288 0.00584 0.00000 0.00791 0.00797 -2.89491 D96 -3.09958 -0.00658 0.00000 -0.00927 -0.00922 -3.10880 D97 1.30316 -0.01933 0.00000 -0.01999 -0.02005 1.28311 D98 -0.89278 -0.01184 0.00000 -0.01353 -0.01352 -0.90630 Item Value Threshold Converged? Maximum Force 0.104733 0.002500 NO RMS Force 0.020725 0.001667 NO Maximum Displacement 1.544639 0.010000 NO RMS Displacement 0.274158 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.441967 0.000000 3 C 5.257550 5.807763 0.000000 4 C 2.703924 2.132330 6.037577 0.000000 5 C 2.325096 2.194385 4.674316 1.383594 0.000000 6 C 2.378710 3.573823 6.906630 1.469228 2.478788 7 C 5.423359 4.833421 1.521098 5.535594 4.210184 8 C 6.135871 4.680377 2.570375 5.742440 4.582786 9 C 5.234110 3.371266 3.304059 4.433991 3.441695 10 C 4.580093 2.515250 3.497250 3.646203 2.576318 11 N 1.384747 3.547458 4.137975 2.414929 1.370271 12 N 1.284683 4.503450 6.441639 2.431009 2.747243 13 N 4.073055 1.300289 6.620025 1.385596 2.266352 14 N 3.664597 1.400749 4.459928 2.221959 1.378090 15 O 7.197932 4.974655 3.734819 6.438459 5.390265 16 O 6.201957 3.466920 4.622818 4.892324 4.224685 17 O 5.293067 7.927022 3.869383 7.298238 6.103678 18 O 3.728550 6.630513 3.095758 5.788502 4.659888 19 O 3.471743 4.270282 8.103585 2.392996 3.613818 20 O 6.308814 8.526281 3.213223 8.120055 6.848125 21 O 4.348755 3.666429 2.442181 4.254871 2.940094 22 O 4.901375 6.225685 1.447698 6.141709 4.778451 23 P 5.039108 7.353979 2.629101 6.864805 5.594858 24 H 1.094429 5.456650 5.245751 3.796312 3.284594 25 H 5.508871 1.085372 6.243866 3.193939 3.223773 26 H 6.304036 6.759693 1.095040 7.098130 5.744230 27 H 4.772006 5.608882 1.096783 5.630994 4.337282 28 H 6.227339 5.471173 2.148686 6.317664 5.008762 29 H 6.640956 5.547399 2.632187 6.459626 5.308714 30 H 4.616886 3.652453 3.114369 4.186834 3.182406 31 H 5.482193 2.636002 4.231650 4.228457 3.358788 32 H 2.110323 4.071739 3.268179 3.329748 2.087532 33 H 7.900780 5.913629 3.865305 7.326724 6.218394 34 H 5.904207 3.082334 5.169397 4.379369 3.942465 35 H 4.668288 7.336234 4.031897 6.637908 5.501284 36 H 4.151571 7.396742 3.903172 6.394327 5.374295 6 7 8 9 10 6 C 0.000000 7 C 6.649199 0.000000 8 C 6.977457 1.553754 0.000000 9 C 5.702674 2.389599 1.533291 0.000000 10 C 4.993576 2.341642 2.354623 1.543923 0.000000 11 N 2.871429 4.103749 4.802132 3.946581 3.227579 12 N 1.441123 6.480566 7.037637 5.947191 5.281913 13 N 2.582479 5.840711 5.778051 4.390035 3.624154 14 N 3.620030 3.588749 3.701899 2.529346 1.450241 15 O 7.793263 2.457068 1.412699 2.369708 2.857345 16 O 6.212047 3.653182 2.431577 1.398279 2.485692 17 O 7.562470 4.870615 6.301387 6.696072 6.233420 18 O 5.986763 4.255254 5.281532 5.270231 5.176214 19 O 1.215168 7.811664 8.051978 6.705934 6.034245 20 O 8.518266 4.681346 5.717271 6.357862 6.508575 21 O 5.391174 1.453948 2.405335 2.334208 1.425467 22 O 6.831297 2.414883 3.817241 4.374484 4.116398 23 P 7.259348 3.928814 5.170256 5.606325 5.477048 24 H 3.378258 5.683190 6.552900 5.843272 5.262629 25 H 4.605451 5.083202 4.712529 3.504117 2.768565 26 H 7.977237 2.159542 2.896135 3.958328 4.364168 27 H 6.403441 2.169422 2.767361 3.100403 3.549305 28 H 7.458808 1.096375 2.180150 3.257122 3.004771 29 H 7.605786 2.213127 1.099085 2.197857 3.336590 30 H 5.269780 2.708754 2.161431 1.102674 2.150999 31 H 5.650028 2.843778 2.696145 2.168277 1.097592 32 H 3.877537 3.378931 4.316035 3.771225 3.075722 33 H 8.655485 2.755318 1.955997 3.224919 3.705662 34 H 5.638425 4.318493 3.255804 1.934206 2.811088 35 H 6.872791 4.794964 6.263594 6.499736 5.840503 36 H 6.420973 5.152192 6.084793 6.045507 6.060051 11 12 13 14 15 11 N 0.000000 12 N 2.388756 0.000000 13 N 3.571883 3.775552 0.000000 14 N 2.493959 4.109163 2.260332 0.000000 15 O 5.825124 8.023736 6.210217 4.258779 0.000000 16 O 5.000365 6.710728 4.487898 3.175431 2.667498 17 O 4.935298 6.527118 8.334405 6.575729 7.302919 18 O 3.424919 4.954405 6.895312 5.318073 6.576825 19 O 4.085168 2.312923 3.063821 4.614649 8.807860 20 O 5.778749 7.561100 9.058415 7.138512 6.860702 21 O 2.985886 5.316810 4.600466 2.358012 3.148756 22 O 3.961414 6.163302 6.908651 4.828982 4.841128 23 P 4.486102 6.315305 7.838982 5.963780 6.319462 24 H 2.074673 2.062193 5.159606 4.547188 7.697365 25 H 4.541504 5.585381 2.131933 2.158669 4.705268 26 H 5.219908 7.496202 7.628069 5.451081 3.907148 27 H 3.750787 5.909564 6.289344 4.295518 4.127393 28 H 4.918988 7.297688 6.548572 4.300381 2.510476 29 H 5.387038 7.573374 6.566293 4.572452 2.089267 30 H 3.449449 5.355737 4.412152 2.704235 3.317083 31 H 4.160202 6.094768 3.897963 2.052725 2.617493 32 H 1.014584 3.289353 4.350191 2.801100 5.386232 33 H 6.530456 8.800976 7.150184 5.139915 0.969172 34 H 4.832762 6.252161 3.909920 3.041617 3.617447 35 H 4.352079 5.864678 7.684679 6.034965 7.220333 36 H 4.107121 5.280034 7.560927 6.131789 7.419240 16 17 18 19 20 16 O 0.000000 17 O 8.093750 0.000000 18 O 6.580716 2.604404 0.000000 19 O 7.051767 8.706937 7.120675 0.000000 20 O 7.656514 2.599026 2.632410 9.683881 0.000000 21 O 3.608106 4.886538 4.180699 6.544468 5.312577 22 O 5.759055 2.494415 2.480091 8.045658 2.668516 23 P 6.977247 1.615389 1.643386 8.439036 1.471474 24 H 6.927197 4.617578 3.126148 4.371841 5.718663 25 H 3.266881 8.651271 7.457633 5.194528 9.159851 26 H 5.144637 4.247096 3.741238 9.168247 3.039304 27 H 4.376084 4.199205 2.681961 7.572151 3.304366 28 H 4.367018 5.006831 4.935956 8.617176 4.975827 29 H 2.881831 6.501307 5.329509 8.676101 5.464183 30 H 2.083818 6.326090 4.554209 6.294019 5.848271 31 H 2.656686 6.962332 6.166754 6.602544 7.325594 32 H 5.006788 4.041249 2.719400 5.090938 4.885866 33 H 3.558667 7.387655 6.885879 9.700298 6.799780 34 H 0.970095 8.433481 6.724383 6.380190 8.070375 35 H 7.887728 0.976985 2.727913 7.999587 3.433471 36 H 7.303041 3.028301 0.978200 7.487384 2.738816 21 22 23 24 25 21 O 0.000000 22 O 2.776737 0.000000 23 P 4.221513 1.623248 0.000000 24 H 4.771225 4.682967 4.489083 0.000000 25 H 4.070898 6.785189 8.043598 6.504322 0.000000 26 H 3.386668 2.071953 2.952765 6.225344 7.105956 27 H 2.772396 2.089288 2.772926 4.769833 6.139370 28 H 2.073888 2.701398 4.288013 6.445406 5.599911 29 H 3.294266 4.051726 5.187275 6.961139 5.611320 30 H 2.625608 4.155730 5.129820 5.156580 4.044333 31 H 2.103171 4.834251 6.310393 6.203728 2.482365 32 H 2.407570 2.957009 3.558486 2.367534 4.952196 33 H 3.728829 4.957016 6.412402 8.310881 5.643035 34 H 4.040016 6.224251 7.332263 6.707898 2.972715 35 H 4.530117 2.621149 2.184356 4.044793 8.090272 36 H 5.129659 3.353666 2.185061 3.399120 8.258633 26 27 28 29 30 26 H 0.000000 27 H 1.783229 0.000000 28 H 2.442473 3.066142 0.000000 29 H 2.631173 2.653281 2.820482 0.000000 30 H 3.834754 2.560782 3.751446 2.446696 0.000000 31 H 4.979144 4.459297 3.168874 3.767004 3.055404 32 H 4.347423 3.020367 4.141887 4.872073 3.322091 33 H 3.781655 4.407520 2.512270 2.294577 4.063895 34 H 5.787957 4.767704 5.123411 3.659045 2.242031 35 H 4.612170 4.351915 4.950400 6.614212 6.172756 36 H 4.408188 3.382249 5.845609 6.018462 5.235107 31 32 33 34 35 31 H 0.000000 32 H 4.025686 0.000000 33 H 3.465293 5.984554 0.000000 34 H 3.095157 5.028774 4.522077 0.000000 35 H 6.541851 3.514293 7.400919 8.173713 0.000000 36 H 7.078230 3.543526 7.710710 7.391216 3.283943 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339279 -2.693342 0.178182 2 6 0 -3.305518 1.212432 -0.602783 3 6 0 2.430801 0.969915 0.272394 4 6 0 -3.308305 -0.863933 -0.117469 5 6 0 -1.979362 -0.495594 -0.229579 6 6 0 -3.676935 -2.253385 0.186122 7 6 0 1.477391 1.896068 -0.467195 8 6 0 0.886885 3.018906 0.429850 9 6 0 -0.486159 2.435186 0.783407 10 6 0 -0.859858 1.799236 -0.572917 11 7 0 -0.951409 -1.388522 -0.075841 12 7 0 -2.539508 -3.127402 0.324648 13 7 0 -4.121377 0.238396 -0.326416 14 7 0 -1.954665 0.849095 -0.530136 15 8 0 0.656215 4.205856 -0.300669 16 8 0 -1.369283 3.416094 1.245028 17 8 0 3.751677 -2.343308 -1.227593 18 8 0 2.264915 -2.058721 0.891715 19 8 0 -4.807382 -2.673267 0.335864 20 8 0 4.745179 -1.176974 0.871826 21 8 0 0.340993 1.147194 -0.978814 22 8 0 2.771785 -0.138663 -0.593986 23 15 0 3.532219 -1.408904 0.071718 24 1 0 -0.494469 -3.384450 0.258438 25 1 0 -3.580228 2.233188 -0.849004 26 1 0 3.352354 1.502615 0.529464 27 1 0 1.971510 0.590052 1.193095 28 1 0 1.998663 2.345686 -1.320516 29 1 0 1.503294 3.198515 1.321909 30 1 0 -0.353305 1.616062 1.509545 31 1 0 -1.160347 2.590672 -1.271518 32 1 0 0.004364 -1.140779 -0.309297 33 1 0 1.503181 4.651235 -0.454235 34 1 0 -2.134660 2.971071 1.641557 35 1 0 2.921986 -2.501527 -1.718589 36 1 0 2.582317 -2.718393 1.540533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2960887 0.1807729 0.1200535 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2267.9186654708 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06357492 A.U. after 14 cycles Convg = 0.4000D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012093427 RMS 0.002317600 Step number 8 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.97D-01 RLast= 2.69D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00254 0.00344 0.01125 0.01233 0.01308 Eigenvalues --- 0.01345 0.01830 0.02194 0.02270 0.02348 Eigenvalues --- 0.02353 0.02400 0.02486 0.02570 0.02807 Eigenvalues --- 0.02866 0.02914 0.03028 0.03269 0.03770 Eigenvalues --- 0.04345 0.04728 0.05225 0.05243 0.05389 Eigenvalues --- 0.05407 0.05524 0.05590 0.05690 0.05716 Eigenvalues --- 0.05932 0.07102 0.07616 0.08269 0.08822 Eigenvalues --- 0.10763 0.11689 0.12807 0.14010 0.14105 Eigenvalues --- 0.14289 0.15535 0.15761 0.15809 0.15999 Eigenvalues --- 0.16002 0.16011 0.16017 0.16057 0.17495 Eigenvalues --- 0.17763 0.19751 0.20207 0.21265 0.22009 Eigenvalues --- 0.22634 0.23052 0.23637 0.24311 0.24483 Eigenvalues --- 0.24957 0.25003 0.25043 0.25392 0.27325 Eigenvalues --- 0.27436 0.28051 0.34006 0.34110 0.34160 Eigenvalues --- 0.34182 0.34200 0.34235 0.37196 0.38842 Eigenvalues --- 0.39687 0.39897 0.41455 0.41587 0.44291 Eigenvalues --- 0.45904 0.49141 0.50126 0.50537 0.51137 Eigenvalues --- 0.51550 0.51693 0.54607 0.55605 0.56703 Eigenvalues --- 0.59395 0.60600 0.63016 0.65397 0.71882 Eigenvalues --- 0.77235 0.82254 0.93109 0.95730 0.99776 Eigenvalues --- 1.03191 1.421361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.94287 0.05713 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.13991512 RMS(Int)= 0.00439236 Iteration 2 RMS(Cart)= 0.00866153 RMS(Int)= 0.00008856 Iteration 3 RMS(Cart)= 0.00002929 RMS(Int)= 0.00008816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008816 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61679 -0.00311 0.00004 -0.00324 -0.00319 2.61360 R2 2.42770 0.00129 -0.00001 0.00136 0.00137 2.42907 R3 2.06817 -0.00267 0.00014 -0.00423 -0.00408 2.06409 R4 2.45719 0.00426 0.00002 0.00324 0.00323 2.46042 R5 2.64703 -0.00203 0.00004 -0.00233 -0.00231 2.64472 R6 2.05106 -0.00187 0.00005 -0.00236 -0.00230 2.04875 R7 2.87446 -0.00220 -0.00022 -0.00214 -0.00237 2.87209 R8 2.73575 -0.00214 0.00010 -0.00700 -0.00690 2.72885 R9 2.06933 0.00019 0.00000 0.00070 0.00070 2.07003 R10 2.07262 -0.00040 -0.00001 -0.00008 -0.00009 2.07253 R11 2.61461 -0.00234 -0.00012 -0.00120 -0.00130 2.61331 R12 2.77644 -0.00270 0.00010 -0.00266 -0.00257 2.77387 R13 2.61840 0.00030 0.00012 -0.00166 -0.00154 2.61686 R14 2.58944 -0.00073 0.00008 -0.00095 -0.00088 2.58856 R15 2.60421 -0.00656 -0.00004 -0.00454 -0.00456 2.59965 R16 2.72333 -0.00213 0.00018 -0.00734 -0.00714 2.71618 R17 2.29633 0.00028 -0.00004 0.00118 0.00114 2.29747 R18 2.93617 0.00098 0.00012 0.00195 0.00196 2.93813 R19 2.74756 -0.00495 -0.00018 -0.00500 -0.00516 2.74241 R20 2.07185 0.00000 -0.00000 0.00036 0.00036 2.07221 R21 2.89750 0.00047 0.00009 0.00194 0.00194 2.89944 R22 2.66961 0.00081 -0.00004 0.00038 0.00033 2.66995 R23 2.07697 -0.00008 -0.00000 0.00007 0.00007 2.07704 R24 2.91759 -0.00179 0.00001 -0.00104 -0.00095 2.91664 R25 2.64236 0.00198 -0.00005 0.00246 0.00242 2.64478 R26 2.08375 -0.00092 0.00001 -0.00125 -0.00124 2.08251 R27 2.74056 -0.00497 -0.00012 -0.00351 -0.00363 2.73693 R28 2.69374 -0.00458 -0.00021 -0.00248 -0.00257 2.69117 R29 2.07415 -0.00057 -0.00000 -0.00021 -0.00021 2.07393 R30 1.91729 -0.00185 0.00008 -0.00244 -0.00236 1.91493 R31 1.83147 0.00022 -0.00001 0.00032 0.00031 1.83178 R32 1.83321 0.00032 -0.00001 0.00044 0.00043 1.83364 R33 3.05264 -0.00715 0.00017 -0.01014 -0.00998 3.04266 R34 1.84623 -0.00456 0.00008 -0.00437 -0.00429 1.84194 R35 3.10555 -0.00597 0.00022 -0.01307 -0.01285 3.09270 R36 1.84853 -0.00469 0.00009 -0.00454 -0.00445 1.84408 R37 2.78068 -0.00110 0.00000 -0.00015 -0.00015 2.78054 R38 3.06749 -0.00750 0.00013 -0.01021 -0.01008 3.05741 A1 2.21551 -0.00262 -0.00004 -0.00446 -0.00448 2.21103 A2 1.97389 0.00145 -0.00007 0.00452 0.00445 1.97834 A3 2.09376 0.00118 0.00011 -0.00008 0.00002 2.09378 A4 1.98206 -0.00306 -0.00011 -0.00211 -0.00270 1.97936 A5 2.20670 0.00117 0.00011 -0.00034 -0.00033 2.20637 A6 2.09416 0.00193 0.00000 0.00330 0.00320 2.09736 A7 1.89958 -0.00583 -0.00063 -0.00315 -0.00377 1.89581 A8 1.92350 0.00123 0.00069 -0.00487 -0.00419 1.91931 A9 1.93538 0.00056 -0.00039 0.00124 0.00086 1.93624 A10 1.89103 0.00212 0.00042 0.00293 0.00334 1.89436 A11 1.91325 0.00246 -0.00011 0.00411 0.00402 1.91727 A12 1.90057 -0.00046 0.00001 -0.00017 -0.00017 1.90041 A13 2.10540 -0.00247 -0.00008 -0.00408 -0.00413 2.10126 A14 1.91730 -0.00113 -0.00005 -0.00122 -0.00143 1.91587 A15 2.26048 0.00360 0.00013 0.00532 0.00556 2.26604 A16 2.13883 0.00237 0.00015 0.00177 0.00195 2.14078 A17 1.86989 0.00182 0.00004 0.00161 0.00150 1.87139 A18 2.27427 -0.00418 -0.00019 -0.00325 -0.00334 2.27093 A19 1.97729 0.00123 -0.00003 0.00290 0.00280 1.98009 A20 2.19647 -0.00084 0.00004 -0.00291 -0.00291 2.19356 A21 2.10928 -0.00037 -0.00001 0.00030 0.00026 2.10953 A22 1.97959 0.00227 0.00033 0.00086 0.00132 1.98092 A23 1.92557 -0.00498 -0.00101 -0.00831 -0.00923 1.91635 A24 1.90723 0.00119 0.00037 0.00251 0.00282 1.91005 A25 1.85285 0.00196 0.00010 0.00610 0.00593 1.85877 A26 1.91101 -0.00130 0.00005 -0.00174 -0.00164 1.90936 A27 1.88489 0.00081 0.00013 0.00058 0.00079 1.88568 A28 1.77046 -0.00173 -0.00018 0.00780 0.00714 1.77760 A29 1.95055 -0.00090 0.00005 -0.00038 -0.00022 1.95032 A30 1.95362 0.00193 0.00004 0.00018 0.00036 1.95398 A31 1.86804 0.00231 0.00017 0.00310 0.00338 1.87142 A32 1.95766 -0.00070 -0.00015 -0.00461 -0.00460 1.95306 A33 1.95409 -0.00095 0.00005 -0.00487 -0.00493 1.94916 A34 1.74263 -0.00105 0.00019 0.01011 0.00997 1.75260 A35 1.95480 0.00245 0.00021 0.00230 0.00265 1.95745 A36 1.90367 -0.00145 -0.00038 -0.00469 -0.00503 1.89863 A37 2.01098 0.00054 0.00007 -0.00148 -0.00134 2.00964 A38 1.87726 -0.00025 -0.00018 -0.00108 -0.00118 1.87608 A39 1.96039 -0.00046 0.00005 -0.00405 -0.00407 1.95632 A40 2.01161 -0.00136 -0.00009 -0.00544 -0.00548 2.00613 A41 1.80766 0.00274 0.00002 0.00542 0.00530 1.81296 A42 1.90541 -0.00005 0.00010 0.00461 0.00468 1.91009 A43 1.92269 -0.00475 -0.00075 -0.01330 -0.01399 1.90870 A44 1.85930 0.00379 0.00057 0.01119 0.01175 1.87105 A45 1.95976 -0.00057 0.00012 -0.00311 -0.00299 1.95677 A46 2.00919 0.00032 -0.00005 0.00154 0.00142 2.01061 A47 2.13668 -0.00044 0.00006 0.00179 0.00180 2.13848 A48 2.11971 0.00028 0.00000 0.00018 0.00012 2.11983 A49 2.11941 0.00119 0.00005 0.00256 0.00263 2.12204 A50 1.83363 -0.00006 0.00007 0.00199 0.00171 1.83533 A51 1.82051 0.00261 0.00007 0.00244 0.00229 1.82280 A52 2.16103 0.00934 0.00072 0.00892 0.00973 2.17075 A53 2.29061 -0.01209 -0.00081 -0.01201 -0.01270 2.27791 A54 1.90218 -0.00078 0.00005 -0.00308 -0.00303 1.89915 A55 1.88749 0.00016 0.00004 -0.00063 -0.00059 1.88690 A56 1.96333 0.00103 -0.00014 0.00823 0.00809 1.97142 A57 1.92558 0.00060 -0.00010 0.00484 0.00474 1.93032 A58 1.89931 -0.00095 0.00015 0.00097 0.00081 1.90012 A59 2.05345 0.00312 0.00000 0.00999 0.00999 2.06345 A60 1.85186 -0.00048 -0.00009 0.00110 0.00100 1.85286 A61 2.00043 -0.00119 0.00003 -0.00463 -0.00460 1.99583 A62 1.75832 0.00158 -0.00008 0.00429 0.00421 1.76253 A63 2.01162 0.00106 0.00021 0.00087 0.00107 2.01270 A64 1.72419 -0.00046 -0.00031 0.00373 0.00341 1.72761 A65 2.07809 -0.00039 0.00016 -0.00375 -0.00359 2.07450 D1 -0.04337 0.00019 0.00007 0.00448 0.00456 -0.03881 D2 -2.98694 -0.00074 0.00000 -0.01502 -0.01504 -3.00198 D3 3.10453 0.00059 0.00008 0.00737 0.00747 3.11200 D4 0.16096 -0.00035 0.00002 -0.01214 -0.01213 0.14883 D5 0.03934 -0.00068 -0.00004 -0.00979 -0.00983 0.02951 D6 -3.10895 -0.00110 -0.00006 -0.01284 -0.01290 -3.12185 D7 -0.05190 0.00332 0.00026 0.05040 0.05064 -0.00126 D8 3.11471 0.00107 0.00011 0.01055 0.01074 3.12545 D9 0.04392 -0.00308 -0.00023 -0.04656 -0.04675 -0.00283 D10 -2.95431 -0.00087 -0.00001 -0.04104 -0.04098 -2.99530 D11 -3.12091 -0.00100 -0.00009 -0.00959 -0.00967 -3.13058 D12 0.16404 0.00120 0.00013 -0.00408 -0.00390 0.16014 D13 3.00244 0.00072 -0.00091 0.14388 0.14286 -3.13789 D14 0.92649 0.00020 -0.00055 0.14134 0.14089 1.06738 D15 -1.14337 0.00147 -0.00032 0.14407 0.14373 -0.99964 D16 -1.20929 0.00049 -0.00038 0.14267 0.14219 -1.06711 D17 2.99794 -0.00002 -0.00002 0.14013 0.14022 3.13816 D18 0.92808 0.00125 0.00021 0.14286 0.14306 1.07115 D19 0.89650 0.00109 -0.00018 0.14004 0.13977 1.03627 D20 -1.17946 0.00058 0.00019 0.13750 0.13781 -1.04165 D21 3.03387 0.00185 0.00042 0.14024 0.14065 -3.10866 D22 -2.93001 0.00189 0.00172 -0.01755 -0.01582 -2.94584 D23 1.26145 0.00254 0.00102 -0.01157 -0.01054 1.25091 D24 -0.81050 0.00044 0.00081 -0.01545 -0.01465 -0.82515 D25 0.00751 -0.00041 -0.00004 -0.00584 -0.00586 0.00165 D26 3.13025 -0.00008 0.00004 0.00074 0.00079 3.13104 D27 -3.13671 0.00002 -0.00002 0.00053 0.00051 -3.13620 D28 -0.01398 0.00036 0.00005 0.00710 0.00716 -0.00681 D29 -0.01276 -0.00007 0.00006 0.00079 0.00085 -0.01191 D30 3.10999 0.00102 0.00003 0.01855 0.01858 3.12857 D31 3.13204 -0.00058 0.00005 -0.00696 -0.00694 3.12510 D32 -0.02839 0.00050 0.00001 0.01080 0.01079 -0.01760 D33 0.03991 -0.00219 -0.00019 -0.03474 -0.03494 0.00497 D34 -3.10462 -0.00172 -0.00017 -0.02766 -0.02781 -3.13242 D35 0.01807 0.00043 -0.00002 0.00366 0.00361 0.02168 D36 2.96375 0.00127 0.00005 0.02316 0.02318 2.98693 D37 -3.09989 -0.00008 -0.00012 -0.00467 -0.00478 -3.10468 D38 -0.15421 0.00075 -0.00005 0.01483 0.01479 -0.13942 D39 -0.01583 0.00141 0.00010 0.02136 0.02152 0.00569 D40 2.96725 0.00166 0.00005 0.01789 0.01803 2.98528 D41 3.10492 0.00188 0.00018 0.02871 0.02893 3.13385 D42 -0.19519 0.00214 0.00014 0.02524 0.02544 -0.16975 D43 -0.00898 0.00057 -0.00003 0.00654 0.00652 -0.00247 D44 -3.13279 -0.00045 0.00000 -0.01020 -0.01023 3.14017 D45 -1.72544 0.00310 0.00102 -0.04223 -0.04123 -1.76668 D46 2.57269 0.00172 0.00090 -0.04973 -0.04880 2.52389 D47 0.36487 0.00217 0.00077 -0.04304 -0.04232 0.32255 D48 0.39183 -0.00040 0.00003 -0.04789 -0.04789 0.34395 D49 -1.59322 -0.00178 -0.00009 -0.05539 -0.05545 -1.64867 D50 2.48214 -0.00133 -0.00022 -0.04870 -0.04897 2.43317 D51 2.42247 0.00096 0.00026 -0.04479 -0.04459 2.37788 D52 0.43741 -0.00043 0.00013 -0.05229 -0.05216 0.38526 D53 -1.77041 0.00002 0.00000 -0.04560 -0.04567 -1.81608 D54 2.24777 0.00058 -0.00039 0.03389 0.03350 2.28127 D55 0.09617 -0.00048 -0.00028 0.03388 0.03361 0.12978 D56 -1.95196 -0.00038 -0.00045 0.03247 0.03206 -1.91991 D57 -0.68675 0.00211 0.00020 0.04346 0.04368 -0.64308 D58 -2.82392 0.00096 -0.00010 0.03818 0.03806 -2.78585 D59 1.27815 0.00089 -0.00004 0.04522 0.04512 1.32326 D60 1.35926 0.00123 0.00024 0.04773 0.04799 1.40725 D61 -0.77790 0.00007 -0.00006 0.04245 0.04237 -0.73553 D62 -2.95902 0.00001 0.00000 0.04949 0.04943 -2.90959 D63 -2.77419 0.00119 0.00032 0.04085 0.04124 -2.73295 D64 1.37183 0.00003 0.00002 0.03556 0.03563 1.40746 D65 -0.80929 -0.00003 0.00008 0.04260 0.04269 -0.76661 D66 -1.32685 -0.00080 -0.00008 0.01540 0.01511 -1.31175 D67 3.03265 0.00042 0.00002 0.00474 0.00497 3.03762 D68 0.88071 0.00031 0.00006 0.01146 0.01151 0.89222 D69 2.87360 -0.00512 -0.00127 -0.03989 -0.04120 2.83240 D70 0.77234 -0.00037 -0.00031 -0.02413 -0.02453 0.74781 D71 -1.31855 -0.00116 -0.00052 -0.02564 -0.02619 -1.34474 D72 -1.31283 -0.00259 -0.00085 -0.03130 -0.03217 -1.34500 D73 2.86909 0.00216 0.00010 -0.01554 -0.01550 2.85360 D74 0.77820 0.00137 -0.00010 -0.01705 -0.01716 0.76104 D75 0.88827 -0.00300 -0.00087 -0.03864 -0.03949 0.84878 D76 -1.21299 0.00175 0.00008 -0.02288 -0.02281 -1.23581 D77 2.97931 0.00096 -0.00012 -0.02439 -0.02448 2.95483 D78 -2.91599 0.00026 0.00025 -0.00538 -0.00525 -2.92124 D79 1.39123 -0.00044 -0.00018 -0.01893 -0.01898 1.37225 D80 -0.76657 -0.00015 -0.00005 -0.01286 -0.01292 -0.77949 D81 1.48375 0.00179 0.00038 0.03273 0.03309 1.51684 D82 -1.47268 0.00253 0.00053 0.03780 0.03833 -1.43435 D83 -2.76230 0.00103 -0.00016 0.02667 0.02653 -2.73577 D84 0.56446 0.00177 -0.00001 0.03174 0.03177 0.59623 D85 -0.63247 -0.00007 -0.00011 0.02211 0.02198 -0.61049 D86 2.69429 0.00067 0.00004 0.02718 0.02722 2.72151 D87 -0.54631 0.00022 0.00040 -0.00646 -0.00596 -0.55227 D88 -2.70693 0.00274 0.00087 0.00389 0.00482 -2.70211 D89 1.50704 0.00150 0.00059 0.00068 0.00125 1.50830 D90 0.86724 0.00040 -0.00021 -0.00082 -0.00103 0.86621 D91 3.10779 0.00054 0.00001 -0.00217 -0.00216 3.10563 D92 -0.92194 0.00049 0.00017 -0.00655 -0.00639 -0.92833 D93 1.57409 -0.00007 0.00007 -0.01103 -0.01096 1.56313 D94 -0.65983 0.00113 -0.00005 -0.00643 -0.00648 -0.66631 D95 -2.89491 0.00135 -0.00014 -0.00495 -0.00509 -2.90000 D96 -3.10880 0.00235 0.00016 -0.00112 -0.00096 -3.10976 D97 1.28311 0.00261 0.00034 -0.00417 -0.00383 1.27927 D98 -0.90630 0.00185 0.00023 -0.00604 -0.00581 -0.91210 Item Value Threshold Converged? Maximum Force 0.012093 0.002500 NO RMS Force 0.002318 0.001667 NO Maximum Displacement 0.667624 0.010000 NO RMS Displacement 0.140001 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443059 0.000000 3 C 5.147867 5.805942 0.000000 4 C 2.706449 2.134396 5.999111 0.000000 5 C 2.324327 2.193464 4.627616 1.382905 0.000000 6 C 2.377717 3.575969 6.842547 1.467868 2.474081 7 C 5.351135 4.829643 1.519846 5.506263 4.173319 8 C 6.036992 4.705307 2.571318 5.723538 4.541416 9 C 5.163070 3.386285 3.337967 4.423340 3.407569 10 C 4.557892 2.518962 3.501821 3.641660 2.564922 11 N 1.383059 3.545627 4.045276 2.415206 1.369807 12 N 1.285407 4.502349 6.349437 2.428961 2.742462 13 N 4.074119 1.301997 6.609127 1.384783 2.263986 14 N 3.660410 1.399526 4.447518 2.220697 1.375678 15 O 7.160377 5.055812 3.721862 6.478449 5.405553 16 O 6.153461 3.507433 4.659083 4.912425 4.212749 17 O 5.682215 8.111286 3.864887 7.575482 6.374441 18 O 3.770928 6.760391 3.096000 5.911520 4.772891 19 O 3.471312 4.272866 8.048554 2.390517 3.609583 20 O 6.337550 8.594180 3.215432 8.188540 6.909228 21 O 4.312277 3.652221 2.431074 4.226853 2.914238 22 O 5.025271 6.323259 1.444045 6.262037 4.902653 23 P 5.177085 7.466716 2.629241 7.002873 5.728906 24 H 1.092269 5.456724 5.111616 3.796980 3.283720 25 H 5.508871 1.084154 6.261113 3.194522 3.222232 26 H 6.163946 6.722865 1.095412 7.023303 5.664202 27 H 4.500977 5.564487 1.096735 5.503634 4.189480 28 H 6.181789 5.453659 2.149795 6.288093 4.979324 29 H 6.477521 5.559299 2.626863 6.407782 5.230309 30 H 4.514101 3.640744 3.182789 4.146979 3.122343 31 H 5.480219 2.649212 4.230918 4.237269 3.362426 32 H 2.108751 4.068544 3.134369 3.329701 2.086146 33 H 7.840593 5.990196 3.828576 7.354443 6.220548 34 H 5.867273 3.105445 5.217947 4.399905 3.931296 35 H 5.174809 7.566917 4.035270 6.986587 5.846098 36 H 4.138730 7.518915 3.906403 6.496256 5.460598 6 7 8 9 10 6 C 0.000000 7 C 6.603427 0.000000 8 C 6.935377 1.554789 0.000000 9 C 5.676866 2.398160 1.534318 0.000000 10 C 4.982381 2.338989 2.364867 1.543420 0.000000 11 N 2.866951 4.038855 4.709762 3.873989 3.204782 12 N 1.437342 6.417559 6.960457 5.894570 5.262700 13 N 2.583878 5.829952 5.800082 4.413813 3.627707 14 N 3.615571 3.575316 3.699990 2.522922 1.448319 15 O 7.813387 2.457899 1.412874 2.373643 2.905006 16 O 6.219943 3.655721 2.435653 1.399558 2.485267 17 O 7.884110 4.857192 6.304859 6.832488 6.349894 18 O 6.087882 4.263456 5.371705 5.471986 5.279419 19 O 1.215771 7.772284 8.026111 6.696504 6.027294 20 O 8.575645 4.676086 5.707482 6.432630 6.556444 21 O 5.354159 1.451219 2.409370 2.337611 1.424108 22 O 6.949875 2.407666 3.817420 4.466858 4.192435 23 P 7.398675 3.923658 5.187901 5.728236 5.558379 24 H 3.374512 5.600595 6.430005 5.755959 5.237655 25 H 4.606806 5.095561 4.767724 3.538869 2.779312 26 H 7.875799 2.155683 2.827619 3.912184 4.336019 27 H 6.230004 2.168900 2.829088 3.172729 3.529006 28 H 7.419151 1.096564 2.179991 3.249499 2.988828 29 H 7.520026 2.214329 1.099121 2.195523 3.335975 30 H 5.211702 2.739183 2.158117 1.102018 2.149192 31 H 5.655401 2.839983 2.725280 2.171201 1.097478 32 H 3.873651 3.290663 4.187943 3.668772 3.043293 33 H 8.659539 2.746902 1.954266 3.227383 3.745700 34 H 5.651966 4.324843 3.259606 1.935100 2.801733 35 H 7.278607 4.791831 6.294285 6.673356 5.990216 36 H 6.494048 5.162268 6.180809 6.250259 6.156481 11 12 13 14 15 11 N 0.000000 12 N 2.385199 0.000000 13 N 3.569959 3.773650 0.000000 14 N 2.489417 4.102530 2.258700 0.000000 15 O 5.792272 8.008208 6.288911 4.307882 0.000000 16 O 4.947620 6.685824 4.550250 3.184491 2.657055 17 O 5.274700 6.900169 8.557755 6.766943 7.245266 18 O 3.500872 5.021647 7.032402 5.435381 6.634066 19 O 4.081483 2.310227 3.065053 4.611013 8.844110 20 O 5.820631 7.603650 9.134381 7.200839 6.806085 21 O 2.955398 5.277199 4.576224 2.343762 3.185055 22 O 4.095867 6.284489 7.016018 4.933225 4.800960 23 P 4.626921 6.456290 7.966792 6.075877 6.290894 24 H 2.074470 2.061029 5.158921 4.542854 7.635003 25 H 4.538791 5.583271 2.132255 2.158508 4.817572 26 H 5.099586 7.369014 7.581371 5.405806 3.834368 27 H 3.504448 5.678379 6.223080 4.224871 4.178643 28 H 4.880433 7.252230 6.524126 4.280582 2.498359 29 H 5.239074 7.438494 6.572238 4.550011 2.086047 30 H 3.348010 5.271147 4.409359 2.679954 3.312845 31 H 4.156649 6.094162 3.908820 2.059687 2.697375 32 H 1.013337 3.286983 4.347024 2.794486 5.321576 33 H 6.479151 8.764539 7.221404 5.180382 0.969338 34 H 4.788789 6.237140 3.968773 3.041241 3.609749 35 H 4.793864 6.340398 7.961689 6.276216 7.191627 36 H 4.137482 5.304045 7.688648 6.234961 7.484033 16 17 18 19 20 16 O 0.000000 17 O 8.228755 0.000000 18 O 6.820802 2.595719 0.000000 19 O 7.082004 9.024957 7.229658 0.000000 20 O 7.737039 2.590614 2.627371 9.748939 0.000000 21 O 3.608870 4.963838 4.189612 6.507355 5.337029 22 O 5.842262 2.490568 2.474485 8.162972 2.660967 23 P 7.106278 1.610109 1.636585 8.580884 1.471397 24 H 6.857695 5.064836 3.102327 4.368228 5.724884 25 H 3.327912 8.793722 7.587899 5.196543 9.227550 26 H 5.091570 4.245941 3.735540 9.074663 3.038894 27 H 4.477686 4.204647 2.693316 7.418175 3.327335 28 H 4.344030 4.901948 4.876969 8.578369 4.942791 29 H 2.898524 6.485199 5.423012 8.611555 5.436284 30 H 2.081632 6.560713 4.847785 6.253590 5.987829 31 H 2.654064 7.010305 6.225882 6.609865 7.344387 32 H 4.921272 4.373652 2.725613 5.087536 4.895448 33 H 3.555192 7.245349 6.882667 9.721445 6.686709 34 H 0.970322 8.634495 7.019168 6.416928 8.192773 35 H 8.062967 0.974715 2.725910 8.394979 3.428035 36 H 7.559131 3.016602 0.975843 7.573550 2.738808 21 22 23 24 25 21 O 0.000000 22 O 2.836816 0.000000 23 P 4.261256 1.617913 0.000000 24 H 4.737938 4.803344 4.622004 0.000000 25 H 4.065595 6.869202 8.143703 6.503538 0.000000 26 H 3.380309 2.071492 2.953072 6.063646 7.090901 27 H 2.697699 2.088950 2.786756 4.451073 6.136205 28 H 2.072247 2.629658 4.222517 6.399134 5.591509 29 H 3.283906 4.034599 5.191889 6.761567 5.665125 30 H 2.640466 4.319851 5.334279 5.038457 4.051887 31 H 2.099836 4.865355 6.345796 6.200193 2.500372 32 H 2.376472 3.084246 3.673380 2.369497 4.948324 33 H 3.755901 4.858088 6.318187 8.221783 5.755923 34 H 4.038700 6.345626 7.510600 6.652909 3.004026 35 H 4.627834 2.627400 2.183259 4.629887 8.267989 36 H 5.129367 3.347737 2.180473 3.294364 8.387739 26 27 28 29 30 26 H 0.000000 27 H 1.783386 0.000000 28 H 2.492290 3.069059 0.000000 29 H 2.530407 2.738595 2.837192 0.000000 30 H 3.804537 2.663172 3.771805 2.425270 0.000000 31 H 4.960275 4.448286 3.143687 3.794556 3.054610 32 H 4.201406 2.697728 4.097240 4.681215 3.193122 33 H 3.694572 4.445112 2.501661 2.291701 4.056224 34 H 5.744279 4.871946 5.103263 3.672199 2.242630 35 H 4.618679 4.360919 4.837287 6.627690 6.449536 36 H 4.405561 3.400254 5.794352 6.122494 5.526898 31 32 33 34 35 31 H 0.000000 32 H 4.016432 0.000000 33 H 3.540966 5.900249 0.000000 34 H 3.075076 4.955243 4.519500 0.000000 35 H 6.612074 3.958464 7.284984 8.419727 0.000000 36 H 7.136169 3.502064 7.715972 7.705053 3.274721 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343771 -2.661201 -0.378730 2 6 0 3.354201 1.145144 0.721581 3 6 0 -2.347269 0.927128 -0.352982 4 6 0 3.339241 -0.914002 0.160027 5 6 0 2.016593 -0.511808 0.195652 6 6 0 3.685733 -2.297192 -0.188346 7 6 0 -1.411235 1.860069 0.397615 8 6 0 -0.804614 2.979387 -0.494858 9 6 0 0.601947 2.433078 -0.772826 10 6 0 0.918535 1.773086 0.585971 11 7 0 0.978169 -1.360454 -0.083358 12 7 0 2.540503 -3.124416 -0.453112 13 7 0 4.161431 0.149829 0.491528 14 7 0 2.003821 0.814353 0.561196 15 8 0 -0.650097 4.190140 0.216771 16 8 0 1.490903 3.439867 -1.166396 17 8 0 -4.050299 -2.111673 1.321152 18 8 0 -2.381608 -2.152745 -0.666696 19 8 0 4.811970 -2.749295 -0.261088 20 8 0 -4.771392 -1.098778 -0.951589 21 8 0 -0.291729 1.107299 0.932483 22 8 0 -2.850943 -0.061939 0.570774 23 15 0 -3.648381 -1.334752 -0.030627 24 1 0 0.491783 -3.318157 -0.567352 25 1 0 3.637592 2.147113 1.023470 26 1 0 -3.195326 1.492022 -0.755003 27 1 0 -1.825994 0.431935 -1.181162 28 1 0 -1.947228 2.315450 1.238919 29 1 0 -1.379007 3.123152 -1.420856 30 1 0 0.528463 1.628783 -1.522594 31 1 0 1.186897 2.548383 1.314913 32 1 0 0.015162 -1.087790 0.075150 33 1 0 -1.520337 4.603778 0.322608 34 1 0 2.290377 3.016232 -1.516967 35 1 0 -3.286474 -2.285323 1.901226 36 1 0 -2.693520 -2.854624 -1.268647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3002897 0.1742922 0.1179257 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2261.4828515533 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06539116 A.U. after 17 cycles Convg = 0.5694D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007984105 RMS 0.001493947 Step number 9 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.94D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00311 0.00476 0.00759 0.01313 0.01344 Eigenvalues --- 0.01356 0.01830 0.02261 0.02316 0.02345 Eigenvalues --- 0.02375 0.02394 0.02500 0.02638 0.02755 Eigenvalues --- 0.02867 0.02922 0.03053 0.03692 0.03906 Eigenvalues --- 0.04290 0.04674 0.05204 0.05312 0.05404 Eigenvalues --- 0.05522 0.05537 0.05655 0.05723 0.05980 Eigenvalues --- 0.06098 0.07098 0.07656 0.08138 0.08747 Eigenvalues --- 0.10316 0.11607 0.12867 0.14084 0.14140 Eigenvalues --- 0.14355 0.15421 0.15722 0.15835 0.16001 Eigenvalues --- 0.16002 0.16016 0.16024 0.16081 0.17315 Eigenvalues --- 0.17797 0.19948 0.20305 0.21285 0.22049 Eigenvalues --- 0.22684 0.22924 0.23587 0.24353 0.24564 Eigenvalues --- 0.24992 0.25012 0.25019 0.25403 0.27402 Eigenvalues --- 0.27436 0.28221 0.34002 0.34112 0.34160 Eigenvalues --- 0.34185 0.34202 0.34235 0.37165 0.38846 Eigenvalues --- 0.39744 0.39873 0.41207 0.41544 0.44289 Eigenvalues --- 0.45805 0.48283 0.49342 0.50596 0.51123 Eigenvalues --- 0.51551 0.51746 0.54388 0.55632 0.56570 Eigenvalues --- 0.59350 0.60551 0.62512 0.65341 0.71573 Eigenvalues --- 0.77239 0.81751 0.93101 0.95762 0.99630 Eigenvalues --- 1.02629 1.413651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.491 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99523 -0.03251 0.03727 Cosine: 0.997 > 0.840 Length: 1.031 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03219942 RMS(Int)= 0.00025897 Iteration 2 RMS(Cart)= 0.00042895 RMS(Int)= 0.00002119 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61360 -0.00198 0.00009 -0.00300 -0.00290 2.61070 R2 2.42907 0.00075 -0.00004 0.00147 0.00143 2.43050 R3 2.06409 -0.00144 0.00033 -0.00367 -0.00334 2.06075 R4 2.46042 0.00236 0.00003 0.00379 0.00382 2.46424 R5 2.64472 -0.00138 0.00011 -0.00262 -0.00251 2.64221 R6 2.04875 -0.00112 0.00013 -0.00229 -0.00216 2.04659 R7 2.87209 -0.00286 -0.00048 -0.00635 -0.00683 2.86527 R8 2.72885 -0.00193 0.00025 -0.00560 -0.00535 2.72350 R9 2.07003 0.00018 0.00001 0.00077 0.00077 2.07080 R10 2.07253 -0.00028 -0.00002 -0.00052 -0.00053 2.07200 R11 2.61331 -0.00118 -0.00025 -0.00113 -0.00138 2.61193 R12 2.77387 -0.00146 0.00023 -0.00297 -0.00274 2.77113 R13 2.61686 0.00031 0.00027 -0.00083 -0.00056 2.61630 R14 2.58856 0.00071 0.00018 0.00035 0.00053 2.58909 R15 2.59965 -0.00330 -0.00006 -0.00518 -0.00524 2.59442 R16 2.71618 -0.00088 0.00043 -0.00476 -0.00433 2.71186 R17 2.29747 0.00019 -0.00009 0.00107 0.00098 2.29845 R18 2.93813 0.00026 0.00026 0.00124 0.00152 2.93964 R19 2.74241 -0.00335 -0.00037 -0.00486 -0.00522 2.73719 R20 2.07221 -0.00013 -0.00001 -0.00013 -0.00013 2.07207 R21 2.89944 0.00077 0.00019 0.00096 0.00116 2.90060 R22 2.66995 0.00098 -0.00010 0.00215 0.00206 2.67200 R23 2.07704 -0.00014 -0.00001 -0.00025 -0.00025 2.07678 R24 2.91664 -0.00092 0.00004 -0.00319 -0.00318 2.91346 R25 2.64478 0.00098 -0.00011 0.00281 0.00270 2.64748 R26 2.08251 -0.00028 0.00002 -0.00099 -0.00097 2.08154 R27 2.73693 -0.00265 -0.00024 -0.00409 -0.00434 2.73259 R28 2.69117 -0.00393 -0.00044 -0.00585 -0.00629 2.68488 R29 2.07393 -0.00034 0.00000 -0.00078 -0.00078 2.07315 R30 1.91493 -0.00091 0.00019 -0.00176 -0.00157 1.91336 R31 1.83178 0.00014 -0.00002 0.00026 0.00023 1.83202 R32 1.83364 0.00014 -0.00002 0.00033 0.00031 1.83395 R33 3.04266 -0.00447 0.00041 -0.00774 -0.00733 3.03533 R34 1.84194 -0.00236 0.00019 -0.00351 -0.00332 1.83863 R35 3.09270 -0.00133 0.00054 -0.00727 -0.00673 3.08596 R36 1.84408 -0.00267 0.00021 -0.00401 -0.00380 1.84027 R37 2.78054 -0.00066 0.00001 -0.00017 -0.00016 2.78038 R38 3.05741 -0.00502 0.00034 -0.00830 -0.00797 3.04945 A1 2.21103 -0.00155 -0.00007 -0.00462 -0.00470 2.20633 A2 1.97834 0.00062 -0.00017 0.00354 0.00338 1.98171 A3 2.09378 0.00093 0.00024 0.00110 0.00134 2.09512 A4 1.97936 -0.00182 -0.00024 -0.00433 -0.00458 1.97478 A5 2.20637 0.00061 0.00025 -0.00028 -0.00003 2.20634 A6 2.09736 0.00122 -0.00001 0.00462 0.00462 2.10198 A7 1.89581 -0.00465 -0.00135 -0.00839 -0.00973 1.88608 A8 1.91931 0.00235 0.00152 0.00102 0.00255 1.92186 A9 1.93624 -0.00071 -0.00086 -0.00260 -0.00346 1.93279 A10 1.89436 0.00236 0.00091 0.00996 0.01086 1.90522 A11 1.91727 0.00121 -0.00025 0.00161 0.00135 1.91862 A12 1.90041 -0.00047 0.00002 -0.00127 -0.00127 1.89914 A13 2.10126 -0.00148 -0.00016 -0.00447 -0.00463 2.09664 A14 1.91587 -0.00061 -0.00010 -0.00131 -0.00144 1.91444 A15 2.26604 0.00210 0.00026 0.00575 0.00602 2.27206 A16 2.14078 0.00111 0.00032 0.00238 0.00270 2.14348 A17 1.87139 0.00072 0.00009 0.00045 0.00053 1.87192 A18 2.27093 -0.00183 -0.00041 -0.00285 -0.00325 2.26768 A19 1.98009 0.00088 -0.00007 0.00302 0.00293 1.98302 A20 2.19356 -0.00051 0.00009 -0.00263 -0.00256 2.19100 A21 2.10953 -0.00037 -0.00002 -0.00037 -0.00042 2.10911 A22 1.98092 0.00126 0.00072 0.00143 0.00219 1.98311 A23 1.91635 -0.00370 -0.00216 -0.00498 -0.00715 1.90920 A24 1.91005 0.00093 0.00080 -0.00195 -0.00116 1.90889 A25 1.85877 0.00168 0.00019 0.00535 0.00551 1.86428 A26 1.90936 -0.00040 0.00011 0.00289 0.00301 1.91237 A27 1.88568 0.00017 0.00027 -0.00280 -0.00254 1.88314 A28 1.77760 -0.00227 -0.00042 -0.00895 -0.00939 1.76822 A29 1.95032 -0.00028 0.00011 0.00034 0.00047 1.95079 A30 1.95398 0.00146 0.00008 0.00534 0.00542 1.95940 A31 1.87142 0.00234 0.00035 0.00812 0.00847 1.87989 A32 1.95306 -0.00057 -0.00029 -0.00278 -0.00305 1.95001 A33 1.94916 -0.00075 0.00012 -0.00242 -0.00231 1.94686 A34 1.75260 -0.00001 0.00036 -0.00379 -0.00352 1.74908 A35 1.95745 0.00145 0.00045 0.00876 0.00923 1.96668 A36 1.89863 -0.00115 -0.00080 -0.00593 -0.00669 1.89194 A37 2.00964 -0.00024 0.00016 -0.00118 -0.00097 2.00867 A38 1.87608 -0.00003 -0.00038 0.00257 0.00218 1.87826 A39 1.95632 -0.00011 0.00014 -0.00111 -0.00098 1.95535 A40 2.00613 0.00054 -0.00017 0.00408 0.00395 2.01008 A41 1.81296 0.00096 0.00003 -0.00264 -0.00270 1.81027 A42 1.91009 -0.00066 0.00019 -0.00246 -0.00230 1.90779 A43 1.90870 -0.00346 -0.00157 -0.00606 -0.00759 1.90110 A44 1.87105 0.00195 0.00117 0.00833 0.00948 1.88052 A45 1.95677 0.00061 0.00029 -0.00182 -0.00150 1.95527 A46 2.01061 0.00033 -0.00011 0.00136 0.00124 2.01185 A47 2.13848 -0.00135 0.00012 -0.00603 -0.00591 2.13257 A48 2.11983 0.00101 0.00000 0.00462 0.00462 2.12445 A49 2.12204 0.00072 0.00010 0.00232 0.00242 2.12446 A50 1.83533 0.00002 0.00014 0.00147 0.00159 1.83693 A51 1.82280 0.00169 0.00013 0.00379 0.00392 1.82672 A52 2.17075 0.00627 0.00153 0.01238 0.01393 2.18468 A53 2.27791 -0.00798 -0.00170 -0.01544 -0.01716 2.26075 A54 1.89915 -0.00046 0.00013 -0.00332 -0.00318 1.89597 A55 1.88690 -0.00005 0.00009 -0.00055 -0.00046 1.88644 A56 1.97142 0.00006 -0.00035 0.00592 0.00557 1.97699 A57 1.93032 0.00012 -0.00024 0.00320 0.00295 1.93328 A58 1.90012 -0.00012 0.00032 -0.00798 -0.00776 1.89236 A59 2.06345 0.00029 -0.00004 0.00381 0.00376 2.06721 A60 1.85286 -0.00016 -0.00020 0.00131 0.00112 1.85398 A61 1.99583 -0.00021 0.00008 -0.00139 -0.00131 1.99453 A62 1.76253 0.00104 -0.00019 0.00507 0.00488 1.76742 A63 2.01270 0.00014 0.00045 -0.00186 -0.00142 2.01128 A64 1.72761 -0.00066 -0.00069 0.00142 0.00072 1.72833 A65 2.07450 -0.00011 0.00036 -0.00325 -0.00289 2.07161 D1 -0.03881 0.00013 0.00012 0.00053 0.00064 -0.03816 D2 -3.00198 0.00003 0.00007 0.00033 0.00038 -3.00159 D3 3.11200 0.00010 0.00015 -0.00237 -0.00222 3.10978 D4 0.14883 0.00000 0.00010 -0.00257 -0.00248 0.14636 D5 0.02951 -0.00006 -0.00003 -0.00204 -0.00207 0.02744 D6 -3.12185 -0.00003 -0.00006 0.00104 0.00097 -3.12088 D7 -0.00126 -0.00001 0.00033 0.00244 0.00276 0.00150 D8 3.12545 0.00041 0.00019 0.00321 0.00338 3.12883 D9 -0.00283 0.00014 -0.00028 0.00336 0.00308 0.00024 D10 -2.99530 0.00120 0.00017 0.00042 0.00052 -2.99478 D11 -3.13058 -0.00024 -0.00016 0.00268 0.00254 -3.12804 D12 0.16014 0.00081 0.00029 -0.00026 -0.00002 0.16012 D13 -3.13789 -0.00169 -0.00266 -0.01426 -0.01693 3.12837 D14 1.06738 -0.00207 -0.00187 -0.01851 -0.02036 1.04701 D15 -0.99964 -0.00064 -0.00138 -0.01097 -0.01236 -1.01200 D16 -1.06711 -0.00023 -0.00151 -0.00661 -0.00812 -1.07523 D17 3.13816 -0.00062 -0.00071 -0.01086 -0.01156 3.12660 D18 1.07115 0.00082 -0.00022 -0.00332 -0.00355 1.06759 D19 1.03627 0.00026 -0.00105 -0.00921 -0.01027 1.02600 D20 -1.04165 -0.00012 -0.00025 -0.01347 -0.01370 -1.05535 D21 -3.10866 0.00132 0.00024 -0.00593 -0.00570 -3.11436 D22 -2.94584 0.00341 0.00382 -0.01713 -0.01331 -2.95914 D23 1.25091 0.00190 0.00226 -0.01926 -0.01697 1.23393 D24 -0.82515 0.00035 0.00184 -0.02462 -0.02280 -0.84794 D25 0.00165 0.00013 -0.00005 0.00528 0.00523 0.00688 D26 3.13104 0.00008 0.00008 0.00336 0.00344 3.13448 D27 -3.13620 0.00027 -0.00006 0.01159 0.01151 -3.12469 D28 -0.00681 0.00022 0.00007 0.00967 0.00972 0.00291 D29 -0.01191 -0.00006 0.00013 -0.00619 -0.00606 -0.01797 D30 3.12857 0.00006 -0.00003 0.00608 0.00606 3.13464 D31 3.12510 -0.00024 0.00014 -0.01394 -0.01382 3.11128 D32 -0.01760 -0.00012 -0.00002 -0.00167 -0.00170 -0.01930 D33 0.00497 -0.00013 -0.00024 -0.00744 -0.00767 -0.00270 D34 -3.13242 0.00003 -0.00024 -0.00032 -0.00053 -3.13295 D35 0.02168 -0.00012 -0.00007 -0.00210 -0.00218 0.01949 D36 2.98693 -0.00028 -0.00001 -0.00309 -0.00310 2.98383 D37 -3.10468 -0.00009 -0.00024 0.00027 0.00000 -3.10468 D38 -0.13942 -0.00025 -0.00018 -0.00072 -0.00092 -0.14034 D39 0.00569 -0.00020 0.00011 -0.00770 -0.00759 -0.00190 D40 2.98528 0.00046 0.00003 -0.00097 -0.00099 2.98429 D41 3.13385 -0.00023 0.00026 -0.00977 -0.00949 3.12436 D42 -0.16975 0.00044 0.00018 -0.00303 -0.00289 -0.17264 D43 -0.00247 0.00002 -0.00009 0.00464 0.00456 0.00209 D44 3.14017 -0.00009 0.00005 -0.00697 -0.00692 3.13325 D45 -1.76668 0.00301 0.00242 -0.00040 0.00201 -1.76467 D46 2.52389 0.00163 0.00220 -0.00514 -0.00295 2.52094 D47 0.32255 0.00171 0.00187 -0.00638 -0.00452 0.31802 D48 0.34395 0.00031 0.00029 -0.00209 -0.00181 0.34214 D49 -1.64867 -0.00106 0.00007 -0.00683 -0.00676 -1.65543 D50 2.43317 -0.00099 -0.00026 -0.00807 -0.00834 2.42483 D51 2.37788 0.00122 0.00077 -0.00102 -0.00026 2.37762 D52 0.38526 -0.00016 0.00054 -0.00576 -0.00521 0.38004 D53 -1.81608 -0.00008 0.00022 -0.00700 -0.00679 -1.82287 D54 2.28127 -0.00038 -0.00101 0.01719 0.01614 2.29741 D55 0.12978 -0.00077 -0.00076 0.01505 0.01428 0.14406 D56 -1.91991 -0.00127 -0.00112 0.01031 0.00918 -1.91073 D57 -0.64308 0.00073 0.00022 -0.00961 -0.00934 -0.65242 D58 -2.78585 0.00032 -0.00040 -0.01014 -0.01050 -2.79636 D59 1.32326 0.00030 -0.00031 -0.01047 -0.01074 1.31253 D60 1.40725 0.00031 0.00029 -0.01010 -0.00981 1.39744 D61 -0.73553 -0.00010 -0.00033 -0.01063 -0.01097 -0.74649 D62 -2.90959 -0.00013 -0.00023 -0.01096 -0.01120 -2.92079 D63 -2.73295 0.00060 0.00049 -0.00936 -0.00886 -2.74181 D64 1.40746 0.00019 -0.00012 -0.00989 -0.01002 1.39744 D65 -0.76661 0.00017 -0.00003 -0.01022 -0.01026 -0.77686 D66 -1.31175 -0.00094 -0.00024 -0.00296 -0.00320 -1.31495 D67 3.03762 0.00060 0.00002 0.00302 0.00305 3.04066 D68 0.89222 0.00020 0.00007 0.00252 0.00258 0.89480 D69 2.83240 -0.00321 -0.00256 0.01632 0.01377 2.84617 D70 0.74781 0.00010 -0.00056 0.02333 0.02278 0.77059 D71 -1.34474 -0.00082 -0.00100 0.02810 0.02711 -1.31763 D72 -1.34500 -0.00159 -0.00170 0.02385 0.02215 -1.32286 D73 2.85360 0.00173 0.00030 0.03086 0.03116 2.88475 D74 0.76104 0.00081 -0.00014 0.03563 0.03549 0.79653 D75 0.84878 -0.00193 -0.00171 0.02360 0.02190 0.87068 D76 -1.23581 0.00138 0.00029 0.03060 0.03091 -1.20490 D77 2.95483 0.00047 -0.00015 0.03537 0.03524 2.99007 D78 -2.92124 0.00044 0.00057 -0.00402 -0.00349 -2.92473 D79 1.37225 -0.00040 -0.00031 -0.00447 -0.00475 1.36750 D80 -0.77949 -0.00008 -0.00004 -0.00611 -0.00614 -0.78563 D81 1.51684 0.00055 0.00067 -0.00784 -0.00713 1.50970 D82 -1.43435 0.00051 0.00097 -0.01434 -0.01332 -1.44767 D83 -2.73577 -0.00030 -0.00047 -0.01284 -0.01335 -2.74913 D84 0.59623 -0.00034 -0.00018 -0.01934 -0.01954 0.57669 D85 -0.61049 -0.00039 -0.00034 -0.01353 -0.01389 -0.62439 D86 2.72151 -0.00044 -0.00005 -0.02002 -0.02008 2.70143 D87 -0.55227 0.00045 0.00089 -0.02308 -0.02213 -0.57440 D88 -2.70211 0.00107 0.00187 -0.02320 -0.02130 -2.72340 D89 1.50830 0.00053 0.00127 -0.02846 -0.02719 1.48111 D90 0.86621 0.00030 -0.00046 0.00578 0.00533 0.87154 D91 3.10563 0.00020 0.00003 0.00338 0.00341 3.10905 D92 -0.92833 0.00070 0.00040 0.00218 0.00257 -0.92576 D93 1.56313 0.00044 0.00020 0.00595 0.00615 1.56928 D94 -0.66631 0.00076 -0.00007 0.00808 0.00800 -0.65831 D95 -2.90000 0.00129 -0.00027 0.01216 0.01188 -2.88812 D96 -3.10976 0.00081 0.00035 0.00262 0.00297 -3.10679 D97 1.27927 0.00091 0.00077 -0.00029 0.00048 1.27975 D98 -0.91210 0.00132 0.00053 0.00289 0.00342 -0.90869 Item Value Threshold Converged? Maximum Force 0.007984 0.002500 NO RMS Force 0.001494 0.001667 YES Maximum Displacement 0.180868 0.010000 NO RMS Displacement 0.032317 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.445213 0.000000 3 C 5.096316 5.800756 0.000000 4 C 2.710358 2.137034 5.974409 0.000000 5 C 2.324177 2.193551 4.605047 1.382173 0.000000 6 C 2.377934 3.578413 6.801402 1.466419 2.468905 7 C 5.298680 4.823494 1.516234 5.480976 4.145242 8 C 6.012576 4.708613 2.570834 5.716296 4.531209 9 C 5.145931 3.392639 3.327666 4.418380 3.399905 10 C 4.532264 2.524929 3.491167 3.633413 2.550115 11 N 1.381523 3.545102 4.006396 2.416587 1.370086 12 N 1.286166 4.502473 6.299446 2.428168 2.737834 13 N 4.076849 1.304018 6.594576 1.384489 2.262003 14 N 3.656417 1.398199 4.441514 2.218310 1.372906 15 O 7.133080 5.059199 3.720929 6.472294 5.392629 16 O 6.135976 3.503320 4.654219 4.900133 4.198733 17 O 5.545810 8.055003 3.861353 7.483675 6.294441 18 O 3.715704 6.757516 3.093346 5.884904 4.759427 19 O 3.471589 4.276336 8.008648 2.388093 3.604902 20 O 6.280414 8.582959 3.209350 8.158342 6.885384 21 O 4.248881 3.647927 2.419748 4.195226 2.876422 22 O 4.922674 6.285071 1.441215 6.195864 4.839958 23 P 5.088252 7.439674 2.626108 6.949425 5.683851 24 H 1.090502 5.457214 5.054905 3.799179 3.283311 25 H 5.509709 1.083010 6.265996 3.195755 3.221839 26 H 6.118695 6.724022 1.095820 7.005971 5.648134 27 H 4.476546 5.565752 1.096453 5.492003 4.184222 28 H 6.113238 5.440253 2.145728 6.253007 4.939671 29 H 6.462833 5.563877 2.633339 6.404939 5.226974 30 H 4.505858 3.658215 3.157871 4.152120 3.126841 31 H 5.458336 2.673347 4.206365 4.244837 3.355590 32 H 2.103336 4.068473 3.098207 3.331278 2.088325 33 H 7.805238 5.992722 3.825299 7.344820 6.203872 34 H 5.849161 3.099811 5.204964 4.384063 3.914272 35 H 5.020159 7.503375 4.036906 6.881965 5.755165 36 H 4.111004 7.523834 3.898333 6.483650 5.461282 6 7 8 9 10 6 C 0.000000 7 C 6.564680 0.000000 8 C 6.919140 1.555592 0.000000 9 C 5.664240 2.390092 1.534932 0.000000 10 C 4.966533 2.327546 2.360574 1.541738 0.000000 11 N 2.863060 3.992803 4.688854 3.858731 3.178808 12 N 1.435052 6.368638 6.937995 5.877678 5.239307 13 N 2.585915 5.815966 5.801316 4.417808 3.628655 14 N 3.609873 3.564549 3.698249 2.522743 1.446023 15 O 7.799850 2.459844 1.413962 2.382376 2.902099 16 O 6.202958 3.657087 2.444847 1.400986 2.484236 17 O 7.762777 4.841190 6.294220 6.799709 6.307461 18 O 6.036561 4.260991 5.368844 5.456562 5.275081 19 O 1.216289 7.736713 8.013917 6.687969 6.015496 20 O 8.525570 4.661000 5.705485 6.424552 6.538544 21 O 5.308127 1.448459 2.412790 2.331242 1.420779 22 O 6.863021 2.394012 3.808407 4.438166 4.157355 23 P 7.321589 3.911032 5.182616 5.708238 5.532985 24 H 3.372848 5.543068 6.402629 5.737506 5.209261 25 H 4.608462 5.101969 4.779497 3.553281 2.795890 26 H 7.842027 2.154664 2.833350 3.911623 4.329636 27 H 6.204167 2.163021 2.821036 3.156325 3.522296 28 H 7.369567 1.096495 2.182864 3.244141 2.972606 29 H 7.508604 2.218815 1.098987 2.193787 3.332451 30 H 5.206841 2.718641 2.153299 1.101504 2.148993 31 H 5.656070 2.813657 2.703402 2.167724 1.097066 32 H 3.868873 3.242413 4.166692 3.655280 3.017109 33 H 8.640841 2.748135 1.953201 3.233184 3.741034 34 H 5.632279 4.318846 3.266761 1.936166 2.798417 35 H 7.141639 4.781728 6.285602 6.638582 5.947648 36 H 6.459588 5.155704 6.174249 6.235049 6.154485 11 12 13 14 15 11 N 0.000000 12 N 2.381672 0.000000 13 N 3.569366 3.773603 0.000000 14 N 2.485272 4.095641 2.255840 0.000000 15 O 5.766398 7.985504 6.292562 4.302758 0.000000 16 O 4.930763 6.666913 4.546290 3.174010 2.684309 17 O 5.172937 6.761895 8.479414 6.715902 7.233585 18 O 3.478259 4.960944 7.014115 5.438394 6.632809 19 O 4.078122 2.308351 3.067393 4.606277 8.836374 20 O 5.784719 7.545034 9.112543 7.190900 6.797552 21 O 2.894566 5.218627 4.559485 2.332868 3.193722 22 O 4.010336 6.185087 6.962704 4.895065 4.793128 23 P 4.564360 6.367100 7.924191 6.051839 6.283358 24 H 2.073979 2.061005 5.159840 4.538362 7.602501 25 H 4.537316 5.582272 2.133088 2.159162 4.831326 26 H 5.067637 7.325717 7.574689 5.404616 3.837475 27 H 3.493488 5.650230 6.217079 4.228954 4.171482 28 H 4.819361 7.189046 6.502185 4.260471 2.502292 29 H 5.228967 7.423861 6.575914 4.551837 2.085295 30 H 3.344143 5.262518 4.423957 2.691646 3.317045 31 H 4.131485 6.080562 3.930254 2.064363 2.673388 32 H 1.012504 3.281438 4.346590 2.793413 5.291527 33 H 6.446931 8.734752 7.223179 5.173755 0.969461 34 H 4.770901 6.216627 3.962874 3.027379 3.635307 35 H 4.678192 6.183811 7.872376 6.219355 7.183743 36 H 4.137265 5.265651 7.680981 6.245587 7.478444 16 17 18 19 20 16 O 0.000000 17 O 8.199114 0.000000 18 O 6.800328 2.590856 0.000000 19 O 7.069363 8.898065 7.173438 0.000000 20 O 7.734652 2.586139 2.623056 9.696672 0.000000 21 O 3.607929 4.921805 4.179481 6.465186 5.309425 22 O 5.819660 2.489317 2.469336 8.076105 2.654941 23 P 7.089202 1.606230 1.633022 8.500957 1.471313 24 H 6.840283 4.911359 3.037049 4.366437 5.659713 25 H 3.332604 8.752340 7.592459 5.199626 9.224444 26 H 5.099724 4.248534 3.727874 9.042601 3.031023 27 H 4.459716 4.207893 2.697823 7.392006 3.340652 28 H 4.353086 4.884492 4.873327 8.532411 4.916981 29 H 2.901427 6.489613 5.422047 8.603430 5.449479 30 H 2.081803 6.513197 4.816186 6.252399 5.971820 31 H 2.662225 6.958392 6.217172 6.617711 7.308842 32 H 4.907572 4.282956 2.726562 5.083020 4.866165 33 H 3.582047 7.238792 6.878469 9.708817 6.673064 34 H 0.970487 8.587752 6.985433 6.401921 8.182718 35 H 8.029189 0.972959 2.727798 8.251866 3.425065 36 H 7.537416 3.015692 0.973831 7.532571 2.733617 21 22 23 24 25 21 O 0.000000 22 O 2.800824 0.000000 23 P 4.230607 1.613697 0.000000 24 H 4.670403 4.692696 4.521459 0.000000 25 H 4.077425 6.845130 8.127677 6.502682 0.000000 26 H 3.372347 2.077178 2.952280 6.011644 7.102052 27 H 2.688332 2.087240 2.795581 4.427317 6.142797 28 H 2.067952 2.618912 4.205547 6.322517 5.593638 29 H 3.286357 4.037939 5.199195 6.745803 5.675321 30 H 2.619862 4.274978 5.301076 5.028706 4.074200 31 H 2.095571 4.820411 6.308837 6.170576 2.540361 32 H 2.312298 2.998912 3.619758 2.364677 4.947624 33 H 3.762977 4.854415 6.310500 8.179603 5.770260 34 H 4.027678 6.309493 7.480969 6.635500 3.008276 35 H 4.589572 2.630548 2.182106 4.456555 8.221315 36 H 5.118908 3.340390 2.177825 3.264403 8.397370 26 27 28 29 30 26 H 0.000000 27 H 1.782682 0.000000 28 H 2.489035 3.063802 0.000000 29 H 2.546347 2.732516 2.845735 0.000000 30 H 3.791338 2.632378 3.753938 2.419594 0.000000 31 H 4.936025 4.430487 3.108671 3.773660 3.054689 32 H 4.170786 2.700199 4.030804 4.673302 3.191343 33 H 3.693375 4.434324 2.507999 2.288910 4.055099 34 H 5.746211 4.847073 5.104071 3.675439 2.244329 35 H 4.626125 4.365588 4.828942 6.632117 6.398532 36 H 4.389962 3.400869 5.785415 6.116305 5.497711 31 32 33 34 35 31 H 0.000000 32 H 3.982492 0.000000 33 H 3.515298 5.862895 0.000000 34 H 3.089611 4.941197 4.545040 0.000000 35 H 6.564109 3.856603 7.284335 8.366276 0.000000 36 H 7.129269 3.523876 7.705300 7.671776 3.280196 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281332 -2.648186 -0.355627 2 6 0 3.363153 1.130818 0.714450 3 6 0 -2.335225 0.942490 -0.354096 4 6 0 3.315353 -0.930450 0.152489 5 6 0 1.999914 -0.508803 0.199777 6 6 0 3.631058 -2.319097 -0.197332 7 6 0 -1.393917 1.863053 0.397879 8 6 0 -0.791672 2.994266 -0.483894 9 6 0 0.608418 2.436331 -0.774533 10 6 0 0.924682 1.772020 0.580319 11 7 0 0.943596 -1.341182 -0.061893 12 7 0 2.471403 -3.128342 -0.441663 13 7 0 4.154158 0.120321 0.482785 14 7 0 2.009736 0.816427 0.558303 15 8 0 -0.633142 4.197114 0.242269 16 8 0 1.512864 3.428398 -1.175210 17 8 0 -3.979830 -2.124788 1.318365 18 8 0 -2.379873 -2.128880 -0.719441 19 8 0 4.749000 -2.791931 -0.274748 20 8 0 -4.772794 -1.070820 -0.906150 21 8 0 -0.279203 1.094679 0.912709 22 8 0 -2.805643 -0.063201 0.564813 23 15 0 -3.620597 -1.324050 -0.026902 24 1 0 0.418785 -3.292744 -0.528120 25 1 0 3.663964 2.127556 1.012673 26 1 0 -3.191622 1.509503 -0.736068 27 1 0 -1.821417 0.466790 -1.197850 28 1 0 -1.921769 2.304454 1.251599 29 1 0 -1.366123 3.152958 -1.407256 30 1 0 0.514643 1.635279 -1.524756 31 1 0 1.176762 2.547338 1.314411 32 1 0 -0.013235 -1.056228 0.106745 33 1 0 -1.503818 4.608635 0.353753 34 1 0 2.303731 2.990332 -1.528017 35 1 0 -3.203348 -2.309420 1.874817 36 1 0 -2.709460 -2.813485 -1.328568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3001941 0.1771222 0.1191370 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2268.1034403691 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06580242 A.U. after 12 cycles Convg = 0.3644D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003866051 RMS 0.000780375 Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 1.32D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00334 0.00463 0.00858 0.01317 0.01342 Eigenvalues --- 0.01367 0.01831 0.02242 0.02303 0.02351 Eigenvalues --- 0.02380 0.02460 0.02560 0.02655 0.02864 Eigenvalues --- 0.02877 0.02947 0.03050 0.03246 0.03867 Eigenvalues --- 0.04127 0.04419 0.05228 0.05255 0.05413 Eigenvalues --- 0.05523 0.05539 0.05651 0.05754 0.05926 Eigenvalues --- 0.06203 0.07145 0.07818 0.08171 0.08936 Eigenvalues --- 0.10434 0.11658 0.12840 0.14091 0.14238 Eigenvalues --- 0.14372 0.14770 0.15686 0.15992 0.16002 Eigenvalues --- 0.16010 0.16021 0.16059 0.16344 0.17245 Eigenvalues --- 0.18532 0.19825 0.20771 0.21257 0.22041 Eigenvalues --- 0.22531 0.22758 0.23771 0.24323 0.24772 Eigenvalues --- 0.24993 0.25016 0.25199 0.25423 0.27362 Eigenvalues --- 0.27380 0.28750 0.34017 0.34107 0.34150 Eigenvalues --- 0.34191 0.34204 0.34238 0.37781 0.38275 Eigenvalues --- 0.39293 0.40065 0.41222 0.41548 0.44082 Eigenvalues --- 0.44456 0.46164 0.49486 0.50669 0.51135 Eigenvalues --- 0.51553 0.51931 0.54326 0.55736 0.56584 Eigenvalues --- 0.59083 0.60513 0.62103 0.65304 0.70571 Eigenvalues --- 0.77239 0.81752 0.92805 0.95764 0.99428 Eigenvalues --- 1.02081 1.209701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.491 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92169 0.09503 -0.05534 0.03862 Cosine: 0.986 > 0.710 Length: 0.926 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02147500 RMS(Int)= 0.00031636 Iteration 2 RMS(Cart)= 0.00043210 RMS(Int)= 0.00002292 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002292 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61070 -0.00090 0.00026 -0.00246 -0.00220 2.60849 R2 2.43050 0.00033 -0.00012 0.00136 0.00124 2.43174 R3 2.06075 -0.00040 0.00052 -0.00493 -0.00441 2.05634 R4 2.46424 0.00076 -0.00020 0.00248 0.00228 2.46651 R5 2.64221 -0.00074 0.00026 -0.00305 -0.00279 2.63942 R6 2.04659 -0.00044 0.00025 -0.00263 -0.00237 2.04422 R7 2.86527 0.00010 -0.00001 0.00269 0.00268 2.86794 R8 2.72350 -0.00031 0.00053 -0.00249 -0.00196 2.72154 R9 2.07080 -0.00009 -0.00004 0.00003 -0.00001 2.07079 R10 2.07200 0.00002 0.00002 -0.00038 -0.00036 2.07164 R11 2.61193 -0.00003 -0.00018 0.00225 0.00207 2.61400 R12 2.77113 -0.00021 0.00040 -0.00408 -0.00367 2.76746 R13 2.61630 0.00004 0.00029 -0.00265 -0.00236 2.61395 R14 2.58909 0.00019 0.00012 -0.00140 -0.00128 2.58781 R15 2.59442 -0.00030 0.00025 -0.00265 -0.00239 2.59202 R16 2.71186 -0.00032 0.00063 -0.00432 -0.00369 2.70817 R17 2.29845 0.00021 -0.00015 0.00145 0.00130 2.29975 R18 2.93964 0.00035 0.00019 -0.00486 -0.00468 2.93496 R19 2.73719 -0.00120 -0.00008 -0.00077 -0.00088 2.73631 R20 2.07207 0.00005 0.00001 -0.00008 -0.00007 2.07200 R21 2.90060 0.00051 0.00015 -0.00159 -0.00143 2.89918 R22 2.67200 0.00014 -0.00026 0.00314 0.00289 2.67489 R23 2.07678 -0.00018 0.00002 -0.00073 -0.00071 2.07607 R24 2.91346 -0.00040 0.00026 -0.00168 -0.00139 2.91207 R25 2.64748 -0.00013 -0.00028 0.00236 0.00209 2.64957 R26 2.08154 0.00002 0.00007 -0.00083 -0.00075 2.08079 R27 2.73259 -0.00046 0.00001 0.00006 0.00006 2.73265 R28 2.68488 -0.00095 -0.00001 0.00076 0.00075 2.68563 R29 2.07315 0.00009 0.00006 -0.00066 -0.00061 2.07255 R30 1.91336 -0.00044 0.00027 -0.00246 -0.00219 1.91116 R31 1.83202 0.00003 -0.00004 0.00022 0.00018 1.83220 R32 1.83395 -0.00005 -0.00004 0.00012 0.00008 1.83404 R33 3.03533 -0.00205 0.00078 -0.00631 -0.00553 3.02980 R34 1.83863 -0.00081 0.00036 -0.00333 -0.00297 1.83566 R35 3.08596 0.00053 0.00081 -0.00275 -0.00194 3.08402 R36 1.84027 -0.00089 0.00042 -0.00399 -0.00357 1.83670 R37 2.78038 -0.00037 0.00002 -0.00058 -0.00056 2.77982 R38 3.04945 -0.00193 0.00075 -0.00572 -0.00497 3.04448 A1 2.20633 -0.00026 0.00020 -0.00119 -0.00099 2.20534 A2 1.98171 -0.00011 -0.00034 0.00157 0.00123 1.98294 A3 2.09512 0.00037 0.00014 -0.00038 -0.00024 2.09488 A4 1.97478 -0.00025 0.00006 -0.00006 -0.00002 1.97475 A5 2.20634 0.00001 0.00025 -0.00277 -0.00252 2.20383 A6 2.10198 0.00025 -0.00030 0.00285 0.00255 2.10452 A7 1.88608 -0.00229 -0.00072 0.00052 -0.00019 1.88589 A8 1.92186 0.00209 0.00129 -0.00569 -0.00441 1.91745 A9 1.93279 -0.00061 -0.00060 0.00664 0.00605 1.93884 A10 1.90522 0.00072 0.00016 -0.00180 -0.00166 1.90356 A11 1.91862 0.00043 -0.00028 0.00011 -0.00015 1.91847 A12 1.89914 -0.00030 0.00012 0.00012 0.00023 1.89938 A13 2.09664 -0.00044 0.00011 -0.00100 -0.00088 2.09576 A14 1.91444 -0.00040 -0.00003 -0.00061 -0.00066 1.91378 A15 2.27206 0.00084 -0.00008 0.00162 0.00154 2.27360 A16 2.14348 0.00013 0.00016 -0.00141 -0.00125 2.14223 A17 1.87192 0.00030 0.00008 0.00013 0.00021 1.87213 A18 2.26768 -0.00043 -0.00024 0.00124 0.00100 2.26868 A19 1.98302 0.00029 -0.00024 0.00252 0.00224 1.98526 A20 2.19100 -0.00003 0.00024 -0.00141 -0.00123 2.18976 A21 2.10911 -0.00025 0.00001 -0.00094 -0.00098 2.10813 A22 1.98311 0.00149 0.00060 -0.00397 -0.00332 1.97979 A23 1.90920 -0.00252 -0.00188 0.00858 0.00674 1.91594 A24 1.90889 0.00056 0.00098 -0.00812 -0.00715 1.90174 A25 1.86428 0.00021 -0.00010 -0.00080 -0.00100 1.86328 A26 1.91237 -0.00038 -0.00016 0.00610 0.00596 1.91833 A27 1.88314 0.00059 0.00049 -0.00143 -0.00091 1.88223 A28 1.76822 -0.00062 0.00045 0.00053 0.00089 1.76911 A29 1.95079 -0.00007 0.00008 -0.00126 -0.00117 1.94962 A30 1.95940 0.00043 -0.00033 0.00331 0.00300 1.96240 A31 1.87989 0.00078 -0.00023 -0.00197 -0.00217 1.87772 A32 1.95001 -0.00035 -0.00017 0.00331 0.00316 1.95317 A33 1.94686 -0.00019 0.00020 -0.00360 -0.00342 1.94344 A34 1.74908 0.00041 0.00086 -0.00047 0.00034 1.74942 A35 1.96668 0.00056 -0.00020 0.00173 0.00155 1.96823 A36 1.89194 -0.00091 -0.00041 0.00035 -0.00006 1.89188 A37 2.00867 -0.00002 0.00021 -0.00385 -0.00362 2.00505 A38 1.87826 -0.00030 -0.00059 0.00505 0.00447 1.88272 A39 1.95535 0.00018 0.00013 -0.00228 -0.00215 1.95320 A40 2.01008 -0.00022 -0.00060 0.00087 0.00028 2.01036 A41 1.81027 0.00002 0.00035 0.00415 0.00444 1.81471 A42 1.90779 -0.00012 0.00048 -0.00498 -0.00451 1.90328 A43 1.90110 -0.00100 -0.00133 0.00673 0.00542 1.90652 A44 1.88052 0.00121 0.00073 -0.00187 -0.00115 1.87938 A45 1.95527 0.00004 0.00035 -0.00494 -0.00457 1.95070 A46 2.01185 0.00022 -0.00018 0.00160 0.00140 2.01326 A47 2.13257 -0.00022 0.00062 -0.00775 -0.00713 2.12544 A48 2.12445 0.00001 -0.00036 0.00478 0.00441 2.12887 A49 2.12446 0.00006 -0.00003 -0.00055 -0.00056 2.12390 A50 1.83693 0.00013 0.00006 -0.00021 -0.00018 1.83675 A51 1.82672 0.00023 -0.00012 0.00078 0.00064 1.82736 A52 2.18468 0.00360 0.00070 -0.00187 -0.00118 2.18350 A53 2.26075 -0.00387 -0.00069 -0.00034 -0.00105 2.25970 A54 1.89597 -0.00009 0.00032 -0.00312 -0.00280 1.89317 A55 1.88644 -0.00021 0.00011 -0.00158 -0.00147 1.88497 A56 1.97699 0.00014 -0.00063 0.00628 0.00566 1.98264 A57 1.93328 0.00016 -0.00038 0.00203 0.00165 1.93493 A58 1.89236 0.00067 0.00095 0.00307 0.00382 1.89618 A59 2.06721 0.00060 -0.00012 -0.00027 -0.00039 2.06682 A60 1.85398 -0.00030 -0.00027 0.00099 0.00071 1.85469 A61 1.99453 -0.00006 0.00009 0.00098 0.00107 1.99560 A62 1.76742 0.00029 -0.00049 0.00378 0.00329 1.77071 A63 2.01128 0.00034 0.00060 -0.00539 -0.00479 2.00649 A64 1.72833 -0.00052 -0.00070 0.00475 0.00405 1.73238 A65 2.07161 0.00017 0.00052 -0.00358 -0.00306 2.06855 D1 -0.03816 0.00011 0.00018 -0.00257 -0.00239 -0.04056 D2 -3.00159 0.00003 -0.00028 0.00529 0.00498 -2.99661 D3 3.10978 0.00017 0.00049 -0.00290 -0.00241 3.10738 D4 0.14636 0.00009 0.00004 0.00496 0.00497 0.15133 D5 0.02744 0.00006 -0.00009 0.00242 0.00233 0.02977 D6 -3.12088 -0.00000 -0.00042 0.00278 0.00235 -3.11853 D7 0.00150 -0.00014 0.00122 -0.00613 -0.00492 -0.00342 D8 3.12883 0.00007 0.00017 -0.00446 -0.00430 3.12453 D9 0.00024 -0.00002 -0.00155 0.00174 0.00019 0.00043 D10 -2.99478 0.00066 -0.00076 0.01112 0.01037 -2.98441 D11 -3.12804 -0.00021 -0.00057 0.00023 -0.00035 -3.12839 D12 0.16012 0.00046 0.00022 0.00962 0.00983 0.16996 D13 3.12837 -0.00134 0.00166 0.00272 0.00434 3.13271 D14 1.04701 -0.00081 0.00271 0.00033 0.00306 1.05007 D15 -1.01200 -0.00038 0.00265 0.00179 0.00444 -1.00756 D16 -1.07523 -0.00064 0.00215 -0.00244 -0.00032 -1.07554 D17 3.12660 -0.00012 0.00320 -0.00483 -0.00159 3.12501 D18 1.06759 0.00031 0.00315 -0.00337 -0.00022 1.06738 D19 1.02600 -0.00005 0.00275 -0.00172 0.00099 1.02700 D20 -1.05535 0.00048 0.00379 -0.00412 -0.00028 -1.05564 D21 -3.11436 0.00091 0.00374 -0.00265 0.00109 -3.11327 D22 -2.95914 0.00292 0.00466 -0.00974 -0.00507 -2.96422 D23 1.23393 0.00134 0.00344 -0.00215 0.00129 1.23523 D24 -0.84794 0.00101 0.00337 -0.00126 0.00211 -0.84584 D25 0.00688 -0.00014 -0.00059 -0.00385 -0.00444 0.00244 D26 3.13448 -0.00012 -0.00017 -0.00680 -0.00698 3.12751 D27 -3.12469 -0.00028 -0.00095 -0.00443 -0.00537 -3.13007 D28 0.00291 -0.00026 -0.00053 -0.00737 -0.00790 -0.00500 D29 -0.01797 0.00029 0.00063 0.00325 0.00389 -0.01408 D30 3.13464 -0.00044 -0.00010 -0.01485 -0.01494 3.11969 D31 3.11128 0.00046 0.00107 0.00394 0.00502 3.11629 D32 -0.01930 -0.00027 0.00034 -0.01416 -0.01382 -0.03312 D33 -0.00270 0.00025 -0.00040 0.00826 0.00784 0.00514 D34 -3.13295 0.00009 -0.00081 0.00763 0.00681 -3.12614 D35 0.01949 -0.00006 0.00018 0.00325 0.00343 0.02293 D36 2.98383 -0.00001 0.00074 -0.00597 -0.00525 2.97858 D37 -3.10468 -0.00010 -0.00035 0.00694 0.00660 -3.09807 D38 -0.14034 -0.00005 0.00021 -0.00228 -0.00209 -0.14242 D39 -0.00190 0.00017 0.00118 0.00350 0.00468 0.00278 D40 2.98429 0.00035 0.00050 -0.00662 -0.00612 2.97817 D41 3.12436 0.00020 0.00164 0.00024 0.00188 3.12624 D42 -0.17264 0.00038 0.00097 -0.00989 -0.00892 -0.18156 D43 0.00209 -0.00025 -0.00031 -0.00258 -0.00289 -0.00080 D44 3.13325 0.00044 0.00038 0.01458 0.01496 -3.13498 D45 -1.76467 0.00207 0.00146 0.01411 0.01555 -1.74911 D46 2.52094 0.00153 0.00145 0.01660 0.01804 2.53899 D47 0.31802 0.00148 0.00138 0.01982 0.02118 0.33921 D48 0.34214 -0.00003 -0.00059 0.02186 0.02127 0.36341 D49 -1.65543 -0.00057 -0.00060 0.02435 0.02376 -1.63168 D50 2.42483 -0.00061 -0.00067 0.02757 0.02690 2.45173 D51 2.37762 0.00059 -0.00015 0.02288 0.02272 2.40034 D52 0.38004 0.00005 -0.00016 0.02537 0.02521 0.40525 D53 -1.82287 0.00001 -0.00023 0.02859 0.02835 -1.79453 D54 2.29741 -0.00011 -0.00159 -0.02978 -0.03138 2.26603 D55 0.14406 -0.00055 -0.00118 -0.02955 -0.03073 0.11333 D56 -1.91073 -0.00052 -0.00119 -0.03553 -0.03670 -1.94743 D57 -0.65242 0.00054 0.00190 -0.00714 -0.00522 -0.65764 D58 -2.79636 0.00003 0.00123 -0.00312 -0.00189 -2.79824 D59 1.31253 0.00008 0.00150 -0.00165 -0.00015 1.31238 D60 1.39744 0.00048 0.00211 -0.00908 -0.00697 1.39048 D61 -0.74649 -0.00003 0.00144 -0.00506 -0.00363 -0.75012 D62 -2.92079 0.00003 0.00170 -0.00359 -0.00190 -2.92269 D63 -2.74181 0.00055 0.00210 -0.01282 -0.01071 -2.75252 D64 1.39744 0.00005 0.00143 -0.00880 -0.00737 1.39007 D65 -0.77686 0.00010 0.00170 -0.00733 -0.00564 -0.78250 D66 -1.31495 -0.00029 0.00033 -0.01130 -0.01101 -1.32596 D67 3.04066 0.00006 -0.00012 -0.01023 -0.01031 3.03035 D68 0.89480 0.00009 0.00012 -0.01074 -0.01062 0.88418 D69 2.84617 -0.00210 -0.00462 0.00072 -0.00392 2.84225 D70 0.77059 -0.00077 -0.00290 -0.01081 -0.01374 0.75685 D71 -1.31763 -0.00076 -0.00373 -0.00493 -0.00865 -1.32628 D72 -1.32286 -0.00115 -0.00419 0.00060 -0.00360 -1.32645 D73 2.88475 0.00018 -0.00247 -0.01093 -0.01342 2.87133 D74 0.79653 0.00018 -0.00330 -0.00504 -0.00833 0.78819 D75 0.87068 -0.00117 -0.00434 -0.00115 -0.00549 0.86520 D76 -1.20490 0.00016 -0.00262 -0.01268 -0.01531 -1.22021 D77 2.99007 0.00016 -0.00345 -0.00679 -0.01022 2.97984 D78 -2.92473 0.00051 0.00075 0.00126 0.00200 -2.92273 D79 1.36750 -0.00041 -0.00036 0.00323 0.00289 1.37038 D80 -0.78563 -0.00013 0.00016 0.00130 0.00146 -0.78417 D81 1.50970 0.00055 0.00197 -0.00685 -0.00486 1.50484 D82 -1.44767 0.00079 0.00287 0.00491 0.00780 -1.43987 D83 -2.74913 -0.00024 0.00113 0.00357 0.00469 -2.74444 D84 0.57669 0.00000 0.00203 0.01533 0.01735 0.59404 D85 -0.62439 -0.00006 0.00121 0.00043 0.00165 -0.62274 D86 2.70143 0.00019 0.00211 0.01219 0.01430 2.71573 D87 -0.57440 0.00079 0.00252 0.02469 0.02726 -0.54715 D88 -2.72340 0.00154 0.00371 0.01784 0.02155 -2.70185 D89 1.48111 0.00067 0.00347 0.01881 0.02228 1.50339 D90 0.87154 0.00013 -0.00091 0.01968 0.01877 0.89030 D91 3.10905 0.00029 -0.00028 0.01410 0.01382 3.12286 D92 -0.92576 0.00067 0.00007 0.01299 0.01307 -0.91269 D93 1.56928 0.00075 -0.00051 0.03243 0.03193 1.60121 D94 -0.65831 0.00083 -0.00084 0.03426 0.03342 -0.62489 D95 -2.88812 0.00081 -0.00132 0.03834 0.03702 -2.85110 D96 -3.10679 0.00102 0.00011 0.02804 0.02815 -3.07864 D97 1.27975 0.00141 0.00067 0.02486 0.02554 1.30529 D98 -0.90869 0.00128 0.00016 0.03013 0.03028 -0.87840 Item Value Threshold Converged? Maximum Force 0.003866 0.002500 NO RMS Force 0.000780 0.001667 YES Maximum Displacement 0.119831 0.010000 NO RMS Displacement 0.021468 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443129 0.000000 3 C 5.068257 5.786276 0.000000 4 C 2.709998 2.136820 5.952933 0.000000 5 C 2.323651 2.191917 4.583836 1.383268 0.000000 6 C 2.376394 3.576724 6.773888 1.464475 2.467522 7 C 5.288803 4.823447 1.517651 5.477875 4.140274 8 C 6.004264 4.705172 2.567140 5.711264 4.524833 9 C 5.140792 3.388156 3.315213 4.413791 3.394627 10 C 4.530185 2.522882 3.486078 3.632966 2.548375 11 N 1.380356 3.542925 3.982287 2.416134 1.369409 12 N 1.286821 4.500301 6.271527 2.426685 2.737320 13 N 4.075173 1.305223 6.575658 1.383240 2.261353 14 N 3.654604 1.396720 4.429003 2.218346 1.371639 15 O 7.122957 5.053437 3.724143 6.465732 5.383926 16 O 6.132575 3.496528 4.644128 4.894945 4.193766 17 O 5.562129 8.081924 3.857963 7.510823 6.318458 18 O 3.670122 6.740757 3.110764 5.854400 4.735748 19 O 3.470632 4.275351 7.979913 2.386170 3.604048 20 O 6.221968 8.545576 3.190250 8.108857 6.840462 21 O 4.260446 3.649488 2.426303 4.204894 2.886141 22 O 4.898594 6.280489 1.440178 6.183953 4.827564 23 P 5.056055 7.427156 2.622629 6.928426 5.664827 24 H 1.088167 5.453072 5.027099 3.796533 3.280902 25 H 5.506743 1.081754 6.257665 3.193698 3.219644 26 H 6.088261 6.708257 1.095814 6.982380 5.625484 27 H 4.443590 5.542179 1.096265 5.460834 4.155543 28 H 6.105666 5.459851 2.141703 6.263634 4.945901 29 H 6.461795 5.561406 2.634184 6.403457 5.225545 30 H 4.503322 3.652849 3.140258 4.146987 3.123071 31 H 5.458383 2.669543 4.211981 4.244599 3.355062 32 H 2.097285 4.069603 3.081122 3.331445 2.089234 33 H 7.797076 5.989679 3.835516 7.340630 6.197859 34 H 5.845663 3.091760 5.189747 4.377579 3.908761 35 H 5.073202 7.553751 4.040707 6.940922 5.808384 36 H 4.059353 7.492410 3.896381 6.440338 5.425882 6 7 8 9 10 6 C 0.000000 7 C 6.557010 0.000000 8 C 6.911323 1.553116 0.000000 9 C 5.658178 2.388463 1.534177 0.000000 10 C 4.963659 2.330689 2.359771 1.541003 0.000000 11 N 2.860203 3.985267 4.681715 3.853975 3.177633 12 N 1.433101 6.360135 6.930230 5.872382 5.237281 13 N 2.583938 5.814804 5.796064 4.411163 3.627611 14 N 3.607407 3.564887 3.696926 2.522364 1.446058 15 O 7.790789 2.458017 1.415489 2.381075 2.895611 16 O 6.197687 3.657203 2.446368 1.402090 2.481660 17 O 7.784870 4.842881 6.290864 6.804694 6.328068 18 O 5.993597 4.276062 5.388564 5.467213 5.278730 19 O 1.216977 7.729511 8.004083 6.678592 6.012762 20 O 8.465938 4.646536 5.679143 6.385222 6.515867 21 O 5.316310 1.447993 2.409505 2.334996 1.421174 22 O 6.843392 2.394178 3.804300 4.430781 4.158822 23 P 7.291860 3.909253 5.176286 5.696263 5.529923 24 H 3.368947 5.531638 6.393785 5.732186 5.206166 25 H 4.604893 5.106351 4.780552 3.552399 2.795720 26 H 7.811847 2.152707 2.825779 3.895392 4.323257 27 H 6.167693 2.168468 2.822792 3.143870 3.514095 28 H 7.372353 1.096457 2.185031 3.252722 2.991057 29 H 7.505581 2.218461 1.098611 2.195087 3.334377 30 H 5.200803 2.717165 2.152301 1.101105 2.151419 31 H 5.653677 2.824751 2.704073 2.163518 1.096744 32 H 3.864134 3.239763 4.166616 3.658531 3.021965 33 H 8.633663 2.749730 1.952752 3.230652 3.738395 34 H 5.626537 4.317560 3.266957 1.936188 2.795846 35 H 7.199352 4.788617 6.292292 6.661926 5.983272 36 H 6.405396 5.155471 6.173197 6.223299 6.143124 11 12 13 14 15 11 N 0.000000 12 N 2.380605 0.000000 13 N 3.567605 3.771066 0.000000 14 N 2.484089 4.093702 2.255560 0.000000 15 O 5.757094 7.976250 6.286459 4.297469 0.000000 16 O 4.927187 6.662836 4.537025 3.172844 2.685559 17 O 5.193225 6.781499 8.509241 6.740023 7.231072 18 O 3.449511 4.913975 6.988224 5.427067 6.650630 19 O 4.075826 2.306553 3.065494 4.604402 8.826607 20 O 5.736364 7.484209 9.066986 7.157489 6.784670 21 O 2.908011 5.229778 4.565570 2.337720 3.177167 22 O 3.992324 6.162913 6.955193 4.890445 4.793582 23 P 4.540900 6.335187 7.907047 6.041130 6.282145 24 H 2.071924 2.059485 5.155955 4.534940 7.591485 25 H 4.534942 5.578611 2.131753 2.158323 4.830164 26 H 5.042202 7.294867 7.553637 5.391256 3.841751 27 H 3.464246 5.615357 6.186920 4.210258 4.177108 28 H 4.816199 7.185995 6.520003 4.275890 2.510596 29 H 5.228754 7.422437 6.571502 4.554121 2.083962 30 H 3.342327 5.258546 4.414837 2.693229 3.316296 31 H 4.132721 6.079878 3.929044 2.063313 2.666214 32 H 1.011345 3.276636 4.347088 2.796324 5.288260 33 H 6.440133 8.727399 7.219606 5.171467 0.969557 34 H 4.766918 6.212126 3.951024 3.026041 3.636156 35 H 4.730638 6.240965 7.931063 6.265388 7.184396 36 H 4.100369 5.210041 7.640321 6.220832 7.478852 16 17 18 19 20 16 O 0.000000 17 O 8.205070 0.000000 18 O 6.811916 2.588394 0.000000 19 O 7.059133 8.924526 7.127939 0.000000 20 O 7.694251 2.584283 2.617951 9.633920 0.000000 21 O 3.608608 4.947306 4.199791 6.474313 5.306066 22 O 5.814063 2.488377 2.470822 8.057933 2.649993 23 P 7.077994 1.603303 1.631995 8.471093 1.471016 24 H 6.836921 4.922479 2.985891 4.363167 5.600961 25 H 3.328380 8.780523 7.581425 5.196370 9.194317 26 H 5.085691 4.233064 3.749631 9.010102 3.012754 27 H 4.448327 4.210831 2.723485 7.351922 3.309523 28 H 4.365815 4.870692 4.875451 8.538407 4.900507 29 H 2.901830 6.483766 5.457603 8.596263 5.421742 30 H 2.080974 6.517827 4.829393 6.240717 5.921176 31 H 2.650947 6.990021 6.226210 6.616165 7.301890 32 H 4.911970 4.298541 2.705215 5.079155 4.826456 33 H 3.579753 7.236204 6.903436 9.700987 6.670883 34 H 0.970532 8.594384 6.990300 6.389850 8.133222 35 H 8.054275 0.971387 2.736947 8.315839 3.424353 36 H 7.525128 3.028228 0.971942 7.474189 2.719067 21 22 23 24 25 21 O 0.000000 22 O 2.810089 0.000000 23 P 4.240921 1.611068 0.000000 24 H 4.681320 4.665454 4.486437 0.000000 25 H 4.076777 6.845877 8.120350 6.497894 0.000000 26 H 3.375041 2.075083 2.948298 5.981179 7.093100 27 H 2.701680 2.086087 2.791390 4.397988 6.125302 28 H 2.066853 2.611038 4.194238 6.308561 5.620397 29 H 3.291987 4.036161 5.196864 6.745536 5.675547 30 H 2.635398 4.264257 5.285143 5.027140 4.071445 31 H 2.092507 4.834392 6.317508 6.169925 2.536885 32 H 2.331068 2.982486 3.599591 2.357037 4.949620 33 H 3.750596 4.861059 6.316070 8.170524 5.771748 34 H 4.030783 6.300107 7.464499 6.632052 3.002491 35 H 4.624217 2.629066 2.181985 4.504631 8.269025 36 H 5.129293 3.335588 2.176669 3.211581 8.370917 26 27 28 29 30 26 H 0.000000 27 H 1.782673 0.000000 28 H 2.480305 3.063885 0.000000 29 H 2.537907 2.745278 2.839268 0.000000 30 H 3.767817 2.613849 3.757455 2.423129 0.000000 31 H 4.940956 4.429752 3.142814 3.773274 3.053049 32 H 4.153246 2.682924 4.027326 4.681270 3.199307 33 H 3.705239 4.446507 2.515991 2.281506 4.052548 34 H 5.726694 4.828430 5.116051 3.675562 2.241590 35 H 4.615547 4.384092 4.813580 6.638635 6.427573 36 H 4.391429 3.399375 5.776391 6.128066 5.484992 31 32 33 34 35 31 H 0.000000 32 H 3.990053 0.000000 33 H 3.514779 5.862179 0.000000 34 H 3.078260 4.945009 4.542695 0.000000 35 H 6.605747 3.899264 7.280946 8.396406 0.000000 36 H 7.124746 3.496777 7.713594 7.651756 3.309067 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258848 -2.648485 -0.335316 2 6 0 3.365780 1.122940 0.703234 3 6 0 -2.319057 0.941112 -0.360044 4 6 0 3.305842 -0.939969 0.149328 5 6 0 1.992052 -0.510588 0.204277 6 6 0 3.609633 -2.331213 -0.192488 7 6 0 -1.389789 1.869933 0.399572 8 6 0 -0.784527 2.995447 -0.483065 9 6 0 0.612548 2.432558 -0.774675 10 6 0 0.931818 1.775726 0.582281 11 7 0 0.931020 -1.338820 -0.047762 12 7 0 2.446587 -3.135195 -0.426402 13 7 0 4.151463 0.108579 0.463693 14 7 0 2.011148 0.813596 0.561439 15 8 0 -0.617712 4.198361 0.244107 16 8 0 1.521568 3.419877 -1.180558 17 8 0 -4.025290 -2.089976 1.308834 18 8 0 -2.361998 -2.153532 -0.673387 19 8 0 4.725566 -2.806870 -0.289841 20 8 0 -4.726092 -1.065503 -0.957849 21 8 0 -0.276194 1.116582 0.937209 22 8 0 -2.801095 -0.057474 0.558965 23 15 0 -3.609813 -1.318471 -0.033827 24 1 0 0.394068 -3.288754 -0.497546 25 1 0 3.675491 2.116951 0.996854 26 1 0 -3.171197 1.506872 -0.753215 27 1 0 -1.798406 0.459278 -1.195839 28 1 0 -1.936237 2.309467 1.242438 29 1 0 -1.360068 3.161326 -1.404033 30 1 0 0.514968 1.631116 -1.523408 31 1 0 1.196171 2.557252 1.304903 32 1 0 -0.023548 -1.055147 0.128728 33 1 0 -1.485817 4.617498 0.347829 34 1 0 2.308478 2.975706 -1.534701 35 1 0 -3.277569 -2.265954 1.903426 36 1 0 -2.679581 -2.822145 -1.303284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2998923 0.1780596 0.1195330 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2270.0042501876 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06608440 A.U. after 12 cycles Convg = 0.3051D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003624709 RMS 0.000787911 Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.44D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00329 0.00458 0.00751 0.01303 0.01340 Eigenvalues --- 0.01373 0.01677 0.02090 0.02279 0.02352 Eigenvalues --- 0.02371 0.02401 0.02617 0.02665 0.02703 Eigenvalues --- 0.02867 0.02937 0.03045 0.03308 0.03781 Eigenvalues --- 0.04135 0.04413 0.05232 0.05285 0.05420 Eigenvalues --- 0.05523 0.05574 0.05656 0.05746 0.05995 Eigenvalues --- 0.06227 0.07187 0.07833 0.08236 0.08890 Eigenvalues --- 0.10402 0.11645 0.12959 0.14102 0.14349 Eigenvalues --- 0.14422 0.15412 0.15744 0.15996 0.16009 Eigenvalues --- 0.16013 0.16020 0.16175 0.16580 0.17304 Eigenvalues --- 0.18874 0.20263 0.20720 0.21373 0.22038 Eigenvalues --- 0.22720 0.23018 0.23832 0.24294 0.24739 Eigenvalues --- 0.24991 0.25036 0.25271 0.25616 0.27371 Eigenvalues --- 0.27504 0.28589 0.34021 0.34115 0.34155 Eigenvalues --- 0.34203 0.34231 0.34280 0.37249 0.38748 Eigenvalues --- 0.39369 0.39993 0.41514 0.42078 0.44299 Eigenvalues --- 0.45833 0.46398 0.50218 0.50914 0.51150 Eigenvalues --- 0.51556 0.52949 0.54844 0.55742 0.57313 Eigenvalues --- 0.58869 0.60728 0.62827 0.65353 0.69937 Eigenvalues --- 0.77246 0.82903 0.92785 0.95696 0.98281 Eigenvalues --- 0.99770 1.063681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.592 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.11018 -0.09916 -0.04182 -0.01411 0.04491 Cosine: 0.873 > 0.670 Length: 0.641 GDIIS step was calculated using 5 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01767181 RMS(Int)= 0.00010372 Iteration 2 RMS(Cart)= 0.00014657 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60849 0.00012 -0.00008 -0.00019 -0.00028 2.60822 R2 2.43174 -0.00003 0.00007 0.00011 0.00018 2.43192 R3 2.05634 0.00105 -0.00002 -0.00065 -0.00067 2.05567 R4 2.46651 -0.00017 0.00025 -0.00034 -0.00009 2.46642 R5 2.63942 0.00016 -0.00015 -0.00050 -0.00065 2.63877 R6 2.04422 0.00041 -0.00007 -0.00023 -0.00031 2.04391 R7 2.86794 -0.00030 -0.00029 0.00298 0.00269 2.87064 R8 2.72154 0.00040 0.00020 0.00014 0.00033 2.72188 R9 2.07079 -0.00008 -0.00000 -0.00031 -0.00032 2.07047 R10 2.07164 0.00014 -0.00006 0.00024 0.00018 2.07182 R11 2.61400 -0.00063 -0.00005 0.00055 0.00050 2.61449 R12 2.76746 0.00107 -0.00009 -0.00008 -0.00017 2.76729 R13 2.61395 0.00092 0.00010 -0.00037 -0.00027 2.61367 R14 2.58781 0.00079 0.00010 -0.00008 0.00001 2.58782 R15 2.59202 0.00060 -0.00028 0.00099 0.00072 2.59274 R16 2.70817 0.00056 0.00024 -0.00134 -0.00109 2.70708 R17 2.29975 -0.00017 0.00002 0.00025 0.00027 2.30002 R18 2.93496 0.00078 -0.00023 -0.00071 -0.00095 2.93402 R19 2.73631 -0.00112 -0.00047 -0.00004 -0.00051 2.73580 R20 2.07200 0.00001 -0.00002 -0.00007 -0.00009 2.07191 R21 2.89918 0.00061 0.00003 -0.00006 -0.00002 2.89915 R22 2.67489 -0.00014 0.00021 0.00090 0.00111 2.67600 R23 2.07607 -0.00004 -0.00009 -0.00027 -0.00036 2.07571 R24 2.91207 -0.00010 -0.00012 -0.00031 -0.00043 2.91165 R25 2.64957 -0.00064 0.00006 -0.00048 -0.00042 2.64915 R26 2.08079 0.00026 -0.00003 0.00037 0.00033 2.08112 R27 2.73265 -0.00058 -0.00024 0.00046 0.00021 2.73287 R28 2.68563 -0.00115 -0.00045 0.00061 0.00016 2.68579 R29 2.07255 0.00026 -0.00007 0.00042 0.00035 2.07289 R30 1.91116 0.00061 0.00003 -0.00043 -0.00040 1.91076 R31 1.83220 -0.00006 -0.00001 0.00002 0.00001 1.83221 R32 1.83404 -0.00007 -0.00002 -0.00003 -0.00005 1.83399 R33 3.02980 -0.00048 0.00005 -0.00240 -0.00234 3.02746 R34 1.83566 0.00063 -0.00003 -0.00054 -0.00057 1.83509 R35 3.08402 0.00103 0.00068 -0.00028 0.00041 3.08443 R36 1.83670 0.00079 -0.00007 -0.00052 -0.00059 1.83611 R37 2.77982 0.00028 -0.00005 -0.00010 -0.00015 2.77967 R38 3.04448 -0.00037 0.00002 -0.00162 -0.00160 3.04288 A1 2.20534 -0.00005 -0.00014 0.00046 0.00032 2.20567 A2 1.98294 -0.00027 -0.00014 -0.00032 -0.00046 1.98248 A3 2.09488 0.00033 0.00028 -0.00015 0.00013 2.09501 A4 1.97475 -0.00037 -0.00027 0.00048 0.00021 1.97497 A5 2.20383 0.00030 0.00003 -0.00062 -0.00058 2.20325 A6 2.10452 0.00007 0.00024 0.00015 0.00039 2.10492 A7 1.88589 -0.00222 -0.00166 0.00078 -0.00086 1.88503 A8 1.91745 0.00230 0.00148 0.00133 0.00280 1.92026 A9 1.93884 -0.00099 -0.00043 0.00066 0.00025 1.93909 A10 1.90356 0.00079 0.00094 -0.00136 -0.00042 1.90314 A11 1.91847 0.00049 -0.00040 -0.00065 -0.00102 1.91745 A12 1.89938 -0.00033 0.00005 -0.00079 -0.00076 1.89861 A13 2.09576 -0.00029 -0.00024 0.00040 0.00017 2.09593 A14 1.91378 -0.00024 -0.00018 -0.00011 -0.00029 1.91349 A15 2.27360 0.00053 0.00041 -0.00030 0.00012 2.27372 A16 2.14223 0.00038 0.00023 -0.00110 -0.00088 2.14136 A17 1.87213 0.00009 0.00010 -0.00018 -0.00009 1.87204 A18 2.26868 -0.00046 -0.00033 0.00130 0.00097 2.26965 A19 1.98526 -0.00007 0.00012 0.00033 0.00040 1.98566 A20 2.18976 0.00003 0.00002 -0.00022 -0.00027 2.18950 A21 2.10813 0.00004 -0.00015 0.00005 -0.00017 2.10796 A22 1.97979 0.00163 0.00050 0.00046 0.00099 1.98078 A23 1.91594 -0.00297 -0.00171 0.00096 -0.00075 1.91519 A24 1.90174 0.00088 0.00009 -0.00057 -0.00048 1.90126 A25 1.86328 0.00052 0.00003 -0.00132 -0.00131 1.86197 A26 1.91833 -0.00070 0.00086 0.00050 0.00138 1.91971 A27 1.88223 0.00057 0.00018 -0.00005 0.00012 1.88234 A28 1.76911 -0.00097 -0.00069 0.00072 0.00001 1.76912 A29 1.94962 0.00007 0.00002 -0.00037 -0.00034 1.94928 A30 1.96240 0.00037 0.00048 -0.00039 0.00010 1.96249 A31 1.87772 0.00101 0.00019 -0.00009 0.00010 1.87782 A32 1.95317 -0.00042 0.00008 0.00009 0.00017 1.95334 A33 1.94344 -0.00010 -0.00013 0.00010 -0.00004 1.94341 A34 1.74942 0.00034 0.00018 0.00020 0.00036 1.74979 A35 1.96823 0.00038 0.00075 -0.00095 -0.00020 1.96804 A36 1.89188 -0.00077 -0.00091 0.00044 -0.00047 1.89141 A37 2.00505 0.00017 -0.00019 -0.00072 -0.00090 2.00415 A38 1.88272 -0.00040 0.00009 0.00135 0.00145 1.88417 A39 1.95320 0.00021 0.00002 -0.00016 -0.00014 1.95306 A40 2.01036 -0.00004 0.00001 -0.00054 -0.00051 2.00985 A41 1.81471 0.00017 0.00036 0.00053 0.00087 1.81558 A42 1.90328 -0.00008 -0.00041 -0.00103 -0.00144 1.90184 A43 1.90652 -0.00161 -0.00103 0.00233 0.00131 1.90783 A44 1.87938 0.00116 0.00110 -0.00124 -0.00015 1.87923 A45 1.95070 0.00036 -0.00010 0.00003 -0.00007 1.95063 A46 2.01326 -0.00009 0.00000 0.00024 0.00022 2.01347 A47 2.12544 0.00038 -0.00076 -0.00084 -0.00160 2.12384 A48 2.12887 -0.00029 0.00054 -0.00069 -0.00017 2.12870 A49 2.12390 0.00013 0.00001 -0.00054 -0.00052 2.12338 A50 1.83675 0.00035 0.00012 0.00017 0.00029 1.83704 A51 1.82736 0.00018 0.00022 -0.00033 -0.00012 1.82723 A52 2.18350 0.00342 0.00162 -0.00047 0.00115 2.18464 A53 2.25970 -0.00362 -0.00204 0.00023 -0.00181 2.25789 A54 1.89317 0.00032 -0.00011 0.00074 0.00063 1.89379 A55 1.88497 -0.00006 -0.00005 -0.00086 -0.00090 1.88406 A56 1.98264 -0.00011 0.00006 0.00142 0.00147 1.98412 A57 1.93493 -0.00024 -0.00020 -0.00126 -0.00145 1.93347 A58 1.89618 0.00033 0.00070 0.00204 0.00268 1.89887 A59 2.06682 0.00056 -0.00030 -0.00029 -0.00059 2.06622 A60 1.85469 -0.00028 -0.00017 -0.00005 -0.00022 1.85447 A61 1.99560 -0.00000 0.00032 0.00056 0.00088 1.99648 A62 1.77071 -0.00018 0.00008 0.00014 0.00023 1.77094 A63 2.00649 0.00067 -0.00003 -0.00158 -0.00162 2.00487 A64 1.73238 -0.00092 -0.00047 0.00162 0.00116 1.73354 A65 2.06855 0.00049 0.00016 -0.00041 -0.00026 2.06829 D1 -0.04056 0.00002 -0.00022 -0.00497 -0.00519 -0.04575 D2 -2.99661 0.00006 0.00102 0.00272 0.00372 -2.99288 D3 3.10738 0.00009 -0.00030 -0.00325 -0.00354 3.10384 D4 0.15133 0.00013 0.00095 0.00444 0.00538 0.15670 D5 0.02977 -0.00012 0.00044 -0.00380 -0.00336 0.02641 D6 -3.11853 -0.00020 0.00052 -0.00562 -0.00511 -3.12364 D7 -0.00342 0.00017 -0.00139 0.00095 -0.00044 -0.00386 D8 3.12453 0.00028 -0.00047 0.00217 0.00169 3.12622 D9 0.00043 -0.00006 0.00088 0.00251 0.00339 0.00382 D10 -2.98441 0.00053 0.00237 0.00594 0.00833 -2.97608 D11 -3.12839 -0.00017 0.00004 0.00138 0.00141 -3.12698 D12 0.16996 0.00042 0.00153 0.00481 0.00635 0.17630 D13 3.13271 -0.00144 -0.00650 -0.00403 -0.01053 3.12217 D14 1.05007 -0.00109 -0.00567 -0.00333 -0.00899 1.04108 D15 -1.00756 -0.00057 -0.00491 -0.00349 -0.00842 -1.01598 D16 -1.07554 -0.00049 -0.00550 -0.00444 -0.00995 -1.08549 D17 3.12501 -0.00014 -0.00468 -0.00374 -0.00841 3.11660 D18 1.06738 0.00038 -0.00392 -0.00390 -0.00784 1.05954 D19 1.02700 -0.00002 -0.00477 -0.00413 -0.00889 1.01811 D20 -1.05564 0.00033 -0.00394 -0.00343 -0.00734 -1.06298 D21 -3.11327 0.00085 -0.00318 -0.00359 -0.00677 -3.12004 D22 -2.96422 0.00301 0.00429 -0.00713 -0.00283 -2.96705 D23 1.23523 0.00109 0.00294 -0.00841 -0.00546 1.22976 D24 -0.84584 0.00071 0.00257 -0.00623 -0.00367 -0.84950 D25 0.00244 0.00009 -0.00035 0.00421 0.00386 0.00630 D26 3.12751 0.00019 -0.00066 0.00493 0.00427 3.13178 D27 -3.13007 0.00008 -0.00054 0.00502 0.00448 -3.12559 D28 -0.00500 0.00018 -0.00085 0.00574 0.00489 -0.00011 D29 -0.01408 -0.00017 0.00050 -0.01198 -0.01148 -0.02556 D30 3.11969 0.00028 -0.00208 0.01102 0.00894 3.12864 D31 3.11629 -0.00017 0.00074 -0.01298 -0.01225 3.10405 D32 -0.03312 0.00029 -0.00184 0.01002 0.00818 -0.02494 D33 0.00514 -0.00021 0.00137 -0.00411 -0.00275 0.00239 D34 -3.12614 -0.00022 0.00115 -0.00319 -0.00205 -3.12819 D35 0.02293 -0.00001 0.00018 0.00447 0.00464 0.02757 D36 2.97858 0.00003 -0.00120 -0.00326 -0.00447 2.97411 D37 -3.09807 -0.00014 0.00056 0.00359 0.00415 -3.09392 D38 -0.14242 -0.00010 -0.00082 -0.00413 -0.00496 -0.14738 D39 0.00278 -0.00007 0.00003 -0.00488 -0.00485 -0.00207 D40 2.97817 0.00020 -0.00110 -0.00861 -0.00970 2.96847 D41 3.12624 0.00005 -0.00031 -0.00412 -0.00443 3.12181 D42 -0.18156 0.00032 -0.00143 -0.00785 -0.00927 -0.19083 D43 -0.00080 0.00019 -0.00054 0.01192 0.01137 0.01058 D44 -3.13498 -0.00025 0.00189 -0.00988 -0.00799 3.14022 D45 -1.74911 0.00241 0.00569 0.00487 0.01056 -1.73856 D46 2.53899 0.00173 0.00582 0.00474 0.01057 2.54956 D47 0.33921 0.00152 0.00560 0.00522 0.01081 0.35002 D48 0.36341 0.00005 0.00388 0.00545 0.00933 0.37274 D49 -1.63168 -0.00063 0.00401 0.00532 0.00934 -1.62233 D50 2.45173 -0.00085 0.00379 0.00580 0.00959 2.46132 D51 2.40034 0.00064 0.00454 0.00492 0.00945 2.40979 D52 0.40525 -0.00003 0.00468 0.00479 0.00946 0.41472 D53 -1.79453 -0.00025 0.00446 0.00526 0.00971 -1.78482 D54 2.26603 0.00008 -0.00534 -0.00760 -0.01296 2.25308 D55 0.11333 -0.00046 -0.00499 -0.00791 -0.01290 0.10044 D56 -1.94743 -0.00021 -0.00610 -0.00777 -0.01388 -1.96131 D57 -0.65764 0.00043 -0.00151 -0.00151 -0.00301 -0.66065 D58 -2.79824 -0.00016 -0.00176 -0.00031 -0.00207 -2.80031 D59 1.31238 -0.00012 -0.00163 0.00022 -0.00141 1.31097 D60 1.39048 0.00045 -0.00173 -0.00162 -0.00335 1.38713 D61 -0.75012 -0.00014 -0.00198 -0.00043 -0.00241 -0.75253 D62 -2.92269 -0.00010 -0.00185 0.00011 -0.00175 -2.92444 D63 -2.75252 0.00075 -0.00172 -0.00151 -0.00322 -2.75573 D64 1.39007 0.00016 -0.00196 -0.00031 -0.00227 1.38779 D65 -0.78250 0.00020 -0.00184 0.00023 -0.00161 -0.78411 D66 -1.32596 -0.00035 -0.00191 -0.00389 -0.00581 -1.33176 D67 3.03035 0.00022 -0.00121 -0.00451 -0.00571 3.02464 D68 0.88418 0.00012 -0.00135 -0.00462 -0.00597 0.87821 D69 2.84225 -0.00220 -0.00233 -0.00102 -0.00335 2.83891 D70 0.75685 -0.00031 -0.00133 -0.00396 -0.00528 0.75157 D71 -1.32628 -0.00078 -0.00120 -0.00378 -0.00498 -1.33127 D72 -1.32645 -0.00144 -0.00139 -0.00240 -0.00379 -1.33024 D73 2.87133 0.00045 -0.00039 -0.00533 -0.00573 2.86560 D74 0.78819 -0.00002 -0.00027 -0.00516 -0.00543 0.78277 D75 0.86520 -0.00137 -0.00143 -0.00204 -0.00347 0.86172 D76 -1.22021 0.00053 -0.00043 -0.00498 -0.00541 -1.22562 D77 2.97984 0.00006 -0.00031 -0.00481 -0.00511 2.97473 D78 -2.92273 0.00046 0.00100 0.00104 0.00203 -2.92071 D79 1.37038 -0.00035 0.00037 0.00192 0.00230 1.37268 D80 -0.78417 -0.00011 0.00037 0.00079 0.00116 -0.78301 D81 1.50484 0.00060 -0.00063 -0.00330 -0.00392 1.50093 D82 -1.43987 0.00074 0.00092 0.00109 0.00202 -1.43785 D83 -2.74444 -0.00034 -0.00086 -0.00133 -0.00221 -2.74664 D84 0.59404 -0.00020 0.00069 0.00305 0.00373 0.59776 D85 -0.62274 -0.00015 -0.00093 -0.00068 -0.00161 -0.62434 D86 2.71573 -0.00001 0.00062 0.00371 0.00433 2.72006 D87 -0.54715 0.00053 0.00398 0.00713 0.01111 -0.53603 D88 -2.70185 0.00133 0.00427 0.00623 0.01051 -2.69134 D89 1.50339 0.00071 0.00365 0.00623 0.00988 1.51327 D90 0.89030 -0.00031 0.00160 0.01186 0.01346 0.90376 D91 3.12286 0.00034 0.00165 0.01014 0.01179 3.13465 D92 -0.91269 0.00082 0.00211 0.01008 0.01219 -0.90051 D93 1.60121 0.00093 0.00410 0.02430 0.02841 1.62962 D94 -0.62489 0.00068 0.00384 0.02476 0.02860 -0.59629 D95 -2.85110 0.00035 0.00401 0.02500 0.02900 -2.82210 D96 -3.07864 0.00070 0.00358 0.01868 0.02225 -3.05638 D97 1.30529 0.00128 0.00384 0.01827 0.02211 1.32740 D98 -0.87840 0.00086 0.00416 0.01927 0.02342 -0.85498 Item Value Threshold Converged? Maximum Force 0.003625 0.002500 NO RMS Force 0.000788 0.001667 YES Maximum Displacement 0.085761 0.010000 NO RMS Displacement 0.017695 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442675 0.000000 3 C 5.044830 5.776716 0.000000 4 C 2.709365 2.136902 5.932951 0.000000 5 C 2.323692 2.191839 4.565773 1.383531 0.000000 6 C 2.375622 3.576729 6.748972 1.464385 2.467788 7 C 5.280372 4.824811 1.519075 5.473275 4.135134 8 C 6.000618 4.705237 2.568737 5.705748 4.521032 9 C 5.141094 3.386354 3.310065 4.407802 3.392213 10 C 4.530101 2.523428 3.482876 3.632467 2.547732 11 N 1.380209 3.542969 3.961528 2.415794 1.369417 12 N 1.286915 4.500165 6.246884 2.426442 2.737945 13 N 4.074281 1.305173 6.560259 1.383096 2.261218 14 N 3.655167 1.396375 4.419381 2.218791 1.372018 15 O 7.118890 5.055526 3.728888 6.463011 5.380800 16 O 6.135943 3.495510 4.639632 4.890653 4.193646 17 O 5.528138 8.074293 3.855631 7.493035 6.301088 18 O 3.609356 6.710618 3.125210 5.805755 4.696073 19 O 3.470100 4.275135 7.955290 2.386049 3.604400 20 O 6.157987 8.511304 3.179391 8.055442 6.793788 21 O 4.261575 3.650951 2.426626 4.207278 2.887273 22 O 4.857004 6.263071 1.440355 6.153919 4.797954 23 P 5.003452 7.403079 2.621577 6.888743 5.629207 24 H 1.087811 5.452072 5.003755 3.795510 3.280337 25 H 5.506241 1.081592 6.253542 3.193487 3.219584 26 H 6.062884 6.704214 1.095646 6.964389 5.609910 27 H 4.424192 5.526017 1.096360 5.435455 4.135362 28 H 6.096944 5.470267 2.142564 6.266373 4.945510 29 H 6.459803 5.560110 2.637725 6.396134 5.221983 30 H 4.504988 3.648607 3.130677 4.137304 3.119974 31 H 5.458844 2.670926 4.215675 4.246502 3.355593 32 H 2.096065 4.069628 3.067231 3.330801 2.088969 33 H 7.793822 5.993284 3.846058 7.339253 6.196166 34 H 5.851170 3.089623 5.181990 4.372794 3.909735 35 H 5.058095 7.554235 4.040092 6.938313 5.803615 36 H 3.996718 7.452358 3.895481 6.382955 5.379597 6 7 8 9 10 6 C 0.000000 7 C 6.549905 0.000000 8 C 6.903019 1.552615 0.000000 9 C 5.649966 2.388075 1.534164 0.000000 10 C 4.962748 2.332778 2.359945 1.540778 0.000000 11 N 2.859604 3.977800 4.678824 3.854944 3.177782 12 N 1.432524 6.352316 6.924996 5.869774 5.237249 13 N 2.583795 5.813294 5.792820 4.406068 3.627415 14 N 3.607871 3.564683 3.696424 2.521858 1.446170 15 O 7.785985 2.457784 1.416076 2.381617 2.893960 16 O 6.191081 3.656850 2.446017 1.401867 2.480571 17 O 7.761561 4.843411 6.290620 6.800410 6.327036 18 O 5.933408 4.286853 5.401056 5.466586 5.271103 19 O 1.217119 7.723043 7.996575 6.671108 6.012031 20 O 8.400997 4.639537 5.670220 6.362412 6.497226 21 O 5.319096 1.447723 2.407710 2.335672 1.421257 22 O 6.807827 2.394743 3.804869 4.421964 4.150153 23 P 7.243481 3.909304 5.176051 5.685242 5.519387 24 H 3.367987 5.521914 6.390891 5.734366 5.205733 25 H 4.604542 5.111469 4.784048 3.552938 2.797446 26 H 7.786468 2.155868 2.834668 3.897080 4.325346 27 H 6.137694 2.169977 2.821162 3.133970 3.507695 28 H 7.372052 1.096409 2.185565 3.255996 2.998986 29 H 7.494594 2.217941 1.098419 2.195054 3.334922 30 H 5.188001 2.715791 2.152070 1.101282 2.152437 31 H 5.655851 2.831972 2.706096 2.162391 1.096928 32 H 3.863090 3.234865 4.169486 3.666477 3.023991 33 H 8.629986 2.752694 1.953692 3.231088 3.739200 34 H 5.619366 4.316635 3.266079 1.935367 2.795073 35 H 7.195786 4.788517 6.292644 6.662821 5.985809 36 H 6.336119 5.154445 6.169846 6.206381 6.125327 11 12 13 14 15 11 N 0.000000 12 N 2.380751 0.000000 13 N 3.567180 3.770492 0.000000 14 N 2.485001 4.094557 2.255386 0.000000 15 O 5.753299 7.972338 6.286480 4.296794 0.000000 16 O 4.930641 6.663137 4.532930 3.173203 2.686661 17 O 5.167668 6.749881 8.496465 6.732202 7.233080 18 O 3.404408 4.850155 6.946219 5.402705 6.662559 19 O 4.075473 2.306047 3.065160 4.604719 8.822901 20 O 5.683871 7.416281 9.021207 7.125737 6.784740 21 O 2.909062 5.231976 4.567503 2.338970 3.170189 22 O 3.955020 6.122956 6.931230 4.872203 4.798122 23 P 4.497954 6.282022 7.873968 6.018762 6.286142 24 H 2.071207 2.059344 5.154593 4.534949 7.586808 25 H 4.535177 5.578197 2.131256 2.158113 4.836071 26 H 5.021794 7.268287 7.542231 5.386251 3.856060 27 H 3.446998 5.590825 6.164327 4.197028 4.177430 28 H 4.809127 7.180654 6.527810 4.282059 2.513433 29 H 5.227789 7.417014 6.566030 4.553770 2.084300 30 H 3.345381 5.254673 4.405835 2.692631 3.316970 31 H 4.133267 6.081304 3.930886 2.063438 2.665744 32 H 1.011131 3.275757 4.346367 2.797529 5.287028 33 H 6.437463 8.724293 7.221015 5.172622 0.969562 34 H 4.772379 6.213767 3.945402 3.026804 3.637178 35 H 4.719766 6.229911 7.930359 6.265223 7.182701 36 H 4.053123 5.140173 7.588182 6.187979 7.477259 16 17 18 19 20 16 O 0.000000 17 O 8.200745 0.000000 18 O 6.810010 2.587368 0.000000 19 O 7.053324 8.900005 7.065797 0.000000 20 O 7.671218 2.583887 2.616728 9.566808 0.000000 21 O 3.607770 4.949922 4.202761 6.476937 5.295850 22 O 5.806166 2.486997 2.471566 8.022306 2.648987 23 P 7.066979 1.602063 1.632212 8.421460 1.470936 24 H 6.842377 4.879543 2.920806 4.362476 5.533615 25 H 3.328864 8.777903 7.557912 5.195564 9.168420 26 H 5.089319 4.220717 3.764461 8.985091 2.999735 27 H 4.437557 4.214066 2.744692 7.321839 3.292055 28 H 4.370131 4.870170 4.884867 8.539205 4.898863 29 H 2.900499 6.484243 5.479183 8.585860 5.414396 30 H 2.080823 6.510004 4.826977 6.228605 5.888553 31 H 2.646415 6.996884 6.223157 6.618186 7.294256 32 H 4.921330 4.272940 2.675369 5.078058 4.785107 33 H 3.578918 7.244345 6.924312 9.698236 6.682049 34 H 0.970503 8.587176 6.981528 6.383375 8.102365 35 H 8.054968 0.971086 2.742142 8.311407 3.424289 36 H 7.505641 3.039281 0.971629 7.402010 2.708675 21 22 23 24 25 21 O 0.000000 22 O 2.804375 0.000000 23 P 4.237144 1.610224 0.000000 24 H 4.681245 4.620457 4.428679 0.000000 25 H 4.078541 6.835111 8.103209 6.496877 0.000000 26 H 3.376412 2.074807 2.944271 5.953791 7.096042 27 H 2.705557 2.085589 2.790845 4.383751 6.113413 28 H 2.066669 2.614925 4.196132 6.295185 5.635825 29 H 3.292912 4.039730 5.200342 6.745810 5.677345 30 H 2.640193 4.250421 5.268383 5.032650 4.069371 31 H 2.092675 4.835017 6.315640 6.169392 2.538881 32 H 2.332165 2.946056 3.563029 2.355061 4.950091 33 H 3.746965 4.874365 6.329218 8.166429 5.779133 34 H 4.031261 6.287748 7.447707 6.640181 3.000832 35 H 4.628504 2.623736 2.181594 4.481752 8.271757 36 H 5.125402 3.331463 2.175652 3.148612 8.336724 26 27 28 29 30 26 H 0.000000 27 H 1.782127 0.000000 28 H 2.480522 3.064914 0.000000 29 H 2.548582 2.746730 2.836202 0.000000 30 H 3.763255 2.599362 3.757879 2.423321 0.000000 31 H 4.950825 4.428011 3.159241 3.774512 3.052935 32 H 4.139365 2.680854 4.018119 4.688771 3.213442 33 H 3.725287 4.452014 2.520878 2.280538 4.052906 34 H 5.726308 4.813841 5.120227 3.673534 2.240227 35 H 4.603956 4.394524 4.808184 6.640816 6.428997 36 H 4.389566 3.399613 5.776992 6.131023 5.463810 31 32 33 34 35 31 H 0.000000 32 H 3.990714 0.000000 33 H 3.517851 5.862217 0.000000 34 H 3.073705 4.956518 4.541896 0.000000 35 H 6.612835 3.884107 7.283077 8.396868 0.000000 36 H 7.112480 3.468458 7.721214 7.624773 3.331199 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226569 -2.649091 -0.312400 2 6 0 3.365606 1.111127 0.698857 3 6 0 -2.310208 0.947976 -0.363666 4 6 0 3.287855 -0.950713 0.142869 5 6 0 1.977111 -0.513150 0.211040 6 6 0 3.579923 -2.342888 -0.204932 7 6 0 -1.387549 1.883334 0.398825 8 6 0 -0.776178 3.004849 -0.483809 9 6 0 0.618473 2.435045 -0.773520 10 6 0 0.935535 1.781618 0.585341 11 7 0 0.909198 -1.336118 -0.028934 12 7 0 2.410458 -3.143015 -0.415348 13 7 0 4.142506 0.091691 0.452580 14 7 0 2.008187 0.811852 0.565776 15 8 0 -0.604440 4.207821 0.243263 16 8 0 1.531593 3.417295 -1.181721 17 8 0 -4.029111 -2.074461 1.302511 18 8 0 -2.334046 -2.163977 -0.650235 19 8 0 4.692095 -2.827067 -0.305052 20 8 0 -4.687309 -1.069826 -0.985274 21 8 0 -0.276798 1.134248 0.947463 22 8 0 -2.786436 -0.054075 0.554877 23 15 0 -3.588706 -1.317578 -0.039047 24 1 0 0.356518 -3.284823 -0.461356 25 1 0 3.684877 2.102659 0.990015 26 1 0 -3.166157 1.505739 -0.759510 27 1 0 -1.784723 0.468787 -1.198081 28 1 0 -1.941196 2.324939 1.235828 29 1 0 -1.349940 3.172964 -1.405254 30 1 0 0.517121 1.632435 -1.520760 31 1 0 1.208176 2.565281 1.302828 32 1 0 -0.041463 -1.048497 0.160548 33 1 0 -1.469649 4.634207 0.341541 34 1 0 2.315546 2.968119 -1.536031 35 1 0 -3.295119 -2.238138 1.916900 36 1 0 -2.643041 -2.819179 -1.297765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2987565 0.1798765 0.1201751 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2272.5351143333 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06629832 A.U. after 12 cycles Convg = 0.2620D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002995908 RMS 0.000705778 Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 9.33D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00323 0.00414 0.00677 0.01179 0.01337 Eigenvalues --- 0.01375 0.01390 0.01969 0.02271 0.02346 Eigenvalues --- 0.02354 0.02396 0.02600 0.02659 0.02826 Eigenvalues --- 0.02867 0.02972 0.03045 0.03755 0.03970 Eigenvalues --- 0.04387 0.05178 0.05235 0.05290 0.05459 Eigenvalues --- 0.05523 0.05551 0.05660 0.05741 0.05995 Eigenvalues --- 0.06200 0.07192 0.07846 0.08302 0.08916 Eigenvalues --- 0.10388 0.11661 0.12963 0.14103 0.14304 Eigenvalues --- 0.14441 0.15514 0.15794 0.15997 0.16012 Eigenvalues --- 0.16019 0.16040 0.16211 0.16548 0.17341 Eigenvalues --- 0.18457 0.20289 0.20688 0.21372 0.22030 Eigenvalues --- 0.22722 0.23260 0.23867 0.24311 0.24721 Eigenvalues --- 0.24989 0.25040 0.25209 0.25440 0.27377 Eigenvalues --- 0.27571 0.28660 0.34001 0.34117 0.34150 Eigenvalues --- 0.34203 0.34223 0.34255 0.35626 0.38953 Eigenvalues --- 0.39436 0.39942 0.41587 0.41919 0.44267 Eigenvalues --- 0.44716 0.45974 0.50334 0.51027 0.51206 Eigenvalues --- 0.51553 0.52880 0.54263 0.55676 0.56060 Eigenvalues --- 0.57727 0.60555 0.61382 0.64381 0.65487 Eigenvalues --- 0.73864 0.77251 0.84358 0.94720 0.95870 Eigenvalues --- 0.99439 1.042111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.553 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.02637 0.22271 -0.33705 0.04024 0.00518 DIIS coeff's: 0.04255 Cosine: 0.669 > 0.620 Length: 0.361 GDIIS step was calculated using 6 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01452103 RMS(Int)= 0.00008328 Iteration 2 RMS(Cart)= 0.00011607 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001650 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60822 0.00027 -0.00006 0.00046 0.00040 2.60862 R2 2.43192 -0.00001 0.00008 -0.00019 -0.00011 2.43181 R3 2.05567 0.00119 -0.00027 0.00086 0.00059 2.05626 R4 2.46642 -0.00018 0.00013 -0.00088 -0.00076 2.46566 R5 2.63877 0.00038 -0.00027 0.00052 0.00024 2.63901 R6 2.04391 0.00053 -0.00016 0.00060 0.00044 2.04435 R7 2.87064 -0.00084 0.00090 0.00030 0.00119 2.87183 R8 2.72188 0.00048 0.00057 0.00074 0.00130 2.72318 R9 2.07047 -0.00004 -0.00010 -0.00027 -0.00037 2.07010 R10 2.07182 0.00012 -0.00005 0.00033 0.00028 2.07210 R11 2.61449 -0.00072 0.00042 -0.00056 -0.00014 2.61435 R12 2.76729 0.00112 -0.00030 0.00121 0.00091 2.76820 R13 2.61367 0.00097 -0.00017 0.00063 0.00045 2.61412 R14 2.58782 0.00078 -0.00013 0.00059 0.00047 2.58829 R15 2.59274 0.00046 0.00001 0.00158 0.00159 2.59433 R16 2.70708 0.00076 0.00023 -0.00024 -0.00001 2.70706 R17 2.30002 -0.00022 0.00009 -0.00021 -0.00011 2.29991 R18 2.93402 0.00070 -0.00111 0.00106 -0.00006 2.93396 R19 2.73580 -0.00090 0.00003 -0.00018 -0.00017 2.73563 R20 2.07191 -0.00000 -0.00003 -0.00014 -0.00017 2.07174 R21 2.89915 0.00046 -0.00032 0.00045 0.00014 2.89929 R22 2.67600 -0.00054 0.00044 -0.00055 -0.00011 2.67589 R23 2.07571 0.00008 -0.00017 0.00010 -0.00007 2.07564 R24 2.91165 0.00007 0.00000 0.00026 0.00028 2.91193 R25 2.64915 -0.00037 0.00004 -0.00078 -0.00074 2.64840 R26 2.08112 0.00013 -0.00001 0.00043 0.00042 2.08154 R27 2.73287 -0.00056 0.00028 0.00005 0.00033 2.73319 R28 2.68579 -0.00108 0.00035 -0.00050 -0.00015 2.68564 R29 2.07289 0.00014 -0.00006 0.00043 0.00037 2.07326 R30 1.91076 0.00081 -0.00010 0.00041 0.00031 1.91107 R31 1.83221 -0.00009 -0.00002 -0.00008 -0.00009 1.83211 R32 1.83399 -0.00003 -0.00005 0.00001 -0.00004 1.83395 R33 3.02746 0.00023 0.00009 -0.00106 -0.00096 3.02650 R34 1.83509 0.00092 -0.00007 0.00045 0.00038 1.83547 R35 3.08443 0.00085 0.00128 0.00016 0.00143 3.08587 R36 1.83611 0.00110 -0.00014 0.00070 0.00056 1.83668 R37 2.77967 0.00045 -0.00011 0.00015 0.00004 2.77971 R38 3.04288 0.00032 0.00023 -0.00027 -0.00004 3.04284 A1 2.20567 -0.00009 0.00028 0.00028 0.00056 2.20623 A2 1.98248 -0.00023 -0.00038 -0.00060 -0.00099 1.98150 A3 2.09501 0.00032 0.00010 0.00033 0.00043 2.09544 A4 1.97497 -0.00037 0.00025 0.00019 0.00045 1.97542 A5 2.20325 0.00035 -0.00034 0.00042 0.00008 2.20332 A6 2.10492 0.00002 0.00009 -0.00063 -0.00054 2.10438 A7 1.88503 -0.00208 -0.00060 -0.00108 -0.00166 1.88337 A8 1.92026 0.00187 0.00067 0.00332 0.00398 1.92424 A9 1.93909 -0.00090 0.00080 -0.00239 -0.00157 1.93752 A10 1.90314 0.00079 -0.00049 0.00073 0.00024 1.90338 A11 1.91745 0.00057 -0.00064 0.00012 -0.00049 1.91697 A12 1.89861 -0.00021 0.00018 -0.00063 -0.00046 1.89815 A13 2.09593 -0.00028 0.00019 0.00034 0.00053 2.09646 A14 1.91349 -0.00010 -0.00010 0.00022 0.00012 1.91361 A15 2.27372 0.00038 -0.00008 -0.00055 -0.00063 2.27309 A16 2.14136 0.00052 -0.00029 -0.00017 -0.00045 2.14091 A17 1.87204 0.00007 0.00004 -0.00028 -0.00023 1.87181 A18 2.26965 -0.00059 0.00024 0.00042 0.00065 2.27030 A19 1.98566 -0.00016 0.00011 -0.00033 -0.00022 1.98544 A20 2.18950 0.00001 0.00014 -0.00014 -0.00000 2.18949 A21 2.10796 0.00015 -0.00025 0.00055 0.00029 2.10825 A22 1.98078 0.00126 -0.00023 0.00166 0.00148 1.98226 A23 1.91519 -0.00263 0.00021 -0.00235 -0.00212 1.91307 A24 1.90126 0.00086 -0.00090 0.00189 0.00098 1.90225 A25 1.86197 0.00064 -0.00080 0.00016 -0.00071 1.86126 A26 1.91971 -0.00065 0.00145 -0.00139 0.00008 1.91979 A27 1.88234 0.00045 0.00027 -0.00011 0.00017 1.88251 A28 1.76912 -0.00088 0.00027 -0.00083 -0.00061 1.76851 A29 1.94928 0.00005 -0.00020 -0.00030 -0.00049 1.94878 A30 1.96249 0.00036 0.00035 -0.00058 -0.00021 1.96229 A31 1.87782 0.00085 -0.00103 0.00120 0.00018 1.87801 A32 1.95334 -0.00034 0.00092 -0.00116 -0.00022 1.95312 A33 1.94341 -0.00007 -0.00030 0.00149 0.00118 1.94458 A34 1.74979 0.00021 0.00039 -0.00027 0.00008 1.74987 A35 1.96804 0.00033 -0.00003 -0.00038 -0.00039 1.96764 A36 1.89141 -0.00062 -0.00013 -0.00031 -0.00044 1.89097 A37 2.00415 0.00026 -0.00061 0.00084 0.00026 2.00440 A38 1.88417 -0.00041 0.00058 -0.00050 0.00009 1.88426 A39 1.95306 0.00016 -0.00012 0.00048 0.00035 1.95340 A40 2.00985 -0.00009 -0.00025 -0.00058 -0.00080 2.00905 A41 1.81558 0.00032 0.00117 -0.00089 0.00023 1.81581 A42 1.90184 0.00000 -0.00094 0.00100 0.00006 1.90190 A43 1.90783 -0.00161 0.00085 -0.00093 -0.00005 1.90778 A44 1.87923 0.00106 -0.00028 0.00028 -0.00001 1.87922 A45 1.95063 0.00029 -0.00056 0.00116 0.00062 1.95125 A46 2.01347 -0.00016 0.00006 -0.00018 -0.00013 2.01334 A47 2.12384 0.00043 -0.00124 0.00131 0.00005 2.12389 A48 2.12870 -0.00024 0.00069 -0.00160 -0.00093 2.12777 A49 2.12338 0.00018 -0.00037 0.00010 -0.00026 2.12312 A50 1.83704 0.00022 -0.00009 0.00018 0.00009 1.83713 A51 1.82723 0.00018 -0.00013 -0.00030 -0.00044 1.82679 A52 2.18464 0.00278 -0.00016 0.00077 0.00058 2.18523 A53 2.25789 -0.00300 -0.00020 -0.00116 -0.00140 2.25650 A54 1.89379 0.00017 -0.00012 0.00104 0.00091 1.89471 A55 1.88406 0.00015 -0.00022 0.00047 0.00025 1.88431 A56 1.98412 -0.00008 0.00021 -0.00010 0.00011 1.98423 A57 1.93347 -0.00018 -0.00037 -0.00206 -0.00243 1.93104 A58 1.89887 0.00002 0.00203 -0.00039 0.00150 1.90037 A59 2.06622 0.00066 -0.00092 0.00019 -0.00072 2.06550 A60 1.85447 -0.00023 -0.00020 -0.00021 -0.00039 1.85408 A61 1.99648 0.00003 0.00069 0.00049 0.00118 1.99766 A62 1.77094 -0.00023 0.00000 -0.00073 -0.00072 1.77022 A63 2.00487 0.00060 -0.00065 -0.00052 -0.00117 2.00371 A64 1.73354 -0.00081 0.00004 0.00059 0.00063 1.73418 A65 2.06829 0.00043 0.00005 0.00033 0.00038 2.06867 D1 -0.04575 0.00018 -0.00084 0.00034 -0.00050 -0.04625 D2 -2.99288 0.00006 0.00203 0.00318 0.00520 -2.98769 D3 3.10384 0.00016 -0.00064 -0.00066 -0.00129 3.10254 D4 0.15670 0.00004 0.00223 0.00219 0.00441 0.16111 D5 0.02641 0.00010 0.00105 0.00137 0.00241 0.02882 D6 -3.12364 0.00012 0.00084 0.00241 0.00324 -3.12040 D7 -0.00386 0.00016 -0.00325 0.00271 -0.00054 -0.00439 D8 3.12622 0.00012 -0.00156 0.00017 -0.00140 3.12482 D9 0.00382 -0.00025 0.00152 -0.00329 -0.00177 0.00205 D10 -2.97608 0.00032 0.00468 0.00103 0.00572 -2.97036 D11 -3.12698 -0.00022 -0.00005 -0.00091 -0.00097 -3.12795 D12 0.17630 0.00035 0.00312 0.00341 0.00652 0.18283 D13 3.12217 -0.00112 -0.00679 -0.00554 -0.01235 3.10982 D14 1.04108 -0.00092 -0.00577 -0.00519 -0.01094 1.03014 D15 -1.01598 -0.00045 -0.00568 -0.00480 -0.01050 -1.02649 D16 -1.08549 -0.00034 -0.00736 -0.00341 -0.01078 -1.09627 D17 3.11660 -0.00014 -0.00635 -0.00305 -0.00937 3.10723 D18 1.05954 0.00033 -0.00625 -0.00267 -0.00893 1.05061 D19 1.01811 0.00005 -0.00619 -0.00355 -0.00974 1.00837 D20 -1.06298 0.00025 -0.00518 -0.00319 -0.00833 -1.07131 D21 -3.12004 0.00072 -0.00508 -0.00281 -0.00789 -3.12794 D22 -2.96705 0.00254 0.00486 -0.00864 -0.00377 -2.97081 D23 1.22976 0.00106 0.00470 -0.01241 -0.00772 1.22205 D24 -0.84950 0.00050 0.00515 -0.01216 -0.00701 -0.85651 D25 0.00630 -0.00010 -0.00128 0.00056 -0.00072 0.00558 D26 3.13178 -0.00008 -0.00187 -0.00064 -0.00252 3.12926 D27 -3.12559 -0.00017 -0.00232 0.00029 -0.00203 -3.12761 D28 -0.00011 -0.00015 -0.00291 -0.00091 -0.00383 -0.00393 D29 -0.02556 0.00035 0.00131 0.00103 0.00235 -0.02321 D30 3.12864 -0.00044 -0.00483 -0.00618 -0.01101 3.11763 D31 3.10405 0.00043 0.00259 0.00138 0.00397 3.10802 D32 -0.02494 -0.00035 -0.00356 -0.00584 -0.00939 -0.03433 D33 0.00239 -0.00000 0.00376 -0.00107 0.00268 0.00508 D34 -3.12819 -0.00008 0.00259 -0.00139 0.00119 -3.12700 D35 0.02757 -0.00017 0.00094 -0.00130 -0.00036 0.02721 D36 2.97411 0.00004 -0.00214 -0.00380 -0.00595 2.96816 D37 -3.09392 -0.00020 0.00168 0.00021 0.00190 -3.09202 D38 -0.14738 0.00000 -0.00140 -0.00229 -0.00369 -0.15108 D39 -0.00207 0.00023 0.00092 0.00239 0.00331 0.00124 D40 2.96847 0.00039 -0.00242 -0.00193 -0.00435 2.96412 D41 3.12181 0.00027 0.00026 0.00106 0.00131 3.12312 D42 -0.19083 0.00043 -0.00308 -0.00326 -0.00634 -0.19718 D43 0.01058 -0.00035 -0.00120 -0.00196 -0.00317 0.00741 D44 3.14022 0.00039 0.00462 0.00487 0.00950 -3.13347 D45 -1.73856 0.00207 0.00848 0.00025 0.00872 -1.72983 D46 2.54956 0.00154 0.00960 -0.00058 0.00903 2.55858 D47 0.35002 0.00131 0.00989 -0.00187 0.00801 0.35803 D48 0.37274 -0.00001 0.00806 -0.00157 0.00649 0.37923 D49 -1.62233 -0.00054 0.00918 -0.00239 0.00680 -1.61554 D50 2.46132 -0.00077 0.00946 -0.00369 0.00578 2.46709 D51 2.40979 0.00054 0.00869 -0.00233 0.00634 2.41613 D52 0.41472 0.00001 0.00981 -0.00316 0.00665 0.42137 D53 -1.78482 -0.00022 0.01010 -0.00446 0.00563 -1.77919 D54 2.25308 0.00005 -0.01215 0.00422 -0.00794 2.24514 D55 0.10044 -0.00032 -0.01154 0.00351 -0.00804 0.09239 D56 -1.96131 -0.00012 -0.01295 0.00511 -0.00785 -1.96916 D57 -0.66065 0.00047 -0.00216 -0.00069 -0.00283 -0.66349 D58 -2.80031 -0.00013 -0.00167 -0.00134 -0.00300 -2.80331 D59 1.31097 -0.00010 -0.00139 -0.00146 -0.00285 1.30812 D60 1.38713 0.00045 -0.00266 -0.00094 -0.00359 1.38354 D61 -0.75253 -0.00015 -0.00217 -0.00159 -0.00376 -0.75629 D62 -2.92444 -0.00012 -0.00189 -0.00171 -0.00361 -2.92804 D63 -2.75573 0.00073 -0.00315 0.00101 -0.00213 -2.75787 D64 1.38779 0.00013 -0.00266 0.00036 -0.00230 1.38549 D65 -0.78411 0.00015 -0.00238 0.00024 -0.00215 -0.78626 D66 -1.33176 -0.00033 -0.00352 -0.00187 -0.00542 -1.33718 D67 3.02464 0.00023 -0.00318 -0.00140 -0.00456 3.02009 D68 0.87821 0.00013 -0.00344 -0.00171 -0.00515 0.87306 D69 2.83891 -0.00199 -0.00345 0.00099 -0.00246 2.83644 D70 0.75157 -0.00017 -0.00517 0.00307 -0.00211 0.74946 D71 -1.33127 -0.00068 -0.00471 0.00172 -0.00298 -1.33424 D72 -1.33024 -0.00133 -0.00352 0.00077 -0.00276 -1.33300 D73 2.86560 0.00049 -0.00524 0.00285 -0.00240 2.86320 D74 0.78277 -0.00001 -0.00478 0.00150 -0.00327 0.77950 D75 0.86172 -0.00127 -0.00367 0.00162 -0.00204 0.85968 D76 -1.22562 0.00056 -0.00538 0.00370 -0.00169 -1.22731 D77 2.97473 0.00005 -0.00492 0.00235 -0.00256 2.97218 D78 -2.92071 0.00037 0.00173 0.00061 0.00232 -2.91839 D79 1.37268 -0.00030 0.00164 0.00066 0.00232 1.37499 D80 -0.78301 -0.00008 0.00144 0.00027 0.00171 -0.78130 D81 1.50093 0.00055 -0.00132 -0.00270 -0.00399 1.49693 D82 -1.43785 0.00075 0.00265 0.00257 0.00523 -1.43262 D83 -2.74664 -0.00023 0.00063 -0.00485 -0.00424 -2.75089 D84 0.59776 -0.00002 0.00459 0.00042 0.00498 0.60275 D85 -0.62434 -0.00019 0.00027 -0.00381 -0.00353 -0.62788 D86 2.72006 0.00002 0.00424 0.00145 0.00569 2.72576 D87 -0.53603 0.00038 0.01030 -0.00401 0.00632 -0.52971 D88 -2.69134 0.00116 0.00945 -0.00230 0.00716 -2.68418 D89 1.51327 0.00071 0.00960 -0.00277 0.00683 1.52010 D90 0.90376 -0.00032 0.00408 0.00943 0.01351 0.91727 D91 3.13465 0.00031 0.00358 0.00893 0.01251 -3.13602 D92 -0.90051 0.00070 0.00407 0.00911 0.01319 -0.88732 D93 1.62962 0.00083 0.00885 0.02179 0.03064 1.66026 D94 -0.59629 0.00054 0.00856 0.02169 0.03025 -0.56604 D95 -2.82210 0.00024 0.00884 0.02115 0.02999 -2.79211 D96 -3.05638 0.00058 0.00777 0.01488 0.02264 -3.03374 D97 1.32740 0.00109 0.00794 0.01512 0.02306 1.35046 D98 -0.85498 0.00071 0.00871 0.01513 0.02384 -0.83114 Item Value Threshold Converged? Maximum Force 0.002996 0.002500 NO RMS Force 0.000706 0.001667 YES Maximum Displacement 0.074866 0.010000 NO RMS Displacement 0.014555 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443059 0.000000 3 C 5.024604 5.768104 0.000000 4 C 2.708968 2.136857 5.916444 0.000000 5 C 2.323986 2.192231 4.550142 1.383456 0.000000 6 C 2.375396 3.576977 6.730399 1.464866 2.468520 7 C 5.273947 4.825503 1.519707 5.469331 4.130849 8 C 5.996167 4.705079 2.570485 5.702221 4.517668 9 C 5.138125 3.384504 3.305619 4.403956 3.389070 10 C 4.530887 2.524077 3.479431 3.632419 2.547803 11 N 1.380422 3.543734 3.942907 2.415648 1.369666 12 N 1.286860 4.500689 6.226451 2.426667 2.738717 13 N 4.074274 1.304773 6.547135 1.383333 2.261446 14 N 3.656436 1.396504 4.410532 2.219219 1.372858 15 O 7.114446 5.056337 3.732433 6.460589 5.377565 16 O 6.134182 3.494722 4.635451 4.888481 4.192115 17 O 5.500461 8.063492 3.853865 7.472666 6.283047 18 O 3.554293 6.683547 3.140835 5.762397 4.660274 19 O 3.469987 4.274963 7.935223 2.386432 3.604866 20 O 6.099689 8.479628 3.170206 8.007564 6.751087 21 O 4.263258 3.651971 2.425267 4.207781 2.887781 22 O 4.819455 6.243471 1.441044 6.123073 4.768251 23 P 4.956702 7.379691 2.621576 6.851639 5.595936 24 H 1.088124 5.452521 4.982659 3.795362 3.280498 25 H 5.506903 1.081824 6.248782 3.193702 3.220168 26 H 6.039987 6.701683 1.095449 6.950597 5.596958 27 H 4.406454 5.511433 1.096507 5.415424 4.117737 28 H 6.091816 5.476978 2.143772 6.267050 4.944815 29 H 6.454483 5.558638 2.641166 6.391178 5.217948 30 H 4.499634 3.644398 3.121634 4.130262 3.114390 31 H 5.461017 2.672745 4.217508 4.247983 3.357016 32 H 2.096422 4.070149 3.051989 3.330225 2.088805 33 H 7.790698 5.995353 3.854969 7.338037 6.194430 34 H 5.850814 3.088872 5.175619 4.371415 3.909550 35 H 5.048220 7.548472 4.038245 6.929178 5.795236 36 H 3.939670 7.416301 3.895130 6.332633 5.337793 6 7 8 9 10 6 C 0.000000 7 C 6.545354 0.000000 8 C 6.899373 1.552586 0.000000 9 C 5.646591 2.387512 1.534236 0.000000 10 C 4.963450 2.333897 2.360196 1.540927 0.000000 11 N 2.860027 3.971666 4.674925 3.852585 3.178508 12 N 1.432517 6.346429 6.920385 5.866118 5.238121 13 N 2.584070 5.811649 5.790272 4.401971 3.627410 14 N 3.609067 3.563887 3.696097 2.521491 1.446344 15 O 7.783524 2.457305 1.416019 2.381790 2.891818 16 O 6.189297 3.656403 2.445438 1.401474 2.480577 17 O 7.736612 4.842911 6.290446 6.795132 6.322666 18 O 5.881289 4.298004 5.414338 5.467075 5.264493 19 O 1.217059 7.718003 7.990585 6.664483 6.012037 20 O 8.345010 4.633061 5.663526 6.342594 6.479442 21 O 5.320477 1.447632 2.406983 2.335941 1.421180 22 O 6.773386 2.394364 3.805486 4.412292 4.138758 23 P 7.200055 3.909288 5.176820 5.675196 5.508281 24 H 3.368250 5.514240 6.386022 5.731801 5.206276 25 H 4.604949 5.114507 4.785877 3.552570 2.798360 26 H 7.768457 2.159159 2.845049 3.900880 4.327913 27 H 6.117001 2.169518 2.817720 3.123428 3.500830 28 H 7.371381 1.096319 2.185527 3.257502 3.003396 29 H 7.489312 2.217738 1.098382 2.194933 3.335416 30 H 5.181340 2.713331 2.151968 1.101502 2.152792 31 H 5.658011 2.837091 2.708165 2.162711 1.097123 32 H 3.863104 3.229591 4.168345 3.667768 3.025240 33 H 8.628598 2.755313 1.954214 3.231323 3.739163 34 H 5.618421 4.316216 3.265530 1.935174 2.796298 35 H 7.185866 4.785512 6.290726 6.659750 5.982327 36 H 6.277649 5.153251 6.166744 6.190459 6.108714 11 12 13 14 15 11 N 0.000000 12 N 2.381232 0.000000 13 N 3.567518 3.770836 0.000000 14 N 2.486364 4.096048 2.255503 0.000000 15 O 5.748965 7.968518 6.285645 4.295509 0.000000 16 O 4.929599 6.660792 4.529920 3.174088 2.687958 17 O 5.145274 6.721973 8.480911 6.721020 7.233844 18 O 3.363077 4.793239 6.908879 5.380520 6.674376 19 O 4.075747 2.306179 3.065199 4.605513 8.819208 20 O 5.635207 7.355528 8.979834 7.096003 6.785152 21 O 2.910264 5.233822 4.568342 2.339004 3.165122 22 O 3.919842 6.085957 6.905807 4.851557 4.801520 23 P 4.458662 6.234582 7.842786 5.996580 6.289777 24 H 2.070987 2.059809 5.154804 4.536033 7.581385 25 H 4.536220 5.578934 2.131135 2.158097 4.839121 26 H 5.002992 7.245796 7.533765 5.382579 3.870170 27 H 3.430257 5.570731 6.145373 4.184985 4.175041 28 H 4.804498 7.177307 6.532331 4.285196 2.514294 29 H 5.223575 7.410835 6.561572 4.553384 2.085040 30 H 3.341139 5.247856 4.398437 2.691389 3.317399 31 H 4.135197 6.083790 3.932538 2.063724 2.665042 32 H 1.011293 3.276062 4.346336 2.798425 5.283529 33 H 6.434620 8.721630 7.221340 5.172928 0.969511 34 H 4.772977 6.212486 3.942174 3.029171 3.638485 35 H 4.710379 6.220206 7.923354 6.258619 7.177812 36 H 4.009280 5.078542 7.542212 6.157962 7.475013 16 17 18 19 20 16 O 0.000000 17 O 8.195267 0.000000 18 O 6.808781 2.587191 0.000000 19 O 7.047362 8.876228 7.011233 0.000000 20 O 7.650996 2.584450 2.616426 9.507604 0.000000 21 O 3.607390 4.948174 4.203694 6.478659 5.283927 22 O 5.797275 2.485852 2.472795 7.988100 2.649284 23 P 7.056682 1.601554 1.632971 8.376934 1.470958 24 H 6.840959 4.847121 2.860208 4.363053 5.470838 25 H 3.329298 8.770883 7.536438 5.195519 9.143530 26 H 5.094754 4.208941 3.779459 8.965165 2.987803 27 H 4.425548 4.219253 2.768375 7.297852 3.278697 28 H 4.372610 4.870300 4.896099 8.539529 4.898807 29 H 2.898722 6.485506 5.500337 8.576856 5.409784 30 H 2.080891 6.500552 4.824620 6.217436 5.859394 31 H 2.645582 6.997934 6.219758 6.620497 7.285163 32 H 4.923406 4.251666 2.645899 5.078205 4.744277 33 H 3.578397 7.251464 6.944691 9.695603 6.692920 34 H 0.970482 8.579496 6.974587 6.377172 8.075641 35 H 8.051508 0.971288 2.747237 8.304259 3.424886 36 H 7.486670 3.051852 0.971927 7.339645 2.698519 21 22 23 24 25 21 O 0.000000 22 O 2.794843 0.000000 23 P 4.230719 1.610203 0.000000 24 H 4.682369 4.581069 4.377511 0.000000 25 H 4.079625 6.820813 8.085416 6.497588 0.000000 26 H 3.377002 2.075426 2.940650 5.927293 7.098857 27 H 2.706314 2.085952 2.793023 4.368625 6.101548 28 H 2.066650 2.619781 4.199520 6.287079 5.645559 29 H 3.293717 4.043835 5.204832 6.740468 5.677815 30 H 2.641551 4.235042 5.252151 5.028494 4.067031 31 H 2.093187 4.830963 6.311142 6.171155 2.540500 32 H 2.333049 2.911112 3.528369 2.354839 4.950926 33 H 3.744995 4.886679 6.341725 8.162208 5.783246 34 H 4.032368 6.275100 7.432664 6.640478 3.000755 35 H 4.626289 2.617004 2.181350 4.470213 8.267262 36 H 5.119261 3.327632 2.174897 3.088695 8.305456 26 27 28 29 30 26 H 0.000000 27 H 1.781793 0.000000 28 H 2.481867 3.065226 0.000000 29 H 2.561331 2.745190 2.833972 0.000000 30 H 3.761168 2.584211 3.756497 2.423520 0.000000 31 H 4.959522 4.424678 3.169676 3.776160 3.053333 32 H 4.123258 2.673211 4.011688 4.688969 3.215269 33 H 3.744559 4.454492 2.524242 2.280596 4.053297 34 H 5.728707 4.799430 5.123045 3.671383 2.239973 35 H 4.591402 4.404511 4.801882 6.641284 6.425350 36 H 4.387146 3.401832 5.778900 6.132794 5.442778 31 32 33 34 35 31 H 0.000000 32 H 3.992184 0.000000 33 H 3.519714 5.860431 0.000000 34 H 3.073620 4.960484 4.541487 0.000000 35 H 6.611707 3.873123 7.282562 8.393612 0.000000 36 H 7.100109 3.439357 7.727631 7.599653 3.354314 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199167 -2.647102 -0.305023 2 6 0 3.363741 1.101516 0.696604 3 6 0 -2.303580 0.954785 -0.366862 4 6 0 3.270997 -0.960415 0.143434 5 6 0 1.963230 -0.514786 0.214928 6 6 0 3.554356 -2.355206 -0.203116 7 6 0 -1.386544 1.895560 0.397009 8 6 0 -0.769420 3.013820 -0.485700 9 6 0 0.623006 2.437137 -0.772870 10 6 0 0.936953 1.787063 0.588488 11 7 0 0.889804 -1.332023 -0.021426 12 7 0 2.379676 -3.148115 -0.411749 13 7 0 4.133267 0.077752 0.447263 14 7 0 2.003693 0.810504 0.570889 15 8 0 -0.593351 4.216112 0.241352 16 8 0 1.539685 3.414192 -1.184201 17 8 0 -4.029058 -2.061061 1.300373 18 8 0 -2.308753 -2.175117 -0.628642 19 8 0 4.663597 -2.843062 -0.316305 20 8 0 -4.652801 -1.075698 -1.006006 21 8 0 -0.278841 1.148360 0.954077 22 8 0 -2.770521 -0.052130 0.552211 23 15 0 -3.568791 -1.318138 -0.041712 24 1 0 0.324299 -3.277742 -0.449640 25 1 0 3.690147 2.091468 0.986084 26 1 0 -3.164537 1.503703 -0.763663 27 1 0 -1.773276 0.479999 -1.200939 28 1 0 -1.944686 2.340095 1.229343 29 1 0 -1.341111 3.183025 -1.408187 30 1 0 0.518075 1.632241 -1.517476 31 1 0 1.215654 2.571874 1.302686 32 1 0 -0.058126 -1.039825 0.175455 33 1 0 -1.455653 4.649304 0.334806 34 1 0 2.321230 2.961023 -1.538688 35 1 0 -3.305765 -2.211076 1.931043 36 1 0 -2.610558 -2.815865 -1.294222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2977262 0.1815584 0.1207812 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2274.8142056553 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06649063 A.U. after 11 cycles Convg = 0.6793D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002324157 RMS 0.000554167 Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 8.80D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00342 0.00400 0.00629 0.01222 0.01339 Eigenvalues --- 0.01378 0.01386 0.01971 0.02267 0.02340 Eigenvalues --- 0.02358 0.02393 0.02600 0.02684 0.02825 Eigenvalues --- 0.02867 0.02969 0.03063 0.03746 0.04145 Eigenvalues --- 0.04467 0.05234 0.05280 0.05396 0.05434 Eigenvalues --- 0.05523 0.05592 0.05664 0.05731 0.05987 Eigenvalues --- 0.06262 0.07241 0.07804 0.08210 0.08830 Eigenvalues --- 0.10095 0.11706 0.12921 0.14099 0.14231 Eigenvalues --- 0.14434 0.15554 0.15751 0.15995 0.16012 Eigenvalues --- 0.16017 0.16028 0.16125 0.16279 0.17301 Eigenvalues --- 0.18035 0.19973 0.20899 0.21349 0.22017 Eigenvalues --- 0.22558 0.23052 0.23718 0.24356 0.24914 Eigenvalues --- 0.24981 0.25039 0.25078 0.25392 0.27329 Eigenvalues --- 0.27471 0.29219 0.29425 0.34026 0.34120 Eigenvalues --- 0.34158 0.34201 0.34229 0.34284 0.38929 Eigenvalues --- 0.39121 0.39983 0.41091 0.41508 0.42355 Eigenvalues --- 0.44309 0.45942 0.49842 0.50520 0.51049 Eigenvalues --- 0.51173 0.51564 0.51821 0.54746 0.55743 Eigenvalues --- 0.56781 0.59454 0.60707 0.63206 0.65462 Eigenvalues --- 0.72545 0.77236 0.82540 0.94788 0.95908 Eigenvalues --- 1.00184 1.042791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.13935 -0.46709 -0.73634 0.05008 0.11471 DIIS coeff's: -0.08237 0.01665 -0.03035 -0.01556 0.01246 DIIS coeff's: 0.00209 0.00138 -0.00502 Cosine: 0.881 > 0.500 Length: 0.679 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03155186 RMS(Int)= 0.00042389 Iteration 2 RMS(Cart)= 0.00057855 RMS(Int)= 0.00002490 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002490 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60862 0.00015 0.00053 0.00003 0.00057 2.60919 R2 2.43181 0.00005 0.00003 0.00003 0.00006 2.43187 R3 2.05626 0.00088 0.00070 0.00004 0.00074 2.05700 R4 2.46566 0.00004 -0.00103 0.00011 -0.00093 2.46474 R5 2.63901 0.00033 0.00005 0.00054 0.00060 2.63961 R6 2.04435 0.00039 0.00059 0.00014 0.00073 2.04508 R7 2.87183 -0.00095 0.00306 -0.00323 -0.00017 2.87166 R8 2.72318 0.00022 0.00209 -0.00047 0.00161 2.72479 R9 2.07010 -0.00000 -0.00063 0.00009 -0.00054 2.06956 R10 2.07210 0.00008 0.00046 0.00005 0.00051 2.07261 R11 2.61435 -0.00065 0.00004 -0.00068 -0.00063 2.61372 R12 2.76820 0.00078 0.00127 0.00011 0.00137 2.76957 R13 2.61412 0.00076 0.00053 0.00017 0.00069 2.61481 R14 2.58829 0.00059 0.00062 0.00025 0.00087 2.58916 R15 2.59433 0.00004 0.00232 -0.00016 0.00216 2.59649 R16 2.70706 0.00062 -0.00027 -0.00022 -0.00049 2.70657 R17 2.29991 -0.00017 0.00012 -0.00025 -0.00013 2.29977 R18 2.93396 0.00052 -0.00078 0.00004 -0.00074 2.93323 R19 2.73563 -0.00066 -0.00061 0.00060 -0.00003 2.73560 R20 2.07174 0.00003 -0.00025 0.00008 -0.00017 2.07157 R21 2.89929 0.00032 0.00019 -0.00009 0.00011 2.89940 R22 2.67589 -0.00062 0.00057 -0.00211 -0.00153 2.67435 R23 2.07564 0.00012 -0.00027 0.00053 0.00026 2.07590 R24 2.91193 0.00011 0.00026 0.00114 0.00140 2.91333 R25 2.64840 -0.00012 -0.00113 0.00067 -0.00046 2.64794 R26 2.08154 -0.00003 0.00070 -0.00069 0.00000 2.08154 R27 2.73319 -0.00050 0.00043 0.00036 0.00080 2.73399 R28 2.68564 -0.00086 -0.00013 0.00016 0.00003 2.68567 R29 2.07326 -0.00000 0.00065 -0.00063 0.00002 2.07328 R30 1.91107 0.00066 0.00046 0.00016 0.00063 1.91169 R31 1.83211 -0.00007 -0.00015 -0.00007 -0.00022 1.83189 R32 1.83395 -0.00001 -0.00010 0.00009 -0.00001 1.83393 R33 3.02650 0.00048 -0.00188 -0.00016 -0.00204 3.02446 R34 1.83547 0.00075 0.00053 0.00020 0.00073 1.83620 R35 3.08587 0.00036 0.00253 -0.00108 0.00145 3.08732 R36 1.83668 0.00086 0.00071 0.00027 0.00098 1.83766 R37 2.77971 0.00045 0.00020 0.00015 0.00035 2.78006 R38 3.04284 0.00053 -0.00045 0.00047 0.00001 3.04286 A1 2.20623 -0.00015 0.00093 -0.00035 0.00059 2.20682 A2 1.98150 -0.00014 -0.00152 -0.00015 -0.00167 1.97983 A3 2.09544 0.00029 0.00058 0.00050 0.00108 2.09652 A4 1.97542 -0.00036 0.00058 0.00038 0.00093 1.97635 A5 2.20332 0.00031 -0.00017 0.00044 0.00025 2.20357 A6 2.10438 0.00004 -0.00038 -0.00081 -0.00120 2.10317 A7 1.88337 -0.00165 -0.00258 -0.00061 -0.00320 1.88017 A8 1.92424 0.00131 0.00632 -0.00134 0.00498 1.92922 A9 1.93752 -0.00064 -0.00170 -0.00056 -0.00227 1.93525 A10 1.90338 0.00067 -0.00017 0.00120 0.00103 1.90441 A11 1.91697 0.00045 -0.00088 -0.00005 -0.00094 1.91603 A12 1.89815 -0.00011 -0.00096 0.00137 0.00041 1.89856 A13 2.09646 -0.00029 0.00069 -0.00018 0.00052 2.09697 A14 1.91361 -0.00003 -0.00003 0.00084 0.00079 1.91440 A15 2.27309 0.00032 -0.00065 -0.00065 -0.00129 2.27179 A16 2.14091 0.00053 -0.00086 0.00067 -0.00018 2.14072 A17 1.87181 0.00011 -0.00033 -0.00013 -0.00046 1.87135 A18 2.27030 -0.00064 0.00117 -0.00052 0.00065 2.27094 A19 1.98544 -0.00012 -0.00013 -0.00034 -0.00050 1.98495 A20 2.18949 -0.00001 -0.00015 -0.00016 -0.00032 2.18917 A21 2.10825 0.00013 0.00033 0.00050 0.00082 2.10907 A22 1.98226 0.00083 0.00233 -0.00256 -0.00019 1.98207 A23 1.91307 -0.00205 -0.00359 -0.00015 -0.00371 1.90937 A24 1.90225 0.00075 0.00127 0.00135 0.00260 1.90484 A25 1.86126 0.00059 -0.00142 0.00138 -0.00012 1.86115 A26 1.91979 -0.00050 0.00081 -0.00030 0.00051 1.92030 A27 1.88251 0.00033 0.00042 0.00040 0.00084 1.88336 A28 1.76851 -0.00070 -0.00017 0.00054 0.00030 1.76882 A29 1.94878 0.00005 -0.00079 0.00013 -0.00065 1.94813 A30 1.96229 0.00030 -0.00049 0.00023 -0.00023 1.96205 A31 1.87801 0.00063 0.00033 -0.00142 -0.00106 1.87694 A32 1.95312 -0.00024 -0.00032 0.00043 0.00014 1.95326 A33 1.94458 -0.00008 0.00131 0.00005 0.00134 1.94592 A34 1.74987 0.00015 0.00093 0.00130 0.00217 1.75204 A35 1.96764 0.00029 -0.00076 -0.00021 -0.00095 1.96669 A36 1.89097 -0.00048 -0.00070 0.00053 -0.00016 1.89081 A37 2.00440 0.00024 -0.00033 0.00076 0.00045 2.00485 A38 1.88426 -0.00037 0.00082 -0.00196 -0.00114 1.88312 A39 1.95340 0.00011 0.00013 -0.00032 -0.00021 1.95320 A40 2.00905 -0.00007 -0.00186 0.00011 -0.00171 2.00734 A41 1.81581 0.00033 0.00147 0.00090 0.00229 1.81810 A42 1.90190 0.00002 -0.00016 0.00133 0.00117 1.90307 A43 1.90778 -0.00140 -0.00055 -0.00190 -0.00241 1.90537 A44 1.87922 0.00088 0.00037 -0.00032 0.00003 1.87924 A45 1.95125 0.00020 0.00078 -0.00010 0.00070 1.95195 A46 2.01334 -0.00016 -0.00016 -0.00043 -0.00062 2.01272 A47 2.12389 0.00026 -0.00057 -0.00051 -0.00112 2.12277 A48 2.12777 -0.00008 -0.00128 0.00100 -0.00033 2.12744 A49 2.12312 0.00019 -0.00064 0.00063 -0.00001 2.12311 A50 1.83713 0.00007 0.00040 -0.00086 -0.00050 1.83663 A51 1.82679 0.00021 -0.00049 -0.00023 -0.00076 1.82604 A52 2.18523 0.00210 0.00148 -0.00199 -0.00058 2.18465 A53 2.25650 -0.00232 -0.00302 0.00233 -0.00074 2.25576 A54 1.89471 0.00003 0.00155 -0.00145 0.00010 1.89481 A55 1.88431 0.00016 -0.00019 0.00155 0.00137 1.88568 A56 1.98423 -0.00000 0.00124 0.00010 0.00133 1.98556 A57 1.93104 -0.00006 -0.00363 -0.00033 -0.00396 1.92709 A58 1.90037 -0.00011 0.00388 -0.00060 0.00308 1.90345 A59 2.06550 0.00064 -0.00091 0.00061 -0.00030 2.06520 A60 1.85408 -0.00019 -0.00068 0.00010 -0.00064 1.85343 A61 1.99766 0.00006 0.00196 0.00089 0.00285 2.00051 A62 1.77022 -0.00018 -0.00095 -0.00029 -0.00127 1.76895 A63 2.00371 0.00044 -0.00195 -0.00132 -0.00327 2.00044 A64 1.73418 -0.00056 0.00113 0.00155 0.00264 1.73682 A65 2.06867 0.00027 0.00048 -0.00074 -0.00024 2.06843 D1 -0.04625 0.00008 -0.00394 0.00032 -0.00362 -0.04987 D2 -2.98769 -0.00002 0.00753 -0.00017 0.00735 -2.98033 D3 3.10254 0.00011 -0.00336 -0.00016 -0.00351 3.09903 D4 0.16111 0.00002 0.00811 -0.00064 0.00746 0.16857 D5 0.02882 -0.00004 -0.00024 0.00014 -0.00010 0.02873 D6 -3.12040 -0.00008 -0.00086 0.00064 -0.00022 -3.12062 D7 -0.00439 0.00023 0.00254 -0.00109 0.00145 -0.00295 D8 3.12482 0.00017 0.00021 -0.00059 -0.00037 3.12446 D9 0.00205 -0.00020 -0.00290 0.00143 -0.00148 0.00058 D10 -2.97036 0.00022 0.00948 0.00052 0.01002 -2.96034 D11 -3.12795 -0.00015 -0.00073 0.00095 0.00021 -3.12774 D12 0.18283 0.00028 0.01165 0.00004 0.01171 0.19454 D13 3.10982 -0.00080 -0.01278 -0.00409 -0.01690 3.09292 D14 1.03014 -0.00066 -0.01001 -0.00407 -0.01405 1.01609 D15 -1.02649 -0.00032 -0.00919 -0.00525 -0.01443 -1.04092 D16 -1.09627 -0.00023 -0.01092 -0.00377 -0.01472 -1.11099 D17 3.10723 -0.00009 -0.00814 -0.00375 -0.01186 3.09537 D18 1.05061 0.00025 -0.00732 -0.00493 -0.01225 1.03836 D19 1.00837 0.00007 -0.00905 -0.00330 -0.01238 0.99598 D20 -1.07131 0.00022 -0.00628 -0.00328 -0.00953 -1.08084 D21 -3.12794 0.00056 -0.00545 -0.00446 -0.00992 -3.13786 D22 -2.97081 0.00194 -0.00384 -0.00384 -0.00768 -2.97849 D23 1.22205 0.00094 -0.00982 -0.00256 -0.01238 1.20966 D24 -0.85651 0.00041 -0.00802 -0.00493 -0.01295 -0.86946 D25 0.00558 -0.00001 0.00126 0.00042 0.00168 0.00726 D26 3.12926 0.00007 0.00020 0.00155 0.00175 3.13101 D27 -3.12761 -0.00003 0.00050 -0.00060 -0.00010 -3.12771 D28 -0.00393 0.00005 -0.00056 0.00053 -0.00003 -0.00396 D29 -0.02321 0.00004 -0.00510 0.00003 -0.00507 -0.02829 D30 3.11763 0.00007 -0.00472 0.00122 -0.00349 3.11414 D31 3.10802 0.00006 -0.00415 0.00129 -0.00287 3.10515 D32 -0.03433 0.00009 -0.00377 0.00248 -0.00129 -0.03562 D33 0.00508 -0.00017 -0.00118 0.00033 -0.00085 0.00422 D34 -3.12700 -0.00018 -0.00206 -0.00082 -0.00288 -3.12988 D35 0.02721 -0.00004 0.00322 -0.00057 0.00264 0.02985 D36 2.96816 0.00010 -0.00819 -0.00027 -0.00847 2.95969 D37 -3.09202 -0.00015 0.00457 -0.00199 0.00257 -3.08945 D38 -0.15108 -0.00001 -0.00685 -0.00170 -0.00854 -0.15962 D39 0.00124 0.00008 0.00195 -0.00112 0.00084 0.00208 D40 2.96412 0.00025 -0.01055 -0.00076 -0.01128 2.95284 D41 3.12312 0.00019 0.00075 0.00014 0.00090 3.12403 D42 -0.19718 0.00035 -0.01174 0.00051 -0.01122 -0.20840 D43 0.00741 -0.00001 0.00469 -0.00030 0.00439 0.01179 D44 -3.13347 -0.00004 0.00432 -0.00143 0.00289 -3.13059 D45 -1.72983 0.00159 0.01646 -0.00331 0.01314 -1.71670 D46 2.55858 0.00122 0.01648 -0.00202 0.01446 2.57305 D47 0.35803 0.00104 0.01575 -0.00237 0.01337 0.37140 D48 0.37923 -0.00006 0.01243 -0.00411 0.00832 0.38755 D49 -1.61554 -0.00044 0.01244 -0.00282 0.00964 -1.60590 D50 2.46709 -0.00061 0.01172 -0.00317 0.00855 2.47564 D51 2.41613 0.00040 0.01255 -0.00302 0.00951 2.42565 D52 0.42137 0.00003 0.01257 -0.00173 0.01083 0.43220 D53 -1.77919 -0.00015 0.01184 -0.00209 0.00975 -1.76944 D54 2.24514 -0.00005 -0.01826 -0.00016 -0.01842 2.22672 D55 0.09239 -0.00021 -0.01809 0.00218 -0.01593 0.07647 D56 -1.96916 -0.00010 -0.01851 0.00160 -0.01690 -1.98605 D57 -0.66349 0.00044 -0.00311 0.00455 0.00147 -0.66201 D58 -2.80331 -0.00008 -0.00290 0.00296 0.00007 -2.80324 D59 1.30812 -0.00007 -0.00202 0.00313 0.00111 1.30923 D60 1.38354 0.00042 -0.00395 0.00440 0.00047 1.38401 D61 -0.75629 -0.00010 -0.00374 0.00281 -0.00093 -0.75722 D62 -2.92804 -0.00008 -0.00287 0.00298 0.00011 -2.92794 D63 -2.75787 0.00060 -0.00228 0.00376 0.00151 -2.75636 D64 1.38549 0.00008 -0.00207 0.00217 0.00011 1.38560 D65 -0.78626 0.00009 -0.00120 0.00234 0.00114 -0.78512 D66 -1.33718 -0.00026 -0.00916 0.00034 -0.00885 -1.34603 D67 3.02009 0.00019 -0.00875 0.00040 -0.00832 3.01177 D68 0.87306 0.00012 -0.00942 0.00079 -0.00862 0.86443 D69 2.83644 -0.00166 -0.00904 -0.00475 -0.01381 2.82264 D70 0.74946 -0.00013 -0.00834 -0.00309 -0.01145 0.73801 D71 -1.33424 -0.00055 -0.00996 -0.00409 -0.01405 -1.34830 D72 -1.33300 -0.00110 -0.00952 -0.00379 -0.01332 -1.34632 D73 2.86320 0.00044 -0.00882 -0.00213 -0.01096 2.85224 D74 0.77950 0.00001 -0.01044 -0.00313 -0.01357 0.76593 D75 0.85968 -0.00107 -0.00894 -0.00524 -0.01418 0.84550 D76 -1.22731 0.00046 -0.00824 -0.00358 -0.01182 -1.23912 D77 2.97218 0.00004 -0.00986 -0.00458 -0.01442 2.95775 D78 -2.91839 0.00028 0.00399 -0.00057 0.00341 -2.91498 D79 1.37499 -0.00027 0.00355 -0.00260 0.00097 1.37597 D80 -0.78130 -0.00005 0.00260 -0.00027 0.00233 -0.77896 D81 1.49693 0.00050 -0.00426 0.00063 -0.00360 1.49333 D82 -1.43262 0.00061 0.01087 -0.00009 0.01080 -1.42182 D83 -2.75089 -0.00010 -0.00394 0.00052 -0.00345 -2.75433 D84 0.60275 0.00001 0.01119 -0.00020 0.01096 0.61371 D85 -0.62788 -0.00014 -0.00308 -0.00092 -0.00400 -0.63188 D86 2.72576 -0.00003 0.01205 -0.00164 0.01041 2.73616 D87 -0.52971 0.00028 0.01631 0.00084 0.01718 -0.51253 D88 -2.68418 0.00091 0.01795 0.00119 0.01914 -2.66504 D89 1.52010 0.00060 0.01736 0.00289 0.02024 1.54034 D90 0.91727 -0.00021 0.02344 0.00562 0.02908 0.94635 D91 -3.13602 0.00025 0.02171 0.00461 0.02633 -3.10970 D92 -0.88732 0.00050 0.02286 0.00402 0.02685 -0.86046 D93 1.66026 0.00063 0.05281 0.01094 0.06374 1.72400 D94 -0.56604 0.00039 0.05223 0.01064 0.06286 -0.50318 D95 -2.79211 0.00020 0.05190 0.01120 0.06313 -2.72898 D96 -3.03374 0.00044 0.04031 0.00556 0.04592 -2.98782 D97 1.35046 0.00084 0.04114 0.00510 0.04619 1.39666 D98 -0.83114 0.00055 0.04245 0.00601 0.04845 -0.78268 Item Value Threshold Converged? Maximum Force 0.002324 0.002500 YES RMS Force 0.000554 0.001667 YES Maximum Displacement 0.166955 0.010000 NO RMS Displacement 0.031706 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443304 0.000000 3 C 4.974590 5.745652 0.000000 4 C 2.708453 2.136363 5.875396 0.000000 5 C 2.324174 2.192744 4.511597 1.383121 0.000000 6 C 2.375185 3.576950 6.682956 1.465594 2.469237 7 C 5.256410 4.825180 1.519616 5.458096 4.119263 8 C 5.981602 4.707264 2.569919 5.692520 4.509004 9 C 5.132763 3.381904 3.297206 4.395290 3.383932 10 C 4.533194 2.524356 3.470825 3.632071 2.548769 11 N 1.380725 3.544848 3.896660 2.415636 1.370127 12 N 1.286890 4.500699 6.175747 2.426670 2.739246 13 N 4.074317 1.304282 6.515130 1.383700 2.262101 14 N 3.657940 1.396823 4.386911 2.219492 1.374003 15 O 7.105076 5.067313 3.734713 6.460002 5.375068 16 O 6.136305 3.499651 4.627883 4.888742 4.195190 17 O 5.458386 8.046828 3.849515 7.442383 6.255876 18 O 3.441719 6.630425 3.174054 5.675940 4.589686 19 O 3.470089 4.273929 7.886673 2.386836 3.605196 20 O 5.973110 8.410895 3.152030 7.903859 6.659139 21 O 4.266845 3.651299 2.422011 4.207942 2.888282 22 O 4.746273 6.204755 1.441897 6.063253 4.710733 23 P 4.862367 7.332214 2.622068 6.777199 5.529416 24 H 1.088516 5.452743 4.931300 3.795132 3.280413 25 H 5.507494 1.082211 6.234951 3.193731 3.220885 26 H 5.982619 6.688618 1.095165 6.912017 5.561397 27 H 4.353549 5.473885 1.096777 5.361067 4.069308 28 H 6.078846 5.489980 2.145532 6.267460 4.942370 29 H 6.432490 5.556868 2.642840 6.374478 5.204256 30 H 4.487997 3.630556 3.110126 4.108830 3.100227 31 H 5.465207 2.673859 4.221492 4.249848 3.359623 32 H 2.096338 4.071694 3.012809 3.329931 2.089317 33 H 7.780100 6.007904 3.864858 7.337778 6.192390 34 H 5.860063 3.091477 5.166528 4.374226 3.917351 35 H 5.051613 7.546730 4.033927 6.929296 5.794238 36 H 3.813636 7.339038 3.894115 6.224143 5.247670 6 7 8 9 10 6 C 0.000000 7 C 6.531566 0.000000 8 C 6.886034 1.552196 0.000000 9 C 5.636361 2.387553 1.534296 0.000000 10 C 4.964207 2.336464 2.362955 1.541669 0.000000 11 N 2.860745 3.955035 4.662309 3.848725 3.180930 12 N 1.432255 6.329808 6.905341 5.858079 5.239781 13 N 2.584290 5.806584 5.786731 4.395297 3.627262 14 N 3.610464 3.560139 3.695787 2.521109 1.446764 15 O 7.779965 2.455774 1.415207 2.380274 2.893484 16 O 6.187580 3.655677 2.444516 1.401228 2.481364 17 O 7.700619 4.839713 6.286432 6.790925 6.319319 18 O 5.775467 4.321616 5.443753 5.480475 5.256574 19 O 1.216988 7.704116 7.975950 6.651711 6.011713 20 O 8.222266 4.618766 5.644546 6.304020 6.443257 21 O 5.322947 1.447619 2.406550 2.338632 1.421194 22 O 6.706581 2.392184 3.803441 4.397215 4.119040 23 P 7.112482 3.908265 5.175572 5.660636 5.488747 24 H 3.368794 5.494309 6.369973 5.727671 5.208431 25 H 4.605357 5.119291 4.794083 3.552943 2.798185 26 H 7.718774 2.162462 2.855384 3.902627 4.328194 27 H 6.057225 2.168016 2.809874 3.105254 3.483763 28 H 7.368620 1.096229 2.185492 3.260675 3.013330 29 H 7.466706 2.217331 1.098522 2.195191 3.337753 30 H 5.157811 2.713977 2.151900 1.101504 2.152589 31 H 5.661505 2.850228 2.719911 2.164237 1.097134 32 H 3.863431 3.215463 4.161704 3.672436 3.030378 33 H 8.624637 2.757901 1.953482 3.229638 3.743684 34 H 5.619891 4.317069 3.265152 1.935864 2.798444 35 H 7.190095 4.777618 6.284996 6.662778 5.983622 36 H 6.149611 5.149300 6.159969 6.166510 6.075779 11 12 13 14 15 11 N 0.000000 12 N 2.381885 0.000000 13 N 3.568483 3.770828 0.000000 14 N 2.488194 4.097562 2.256060 0.000000 15 O 5.740516 7.961041 6.292434 4.299692 0.000000 16 O 4.932747 6.661015 4.531576 3.180461 2.685615 17 O 5.111419 6.680102 8.457229 6.704323 7.229767 18 O 3.280645 4.677277 6.835268 5.337189 6.699337 19 O 4.076392 2.306418 3.064478 4.606160 8.815773 20 O 5.530063 7.223489 8.890884 7.031304 6.778263 21 O 2.912958 5.237146 4.568299 2.337363 3.158049 22 O 3.851451 6.013889 6.856324 4.811290 4.803642 23 P 4.379899 6.138939 7.780189 5.951831 6.292440 24 H 2.070451 2.060800 5.155058 4.537151 7.568603 25 H 4.537578 5.579318 2.131156 2.157981 4.856851 26 H 4.954582 7.188413 7.508212 5.366718 3.886410 27 H 3.380248 5.512952 6.097521 4.150886 4.168488 28 H 4.792885 7.168078 6.541080 4.291253 2.515642 29 H 5.205521 7.386797 6.551967 4.550619 2.085371 30 H 3.332429 5.229922 4.378333 2.683965 3.315956 31 H 4.139216 6.087783 3.933990 2.064116 2.677685 32 H 1.011625 3.276122 4.347231 2.800607 5.276592 33 H 6.425670 8.713000 7.229198 5.178574 0.969396 34 H 4.783145 6.218469 3.942578 3.037845 3.636647 35 H 4.710677 6.224905 7.922930 6.256017 7.164391 36 H 3.913500 4.943613 7.444330 6.092698 7.468579 16 17 18 19 20 16 O 0.000000 17 O 8.190771 0.000000 18 O 6.821982 2.586325 0.000000 19 O 7.042644 8.840088 6.901528 0.000000 20 O 7.612293 2.586044 2.614513 9.379705 0.000000 21 O 3.607984 4.949221 4.208793 6.480747 5.261302 22 O 5.783279 2.483734 2.476160 7.921183 2.649256 23 P 7.042481 1.600474 1.633740 8.287127 1.471143 24 H 6.843678 4.797442 2.734775 4.364232 5.335018 25 H 3.336099 8.759374 7.494298 5.194855 9.088942 26 H 5.099107 4.185701 3.812757 8.913983 2.967453 27 H 4.407026 4.229101 2.818610 7.235412 3.251378 28 H 4.375318 4.864600 4.916672 8.538164 4.897211 29 H 2.897979 6.480905 5.543549 8.551750 5.391671 30 H 2.080537 6.496549 4.840821 6.189975 5.808786 31 H 2.643024 7.003312 6.215810 6.623149 7.267250 32 H 4.932708 4.218915 2.585748 5.078509 4.655492 33 H 3.573328 7.253130 6.981177 9.691776 6.701883 34 H 0.970475 8.576720 6.982418 6.374088 8.028546 35 H 8.054005 0.971676 2.758983 8.310211 3.426742 36 H 7.460694 3.077879 0.972447 7.205848 2.677626 21 22 23 24 25 21 O 0.000000 22 O 2.779593 0.000000 23 P 4.220695 1.610211 0.000000 24 H 4.685510 4.504711 4.274571 0.000000 25 H 4.078030 6.791709 8.048552 6.498078 0.000000 26 H 3.376431 2.076694 2.936050 5.863455 7.097460 27 H 2.704852 2.086228 2.797846 4.321356 6.071673 28 H 2.067186 2.625714 4.203144 6.267986 5.664492 29 H 3.295619 4.046289 5.208214 6.717346 5.683421 30 H 2.649703 4.216160 5.233176 5.021419 4.057198 31 H 2.093689 4.825341 6.303972 6.174942 2.539778 32 H 2.337121 2.843380 3.458469 2.353318 4.952726 33 H 3.742158 4.901314 6.356421 8.147406 5.803060 34 H 4.037010 6.257917 7.414192 6.651551 3.001521 35 H 4.627883 2.604560 2.181523 4.472749 8.264521 36 H 5.106033 3.319271 2.173258 2.954412 8.238323 26 27 28 29 30 26 H 0.000000 27 H 1.782043 0.000000 28 H 2.483574 3.065595 0.000000 29 H 2.573767 2.740960 2.830362 0.000000 30 H 3.756821 2.562675 3.758405 2.423257 0.000000 31 H 4.975168 4.416726 3.194528 3.786943 3.052981 32 H 4.081393 2.641226 3.997248 4.680116 3.222149 33 H 3.768078 4.455131 2.528889 2.278411 4.051472 34 H 5.729990 4.778843 5.127761 3.670126 2.240016 35 H 4.565933 4.424612 4.782192 6.636978 6.436029 36 H 4.384812 3.406017 5.778991 6.134208 5.416257 31 32 33 34 35 31 H 0.000000 32 H 3.997275 0.000000 33 H 3.536847 5.853098 0.000000 34 H 3.068533 4.977311 4.536889 0.000000 35 H 6.614338 3.868335 7.270499 8.403068 0.000000 36 H 7.073876 3.372512 7.733463 7.567341 3.402382 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141612 -2.642103 -0.295708 2 6 0 3.360189 1.076668 0.700084 3 6 0 -2.282609 0.965490 -0.376477 4 6 0 3.236245 -0.982020 0.142871 5 6 0 1.935030 -0.520012 0.222945 6 6 0 3.500713 -2.379335 -0.211436 7 6 0 -1.381013 1.918006 0.391033 8 6 0 -0.753734 3.027791 -0.494523 9 6 0 0.638267 2.443920 -0.769282 10 6 0 0.943265 1.797918 0.596881 11 7 0 0.849708 -1.323209 -0.009859 12 7 0 2.315071 -3.157614 -0.411165 13 7 0 4.114506 0.043756 0.444644 14 7 0 1.995138 0.804697 0.582693 15 8 0 -0.576227 4.232348 0.226826 16 8 0 1.560246 3.415610 -1.180638 17 8 0 -4.042271 -2.021541 1.296845 18 8 0 -2.260936 -2.202617 -0.569471 19 8 0 4.603367 -2.879152 -0.335517 20 8 0 -4.575575 -1.088050 -1.055134 21 8 0 -0.279813 1.177080 0.968949 22 8 0 -2.740513 -0.044259 0.545369 23 15 0 -3.530039 -1.317017 -0.045832 24 1 0 0.256999 -3.261190 -0.433761 25 1 0 3.701015 2.061882 0.990556 26 1 0 -3.148292 1.499307 -0.782704 27 1 0 -1.738712 0.493588 -1.203763 28 1 0 -1.950794 2.369673 1.211438 29 1 0 -1.319134 3.193463 -1.421682 30 1 0 0.534865 1.635580 -1.510367 31 1 0 1.235245 2.582166 1.306393 32 1 0 -0.092956 -1.021998 0.200004 33 1 0 -1.435484 4.674063 0.306162 34 1 0 2.341884 2.959189 -1.530700 35 1 0 -3.347706 -2.141321 1.965714 36 1 0 -2.541328 -2.815846 -1.270174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2956639 0.1849641 0.1219946 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.4778496164 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06670326 A.U. after 11 cycles Convg = 0.8750D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001003330 RMS 0.000186746 Step number 14 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.22D-01 RLast= 1.71D-01 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00329 0.00416 0.00599 0.01162 0.01336 Eigenvalues --- 0.01356 0.01387 0.01962 0.02265 0.02334 Eigenvalues --- 0.02359 0.02392 0.02604 0.02697 0.02840 Eigenvalues --- 0.02868 0.02977 0.03074 0.03732 0.04103 Eigenvalues --- 0.04443 0.05257 0.05295 0.05456 0.05522 Eigenvalues --- 0.05534 0.05610 0.05674 0.05725 0.05985 Eigenvalues --- 0.06291 0.07284 0.07754 0.08248 0.08893 Eigenvalues --- 0.10217 0.11718 0.12899 0.14092 0.14245 Eigenvalues --- 0.14454 0.15581 0.15598 0.15944 0.16001 Eigenvalues --- 0.16014 0.16021 0.16081 0.16307 0.17308 Eigenvalues --- 0.17955 0.20005 0.20890 0.21341 0.22027 Eigenvalues --- 0.22590 0.22973 0.23732 0.24338 0.24936 Eigenvalues --- 0.24995 0.25018 0.25057 0.25366 0.27396 Eigenvalues --- 0.27456 0.28974 0.31271 0.34028 0.34118 Eigenvalues --- 0.34158 0.34203 0.34218 0.34288 0.38980 Eigenvalues --- 0.39014 0.39986 0.41150 0.41565 0.42468 Eigenvalues --- 0.44301 0.45887 0.49649 0.50147 0.50672 Eigenvalues --- 0.51129 0.51556 0.51968 0.54592 0.55771 Eigenvalues --- 0.56604 0.59597 0.60722 0.62885 0.65525 Eigenvalues --- 0.72752 0.77238 0.81874 0.94770 0.95901 Eigenvalues --- 1.00647 1.042731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.359 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05340 0.29557 -0.21778 -0.18816 0.02362 DIIS coeff's: 0.06605 -0.03562 0.00293 Cosine: 0.951 > 0.500 Length: 0.881 GDIIS step was calculated using 8 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01247327 RMS(Int)= 0.00011073 Iteration 2 RMS(Cart)= 0.00013965 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60919 0.00018 0.00026 0.00025 0.00051 2.60971 R2 2.43187 -0.00003 -0.00009 -0.00006 -0.00014 2.43172 R3 2.05700 0.00034 0.00041 0.00016 0.00057 2.05756 R4 2.46474 0.00014 -0.00047 0.00036 -0.00011 2.46462 R5 2.63961 0.00019 0.00021 0.00029 0.00049 2.64011 R6 2.04508 0.00016 0.00029 0.00011 0.00040 2.04549 R7 2.87166 -0.00026 0.00072 -0.00086 -0.00014 2.87152 R8 2.72479 0.00001 0.00067 -0.00001 0.00066 2.72545 R9 2.06956 0.00004 -0.00020 0.00014 -0.00007 2.06950 R10 2.07261 -0.00001 0.00018 -0.00015 0.00003 2.07264 R11 2.61372 -0.00022 -0.00015 -0.00026 -0.00041 2.61331 R12 2.76957 0.00027 0.00060 0.00003 0.00063 2.77021 R13 2.61481 0.00028 0.00028 0.00020 0.00048 2.61529 R14 2.58916 0.00021 0.00025 0.00020 0.00045 2.58961 R15 2.59649 -0.00019 0.00092 -0.00045 0.00047 2.59696 R16 2.70657 0.00035 -0.00002 0.00046 0.00043 2.70700 R17 2.29977 -0.00009 -0.00009 -0.00011 -0.00020 2.29957 R18 2.93323 0.00020 0.00012 0.00011 0.00023 2.93346 R19 2.73560 -0.00019 -0.00010 0.00029 0.00018 2.73579 R20 2.07157 0.00001 -0.00006 -0.00002 -0.00008 2.07149 R21 2.89940 0.00011 0.00017 -0.00012 0.00005 2.89945 R22 2.67435 -0.00007 -0.00020 -0.00016 -0.00036 2.67399 R23 2.07590 0.00007 -0.00001 0.00017 0.00016 2.07607 R24 2.91333 0.00001 0.00027 -0.00004 0.00023 2.91356 R25 2.64794 -0.00005 -0.00048 0.00012 -0.00036 2.64758 R26 2.08154 -0.00004 0.00023 -0.00029 -0.00006 2.08148 R27 2.73399 -0.00010 0.00019 0.00025 0.00043 2.73442 R28 2.68567 -0.00022 0.00002 0.00001 0.00003 2.68570 R29 2.07328 -0.00004 0.00023 -0.00034 -0.00012 2.07317 R30 1.91169 0.00031 0.00020 0.00025 0.00045 1.91215 R31 1.83189 0.00001 -0.00005 0.00005 -0.00001 1.83189 R32 1.83393 -0.00002 -0.00002 -0.00003 -0.00005 1.83388 R33 3.02446 0.00092 -0.00049 0.00101 0.00052 3.02498 R34 1.83620 0.00043 0.00025 0.00041 0.00066 1.83686 R35 3.08732 -0.00034 0.00058 -0.00004 0.00054 3.08786 R36 1.83766 0.00042 0.00037 0.00034 0.00071 1.83837 R37 2.78006 0.00031 0.00005 0.00021 0.00026 2.78031 R38 3.04286 0.00100 0.00002 0.00133 0.00135 3.04420 A1 2.20682 -0.00006 0.00033 -0.00016 0.00017 2.20699 A2 1.97983 0.00000 -0.00054 0.00008 -0.00046 1.97937 A3 2.09652 0.00006 0.00021 0.00008 0.00029 2.09681 A4 1.97635 -0.00019 0.00028 -0.00023 0.00004 1.97639 A5 2.20357 0.00015 0.00012 0.00032 0.00043 2.20400 A6 2.10317 0.00004 -0.00039 -0.00008 -0.00048 2.10269 A7 1.88017 -0.00035 -0.00076 -0.00010 -0.00086 1.87931 A8 1.92922 0.00029 0.00217 -0.00028 0.00189 1.93111 A9 1.93525 -0.00018 -0.00091 -0.00015 -0.00106 1.93419 A10 1.90441 0.00011 -0.00000 0.00003 0.00002 1.90444 A11 1.91603 0.00017 -0.00028 0.00041 0.00012 1.91615 A12 1.89856 -0.00003 -0.00021 0.00011 -0.00011 1.89846 A13 2.09697 -0.00008 0.00029 -0.00005 0.00024 2.09721 A14 1.91440 -0.00003 0.00008 0.00008 0.00015 1.91454 A15 2.27179 0.00011 -0.00036 -0.00003 -0.00038 2.27141 A16 2.14072 0.00018 -0.00021 0.00027 0.00006 2.14078 A17 1.87135 0.00011 -0.00009 0.00014 0.00005 1.87140 A18 2.27094 -0.00029 0.00030 -0.00039 -0.00010 2.27085 A19 1.98495 -0.00005 -0.00019 -0.00008 -0.00028 1.98467 A20 2.18917 0.00002 0.00001 0.00013 0.00013 2.18930 A21 2.10907 0.00003 0.00020 -0.00005 0.00015 2.10922 A22 1.98207 0.00016 0.00085 -0.00100 -0.00015 1.98192 A23 1.90937 -0.00051 -0.00166 0.00043 -0.00123 1.90814 A24 1.90484 0.00027 0.00102 0.00085 0.00187 1.90671 A25 1.86115 0.00017 -0.00034 -0.00018 -0.00053 1.86062 A26 1.92030 -0.00018 -0.00025 0.00010 -0.00015 1.92015 A27 1.88336 0.00008 0.00030 -0.00019 0.00012 1.88348 A28 1.76882 -0.00024 0.00027 -0.00120 -0.00093 1.76789 A29 1.94813 0.00008 -0.00020 0.00078 0.00058 1.94871 A30 1.96205 0.00005 -0.00041 -0.00031 -0.00072 1.96134 A31 1.87694 0.00023 0.00000 0.00073 0.00073 1.87767 A32 1.95326 -0.00008 -0.00030 -0.00026 -0.00055 1.95271 A33 1.94592 -0.00004 0.00060 0.00019 0.00078 1.94671 A34 1.75204 0.00002 0.00065 -0.00069 -0.00006 1.75199 A35 1.96669 0.00003 -0.00049 0.00032 -0.00017 1.96653 A36 1.89081 -0.00004 -0.00023 0.00072 0.00050 1.89131 A37 2.00485 0.00007 0.00020 0.00005 0.00026 2.00511 A38 1.88312 -0.00011 -0.00024 -0.00043 -0.00066 1.88246 A39 1.95320 0.00002 0.00012 -0.00001 0.00011 1.95331 A40 2.00734 -0.00012 -0.00078 -0.00022 -0.00098 2.00636 A41 1.81810 0.00009 0.00033 -0.00068 -0.00036 1.81774 A42 1.90307 0.00008 0.00040 0.00069 0.00109 1.90416 A43 1.90537 -0.00033 -0.00062 0.00040 -0.00021 1.90516 A44 1.87924 0.00023 0.00021 -0.00003 0.00018 1.87942 A45 1.95195 0.00004 0.00048 -0.00019 0.00029 1.95224 A46 2.01272 -0.00005 -0.00013 -0.00009 -0.00023 2.01249 A47 2.12277 0.00002 0.00042 -0.00110 -0.00070 2.12207 A48 2.12744 0.00005 -0.00077 0.00120 0.00043 2.12787 A49 2.12311 0.00006 -0.00011 0.00014 0.00003 2.12314 A50 1.83663 0.00001 0.00007 -0.00013 -0.00007 1.83656 A51 1.82604 0.00011 -0.00029 0.00014 -0.00017 1.82587 A52 2.18465 0.00033 0.00037 -0.00128 -0.00094 2.18371 A53 2.25576 -0.00044 -0.00068 0.00120 0.00050 2.25625 A54 1.89481 0.00016 0.00058 0.00053 0.00111 1.89592 A55 1.88568 -0.00006 0.00013 -0.00033 -0.00020 1.88548 A56 1.98556 0.00006 0.00003 0.00009 0.00013 1.98569 A57 1.92709 -0.00000 -0.00130 -0.00024 -0.00155 1.92554 A58 1.90345 -0.00006 0.00113 -0.00038 0.00073 1.90418 A59 2.06520 0.00043 -0.00012 0.00054 0.00042 2.06562 A60 1.85343 -0.00018 -0.00026 -0.00064 -0.00090 1.85253 A61 2.00051 0.00007 0.00052 0.00066 0.00118 2.00169 A62 1.76895 -0.00009 -0.00052 -0.00022 -0.00074 1.76821 A63 2.00044 0.00018 -0.00040 -0.00026 -0.00067 1.99977 A64 1.73682 -0.00005 0.00032 0.00087 0.00119 1.73800 A65 2.06843 0.00001 0.00027 -0.00043 -0.00017 2.06826 D1 -0.04987 0.00004 -0.00078 0.00047 -0.00030 -0.05018 D2 -2.98033 -0.00004 0.00191 0.00026 0.00217 -2.97816 D3 3.09903 0.00004 -0.00063 -0.00034 -0.00098 3.09805 D4 0.16857 -0.00004 0.00205 -0.00056 0.00150 0.17007 D5 0.02873 0.00001 0.00000 0.00081 0.00081 0.02954 D6 -3.12062 0.00001 -0.00015 0.00167 0.00153 -3.11909 D7 -0.00295 0.00010 0.00172 -0.00038 0.00134 -0.00161 D8 3.12446 0.00004 0.00022 0.00012 0.00034 3.12480 D9 0.00058 -0.00009 -0.00193 0.00097 -0.00096 -0.00038 D10 -2.96034 -0.00001 0.00167 0.00051 0.00220 -2.95814 D11 -3.12774 -0.00004 -0.00054 0.00050 -0.00003 -3.12777 D12 0.19454 0.00004 0.00307 0.00005 0.00312 0.19766 D13 3.09292 -0.00009 -0.00176 0.00555 0.00378 3.09670 D14 1.01609 -0.00005 -0.00073 0.00612 0.00540 1.02149 D15 -1.04092 -0.00001 -0.00074 0.00561 0.00488 -1.03604 D16 -1.11099 -0.00000 -0.00098 0.00536 0.00437 -1.10661 D17 3.09537 0.00003 0.00005 0.00594 0.00599 3.10136 D18 1.03836 0.00007 0.00005 0.00542 0.00547 1.04383 D19 0.99598 0.00004 -0.00040 0.00520 0.00479 1.00078 D20 -1.08084 0.00007 0.00063 0.00578 0.00641 -1.07443 D21 -3.13786 0.00011 0.00062 0.00527 0.00589 -3.13197 D22 -2.97849 0.00050 -0.00159 0.00265 0.00106 -2.97743 D23 1.20966 0.00029 -0.00375 0.00303 -0.00072 1.20894 D24 -0.86946 0.00017 -0.00332 0.00264 -0.00068 -0.87014 D25 0.00726 -0.00002 0.00023 0.00045 0.00068 0.00794 D26 3.13101 0.00002 0.00009 0.00118 0.00128 3.13229 D27 -3.12771 -0.00002 -0.00019 0.00024 0.00005 -3.12766 D28 -0.00396 0.00001 -0.00033 0.00098 0.00065 -0.00331 D29 -0.02829 0.00006 -0.00094 0.00076 -0.00018 -0.02847 D30 3.11414 0.00002 -0.00159 0.00089 -0.00070 3.11343 D31 3.10515 0.00007 -0.00042 0.00102 0.00059 3.10574 D32 -0.03562 0.00003 -0.00107 0.00115 0.00007 -0.03555 D33 0.00422 -0.00007 -0.00084 -0.00037 -0.00121 0.00301 D34 -3.12988 -0.00008 -0.00131 -0.00061 -0.00192 -3.13180 D35 0.02985 -0.00004 0.00062 -0.00108 -0.00046 0.02939 D36 2.95969 0.00004 -0.00195 -0.00116 -0.00310 2.95659 D37 -3.08945 -0.00009 0.00079 -0.00200 -0.00122 -3.09067 D38 -0.15962 -0.00001 -0.00177 -0.00209 -0.00385 -0.16347 D39 0.00208 0.00005 0.00127 -0.00113 0.00014 0.00222 D40 2.95284 0.00007 -0.00241 -0.00101 -0.00341 2.94943 D41 3.12403 0.00009 0.00111 -0.00031 0.00080 3.12483 D42 -0.20840 0.00012 -0.00257 -0.00019 -0.00275 -0.21114 D43 0.01179 -0.00006 0.00084 -0.00137 -0.00053 0.01127 D44 -3.13059 -0.00002 0.00146 -0.00149 -0.00003 -3.13062 D45 -1.71670 0.00044 0.00300 0.00391 0.00691 -1.70979 D46 2.57305 0.00028 0.00294 0.00339 0.00633 2.57937 D47 0.37140 0.00024 0.00262 0.00276 0.00538 0.37678 D48 0.38755 0.00002 0.00122 0.00372 0.00493 0.39248 D49 -1.60590 -0.00014 0.00116 0.00320 0.00435 -1.60155 D50 2.47564 -0.00018 0.00084 0.00257 0.00340 2.47904 D51 2.42565 0.00012 0.00126 0.00344 0.00470 2.43034 D52 0.43220 -0.00005 0.00120 0.00292 0.00412 0.43632 D53 -1.76944 -0.00009 0.00088 0.00229 0.00317 -1.76628 D54 2.22672 -0.00005 -0.00318 -0.00313 -0.00631 2.22040 D55 0.07647 -0.00005 -0.00302 -0.00206 -0.00509 0.07138 D56 -1.98605 0.00003 -0.00270 -0.00199 -0.00469 -1.99075 D57 -0.66201 0.00005 0.00077 -0.00393 -0.00316 -0.66517 D58 -2.80324 -0.00006 0.00037 -0.00372 -0.00335 -2.80659 D59 1.30923 -0.00008 0.00072 -0.00446 -0.00375 1.30548 D60 1.38401 0.00011 0.00067 -0.00332 -0.00265 1.38135 D61 -0.75722 -0.00000 0.00027 -0.00311 -0.00284 -0.76006 D62 -2.92794 -0.00001 0.00062 -0.00385 -0.00324 -2.93118 D63 -2.75636 0.00016 0.00122 -0.00275 -0.00152 -2.75788 D64 1.38560 0.00005 0.00083 -0.00254 -0.00171 1.38389 D65 -0.78512 0.00004 0.00117 -0.00328 -0.00211 -0.78723 D66 -1.34603 -0.00004 -0.00191 0.00093 -0.00098 -1.34701 D67 3.01177 0.00008 -0.00213 0.00157 -0.00056 3.01121 D68 0.86443 0.00005 -0.00214 0.00128 -0.00086 0.86358 D69 2.82264 -0.00035 -0.00383 0.00293 -0.00090 2.82174 D70 0.73801 0.00007 -0.00287 0.00302 0.00015 0.73816 D71 -1.34830 -0.00007 -0.00380 0.00327 -0.00053 -1.34882 D72 -1.34632 -0.00026 -0.00390 0.00289 -0.00101 -1.34733 D73 2.85224 0.00016 -0.00294 0.00298 0.00004 2.85228 D74 0.76593 0.00002 -0.00387 0.00323 -0.00064 0.76529 D75 0.84550 -0.00027 -0.00378 0.00258 -0.00120 0.84430 D76 -1.23912 0.00014 -0.00282 0.00266 -0.00016 -1.23928 D77 2.95775 0.00001 -0.00375 0.00291 -0.00083 2.95692 D78 -2.91498 0.00003 0.00113 -0.00077 0.00035 -2.91463 D79 1.37597 -0.00007 0.00050 -0.00014 0.00037 1.37634 D80 -0.77896 0.00001 0.00057 0.00041 0.00097 -0.77799 D81 1.49333 0.00018 -0.00044 -0.00022 -0.00066 1.49267 D82 -1.42182 0.00019 0.00401 -0.00058 0.00343 -1.41838 D83 -2.75433 -0.00002 -0.00094 -0.00093 -0.00187 -2.75620 D84 0.61371 -0.00000 0.00351 -0.00129 0.00222 0.61593 D85 -0.63188 -0.00002 -0.00059 -0.00094 -0.00153 -0.63341 D86 2.73616 -0.00001 0.00386 -0.00130 0.00256 2.73872 D87 -0.51253 0.00001 0.00364 -0.00046 0.00319 -0.50935 D88 -2.66504 0.00028 0.00469 -0.00003 0.00467 -2.66036 D89 1.54034 0.00018 0.00454 -0.00013 0.00441 1.54475 D90 0.94635 -0.00000 0.00671 0.00354 0.01025 0.95660 D91 -3.10970 0.00015 0.00635 0.00316 0.00951 -3.10019 D92 -0.86046 0.00013 0.00662 0.00286 0.00948 -0.85098 D93 1.72400 0.00023 0.01545 0.00627 0.02173 1.74573 D94 -0.50318 0.00015 0.01527 0.00610 0.02138 -0.48181 D95 -2.72898 0.00007 0.01495 0.00617 0.02112 -2.70786 D96 -2.98782 0.00010 0.01157 0.00355 0.01511 -2.97271 D97 1.39666 0.00033 0.01188 0.00404 0.01592 1.41258 D98 -0.78268 0.00012 0.01199 0.00396 0.01595 -0.76674 Item Value Threshold Converged? Maximum Force 0.001003 0.002500 YES RMS Force 0.000187 0.001667 YES Maximum Displacement 0.071932 0.010000 NO RMS Displacement 0.012496 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443809 0.000000 3 C 4.963889 5.739014 0.000000 4 C 2.708482 2.136463 5.865265 0.000000 5 C 2.324438 2.193006 4.502483 1.382904 0.000000 6 C 2.375341 3.577300 6.671903 1.465930 2.469513 7 C 5.254229 4.825098 1.519542 5.456304 4.117764 8 C 5.980187 4.706422 2.569832 5.690500 4.508040 9 C 5.130509 3.380450 3.291895 4.392330 3.382295 10 C 4.534481 2.524175 3.467703 3.632179 2.549500 11 N 1.380998 3.545348 3.886585 2.415690 1.370365 12 N 1.286813 4.501203 6.164259 2.426922 2.739518 13 N 4.074659 1.304222 6.506620 1.383954 2.262249 14 N 3.658474 1.397084 4.380312 2.219559 1.374251 15 O 7.103648 5.066602 3.736486 6.458302 5.373927 16 O 6.133371 3.498269 4.622717 4.885310 4.193495 17 O 5.474097 8.058844 3.848849 7.456834 6.268510 18 O 3.418177 6.619747 3.186855 5.658451 4.575363 19 O 3.470177 4.274077 7.875103 2.387131 3.605329 20 O 5.939571 8.390994 3.147448 7.875112 6.634013 21 O 4.269457 3.651578 2.420976 4.209002 2.889546 22 O 4.740651 6.202627 1.442246 6.058782 4.706503 23 P 4.848327 7.325418 2.623311 6.766004 5.519582 24 H 1.088816 5.453397 4.921051 3.795416 3.280776 25 H 5.508162 1.082425 6.229691 3.194148 3.221240 26 H 5.968261 6.681799 1.095131 6.899856 5.550917 27 H 4.335041 5.458656 1.096793 5.341477 4.051458 28 H 6.077607 5.493328 2.146803 6.268431 4.942871 29 H 6.430228 5.555405 2.643063 6.371501 5.202852 30 H 4.482976 3.627703 3.100968 4.103428 3.096334 31 H 5.467020 2.673855 4.221610 4.250412 3.360593 32 H 2.096389 4.072750 3.005949 3.330154 2.089976 33 H 7.779503 6.007564 3.870141 7.336661 6.191917 34 H 5.856248 3.089686 5.159326 4.369880 3.915107 35 H 5.088938 7.568001 4.032366 6.959759 5.820503 36 H 3.776754 7.315677 3.895330 6.193001 5.220723 6 7 8 9 10 6 C 0.000000 7 C 6.529662 0.000000 8 C 6.883683 1.552318 0.000000 9 C 5.632882 2.386758 1.534323 0.000000 10 C 4.964837 2.337164 2.363013 1.541792 0.000000 11 N 2.861192 3.952844 4.661473 3.847388 3.182127 12 N 1.432484 6.327474 6.903031 5.854728 5.240726 13 N 2.584595 5.805756 5.785205 4.392960 3.627163 14 N 3.610983 3.559608 3.695509 2.520614 1.446993 15 O 7.778152 2.456208 1.415017 2.380780 2.892207 16 O 6.183064 3.655436 2.444251 1.401040 2.481516 17 O 7.717546 4.839283 6.286076 6.793916 6.327285 18 O 5.754321 4.328962 5.458327 5.489120 5.256178 19 O 1.216883 7.701993 7.972921 6.647498 6.011979 20 O 8.188822 4.615882 5.639125 6.288452 6.432548 21 O 5.325036 1.447716 2.406254 2.338416 1.421209 22 O 6.701847 2.391651 3.803312 4.394758 4.118786 23 P 7.099557 3.908644 5.176824 5.657238 5.486676 24 H 3.369345 5.491905 6.368918 5.726014 5.209869 25 H 4.606029 5.119650 4.793379 3.552013 2.797427 26 H 7.704403 2.163732 2.854840 3.895849 4.325806 27 H 6.036583 2.167199 2.810876 3.097006 3.475057 28 H 7.369344 1.096187 2.185458 3.261376 3.015983 29 H 7.462947 2.216996 1.098607 2.194885 3.337960 30 H 5.151438 2.711306 2.152274 1.101472 2.152176 31 H 5.662759 2.853270 2.721027 2.165101 1.097073 32 H 3.863843 3.214960 4.163909 3.674547 3.033054 33 H 8.623485 2.759614 1.954051 3.230414 3.743137 34 H 5.614123 4.316217 3.264804 1.935543 2.798618 35 H 7.227208 4.774174 6.283700 6.670085 5.994793 36 H 6.114060 5.147170 6.162185 6.160333 6.064135 11 12 13 14 15 11 N 0.000000 12 N 2.382166 0.000000 13 N 3.568894 3.771265 0.000000 14 N 2.488578 4.098114 2.256263 0.000000 15 O 5.739285 7.959135 6.291264 4.298948 0.000000 16 O 4.931213 6.656668 4.528835 3.180429 2.687421 17 O 5.123980 6.697225 8.471158 6.714687 7.227858 18 O 3.263462 4.653425 6.820555 5.328135 6.710305 19 O 4.076732 2.306628 3.064657 4.606510 8.813505 20 O 5.502081 7.187808 8.865708 7.012787 6.778518 21 O 2.914868 5.239640 4.568978 2.337386 3.155560 22 O 3.845801 6.008439 6.853120 4.808619 4.803981 23 P 4.367983 6.124594 7.770999 5.945231 6.294568 24 H 2.070620 2.061156 5.155628 4.537713 7.567271 25 H 4.538123 5.580081 2.131516 2.158103 4.856256 26 H 4.942344 7.172883 7.498484 5.360126 3.891040 27 H 3.362310 5.492718 6.079682 4.136506 4.170004 28 H 4.791476 7.167549 6.543644 4.293144 2.517132 29 H 5.204370 7.383131 6.549527 4.550206 2.085815 30 H 3.328772 5.223496 4.374173 2.682055 3.316769 31 H 4.140677 6.089435 3.934127 2.064398 2.677457 32 H 1.011866 3.276189 4.347932 2.801617 5.277411 33 H 6.425214 8.711860 7.228444 5.178351 0.969393 34 H 4.781098 6.212975 3.939048 3.037715 3.638242 35 H 4.739612 6.264658 7.949950 6.274703 7.157735 36 H 3.884345 4.905451 7.416106 6.071779 7.469410 16 17 18 19 20 16 O 0.000000 17 O 8.193462 0.000000 18 O 6.830511 2.585903 0.000000 19 O 7.037068 8.857874 6.879699 0.000000 20 O 7.595360 2.587371 2.614313 9.344540 0.000000 21 O 3.607775 4.957074 4.208448 6.482653 5.256122 22 O 5.780858 2.483747 2.478163 7.916385 2.649863 23 P 7.038634 1.600751 1.634026 8.273743 1.471279 24 H 6.841380 4.812397 2.707687 4.364781 5.299935 25 H 3.335677 8.770193 7.485667 5.195399 9.072352 26 H 5.092318 4.179289 3.827296 8.898707 2.964602 27 H 4.398555 4.232898 2.837620 7.214034 3.241235 28 H 4.377428 4.859145 4.919291 8.539088 4.900310 29 H 2.896584 6.478308 5.565525 8.546980 5.385243 30 H 2.080424 6.498188 4.850728 6.182876 5.785301 31 H 2.644109 7.012030 6.214537 6.624111 7.262296 32 H 4.934655 4.228656 2.571274 5.078807 4.633089 33 H 3.574671 7.249928 6.995887 9.690111 6.708942 34 H 0.970446 8.580381 6.988262 6.367110 8.006353 35 H 8.061412 0.972023 2.762755 8.349044 3.428053 36 H 7.453603 3.086521 0.972824 7.169280 2.671268 21 22 23 24 25 21 O 0.000000 22 O 2.780571 0.000000 23 P 4.220777 1.610923 0.000000 24 H 4.688074 4.498409 4.259087 0.000000 25 H 4.077542 6.790313 8.043240 6.498844 0.000000 26 H 3.376629 2.076987 2.936944 5.848870 7.092783 27 H 2.699733 2.086631 2.799500 4.305389 6.058417 28 H 2.067326 2.624255 4.203196 6.265516 5.668598 29 H 3.296040 4.045990 5.210297 6.715692 5.682194 30 H 2.648980 4.210720 5.226220 5.017382 4.055436 31 H 2.093858 4.827498 6.304462 6.176837 2.538805 32 H 2.339844 2.838097 3.448136 2.352870 4.953801 33 H 3.740711 4.903747 6.361855 8.146920 5.802617 34 H 4.036800 6.254186 7.407903 6.648528 3.001215 35 H 4.636187 2.600598 2.182117 4.511108 8.281963 36 H 5.097481 3.317072 2.172726 2.914433 8.217408 26 27 28 29 30 26 H 0.000000 27 H 1.781960 0.000000 28 H 2.488723 3.065955 0.000000 29 H 2.570805 2.746132 2.828768 0.000000 30 H 3.744376 2.550401 3.756561 2.423930 0.000000 31 H 4.977522 4.410851 3.200771 3.787944 3.053140 32 H 4.073171 2.629182 3.995798 4.682862 3.223014 33 H 3.777608 4.461342 2.530719 2.279612 4.052751 34 H 5.720422 4.767156 5.129390 3.668689 2.239454 35 H 4.557414 4.431782 4.768245 6.634438 6.445514 36 H 4.388185 3.408825 5.775746 6.142794 5.409021 31 32 33 34 35 31 H 0.000000 32 H 3.999669 0.000000 33 H 3.537203 5.854701 0.000000 34 H 3.069376 4.978878 4.538137 0.000000 35 H 6.623058 3.890871 7.259786 8.414237 0.000000 36 H 7.062906 3.349155 7.739470 7.556352 3.418224 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131998 -2.642101 -0.293305 2 6 0 3.359844 1.072134 0.700977 3 6 0 -2.275094 0.966787 -0.381921 4 6 0 3.230385 -0.986328 0.143795 5 6 0 1.930438 -0.521829 0.226260 6 6 0 3.491899 -2.383959 -0.212839 7 6 0 -1.379469 1.922376 0.388608 8 6 0 -0.748701 3.031036 -0.496092 9 6 0 0.641800 2.442723 -0.769114 10 6 0 0.944972 1.799775 0.599033 11 7 0 0.842894 -1.322745 -0.005431 12 7 0 2.304166 -3.159661 -0.411804 13 7 0 4.111509 0.037497 0.445012 14 7 0 1.993754 0.802940 0.586183 15 8 0 -0.569278 4.235324 0.224859 16 8 0 1.566001 3.410810 -1.183328 17 8 0 -4.067391 -1.998697 1.293555 18 8 0 -2.251003 -2.216343 -0.534082 19 8 0 4.593314 -2.885542 -0.339735 20 8 0 -4.547881 -1.094722 -1.082670 21 8 0 -0.279951 1.183225 0.972215 22 8 0 -2.740508 -0.038259 0.541848 23 15 0 -3.524870 -1.315469 -0.048561 24 1 0 0.245502 -3.259451 -0.429413 25 1 0 3.702835 2.056959 0.991015 26 1 0 -3.137507 1.497431 -0.799020 27 1 0 -1.723365 0.490702 -1.201612 28 1 0 -1.952739 2.375300 1.205827 29 1 0 -1.312602 3.196797 -1.424249 30 1 0 0.536781 1.632092 -1.507415 31 1 0 1.239595 2.584346 1.306999 32 1 0 -0.098958 -1.021062 0.208519 33 1 0 -1.426997 4.680248 0.302863 34 1 0 2.346268 2.951292 -1.532314 35 1 0 -3.388598 -2.105032 1.981132 36 1 0 -2.518273 -2.823857 -1.245334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2953856 0.1854261 0.1221796 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2280.0804084947 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06672574 A.U. after 10 cycles Convg = 0.9031D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000628269 RMS 0.000091680 Step number 15 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 5.69D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00370 0.00441 0.00540 0.01098 0.01324 Eigenvalues --- 0.01346 0.01396 0.01940 0.02262 0.02327 Eigenvalues --- 0.02358 0.02391 0.02595 0.02665 0.02790 Eigenvalues --- 0.02868 0.02975 0.03067 0.03723 0.04079 Eigenvalues --- 0.04382 0.05256 0.05294 0.05421 0.05504 Eigenvalues --- 0.05521 0.05605 0.05676 0.05718 0.05962 Eigenvalues --- 0.06282 0.07264 0.07717 0.08088 0.08813 Eigenvalues --- 0.10153 0.11718 0.12800 0.14012 0.14132 Eigenvalues --- 0.14423 0.15192 0.15557 0.15911 0.15998 Eigenvalues --- 0.16014 0.16024 0.16126 0.16362 0.17246 Eigenvalues --- 0.17935 0.19800 0.20891 0.21297 0.22000 Eigenvalues --- 0.22548 0.22805 0.23695 0.24284 0.24849 Eigenvalues --- 0.24966 0.24993 0.25070 0.25354 0.27372 Eigenvalues --- 0.27389 0.29462 0.32180 0.34035 0.34119 Eigenvalues --- 0.34157 0.34206 0.34240 0.34302 0.38778 Eigenvalues --- 0.39082 0.39801 0.40939 0.41905 0.42339 Eigenvalues --- 0.44295 0.45850 0.47072 0.50029 0.50543 Eigenvalues --- 0.51128 0.51557 0.51837 0.54540 0.55808 Eigenvalues --- 0.56506 0.59153 0.60685 0.62269 0.65441 Eigenvalues --- 0.70955 0.77234 0.81497 0.94014 0.95827 Eigenvalues --- 0.99941 1.022381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.316 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.25553 -0.11074 -0.34927 0.08779 0.12921 DIIS coeff's: -0.02860 -0.00395 0.00921 -0.00041 0.00698 DIIS coeff's: 0.00621 -0.00197 Cosine: 0.611 > 0.500 Length: 1.729 GDIIS step was calculated using 12 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00416547 RMS(Int)= 0.00001471 Iteration 2 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000995 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60971 0.00006 0.00018 0.00009 0.00026 2.60997 R2 2.43172 -0.00003 -0.00004 -0.00008 -0.00012 2.43161 R3 2.05756 0.00006 0.00024 0.00001 0.00025 2.05781 R4 2.46462 0.00008 -0.00005 0.00012 0.00007 2.46470 R5 2.64011 0.00006 0.00025 0.00003 0.00027 2.64038 R6 2.04549 0.00002 0.00017 -0.00005 0.00013 2.04561 R7 2.87152 -0.00014 -0.00059 0.00017 -0.00042 2.87110 R8 2.72545 -0.00019 0.00005 -0.00027 -0.00023 2.72522 R9 2.06950 0.00003 0.00002 0.00005 0.00007 2.06957 R10 2.07264 -0.00002 0.00002 -0.00008 -0.00006 2.07258 R11 2.61331 -0.00003 -0.00021 0.00005 -0.00016 2.61315 R12 2.77021 0.00002 0.00025 -0.00004 0.00021 2.77042 R13 2.61529 0.00003 0.00016 0.00001 0.00018 2.61547 R14 2.58961 0.00002 0.00016 -0.00004 0.00012 2.58974 R15 2.59696 -0.00026 0.00009 -0.00040 -0.00031 2.59664 R16 2.70700 0.00013 0.00012 0.00017 0.00029 2.70729 R17 2.29957 -0.00001 -0.00008 -0.00001 -0.00009 2.29948 R18 2.93346 0.00009 0.00016 0.00040 0.00058 2.93403 R19 2.73579 0.00002 0.00015 0.00002 0.00018 2.73597 R20 2.07149 0.00000 0.00002 -0.00003 -0.00001 2.07148 R21 2.89945 -0.00003 0.00004 -0.00004 -0.00001 2.89944 R22 2.67399 -0.00016 -0.00047 -0.00011 -0.00058 2.67342 R23 2.07607 0.00003 0.00014 -0.00002 0.00012 2.07618 R24 2.91356 0.00003 0.00025 -0.00003 0.00020 2.91376 R25 2.64758 0.00011 -0.00000 0.00016 0.00015 2.64773 R26 2.08148 -0.00005 -0.00013 -0.00003 -0.00016 2.08132 R27 2.73442 -0.00007 0.00018 -0.00014 0.00004 2.73446 R28 2.68570 -0.00000 0.00006 0.00000 0.00006 2.68576 R29 2.07317 -0.00004 -0.00012 -0.00002 -0.00013 2.07304 R30 1.91215 0.00009 0.00021 0.00003 0.00023 1.91238 R31 1.83189 -0.00001 -0.00002 0.00001 -0.00001 1.83188 R32 1.83388 0.00001 -0.00001 0.00002 0.00002 1.83389 R33 3.02498 0.00062 0.00026 0.00055 0.00080 3.02579 R34 1.83686 0.00011 0.00027 0.00004 0.00031 1.83717 R35 3.08786 -0.00058 -0.00008 -0.00052 -0.00060 3.08726 R36 1.83837 0.00009 0.00030 0.00001 0.00031 1.83868 R37 2.78031 0.00016 0.00013 0.00009 0.00023 2.78054 R38 3.04420 0.00063 0.00049 0.00063 0.00113 3.04533 A1 2.20699 -0.00000 0.00002 0.00010 0.00012 2.20711 A2 1.97937 0.00003 -0.00013 0.00019 0.00006 1.97943 A3 2.09681 -0.00002 0.00011 -0.00029 -0.00018 2.09663 A4 1.97639 -0.00007 0.00008 -0.00023 -0.00015 1.97624 A5 2.20400 0.00004 0.00020 0.00003 0.00023 2.20423 A6 2.10269 0.00003 -0.00029 0.00021 -0.00007 2.10262 A7 1.87931 -0.00004 -0.00021 0.00016 -0.00005 1.87927 A8 1.93111 0.00000 0.00017 0.00016 0.00032 1.93143 A9 1.93419 -0.00004 -0.00034 -0.00026 -0.00060 1.93358 A10 1.90444 0.00003 0.00017 -0.00015 0.00002 1.90446 A11 1.91615 0.00005 0.00002 0.00051 0.00054 1.91669 A12 1.89846 0.00000 0.00019 -0.00041 -0.00022 1.89824 A13 2.09721 -0.00003 0.00004 -0.00002 0.00002 2.09723 A14 1.91454 -0.00001 0.00016 -0.00016 -0.00000 1.91454 A15 2.27141 0.00004 -0.00019 0.00019 -0.00001 2.27140 A16 2.14078 0.00008 0.00015 0.00010 0.00024 2.14102 A17 1.87140 0.00006 0.00001 0.00010 0.00011 1.87152 A18 2.27085 -0.00014 -0.00015 -0.00020 -0.00035 2.27050 A19 1.98467 -0.00002 -0.00016 0.00000 -0.00015 1.98451 A20 2.18930 0.00001 0.00003 0.00008 0.00011 2.18941 A21 2.10922 0.00001 0.00012 -0.00008 0.00004 2.10926 A22 1.98192 -0.00001 -0.00041 0.00033 -0.00010 1.98182 A23 1.90814 -0.00006 -0.00040 0.00029 -0.00013 1.90801 A24 1.90671 0.00003 0.00079 -0.00042 0.00038 1.90709 A25 1.86062 0.00006 0.00009 0.00028 0.00041 1.86103 A26 1.92015 -0.00002 -0.00025 0.00001 -0.00024 1.91991 A27 1.88348 -0.00001 0.00017 -0.00050 -0.00035 1.88313 A28 1.76789 -0.00002 -0.00001 0.00025 0.00027 1.76816 A29 1.94871 0.00002 0.00024 0.00014 0.00037 1.94908 A30 1.96134 0.00002 -0.00023 -0.00006 -0.00030 1.96103 A31 1.87767 -0.00000 -0.00007 0.00011 0.00003 1.87771 A32 1.95271 0.00000 -0.00013 -0.00021 -0.00035 1.95236 A33 1.94671 -0.00002 0.00018 -0.00019 0.00000 1.94671 A34 1.75199 -0.00002 0.00030 0.00009 0.00041 1.75240 A35 1.96653 0.00001 -0.00015 0.00012 -0.00003 1.96650 A36 1.89131 -0.00001 0.00021 -0.00032 -0.00012 1.89120 A37 2.00511 0.00004 0.00022 0.00003 0.00024 2.00535 A38 1.88246 -0.00003 -0.00056 0.00005 -0.00052 1.88194 A39 1.95331 -0.00000 -0.00000 0.00001 0.00001 1.95332 A40 2.00636 -0.00003 -0.00024 -0.00024 -0.00049 2.00587 A41 1.81774 0.00009 -0.00002 0.00031 0.00031 1.81805 A42 1.90416 0.00001 0.00053 0.00006 0.00059 1.90475 A43 1.90516 -0.00012 -0.00040 -0.00004 -0.00045 1.90471 A44 1.87942 0.00005 0.00002 -0.00005 -0.00002 1.87940 A45 1.95224 0.00000 0.00010 -0.00003 0.00007 1.95231 A46 2.01249 -0.00005 -0.00016 -0.00011 -0.00026 2.01223 A47 2.12207 -0.00001 -0.00006 -0.00006 -0.00011 2.12196 A48 2.12787 0.00006 0.00020 0.00019 0.00040 2.12827 A49 2.12314 0.00001 0.00011 -0.00006 0.00005 2.12320 A50 1.83656 -0.00003 -0.00016 0.00013 -0.00002 1.83654 A51 1.82587 0.00006 -0.00011 0.00017 0.00007 1.82594 A52 2.18371 -0.00006 -0.00054 -0.00022 -0.00075 2.18296 A53 2.25625 0.00000 0.00057 0.00018 0.00076 2.25702 A54 1.89592 -0.00004 0.00006 -0.00003 0.00003 1.89595 A55 1.88548 0.00003 0.00017 -0.00004 0.00013 1.88561 A56 1.98569 0.00002 0.00003 -0.00002 0.00001 1.98570 A57 1.92554 -0.00001 -0.00034 -0.00031 -0.00065 1.92489 A58 1.90418 -0.00010 -0.00003 -0.00040 -0.00034 1.90385 A59 2.06562 0.00019 0.00034 0.00054 0.00087 2.06650 A60 1.85253 -0.00007 -0.00023 -0.00036 -0.00059 1.85195 A61 2.00169 0.00003 0.00035 0.00001 0.00035 2.00205 A62 1.76821 -0.00005 -0.00029 -0.00022 -0.00051 1.76769 A63 1.99977 0.00004 -0.00017 0.00024 0.00007 1.99984 A64 1.73800 0.00009 0.00042 0.00061 0.00102 1.73902 A65 2.06826 -0.00005 -0.00010 -0.00027 -0.00037 2.06789 D1 -0.05018 0.00000 0.00019 -0.00015 0.00003 -0.05014 D2 -2.97816 -0.00003 0.00009 -0.00025 -0.00015 -2.97831 D3 3.09805 0.00001 -0.00003 -0.00014 -0.00017 3.09788 D4 0.17007 -0.00002 -0.00013 -0.00024 -0.00036 0.16971 D5 0.02954 0.00002 0.00022 0.00095 0.00117 0.03071 D6 -3.11909 0.00002 0.00045 0.00094 0.00138 -3.11771 D7 -0.00161 0.00000 0.00015 -0.00026 -0.00011 -0.00171 D8 3.12480 -0.00000 -0.00001 -0.00009 -0.00011 3.12469 D9 -0.00038 -0.00001 -0.00006 -0.00008 -0.00014 -0.00052 D10 -2.95814 -0.00003 0.00009 -0.00075 -0.00066 -2.95880 D11 -3.12777 -0.00001 0.00009 -0.00023 -0.00014 -3.12791 D12 0.19766 -0.00002 0.00024 -0.00090 -0.00067 0.19699 D13 3.09670 0.00002 0.00153 0.00038 0.00193 3.09863 D14 1.02149 -0.00001 0.00196 -0.00038 0.00156 1.02305 D15 -1.03604 0.00001 0.00152 0.00031 0.00183 -1.03421 D16 -1.10661 0.00003 0.00170 0.00039 0.00211 -1.10451 D17 3.10136 -0.00001 0.00213 -0.00037 0.00174 3.10310 D18 1.04383 0.00002 0.00169 0.00032 0.00201 1.04584 D19 1.00078 0.00000 0.00182 -0.00019 0.00165 1.00243 D20 -1.07443 -0.00003 0.00225 -0.00095 0.00128 -1.07315 D21 -3.13197 -0.00000 0.00182 -0.00027 0.00155 -3.13041 D22 -2.97743 0.00012 -0.00016 0.00356 0.00340 -2.97403 D23 1.20894 0.00013 -0.00033 0.00336 0.00303 1.21197 D24 -0.87014 0.00008 -0.00068 0.00364 0.00295 -0.86718 D25 0.00794 -0.00000 0.00013 0.00021 0.00034 0.00828 D26 3.13229 0.00000 0.00056 -0.00002 0.00053 3.13282 D27 -3.12766 -0.00002 -0.00027 -0.00033 -0.00059 -3.12826 D28 -0.00331 -0.00002 0.00016 -0.00056 -0.00041 -0.00372 D29 -0.02847 0.00002 0.00025 0.00051 0.00076 -0.02771 D30 3.11343 0.00002 0.00017 0.00090 0.00108 3.11451 D31 3.10574 0.00004 0.00074 0.00117 0.00192 3.10766 D32 -0.03555 0.00004 0.00066 0.00157 0.00223 -0.03331 D33 0.00301 0.00001 -0.00019 0.00050 0.00032 0.00333 D34 -3.13180 -0.00001 -0.00064 -0.00010 -0.00075 -3.13254 D35 0.02939 -0.00001 -0.00035 -0.00044 -0.00078 0.02861 D36 2.95659 0.00001 -0.00030 -0.00037 -0.00067 2.95592 D37 -3.09067 -0.00002 -0.00088 -0.00014 -0.00103 -3.09169 D38 -0.16347 0.00000 -0.00083 -0.00008 -0.00091 -0.16438 D39 0.00222 0.00002 -0.00006 0.00039 0.00032 0.00254 D40 2.94943 0.00003 -0.00038 0.00103 0.00065 2.95008 D41 3.12483 0.00002 0.00041 0.00013 0.00054 3.12537 D42 -0.21114 0.00003 0.00010 0.00078 0.00087 -0.21027 D43 0.01127 -0.00003 -0.00042 -0.00106 -0.00148 0.00978 D44 -3.13062 -0.00003 -0.00035 -0.00144 -0.00178 -3.13240 D45 -1.70979 0.00001 0.00007 -0.00270 -0.00263 -1.71241 D46 2.57937 0.00002 0.00006 -0.00301 -0.00296 2.57642 D47 0.37678 0.00001 -0.00020 -0.00282 -0.00301 0.37377 D48 0.39248 -0.00002 -0.00061 -0.00195 -0.00256 0.38991 D49 -1.60155 -0.00001 -0.00062 -0.00227 -0.00289 -1.60444 D50 2.47904 -0.00002 -0.00088 -0.00208 -0.00295 2.47609 D51 2.43034 -0.00001 -0.00049 -0.00239 -0.00287 2.42747 D52 0.43632 -0.00000 -0.00050 -0.00270 -0.00320 0.43312 D53 -1.76628 -0.00001 -0.00075 -0.00251 -0.00326 -1.76954 D54 2.22040 0.00001 -0.00037 0.00267 0.00230 2.22270 D55 0.07138 0.00002 0.00030 0.00193 0.00224 0.07362 D56 -1.99075 0.00001 0.00045 0.00204 0.00248 -1.98826 D57 -0.66517 0.00004 0.00066 0.00134 0.00199 -0.66318 D58 -2.80659 0.00000 0.00028 0.00119 0.00147 -2.80512 D59 1.30548 0.00000 0.00023 0.00133 0.00156 1.30704 D60 1.38135 0.00005 0.00089 0.00166 0.00254 1.38390 D61 -0.76006 0.00001 0.00051 0.00150 0.00202 -0.75804 D62 -2.93118 0.00001 0.00047 0.00164 0.00211 -2.92906 D63 -2.75788 0.00003 0.00099 0.00137 0.00235 -2.75553 D64 1.38389 -0.00000 0.00061 0.00122 0.00183 1.38571 D65 -0.78723 -0.00001 0.00057 0.00135 0.00192 -0.78531 D66 -1.34701 0.00002 0.00043 0.00229 0.00274 -1.34427 D67 3.01121 0.00003 0.00037 0.00187 0.00222 3.01343 D68 0.86358 0.00004 0.00046 0.00217 0.00263 0.86621 D69 2.82174 -0.00007 -0.00114 -0.00004 -0.00117 2.82057 D70 0.73816 0.00003 -0.00050 -0.00006 -0.00055 0.73761 D71 -1.34882 -0.00002 -0.00087 -0.00022 -0.00109 -1.34991 D72 -1.34733 -0.00005 -0.00101 0.00019 -0.00082 -1.34815 D73 2.85228 0.00006 -0.00037 0.00016 -0.00020 2.85208 D74 0.76529 0.00000 -0.00074 0.00000 -0.00074 0.76456 D75 0.84430 -0.00005 -0.00130 0.00026 -0.00104 0.84325 D76 -1.23928 0.00006 -0.00067 0.00024 -0.00043 -1.23971 D77 2.95692 0.00000 -0.00104 0.00008 -0.00096 2.95596 D78 -2.91463 -0.00001 -0.00019 -0.00087 -0.00106 -2.91568 D79 1.37634 -0.00002 -0.00062 -0.00110 -0.00173 1.37461 D80 -0.77799 -0.00001 -0.00003 -0.00120 -0.00122 -0.77922 D81 1.49267 0.00001 0.00043 -0.00212 -0.00170 1.49098 D82 -1.41838 -0.00002 0.00072 -0.00293 -0.00222 -1.42060 D83 -2.75620 0.00002 -0.00002 -0.00191 -0.00192 -2.75813 D84 0.61593 -0.00001 0.00027 -0.00273 -0.00245 0.61348 D85 -0.63341 -0.00002 -0.00012 -0.00200 -0.00212 -0.63553 D86 2.73872 -0.00005 0.00017 -0.00282 -0.00264 2.73608 D87 -0.50935 -0.00002 0.00019 -0.00116 -0.00098 -0.51033 D88 -2.66036 0.00003 0.00070 -0.00103 -0.00034 -2.66070 D89 1.54475 0.00005 0.00086 -0.00092 -0.00006 1.54469 D90 0.95660 0.00007 0.00237 0.00188 0.00425 0.96085 D91 -3.10019 0.00010 0.00221 0.00191 0.00413 -3.09606 D92 -0.85098 0.00001 0.00209 0.00140 0.00349 -0.84749 D93 1.74573 0.00008 0.00500 0.00226 0.00727 1.75299 D94 -0.48181 0.00006 0.00485 0.00237 0.00722 -0.47459 D95 -2.70786 0.00004 0.00477 0.00215 0.00692 -2.70094 D96 -2.97271 0.00001 0.00298 0.00117 0.00415 -2.96856 D97 1.41258 0.00007 0.00318 0.00144 0.00462 1.41720 D98 -0.76674 -0.00002 0.00313 0.00082 0.00395 -0.76279 Item Value Threshold Converged? Maximum Force 0.000628 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.027139 0.010000 NO RMS Displacement 0.004168 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443914 0.000000 3 C 4.966146 5.739555 0.000000 4 C 2.708520 2.136551 5.866845 0.000000 5 C 2.324417 2.193047 4.504166 1.382820 0.000000 6 C 2.375459 3.577500 6.673923 1.466043 2.469552 7 C 5.254856 4.824627 1.519321 5.456421 4.118079 8 C 5.980833 4.705730 2.569825 5.690649 4.508556 9 C 5.132147 3.378830 3.293804 4.392699 3.383285 10 C 4.534836 2.523827 3.468325 3.632302 2.549828 11 N 1.381137 3.545405 3.888586 2.415834 1.370429 12 N 1.286750 4.501391 6.166242 2.427025 2.739472 13 N 4.074804 1.304261 6.507643 1.384047 2.262254 14 N 3.658256 1.397229 4.381008 2.219449 1.374084 15 O 7.105335 5.068084 3.735625 6.460123 5.375946 16 O 6.135794 3.496769 4.624609 4.886463 4.195177 17 O 5.485200 8.064762 3.849019 7.465522 6.276130 18 O 3.417950 6.619838 3.191903 5.658698 4.575465 19 O 3.470242 4.274311 7.877171 2.387257 3.605353 20 O 5.935611 8.388044 3.147155 7.871543 6.630864 21 O 4.268712 3.651505 2.420762 4.208513 2.889024 22 O 4.745497 6.204945 1.442126 6.062497 4.710081 23 P 4.850360 7.326099 2.624414 6.767409 5.520812 24 H 1.088946 5.453663 4.923740 3.795581 3.280949 25 H 5.508298 1.082493 6.229558 3.194349 3.221293 26 H 5.970477 6.681645 1.095167 6.900968 5.552218 27 H 4.336367 5.458795 1.096763 5.342553 4.052548 28 H 6.078031 5.491878 2.146883 6.267755 4.942442 29 H 6.429304 5.553708 2.642233 6.370306 5.202068 30 H 4.484858 3.624808 3.104495 4.102976 3.096827 31 H 5.466560 2.673720 4.221759 4.250029 3.360272 32 H 2.096555 4.073094 3.008396 3.330464 2.090361 33 H 7.779934 6.008592 3.867498 7.337661 6.192919 34 H 5.859275 3.086474 5.162213 4.370772 3.916734 35 H 5.106742 7.576256 4.031573 6.973029 5.831918 36 H 3.771878 7.311807 3.896762 6.189003 5.216577 6 7 8 9 10 6 C 0.000000 7 C 6.530071 0.000000 8 C 6.884020 1.552624 0.000000 9 C 5.633696 2.387258 1.534317 0.000000 10 C 4.965148 2.336989 2.363495 1.541898 0.000000 11 N 2.861510 3.953265 4.662202 3.849160 3.182407 12 N 1.432638 6.327888 6.903263 5.855745 5.240992 13 N 2.584778 5.805528 5.784734 4.392009 3.627018 14 N 3.610964 3.559370 3.695517 2.520326 1.447012 15 O 7.780002 2.456525 1.414712 2.380565 2.894316 16 O 6.184738 3.655707 2.444287 1.401121 2.481865 17 O 7.728177 4.839110 6.286256 6.797698 6.330111 18 O 5.754738 4.330560 5.462963 5.495602 5.256960 19 O 1.216834 7.702373 7.973317 6.648325 6.012277 20 O 8.184897 4.616190 5.638902 6.288295 6.431081 21 O 5.324596 1.447813 2.406946 2.338806 1.421241 22 O 6.706333 2.391334 3.803309 4.397100 4.120049 23 P 7.101500 3.908974 5.177750 5.659834 5.487105 24 H 3.369510 5.492932 6.370052 5.728312 5.210482 25 H 4.606368 5.118692 4.791993 3.549157 2.796668 26 H 7.706056 2.163797 2.854077 3.896795 4.326015 27 H 6.037974 2.166548 2.810945 3.099449 3.475521 28 H 7.369159 1.096180 2.185546 3.260797 3.014569 29 H 7.461750 2.217099 1.098668 2.194678 3.337893 30 H 5.151654 2.712542 2.152121 1.101388 2.151819 31 H 5.662456 2.853042 2.722564 2.165581 1.097003 32 H 3.864233 3.215889 4.165395 3.677199 3.033732 33 H 8.624434 2.758665 1.953799 3.230351 3.744275 34 H 5.615874 4.316718 3.264997 1.935708 2.798295 35 H 7.243870 4.771897 6.282516 6.674052 5.997656 36 H 6.110198 5.145859 6.162988 6.162365 6.061379 11 12 13 14 15 11 N 0.000000 12 N 2.382308 0.000000 13 N 3.569060 3.771505 0.000000 14 N 2.488283 4.097958 2.256302 0.000000 15 O 5.741029 7.960689 6.292795 4.300959 0.000000 16 O 4.933668 6.658538 4.528252 3.180764 2.686427 17 O 5.132464 6.708880 8.478883 6.719829 7.226618 18 O 3.263230 4.653382 6.820840 5.327856 6.713507 19 O 4.077018 2.306753 3.064879 4.606530 8.815429 20 O 5.498608 7.183419 8.862331 7.009936 6.778404 21 O 2.913831 5.239001 4.568784 2.337052 3.157995 22 O 3.849876 6.013204 6.856247 4.810790 4.803158 23 P 4.369342 6.126602 7.772150 5.945632 6.294759 24 H 2.070888 2.061102 5.155910 4.537673 7.569145 25 H 4.538128 5.580371 2.131731 2.158246 4.857176 26 H 4.944210 7.174662 7.498836 5.360347 3.888843 27 H 3.363577 5.493765 6.080248 4.136695 4.169529 28 H 4.791433 7.167729 6.542516 4.291999 2.516745 29 H 5.203742 7.381633 6.547821 4.549167 2.085599 30 H 3.330936 5.224258 4.371938 2.680713 3.316197 31 H 4.140107 6.089036 3.933884 2.064345 2.681446 32 H 1.011988 3.276366 4.348328 2.801682 5.279554 33 H 6.425683 8.712296 7.229467 5.179496 0.969387 34 H 4.784057 6.215275 3.937265 3.037252 3.637316 35 H 4.752869 6.283380 7.961328 6.281845 7.154236 36 H 3.879659 4.900968 7.412254 6.067602 7.469362 16 17 18 19 20 16 O 0.000000 17 O 8.197172 0.000000 18 O 6.838187 2.585415 0.000000 19 O 7.038845 8.868706 6.880240 0.000000 20 O 7.595577 2.588127 2.614197 9.340513 0.000000 21 O 3.608248 4.958664 4.206075 6.482188 5.254353 22 O 5.783017 2.484015 2.479441 7.920827 2.650190 23 P 7.041560 1.601177 1.633708 8.275717 1.471398 24 H 6.844453 4.824396 2.707083 4.364852 5.296139 25 H 3.332151 8.774877 7.485598 5.195828 9.069514 26 H 5.093116 4.178746 3.834549 8.900408 2.967185 27 H 4.401611 4.234418 2.845061 7.215626 3.237644 28 H 4.376162 4.857533 4.919387 8.538747 4.903401 29 H 2.897192 6.477355 5.571166 8.545917 5.384096 30 H 2.080436 6.504709 4.860473 6.183052 5.785582 31 H 2.644809 7.012682 6.213465 6.623797 7.261112 32 H 4.937720 4.235726 2.569844 5.079123 4.630282 33 H 3.574621 7.245205 6.997378 9.691232 6.708029 34 H 0.970455 8.586113 6.997368 6.368913 8.007099 35 H 8.065235 0.972188 2.764048 8.366058 3.428795 36 H 7.457012 3.089002 0.972986 7.165763 2.669040 21 22 23 24 25 21 O 0.000000 22 O 2.781076 0.000000 23 P 4.219936 1.611521 0.000000 24 H 4.687472 4.503607 4.261494 0.000000 25 H 4.077520 6.791818 8.043498 6.499126 0.000000 26 H 3.376687 2.076923 2.939565 5.851800 7.091829 27 H 2.698348 2.086890 2.800071 4.307088 6.058013 28 H 2.067152 2.623414 4.203865 6.266523 5.666562 29 H 3.295774 4.045101 5.210660 6.715332 5.680058 30 H 2.649167 4.215088 5.230715 5.020331 4.051429 31 H 2.093879 4.827431 6.303854 6.176532 2.538673 32 H 2.338975 2.842172 3.449156 2.353067 4.954050 33 H 3.741745 4.900415 6.360074 8.147409 5.803405 34 H 4.036932 6.257566 7.412010 6.652396 2.995213 35 H 4.637124 2.599287 2.182635 4.530482 8.288129 36 H 5.092337 3.316870 2.172108 2.909123 8.213554 26 27 28 29 30 26 H 0.000000 27 H 1.781827 0.000000 28 H 2.489882 3.065652 0.000000 29 H 2.569361 2.744973 2.829876 0.000000 30 H 3.746822 2.554583 3.757215 2.422893 0.000000 31 H 4.977547 4.411144 3.198721 3.789500 3.053048 32 H 4.075657 2.630828 3.996229 4.683183 3.226610 33 H 3.773766 4.459442 2.529260 2.280211 4.052368 34 H 5.722308 4.771448 5.128218 3.669451 2.239972 35 H 4.555105 4.434399 4.762234 6.632438 6.453379 36 H 4.392375 3.410835 5.774286 6.144219 5.413455 31 32 33 34 35 31 H 0.000000 32 H 3.999304 0.000000 33 H 3.540094 5.855375 0.000000 34 H 3.068721 4.982466 4.538088 0.000000 35 H 6.622453 3.901643 7.251924 8.420838 0.000000 36 H 7.059006 3.343916 7.738215 7.561072 3.423574 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133330 -2.642731 -0.294492 2 6 0 3.359674 1.072257 0.700812 3 6 0 -2.275598 0.967524 -0.383269 4 6 0 3.231077 -0.986498 0.144177 5 6 0 1.931016 -0.522519 0.226384 6 6 0 3.493248 -2.383992 -0.212976 7 6 0 -1.379208 1.921871 0.387474 8 6 0 -0.747991 3.030891 -0.496990 9 6 0 0.643509 2.444002 -0.767947 10 6 0 0.944875 1.799059 0.599780 11 7 0 0.843570 -1.323598 -0.005582 12 7 0 2.305621 -3.159709 -0.413620 13 7 0 4.111830 0.037898 0.444964 14 7 0 1.993604 0.802151 0.586162 15 8 0 -0.570897 4.235760 0.222967 16 8 0 1.567707 3.413345 -1.179494 17 8 0 -4.076583 -1.992282 1.293320 18 8 0 -2.250833 -2.221228 -0.522882 19 8 0 4.594789 -2.885477 -0.338689 20 8 0 -4.542250 -1.098116 -1.090380 21 8 0 -0.280220 1.181329 0.970557 22 8 0 -2.743350 -0.036233 0.540532 23 15 0 -3.525547 -1.315809 -0.049257 24 1 0 0.247061 -3.260614 -0.430696 25 1 0 3.702014 2.057443 0.990642 26 1 0 -3.136847 1.499126 -0.801647 27 1 0 -1.723494 0.490733 -1.202257 28 1 0 -1.951577 2.374894 1.205261 29 1 0 -1.310711 3.195238 -1.426188 30 1 0 0.540459 1.634145 -1.507250 31 1 0 1.238718 2.582105 1.309646 32 1 0 -0.098568 -1.022604 0.208658 33 1 0 -1.429581 4.678731 0.301376 34 1 0 2.349487 2.954947 -1.526590 35 1 0 -3.402485 -2.093140 1.986550 36 1 0 -2.514166 -2.827008 -1.237296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2953380 0.1853296 0.1221211 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.8024856568 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06673146 A.U. after 10 cycles Convg = 0.4453D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000440845 RMS 0.000051403 Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 2.33D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00365 0.00437 0.00574 0.00825 0.01274 Eigenvalues --- 0.01343 0.01404 0.01835 0.02266 0.02285 Eigenvalues --- 0.02356 0.02360 0.02429 0.02615 0.02725 Eigenvalues --- 0.02867 0.02974 0.03071 0.03715 0.04012 Eigenvalues --- 0.04352 0.05188 0.05277 0.05434 0.05480 Eigenvalues --- 0.05528 0.05601 0.05677 0.05708 0.05967 Eigenvalues --- 0.06302 0.07308 0.07759 0.08102 0.08767 Eigenvalues --- 0.10158 0.11689 0.12849 0.14053 0.14265 Eigenvalues --- 0.14533 0.15275 0.15561 0.15977 0.16004 Eigenvalues --- 0.16014 0.16043 0.16143 0.16441 0.17313 Eigenvalues --- 0.18133 0.19688 0.20723 0.21523 0.22017 Eigenvalues --- 0.22605 0.22805 0.23670 0.24337 0.24662 Eigenvalues --- 0.24930 0.24994 0.25142 0.25373 0.27387 Eigenvalues --- 0.27509 0.28834 0.32707 0.34050 0.34123 Eigenvalues --- 0.34168 0.34201 0.34239 0.34336 0.38744 Eigenvalues --- 0.39172 0.39898 0.41120 0.41677 0.43399 Eigenvalues --- 0.44300 0.46025 0.48780 0.50334 0.51126 Eigenvalues --- 0.51190 0.51457 0.51669 0.55247 0.55628 Eigenvalues --- 0.56612 0.58035 0.60693 0.62505 0.65330 Eigenvalues --- 0.70607 0.77228 0.81811 0.85870 0.95631 Eigenvalues --- 0.97084 1.025491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.303 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.69056 -0.53866 -0.21506 -0.00124 0.04871 DIIS coeff's: 0.02957 -0.00956 -0.02588 0.01367 0.00169 DIIS coeff's: 0.00268 0.00350 Cosine: 0.568 > 0.500 Length: 1.735 GDIIS step was calculated using 12 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00359794 RMS(Int)= 0.00000925 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000813 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60997 -0.00003 0.00016 -0.00006 0.00009 2.61006 R2 2.43161 0.00001 -0.00008 0.00004 -0.00005 2.43156 R3 2.05781 -0.00002 0.00013 -0.00004 0.00009 2.05790 R4 2.46470 0.00003 0.00017 -0.00006 0.00011 2.46481 R5 2.64038 -0.00001 0.00017 -0.00003 0.00014 2.64052 R6 2.04561 -0.00003 0.00005 -0.00006 -0.00001 2.04561 R7 2.87110 -0.00007 -0.00046 0.00007 -0.00039 2.87071 R8 2.72522 -0.00021 -0.00035 -0.00041 -0.00076 2.72447 R9 2.06957 0.00001 0.00011 -0.00003 0.00008 2.06964 R10 2.07258 0.00001 -0.00009 0.00013 0.00004 2.07262 R11 2.61315 0.00005 -0.00011 0.00024 0.00013 2.61328 R12 2.77042 -0.00006 0.00008 -0.00010 -0.00002 2.77040 R13 2.61547 -0.00006 0.00010 -0.00016 -0.00006 2.61541 R14 2.58974 -0.00003 0.00008 -0.00013 -0.00005 2.58968 R15 2.59664 -0.00015 -0.00042 -0.00015 -0.00057 2.59607 R16 2.70729 0.00005 0.00022 0.00003 0.00025 2.70754 R17 2.29948 0.00002 -0.00006 0.00004 -0.00002 2.29946 R18 2.93403 -0.00003 0.00052 -0.00016 0.00037 2.93440 R19 2.73597 -0.00002 0.00013 0.00005 0.00019 2.73616 R20 2.07148 0.00002 0.00001 0.00008 0.00009 2.07157 R21 2.89944 0.00000 0.00001 -0.00003 -0.00003 2.89941 R22 2.67342 0.00000 -0.00034 0.00003 -0.00032 2.67310 R23 2.07618 0.00001 0.00009 0.00002 0.00011 2.07629 R24 2.91376 -0.00003 0.00003 -0.00015 -0.00013 2.91363 R25 2.64773 0.00002 0.00015 -0.00006 0.00009 2.64783 R26 2.08132 0.00001 -0.00015 0.00010 -0.00005 2.08127 R27 2.73446 -0.00000 0.00000 0.00011 0.00011 2.73457 R28 2.68576 -0.00007 0.00000 -0.00011 -0.00011 2.68565 R29 2.07304 0.00001 -0.00014 0.00012 -0.00001 2.07302 R30 1.91238 -0.00002 0.00015 -0.00006 0.00009 1.91247 R31 1.83188 0.00001 0.00001 0.00001 0.00002 1.83190 R32 1.83389 0.00001 0.00001 0.00004 0.00005 1.83394 R33 3.02579 0.00031 0.00072 0.00025 0.00097 3.02676 R34 1.83717 -0.00004 0.00020 -0.00009 0.00011 1.83728 R35 3.08726 -0.00044 -0.00064 -0.00058 -0.00122 3.08604 R36 1.83868 -0.00005 0.00017 -0.00007 0.00010 1.83878 R37 2.78054 0.00001 0.00017 -0.00001 0.00016 2.78070 R38 3.04533 0.00022 0.00086 0.00020 0.00106 3.04639 A1 2.20711 -0.00001 0.00000 0.00007 0.00007 2.20718 A2 1.97943 0.00001 0.00017 0.00001 0.00019 1.97962 A3 2.09663 -0.00000 -0.00017 -0.00009 -0.00026 2.09637 A4 1.97624 -0.00001 -0.00021 0.00010 -0.00011 1.97613 A5 2.20423 -0.00001 0.00018 -0.00017 0.00001 2.20424 A6 2.10262 0.00002 0.00003 0.00005 0.00009 2.10271 A7 1.87927 0.00001 0.00007 0.00048 0.00055 1.87982 A8 1.93143 -0.00004 0.00003 -0.00079 -0.00076 1.93067 A9 1.93358 -0.00001 -0.00043 0.00023 -0.00020 1.93339 A10 1.90446 0.00004 0.00010 -0.00001 0.00009 1.90454 A11 1.91669 -0.00000 0.00042 0.00017 0.00060 1.91729 A12 1.89824 0.00001 -0.00018 -0.00007 -0.00025 1.89799 A13 2.09723 -0.00002 -0.00006 0.00002 -0.00004 2.09719 A14 1.91454 -0.00001 -0.00005 0.00001 -0.00004 1.91450 A15 2.27140 0.00003 0.00011 -0.00003 0.00008 2.27148 A16 2.14102 0.00002 0.00022 -0.00004 0.00017 2.14120 A17 1.87152 0.00001 0.00013 -0.00004 0.00009 1.87160 A18 2.27050 -0.00003 -0.00034 0.00009 -0.00025 2.27025 A19 1.98451 0.00001 -0.00006 0.00001 -0.00005 1.98446 A20 2.18941 0.00000 0.00009 -0.00001 0.00008 2.18949 A21 2.10926 -0.00001 -0.00003 -0.00000 -0.00003 2.10923 A22 1.98182 -0.00000 -0.00013 -0.00010 -0.00024 1.98158 A23 1.90801 -0.00004 0.00004 0.00001 0.00004 1.90805 A24 1.90709 0.00002 0.00031 0.00002 0.00033 1.90742 A25 1.86103 0.00003 0.00026 0.00002 0.00032 1.86134 A26 1.91991 -0.00001 -0.00020 -0.00026 -0.00047 1.91944 A27 1.88313 0.00000 -0.00029 0.00033 0.00003 1.88316 A28 1.76816 -0.00004 -0.00009 -0.00010 -0.00016 1.76800 A29 1.94908 0.00001 0.00045 -0.00000 0.00044 1.94952 A30 1.96103 0.00001 -0.00022 -0.00013 -0.00037 1.96066 A31 1.87771 0.00003 0.00030 0.00001 0.00029 1.87800 A32 1.95236 0.00000 -0.00035 0.00011 -0.00025 1.95210 A33 1.94671 -0.00001 -0.00006 0.00011 0.00005 1.94677 A34 1.75240 0.00001 0.00005 -0.00007 0.00001 1.75240 A35 1.96650 0.00000 0.00013 -0.00013 -0.00001 1.96649 A36 1.89120 -0.00000 -0.00004 0.00013 0.00009 1.89128 A37 2.00535 -0.00001 0.00016 -0.00010 0.00006 2.00541 A38 1.88194 0.00000 -0.00036 0.00018 -0.00019 1.88175 A39 1.95332 -0.00000 0.00003 -0.00000 0.00004 1.95335 A40 2.00587 0.00002 -0.00020 0.00013 -0.00008 2.00579 A41 1.81805 0.00000 -0.00013 -0.00027 -0.00038 1.81767 A42 1.90475 -0.00001 0.00038 -0.00001 0.00038 1.90513 A43 1.90471 -0.00005 -0.00010 0.00005 -0.00006 1.90465 A44 1.87940 0.00002 0.00004 0.00015 0.00019 1.87959 A45 1.95231 0.00002 0.00001 -0.00008 -0.00007 1.95224 A46 2.01223 0.00000 -0.00015 0.00001 -0.00013 2.01210 A47 2.12196 -0.00001 -0.00019 0.00036 0.00018 2.12214 A48 2.12827 0.00001 0.00047 -0.00021 0.00026 2.12853 A49 2.12320 -0.00000 0.00008 -0.00005 0.00002 2.12322 A50 1.83654 -0.00002 -0.00000 -0.00005 -0.00004 1.83650 A51 1.82594 0.00002 0.00011 -0.00002 0.00010 1.82604 A52 2.18296 0.00001 -0.00051 -0.00014 -0.00064 2.18232 A53 2.25702 -0.00003 0.00061 0.00031 0.00093 2.25795 A54 1.89595 -0.00003 0.00007 -0.00019 -0.00012 1.89583 A55 1.88561 -0.00002 -0.00007 -0.00015 -0.00022 1.88539 A56 1.98570 -0.00003 0.00001 -0.00022 -0.00021 1.98549 A57 1.92489 0.00001 -0.00020 0.00003 -0.00017 1.92472 A58 1.90385 -0.00001 -0.00057 -0.00015 -0.00066 1.90318 A59 2.06650 -0.00002 0.00080 -0.00026 0.00053 2.06703 A60 1.85195 0.00004 -0.00046 0.00046 0.00000 1.85195 A61 2.00205 0.00001 0.00015 0.00009 0.00023 2.00228 A62 1.76769 -0.00002 -0.00028 -0.00020 -0.00048 1.76722 A63 1.99984 -0.00002 0.00021 -0.00018 0.00003 1.99987 A64 1.73902 -0.00000 0.00068 -0.00007 0.00061 1.73964 A65 2.06789 -0.00001 -0.00033 -0.00006 -0.00039 2.06750 D1 -0.05014 0.00000 0.00035 0.00004 0.00039 -0.04975 D2 -2.97831 -0.00001 -0.00051 -0.00075 -0.00126 -2.97957 D3 3.09788 0.00001 0.00004 0.00057 0.00061 3.09849 D4 0.16971 -0.00001 -0.00082 -0.00021 -0.00103 0.16868 D5 0.03071 0.00001 0.00098 0.00020 0.00118 0.03189 D6 -3.11771 0.00000 0.00131 -0.00036 0.00095 -3.11676 D7 -0.00171 -0.00000 -0.00076 0.00130 0.00054 -0.00117 D8 3.12469 -0.00000 -0.00010 -0.00009 -0.00019 3.12450 D9 -0.00052 0.00000 0.00069 -0.00127 -0.00058 -0.00109 D10 -2.95880 -0.00001 -0.00068 -0.00208 -0.00276 -2.96156 D11 -3.12791 0.00000 0.00008 0.00004 0.00011 -3.12779 D12 0.19699 -0.00001 -0.00130 -0.00077 -0.00207 0.19493 D13 3.09863 -0.00002 0.00175 -0.00063 0.00113 3.09975 D14 1.02305 -0.00003 0.00148 -0.00060 0.00086 1.02390 D15 -1.03421 -0.00002 0.00162 -0.00102 0.00060 -1.03361 D16 -1.10451 0.00001 0.00193 -0.00081 0.00113 -1.10338 D17 3.10310 -0.00000 0.00165 -0.00078 0.00086 3.10396 D18 1.04584 0.00001 0.00180 -0.00120 0.00060 1.04644 D19 1.00243 -0.00001 0.00143 -0.00127 0.00017 1.00260 D20 -1.07315 -0.00002 0.00116 -0.00124 -0.00010 -1.07325 D21 -3.13041 -0.00001 0.00131 -0.00166 -0.00035 -3.13077 D22 -2.97403 0.00009 0.00306 0.00277 0.00583 -2.96820 D23 1.21197 0.00011 0.00293 0.00345 0.00638 1.21834 D24 -0.86718 0.00009 0.00284 0.00344 0.00628 -0.86091 D25 0.00828 -0.00001 0.00033 -0.00088 -0.00056 0.00772 D26 3.13282 -0.00000 0.00053 -0.00047 0.00006 3.13288 D27 -3.12826 -0.00000 -0.00033 -0.00034 -0.00067 -3.12892 D28 -0.00372 0.00000 -0.00013 0.00008 -0.00005 -0.00376 D29 -0.02771 0.00002 0.00091 0.00103 0.00194 -0.02577 D30 3.11451 0.00002 0.00102 0.00105 0.00207 3.11658 D31 3.10766 0.00001 0.00171 0.00036 0.00207 3.10973 D32 -0.03331 0.00001 0.00183 0.00037 0.00220 -0.03111 D33 0.00333 0.00000 0.00054 -0.00084 -0.00030 0.00303 D34 -3.13254 0.00001 -0.00020 -0.00022 -0.00042 -3.13297 D35 0.02861 -0.00000 -0.00098 0.00032 -0.00067 0.02794 D36 2.95592 0.00001 -0.00021 0.00118 0.00097 2.95690 D37 -3.09169 -0.00001 -0.00124 -0.00020 -0.00145 -3.09314 D38 -0.16438 0.00000 -0.00047 0.00066 0.00019 -0.16418 D39 0.00254 -0.00000 -0.00031 0.00066 0.00035 0.00289 D40 2.95008 0.00002 0.00097 0.00145 0.00243 2.95251 D41 3.12537 0.00000 -0.00008 0.00111 0.00104 3.12640 D42 -0.21027 0.00003 0.00120 0.00191 0.00311 -0.20716 D43 0.00978 -0.00002 -0.00154 -0.00071 -0.00225 0.00754 D44 -3.13240 -0.00002 -0.00165 -0.00073 -0.00237 -3.13478 D45 -1.71241 0.00003 -0.00224 -0.00042 -0.00266 -1.71507 D46 2.57642 0.00001 -0.00271 -0.00037 -0.00309 2.57333 D47 0.37377 0.00001 -0.00281 -0.00041 -0.00322 0.37055 D48 0.38991 0.00000 -0.00209 -0.00044 -0.00254 0.38737 D49 -1.60444 -0.00001 -0.00257 -0.00040 -0.00297 -1.60741 D50 2.47609 -0.00001 -0.00266 -0.00044 -0.00310 2.47299 D51 2.42747 0.00002 -0.00240 -0.00017 -0.00256 2.42491 D52 0.43312 0.00000 -0.00287 -0.00013 -0.00299 0.43013 D53 -1.76954 0.00000 -0.00297 -0.00017 -0.00313 -1.77266 D54 2.22270 -0.00001 0.00275 0.00088 0.00363 2.22633 D55 0.07362 -0.00000 0.00273 0.00097 0.00370 0.07732 D56 -1.98826 -0.00001 0.00297 0.00109 0.00406 -1.98420 D57 -0.66318 -0.00000 0.00080 -0.00023 0.00056 -0.66261 D58 -2.80512 0.00000 0.00051 -0.00001 0.00050 -2.80462 D59 1.30704 0.00000 0.00040 -0.00001 0.00039 1.30744 D60 1.38390 -0.00000 0.00138 -0.00027 0.00110 1.38500 D61 -0.75804 0.00000 0.00109 -0.00005 0.00103 -0.75701 D62 -2.92906 0.00000 0.00098 -0.00006 0.00093 -2.92814 D63 -2.75553 0.00000 0.00128 -0.00006 0.00121 -2.75433 D64 1.38571 0.00001 0.00099 0.00015 0.00114 1.38685 D65 -0.78531 0.00001 0.00088 0.00015 0.00103 -0.78428 D66 -1.34427 0.00001 0.00269 0.00217 0.00489 -1.33938 D67 3.01343 0.00004 0.00242 0.00229 0.00470 3.01813 D68 0.86621 0.00002 0.00270 0.00208 0.00478 0.87099 D69 2.82057 -0.00002 0.00066 0.00077 0.00144 2.82201 D70 0.73761 0.00002 0.00099 0.00081 0.00181 0.73942 D71 -1.34991 0.00001 0.00087 0.00105 0.00192 -1.34799 D72 -1.34815 -0.00002 0.00093 0.00053 0.00146 -1.34669 D73 2.85208 0.00003 0.00126 0.00057 0.00184 2.85391 D74 0.76456 0.00002 0.00114 0.00081 0.00194 0.76650 D75 0.84325 -0.00002 0.00080 0.00060 0.00140 0.84465 D76 -1.23971 0.00002 0.00113 0.00064 0.00178 -1.23793 D77 2.95596 0.00001 0.00101 0.00088 0.00188 2.95784 D78 -2.91568 -0.00000 -0.00117 -0.00059 -0.00176 -2.91744 D79 1.37461 -0.00001 -0.00144 -0.00035 -0.00180 1.37281 D80 -0.77922 -0.00000 -0.00110 -0.00052 -0.00162 -0.78084 D81 1.49098 -0.00000 -0.00121 -0.00097 -0.00219 1.48879 D82 -1.42060 -0.00003 -0.00283 -0.00194 -0.00478 -1.42538 D83 -2.75813 -0.00002 -0.00158 -0.00119 -0.00276 -2.76089 D84 0.61348 -0.00004 -0.00319 -0.00216 -0.00535 0.60813 D85 -0.63553 -0.00001 -0.00161 -0.00116 -0.00277 -0.63830 D86 2.73608 -0.00004 -0.00322 -0.00213 -0.00535 2.73072 D87 -0.51033 -0.00001 -0.00224 -0.00110 -0.00335 -0.51368 D88 -2.66070 -0.00001 -0.00187 -0.00113 -0.00300 -2.66370 D89 1.54469 -0.00001 -0.00186 -0.00130 -0.00316 1.54153 D90 0.96085 0.00004 0.00170 0.00161 0.00330 0.96416 D91 -3.09606 0.00006 0.00172 0.00180 0.00351 -3.09255 D92 -0.84749 0.00004 0.00118 0.00163 0.00281 -0.84468 D93 1.75299 0.00005 0.00206 0.00207 0.00414 1.75713 D94 -0.47459 0.00001 0.00208 0.00172 0.00381 -0.47078 D95 -2.70094 0.00004 0.00189 0.00195 0.00384 -2.69711 D96 -2.96856 -0.00002 0.00048 0.00016 0.00064 -2.96791 D97 1.41720 -0.00005 0.00085 -0.00025 0.00059 1.41779 D98 -0.76279 -0.00002 0.00023 0.00007 0.00031 -0.76248 Item Value Threshold Converged? Maximum Force 0.000441 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.014383 0.010000 NO RMS Displacement 0.003598 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443830 0.000000 3 C 4.975174 5.742156 0.000000 4 C 2.708584 2.136538 5.873259 0.000000 5 C 2.324338 2.192953 4.510414 1.382887 0.000000 6 C 2.375570 3.577502 6.681837 1.466031 2.469571 7 C 5.258325 4.824305 1.519116 5.458313 4.120170 8 C 5.985072 4.704477 2.569615 5.692829 4.511080 9 C 5.135682 3.377306 3.295129 4.394875 3.385715 10 C 4.535105 2.523528 3.469378 3.632648 2.550171 11 N 1.381186 3.545255 3.896709 2.415982 1.370400 12 N 1.286724 4.501391 6.174927 2.427084 2.739404 13 N 4.074837 1.304321 6.512148 1.384017 2.262256 14 N 3.657864 1.397304 4.384158 2.219332 1.373783 15 O 7.108698 5.066923 3.734741 6.461618 5.377998 16 O 6.138829 3.493782 4.625782 4.887819 4.196851 17 O 5.492078 8.069301 3.849186 7.471669 6.281167 18 O 3.422557 6.619003 3.193240 5.660729 4.576049 19 O 3.470315 4.274427 7.885259 2.387285 3.605419 20 O 5.939909 8.387972 3.147565 7.873780 6.632679 21 O 4.267282 3.651757 2.420708 4.208003 2.888245 22 O 4.754452 6.209269 1.441725 6.069574 4.716683 23 P 4.856168 7.327754 2.624982 6.771365 5.523993 24 H 1.088991 5.453718 4.933555 3.795708 3.281025 25 H 5.508199 1.082489 6.230365 3.194331 3.221177 26 H 5.981207 6.683043 1.095208 6.907492 5.558503 27 H 4.348271 5.463287 1.096786 5.351800 4.061412 28 H 6.080195 5.489627 2.146980 6.267537 4.942644 29 H 6.434320 5.552190 2.641013 6.372880 5.204801 30 H 4.490184 3.623883 3.106815 4.106712 3.100620 31 H 5.465564 2.674107 4.220826 4.249694 3.359733 32 H 2.096741 4.073145 3.016367 3.330780 2.090523 33 H 7.782022 6.006603 3.863998 7.338113 6.193644 34 H 5.861657 3.081892 5.164037 4.371364 3.917521 35 H 5.115762 7.581605 4.030265 6.980783 5.837984 36 H 3.773591 7.307829 3.896320 6.187982 5.214084 6 7 8 9 10 6 C 0.000000 7 C 6.532686 0.000000 8 C 6.887303 1.552820 0.000000 9 C 5.636861 2.387247 1.534302 0.000000 10 C 4.965560 2.336475 2.363438 1.541829 0.000000 11 N 2.861710 3.956402 4.666084 3.852512 3.182636 12 N 1.432770 6.331026 6.907079 5.859040 5.241288 13 N 2.584786 5.806211 5.785044 4.392339 3.627095 14 N 3.610771 3.559794 3.695730 2.520250 1.447071 15 O 7.782272 2.456923 1.414545 2.380675 2.895198 16 O 6.187290 3.655702 2.444308 1.401170 2.481891 17 O 7.735255 4.839489 6.286578 6.798842 6.331301 18 O 5.758789 4.328433 5.461819 5.494333 5.253658 19 O 1.216822 7.704976 7.976810 6.651858 6.012809 20 O 8.188398 4.617370 5.639307 6.287552 6.430305 21 O 5.323740 1.447913 2.407467 2.338363 1.421185 22 O 6.714531 2.391327 3.803228 4.398517 4.121707 23 P 7.106726 3.909115 5.177769 5.659813 5.486681 24 H 3.369566 5.497058 6.375005 5.732200 5.210936 25 H 4.606382 5.117212 4.788818 3.545663 2.796007 26 H 7.714884 2.163099 2.852621 3.897205 4.326036 27 H 6.049048 2.166244 2.810533 3.101453 3.477788 28 H 7.369687 1.096226 2.185412 3.259818 3.012440 29 H 7.465835 2.217053 1.098725 2.194526 3.337575 30 H 5.156793 2.712755 2.152153 1.101361 2.151598 31 H 5.661891 2.850886 2.721708 2.165794 1.096996 32 H 3.864545 3.219150 4.169105 3.680003 3.033820 33 H 8.625708 2.756720 1.953580 3.230623 3.743518 34 H 5.617933 4.316499 3.265097 1.935622 2.797380 35 H 7.253125 4.769722 6.280806 6.674370 5.997936 36 H 6.111555 5.142211 6.159544 6.158015 6.055578 11 12 13 14 15 11 N 0.000000 12 N 2.382371 0.000000 13 N 3.569092 3.771594 0.000000 14 N 2.487839 4.097639 2.256336 0.000000 15 O 5.744195 7.963569 6.292669 4.301543 0.000000 16 O 4.936439 6.661283 4.527387 3.180004 2.686244 17 O 5.137619 6.716421 8.484606 6.723450 7.227010 18 O 3.264693 4.658445 6.821760 5.326141 6.712031 19 O 4.077226 2.306841 3.064977 4.606450 8.817717 20 O 5.501540 7.187558 8.863439 7.009934 6.779493 21 O 2.912268 5.237797 4.568745 2.337005 3.160457 22 O 3.857735 6.022071 6.862076 4.815032 4.802799 23 P 4.373443 6.132508 7.775138 5.946887 6.294972 24 H 2.071090 2.060967 5.156028 4.537456 7.573250 25 H 4.537924 5.580387 2.131787 2.158364 4.854203 26 H 4.953184 7.184937 7.502702 5.362676 3.885676 27 H 3.374600 5.505366 6.087207 4.141567 4.168798 28 H 4.793079 7.169314 6.541013 4.290717 2.516243 29 H 5.208108 7.386254 6.548214 4.549094 2.085534 30 H 3.335926 5.229409 4.373358 2.680946 3.316156 31 H 4.139094 6.088227 3.933963 2.064533 2.681713 32 H 1.012034 3.276580 4.348557 2.801445 5.282811 33 H 6.427395 8.714068 7.228524 5.178773 0.969398 34 H 4.786066 6.217443 3.935300 3.035209 3.637028 35 H 4.759158 6.293500 7.968431 6.285845 7.151915 36 H 3.878022 4.903459 7.410046 6.062900 7.465931 16 17 18 19 20 16 O 0.000000 17 O 8.198330 0.000000 18 O 6.837272 2.585304 0.000000 19 O 7.041926 8.875858 6.884824 0.000000 20 O 7.594889 2.588833 2.613739 9.344310 0.000000 21 O 3.608213 4.958900 4.200144 6.481374 5.252892 22 O 5.784310 2.484361 2.480012 7.929026 2.650447 23 P 7.041631 1.601691 1.633060 8.281145 1.471485 24 H 6.847961 4.831752 2.713585 4.364803 5.301715 25 H 3.326387 8.778795 7.483919 5.195975 9.068550 26 H 5.093161 4.180183 3.839548 8.909534 2.972216 27 H 4.403577 4.234245 2.846848 7.227068 3.233512 28 H 4.374915 4.858805 4.917865 8.538984 4.908011 29 H 2.897552 6.476590 5.570259 8.550466 5.383467 30 H 2.080482 6.506270 4.860213 6.188729 5.784121 31 H 2.645863 7.011992 6.208807 6.623337 7.259603 32 H 4.940041 4.240092 2.569392 5.079392 4.632996 33 H 3.575973 7.242061 6.994022 9.692652 6.707975 34 H 0.970480 8.587497 6.996648 6.371718 8.006179 35 H 8.065539 0.972246 2.765326 8.375445 3.429314 36 H 7.452884 3.090661 0.973039 7.167977 2.667560 21 22 23 24 25 21 O 0.000000 22 O 2.781891 0.000000 23 P 4.218240 1.612082 0.000000 24 H 4.686153 4.513194 4.268417 0.000000 25 H 4.078097 6.794866 8.044286 6.499173 0.000000 26 H 3.376366 2.076670 2.943209 5.864127 7.090813 27 H 2.698155 2.086983 2.798737 4.319307 6.060416 28 H 2.067298 2.623619 4.205798 6.269829 5.663207 29 H 3.295286 4.043807 5.209842 6.721189 5.676409 30 H 2.647610 4.217231 5.230842 5.025827 4.048459 31 H 2.093775 4.826925 6.302048 6.175622 2.539499 32 H 2.337260 2.850040 3.452701 2.353436 4.954019 33 H 3.741699 4.896504 6.357932 8.150232 5.799888 34 H 4.035798 6.259336 7.412145 6.655221 2.987649 35 H 4.636041 2.598145 2.183008 4.540115 8.292567 36 H 5.084566 3.316699 2.171438 2.913100 8.208758 26 27 28 29 30 26 H 0.000000 27 H 1.781717 0.000000 28 H 2.489598 3.065637 0.000000 29 H 2.567399 2.742502 2.830676 0.000000 30 H 3.748905 2.557627 3.757000 2.422421 0.000000 31 H 4.975151 4.411963 3.193943 3.788865 3.053184 32 H 4.084352 2.640925 3.998477 4.687115 3.230455 33 H 3.768141 4.456585 2.526014 2.281541 4.052617 34 H 5.723456 4.774502 5.126602 3.670188 2.240339 35 H 4.554082 4.434837 4.759148 6.629893 6.455002 36 H 4.396404 3.409192 5.772238 6.140816 5.409479 31 32 33 34 35 31 H 0.000000 32 H 3.998103 0.000000 33 H 3.538254 5.856908 0.000000 34 H 3.068975 4.983938 4.539312 0.000000 35 H 6.620112 3.906517 7.245205 8.421861 0.000000 36 H 7.052367 3.340767 7.733598 7.556911 3.427287 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140014 -2.643931 -0.292532 2 6 0 3.358691 1.077410 0.695760 3 6 0 -2.280476 0.967817 -0.381340 4 6 0 3.234502 -0.982768 0.143457 5 6 0 1.933389 -0.521603 0.225955 6 6 0 3.499516 -2.380285 -0.211450 7 6 0 -1.381613 1.919693 0.389175 8 6 0 -0.752297 3.030518 -0.494725 9 6 0 0.639476 2.445180 -0.767549 10 6 0 0.942264 1.798306 0.598873 11 7 0 0.847480 -1.325224 -0.004244 12 7 0 2.313322 -3.158416 -0.412166 13 7 0 4.113106 0.044218 0.441546 14 7 0 1.993114 0.803578 0.583179 15 8 0 -0.576046 4.235035 0.225699 16 8 0 1.562629 3.415948 -1.178250 17 8 0 -4.078557 -1.996004 1.291652 18 8 0 -2.248792 -2.222224 -0.520690 19 8 0 4.602020 -2.880097 -0.335258 20 8 0 -4.540445 -1.103761 -1.094269 21 8 0 -0.281550 1.177100 0.967855 22 8 0 -2.747769 -0.037109 0.540795 23 15 0 -3.525713 -1.319223 -0.050639 24 1 0 0.255124 -3.264030 -0.427985 25 1 0 3.698922 2.063935 0.983499 26 1 0 -3.141721 1.501833 -0.796747 27 1 0 -1.730609 0.492684 -1.202823 28 1 0 -1.951404 2.371654 1.209407 29 1 0 -1.316043 3.194682 -1.423399 30 1 0 0.536651 1.636317 -1.507928 31 1 0 1.234104 2.580381 1.310623 32 1 0 -0.095345 -1.025835 0.209443 33 1 0 -1.435996 4.674705 0.308817 34 1 0 2.345127 2.958527 -1.525085 35 1 0 -3.406286 -2.092377 1.987373 36 1 0 -2.508702 -2.826343 -1.237831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2953811 0.1851364 0.1220217 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.4322054434 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RB+HF-LYP) = -1551.06673540 A.U. after 9 cycles Convg = 0.4881D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000226065 RMS 0.000048289 Step number 17 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 2.53D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00320 0.00421 0.00510 0.00662 0.01216 Eigenvalues --- 0.01342 0.01379 0.01745 0.02178 0.02306 Eigenvalues --- 0.02337 0.02360 0.02409 0.02613 0.02728 Eigenvalues --- 0.02876 0.03000 0.03081 0.03713 0.04103 Eigenvalues --- 0.04364 0.05052 0.05288 0.05429 0.05488 Eigenvalues --- 0.05533 0.05576 0.05677 0.05725 0.05978 Eigenvalues --- 0.06339 0.07312 0.07829 0.08079 0.08783 Eigenvalues --- 0.10147 0.11664 0.12879 0.14108 0.14209 Eigenvalues --- 0.14536 0.15427 0.15575 0.15968 0.16009 Eigenvalues --- 0.16034 0.16064 0.16175 0.16472 0.17354 Eigenvalues --- 0.17940 0.19937 0.20677 0.21655 0.22062 Eigenvalues --- 0.22544 0.22876 0.23656 0.24340 0.24931 Eigenvalues --- 0.24988 0.25012 0.25368 0.25572 0.27453 Eigenvalues --- 0.27544 0.29178 0.33399 0.34049 0.34115 Eigenvalues --- 0.34174 0.34197 0.34251 0.34345 0.38986 Eigenvalues --- 0.39613 0.40111 0.41287 0.42388 0.44082 Eigenvalues --- 0.44304 0.45937 0.49411 0.50471 0.50844 Eigenvalues --- 0.51138 0.51562 0.52813 0.54707 0.55987 Eigenvalues --- 0.56579 0.58657 0.60852 0.63270 0.65809 Eigenvalues --- 0.73080 0.77245 0.81672 0.87630 0.95617 Eigenvalues --- 0.96839 1.037021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.392 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.54049 -0.50973 -0.15589 0.09076 0.05314 DIIS coeff's: 0.00523 -0.01499 -0.01158 -0.00221 0.00049 DIIS coeff's: 0.00323 0.00106 Cosine: 0.698 > 0.500 Length: 1.052 GDIIS step was calculated using 12 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00324541 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61006 -0.00010 -0.00002 -0.00008 -0.00010 2.60996 R2 2.43156 0.00004 -0.00001 0.00003 0.00002 2.43158 R3 2.05790 -0.00003 -0.00003 0.00004 0.00001 2.05791 R4 2.46481 0.00001 0.00010 -0.00006 0.00004 2.46484 R5 2.64052 -0.00005 -0.00001 0.00001 -0.00000 2.64052 R6 2.04561 -0.00003 -0.00007 0.00003 -0.00004 2.04557 R7 2.87071 -0.00002 -0.00012 -0.00000 -0.00012 2.87060 R8 2.72447 -0.00011 -0.00049 -0.00015 -0.00065 2.72382 R9 2.06964 0.00000 0.00005 0.00003 0.00008 2.06973 R10 2.07262 0.00000 0.00001 0.00000 0.00001 2.07264 R11 2.61328 0.00002 0.00015 0.00001 0.00016 2.61344 R12 2.77040 -0.00006 -0.00011 0.00000 -0.00011 2.77028 R13 2.61541 -0.00004 -0.00010 -0.00003 -0.00012 2.61529 R14 2.58968 -0.00002 -0.00009 -0.00002 -0.00012 2.58957 R15 2.59607 0.00001 -0.00040 0.00018 -0.00022 2.59585 R16 2.70754 0.00000 0.00011 0.00003 0.00014 2.70768 R17 2.29946 0.00002 0.00002 0.00000 0.00002 2.29948 R18 2.93440 -0.00001 0.00018 0.00007 0.00025 2.93466 R19 2.73616 -0.00010 0.00005 -0.00006 -0.00001 2.73615 R20 2.07157 0.00001 0.00006 0.00002 0.00008 2.07164 R21 2.89941 0.00003 -0.00002 0.00008 0.00006 2.89947 R22 2.67310 0.00006 -0.00006 0.00005 -0.00001 2.67309 R23 2.07629 -0.00001 0.00002 0.00000 0.00002 2.07631 R24 2.91363 -0.00003 -0.00015 -0.00003 -0.00018 2.91346 R25 2.64783 -0.00000 0.00008 -0.00001 0.00007 2.64790 R26 2.08127 0.00003 -0.00001 0.00005 0.00004 2.08131 R27 2.73457 -0.00004 -0.00001 0.00002 0.00001 2.73458 R28 2.68565 -0.00009 -0.00007 -0.00002 -0.00009 2.68556 R29 2.07302 0.00002 0.00002 0.00002 0.00003 2.07305 R30 1.91247 -0.00006 -0.00002 -0.00001 -0.00003 1.91244 R31 1.83190 0.00001 0.00002 0.00003 0.00004 1.83194 R32 1.83394 0.00000 0.00003 0.00000 0.00003 1.83397 R33 3.02676 -0.00005 0.00051 0.00005 0.00055 3.02731 R34 1.83728 -0.00010 -0.00003 -0.00001 -0.00004 1.83724 R35 3.08604 -0.00010 -0.00069 -0.00022 -0.00091 3.08513 R36 1.83878 -0.00009 -0.00005 0.00001 -0.00005 1.83873 R37 2.78070 -0.00010 0.00005 -0.00006 -0.00001 2.78069 R38 3.04639 -0.00014 0.00043 0.00003 0.00045 3.04685 A1 2.20718 -0.00002 0.00002 -0.00005 -0.00002 2.20716 A2 1.97962 -0.00001 0.00016 -0.00007 0.00010 1.97971 A3 2.09637 0.00003 -0.00019 0.00011 -0.00008 2.09629 A4 1.97613 -0.00003 -0.00009 -0.00009 -0.00018 1.97595 A5 2.20424 0.00000 -0.00006 0.00009 0.00002 2.20426 A6 2.10271 0.00002 0.00015 0.00001 0.00016 2.10287 A7 1.87982 -0.00009 0.00036 0.00006 0.00042 1.88024 A8 1.93067 0.00007 -0.00054 -0.00005 -0.00059 1.93008 A9 1.93339 -0.00004 0.00003 -0.00022 -0.00019 1.93319 A10 1.90454 0.00006 0.00005 0.00011 0.00017 1.90471 A11 1.91729 0.00001 0.00028 0.00006 0.00034 1.91762 A12 1.89799 -0.00000 -0.00017 0.00004 -0.00013 1.89786 A13 2.09719 -0.00003 -0.00006 0.00002 -0.00003 2.09715 A14 1.91450 -0.00001 -0.00008 0.00003 -0.00005 1.91446 A15 2.27148 0.00004 0.00014 -0.00006 0.00008 2.27156 A16 2.14120 0.00000 0.00008 -0.00009 -0.00001 2.14119 A17 1.87160 -0.00002 0.00006 -0.00013 -0.00007 1.87154 A18 2.27025 0.00002 -0.00013 0.00022 0.00009 2.27033 A19 1.98446 0.00002 0.00002 0.00002 0.00004 1.98451 A20 2.18949 -0.00000 0.00005 -0.00001 0.00003 2.18953 A21 2.10923 -0.00002 -0.00007 -0.00001 -0.00008 2.10915 A22 1.98158 0.00007 -0.00002 0.00015 0.00014 1.98172 A23 1.90805 -0.00012 0.00013 -0.00005 0.00008 1.90813 A24 1.90742 0.00001 -0.00011 -0.00003 -0.00014 1.90728 A25 1.86134 0.00002 0.00019 -0.00007 0.00012 1.86146 A26 1.91944 -0.00001 -0.00017 -0.00000 -0.00017 1.91927 A27 1.88316 0.00002 -0.00001 -0.00001 -0.00002 1.88314 A28 1.76800 -0.00004 -0.00001 0.00014 0.00012 1.76813 A29 1.94952 -0.00001 0.00019 -0.00003 0.00015 1.94968 A30 1.96066 0.00003 -0.00009 0.00003 -0.00006 1.96060 A31 1.87800 0.00004 0.00010 -0.00012 -0.00002 1.87797 A32 1.95210 -0.00001 -0.00007 0.00004 -0.00003 1.95207 A33 1.94677 -0.00001 -0.00009 -0.00005 -0.00014 1.94663 A34 1.75240 0.00000 -0.00002 -0.00011 -0.00014 1.75227 A35 1.96649 0.00004 0.00007 0.00006 0.00013 1.96662 A36 1.89128 -0.00004 -0.00009 -0.00007 -0.00016 1.89113 A37 2.00541 0.00000 -0.00003 0.00021 0.00018 2.00559 A38 1.88175 -0.00000 0.00004 -0.00015 -0.00011 1.88165 A39 1.95335 -0.00000 0.00003 0.00002 0.00005 1.95341 A40 2.00579 0.00003 0.00009 0.00011 0.00021 2.00600 A41 1.81767 0.00001 -0.00018 -0.00012 -0.00030 1.81736 A42 1.90513 -0.00003 -0.00002 -0.00005 -0.00007 1.90506 A43 1.90465 -0.00008 0.00006 0.00004 0.00010 1.90475 A44 1.87959 0.00005 0.00013 0.00002 0.00015 1.87974 A45 1.95224 0.00002 -0.00009 -0.00001 -0.00010 1.95214 A46 2.01210 0.00003 -0.00003 0.00013 0.00010 2.01220 A47 2.12214 -0.00001 0.00015 0.00024 0.00038 2.12252 A48 2.12853 -0.00002 0.00011 -0.00010 0.00001 2.12854 A49 2.12322 -0.00000 -0.00001 -0.00001 -0.00003 2.12319 A50 1.83650 0.00003 0.00001 0.00010 0.00011 1.83661 A51 1.82604 0.00003 0.00009 0.00008 0.00017 1.82621 A52 2.18232 0.00020 -0.00010 0.00017 0.00006 2.18238 A53 2.25795 -0.00023 0.00032 0.00002 0.00034 2.25828 A54 1.89583 -0.00001 -0.00017 0.00009 -0.00008 1.89575 A55 1.88539 0.00001 -0.00016 0.00013 -0.00002 1.88536 A56 1.98549 -0.00005 -0.00016 -0.00028 -0.00044 1.98505 A57 1.92472 0.00004 0.00011 0.00026 0.00036 1.92508 A58 1.90318 0.00003 -0.00041 -0.00004 -0.00046 1.90273 A59 2.06703 -0.00013 0.00021 -0.00045 -0.00024 2.06678 A60 1.85195 0.00006 0.00009 0.00030 0.00039 1.85234 A61 2.00228 -0.00001 -0.00004 0.00006 0.00003 2.00231 A62 1.76722 -0.00001 -0.00016 -0.00019 -0.00035 1.76687 A63 1.99987 -0.00003 0.00016 -0.00028 -0.00012 1.99975 A64 1.73964 -0.00008 0.00012 -0.00019 -0.00007 1.73956 A65 2.06750 0.00006 -0.00017 0.00030 0.00013 2.06762 D1 -0.04975 0.00001 0.00023 0.00045 0.00068 -0.04907 D2 -2.97957 -0.00001 -0.00094 -0.00088 -0.00181 -2.98138 D3 3.09849 0.00001 0.00044 0.00035 0.00079 3.09928 D4 0.16868 -0.00001 -0.00072 -0.00099 -0.00171 0.16697 D5 0.03189 -0.00001 0.00059 -0.00059 0.00000 0.03189 D6 -3.11676 -0.00002 0.00037 -0.00047 -0.00011 -3.11687 D7 -0.00117 -0.00003 -0.00010 -0.00075 -0.00085 -0.00203 D8 3.12450 0.00000 -0.00017 -0.00027 -0.00044 3.12406 D9 -0.00109 0.00003 0.00000 0.00089 0.00089 -0.00020 D10 -2.96156 0.00004 -0.00162 -0.00058 -0.00220 -2.96376 D11 -3.12779 -0.00000 0.00007 0.00044 0.00051 -3.12728 D12 0.19493 0.00001 -0.00155 -0.00103 -0.00258 0.19235 D13 3.09975 -0.00008 -0.00035 0.00046 0.00012 3.09987 D14 1.02390 -0.00007 -0.00066 0.00049 -0.00017 1.02373 D15 -1.03361 -0.00003 -0.00066 0.00055 -0.00011 -1.03373 D16 -1.10338 -0.00002 -0.00038 0.00061 0.00023 -1.10314 D17 3.10396 -0.00001 -0.00069 0.00063 -0.00006 3.10390 D18 1.04644 0.00002 -0.00069 0.00069 0.00000 1.04644 D19 1.00260 -0.00001 -0.00093 0.00048 -0.00045 1.00216 D20 -1.07325 0.00000 -0.00125 0.00051 -0.00074 -1.07399 D21 -3.13077 0.00004 -0.00124 0.00057 -0.00068 -3.13144 D22 -2.96820 0.00019 0.00359 0.00222 0.00580 -2.96240 D23 1.21834 0.00013 0.00400 0.00218 0.00617 1.22452 D24 -0.86091 0.00009 0.00400 0.00202 0.00602 -0.85488 D25 0.00772 -0.00001 -0.00038 -0.00088 -0.00127 0.00646 D26 3.13288 -0.00000 -0.00017 -0.00017 -0.00034 3.13253 D27 -3.12892 -0.00001 -0.00038 -0.00049 -0.00087 -3.12979 D28 -0.00376 0.00000 -0.00017 0.00023 0.00006 -0.00371 D29 -0.02577 0.00001 0.00110 0.00072 0.00181 -0.02396 D30 3.11658 0.00001 0.00117 0.00072 0.00189 3.11847 D31 3.10973 0.00001 0.00109 0.00023 0.00132 3.11104 D32 -0.03111 0.00000 0.00116 0.00023 0.00139 -0.02972 D33 0.00303 0.00002 0.00017 0.00031 0.00048 0.00351 D34 -3.13297 0.00002 0.00017 0.00076 0.00093 -3.13203 D35 0.02794 0.00000 -0.00031 0.00031 -0.00000 0.02793 D36 2.95690 0.00003 0.00086 0.00169 0.00255 2.95945 D37 -3.09314 -0.00001 -0.00058 -0.00058 -0.00115 -3.09429 D38 -0.16418 0.00002 0.00060 0.00081 0.00140 -0.16278 D39 0.00289 -0.00002 0.00010 -0.00063 -0.00053 0.00235 D40 2.95251 0.00003 0.00175 0.00095 0.00271 2.95522 D41 3.12640 -0.00001 0.00034 0.00015 0.00048 3.12688 D42 -0.20716 0.00004 0.00198 0.00173 0.00372 -0.20344 D43 0.00754 0.00000 -0.00120 -0.00002 -0.00123 0.00631 D44 -3.13478 0.00000 -0.00127 -0.00003 -0.00130 -3.13607 D45 -1.71507 0.00009 -0.00204 -0.00079 -0.00283 -1.71789 D46 2.57333 0.00007 -0.00222 -0.00071 -0.00293 2.57041 D47 0.37055 0.00007 -0.00217 -0.00065 -0.00282 0.36773 D48 0.38737 0.00000 -0.00176 -0.00081 -0.00257 0.38480 D49 -1.60741 -0.00002 -0.00194 -0.00073 -0.00267 -1.61008 D50 2.47299 -0.00002 -0.00189 -0.00067 -0.00256 2.47043 D51 2.42491 0.00003 -0.00175 -0.00086 -0.00262 2.42229 D52 0.43013 0.00001 -0.00193 -0.00078 -0.00271 0.42741 D53 -1.77266 0.00001 -0.00188 -0.00072 -0.00260 -1.77526 D54 2.22633 0.00001 0.00262 0.00126 0.00388 2.23020 D55 0.07732 -0.00002 0.00244 0.00115 0.00359 0.08091 D56 -1.98420 -0.00003 0.00255 0.00119 0.00374 -1.98046 D57 -0.66261 0.00002 0.00051 0.00023 0.00074 -0.66187 D58 -2.80462 0.00000 0.00053 0.00002 0.00055 -2.80407 D59 1.30744 0.00001 0.00051 -0.00001 0.00051 1.30794 D60 1.38500 0.00001 0.00075 0.00021 0.00096 1.38596 D61 -0.75701 -0.00001 0.00077 -0.00000 0.00077 -0.75624 D62 -2.92814 -0.00000 0.00076 -0.00003 0.00073 -2.92741 D63 -2.75433 0.00002 0.00066 0.00010 0.00075 -2.75357 D64 1.38685 -0.00000 0.00068 -0.00012 0.00056 1.38741 D65 -0.78428 0.00000 0.00066 -0.00014 0.00052 -0.78376 D66 -1.33938 -0.00000 0.00279 0.00158 0.00436 -1.33502 D67 3.01813 0.00002 0.00265 0.00150 0.00416 3.02229 D68 0.87099 0.00002 0.00273 0.00156 0.00429 0.87529 D69 2.82201 -0.00011 0.00103 0.00045 0.00148 2.82348 D70 0.73942 -0.00002 0.00103 0.00041 0.00144 0.74086 D71 -1.34799 -0.00004 0.00124 0.00051 0.00176 -1.34624 D72 -1.34669 -0.00005 0.00108 0.00055 0.00164 -1.34505 D73 2.85391 0.00003 0.00108 0.00052 0.00160 2.85552 D74 0.76650 0.00001 0.00130 0.00062 0.00192 0.76841 D75 0.84465 -0.00006 0.00113 0.00062 0.00175 0.84640 D76 -1.23793 0.00002 0.00113 0.00058 0.00171 -1.23622 D77 2.95784 0.00001 0.00134 0.00069 0.00203 2.95987 D78 -2.91744 0.00002 -0.00097 -0.00012 -0.00110 -2.91854 D79 1.37281 -0.00001 -0.00097 -0.00016 -0.00113 1.37168 D80 -0.78084 -0.00001 -0.00102 -0.00015 -0.00117 -0.78200 D81 1.48879 0.00003 -0.00128 0.00089 -0.00039 1.48840 D82 -1.42538 -0.00000 -0.00327 -0.00098 -0.00424 -1.42962 D83 -2.76089 -0.00000 -0.00141 0.00084 -0.00057 -2.76146 D84 0.60813 -0.00003 -0.00340 -0.00102 -0.00443 0.60371 D85 -0.63830 0.00000 -0.00141 0.00086 -0.00054 -0.63884 D86 2.73072 -0.00002 -0.00340 -0.00100 -0.00440 2.72633 D87 -0.51368 0.00002 -0.00214 -0.00102 -0.00316 -0.51683 D88 -2.66370 0.00003 -0.00218 -0.00111 -0.00329 -2.66699 D89 1.54153 0.00000 -0.00232 -0.00115 -0.00347 1.53806 D90 0.96416 0.00002 0.00030 0.00140 0.00170 0.96586 D91 -3.09255 0.00002 0.00056 0.00132 0.00188 -3.09067 D92 -0.84468 0.00009 0.00020 0.00159 0.00179 -0.84289 D93 1.75713 0.00003 -0.00091 0.00152 0.00061 1.75774 D94 -0.47078 0.00002 -0.00105 0.00139 0.00035 -0.47044 D95 -2.69711 0.00001 -0.00101 0.00132 0.00031 -2.69680 D96 -2.96791 -0.00003 -0.00180 -0.00081 -0.00261 -2.97053 D97 1.41779 -0.00007 -0.00189 -0.00103 -0.00292 1.41487 D98 -0.76248 -0.00001 -0.00209 -0.00069 -0.00278 -0.76526 Item Value Threshold Converged? Maximum Force 0.000226 0.002500 YES RMS Force 0.000048 0.001667 YES Maximum Displacement 0.015256 0.010000 NO RMS Displacement 0.003245 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443889 0.000000 3 C 4.983438 5.745602 0.000000 4 C 2.708653 2.136592 5.879724 0.000000 5 C 2.324315 2.193007 4.516514 1.382971 0.000000 6 C 2.375626 3.577503 6.689616 1.465971 2.469566 7 C 5.261298 4.824392 1.519055 5.460070 4.121993 8 C 5.988381 4.704225 2.569791 5.694913 4.513123 9 C 5.138528 3.377307 3.297203 4.397208 3.387854 10 C 4.535132 2.523573 3.470743 3.632874 2.550274 11 N 1.381133 3.545257 3.904246 2.415996 1.370339 12 N 1.286735 4.501466 6.183309 2.427129 2.739404 13 N 4.074839 1.304339 6.517030 1.383951 2.262234 14 N 3.657755 1.397302 4.387764 2.219252 1.373666 15 O 7.111223 5.066159 3.734175 6.462768 5.379418 16 O 6.141249 3.492964 4.627709 4.889624 4.198402 17 O 5.492135 8.068934 3.849120 7.471458 6.280756 18 O 3.425360 6.615827 3.190809 5.660382 4.574154 19 O 3.470347 4.274484 7.893314 2.387258 3.605467 20 O 5.944976 8.389690 3.148478 7.877447 6.635677 21 O 4.265895 3.651897 2.420716 4.207350 2.887385 22 O 4.761941 6.212705 1.441383 6.075290 4.722041 23 P 4.860138 7.328315 2.624715 6.773712 5.525684 24 H 1.088997 5.453828 4.941951 3.795800 3.281039 25 H 5.508244 1.082468 6.232420 3.194351 3.221219 26 H 5.991127 6.685812 1.095252 6.914385 5.564852 27 H 4.359479 5.469432 1.096792 5.361670 4.070553 28 H 6.081962 5.487430 2.146855 6.267068 4.942582 29 H 6.438630 5.552170 2.640676 6.375770 5.207375 30 H 4.494626 3.624945 3.109891 4.110842 3.104224 31 H 5.464742 2.674468 4.220064 4.249427 3.359252 32 H 2.096895 4.073164 3.022440 3.330932 2.090456 33 H 7.783496 6.005019 3.861012 7.338348 6.193931 34 H 5.863715 3.080582 5.166696 4.373013 3.918683 35 H 5.114998 7.579876 4.028589 6.979378 5.836226 36 H 3.774549 7.303252 3.894049 6.186107 5.210703 6 7 8 9 10 6 C 0.000000 7 C 6.535040 0.000000 8 C 6.890378 1.552953 0.000000 9 C 5.640106 2.387495 1.534332 0.000000 10 C 4.965778 2.336051 2.363255 1.541734 0.000000 11 N 2.861673 3.959180 4.668992 3.854996 3.182666 12 N 1.432843 6.333875 6.910516 5.862263 5.241430 13 N 2.584719 5.806958 5.785761 4.393391 3.627190 14 N 3.610613 3.560352 3.695929 2.520346 1.447079 15 O 7.784129 2.457159 1.414540 2.380674 2.895667 16 O 6.190222 3.655929 2.444472 1.401209 2.481984 17 O 7.734937 4.839753 6.286874 6.798540 6.329967 18 O 5.760767 4.323521 5.456362 5.488704 5.247533 19 O 1.216831 7.707377 7.980239 6.655602 6.013172 20 O 8.193319 4.618904 5.640846 6.288788 6.430534 21 O 5.322671 1.447906 2.407677 2.337974 1.421136 22 O 6.721153 2.391374 3.803332 4.400053 4.122858 23 P 7.110133 3.908699 5.177234 5.659277 5.485363 24 H 3.369608 5.500321 6.378446 5.734848 5.210941 25 H 4.606347 5.116493 4.787375 3.544481 2.796025 26 H 7.723850 2.162651 2.852204 3.898952 4.326669 27 H 6.060559 2.166054 2.810348 3.104327 3.480644 28 H 7.369798 1.096267 2.185434 3.259175 3.010486 29 H 7.470190 2.217135 1.098734 2.194540 3.337271 30 H 5.162233 2.713176 2.152079 1.101384 2.151450 31 H 5.661337 2.848687 2.720475 2.165670 1.097013 32 H 3.864678 3.221278 4.170618 3.680689 3.033263 33 H 8.626703 2.754870 1.953539 3.230829 3.742557 34 H 5.620905 4.316684 3.265328 1.935652 2.796981 35 H 7.251720 4.767589 6.278761 6.672134 5.994740 36 H 6.112182 5.137334 6.153724 6.151455 6.048617 11 12 13 14 15 11 N 0.000000 12 N 2.382319 0.000000 13 N 3.569007 3.771612 0.000000 14 N 2.487728 4.097528 2.256218 0.000000 15 O 5.746526 7.965960 6.292556 4.301701 0.000000 16 O 4.938384 6.664149 4.527771 3.179478 2.686066 17 O 5.137447 6.716385 8.484343 6.723083 7.227875 18 O 3.263865 4.661927 6.820170 5.322189 6.706936 19 O 4.077211 2.306863 3.064979 4.606350 8.819699 20 O 5.505370 7.192988 8.866122 7.011423 6.781295 21 O 2.910991 5.236516 4.568491 2.337055 3.162323 22 O 3.864494 6.029420 6.866640 4.818590 4.802554 23 P 4.376078 6.136626 7.776621 5.947228 6.294713 24 H 2.071114 2.060936 5.156069 4.537420 7.576101 25 H 4.537925 5.580438 2.131799 2.158441 4.852281 26 H 4.961565 7.195033 7.507415 5.365747 3.883453 27 H 3.384988 5.517098 6.095252 4.147407 4.168337 28 H 4.794596 7.170493 6.539356 4.289492 2.515781 29 H 5.211648 7.390943 6.549474 4.549313 2.085442 30 H 3.339730 5.234597 4.375868 2.681666 3.316037 31 H 4.138346 6.087521 3.934062 2.064659 2.681094 32 H 1.012018 3.276754 4.348601 2.801314 5.284411 33 H 6.428540 8.715531 7.227645 5.177808 0.969420 34 H 4.787512 6.220142 3.935450 3.034012 3.636794 35 H 4.757758 6.292662 7.966965 6.284077 7.150197 36 H 3.875489 4.905504 7.406950 6.057605 7.460550 16 17 18 19 20 16 O 0.000000 17 O 8.198097 0.000000 18 O 6.831735 2.585531 0.000000 19 O 7.045571 8.875302 6.887451 0.000000 20 O 7.596372 2.589102 2.613221 9.349688 0.000000 21 O 3.608232 4.957025 4.192483 6.480339 5.251856 22 O 5.785749 2.484417 2.479752 7.935648 2.650753 23 P 7.041204 1.601984 1.632580 8.284763 1.471480 24 H 6.850236 4.832281 2.718697 4.364792 5.307309 25 H 3.324046 8.778373 7.479979 5.195985 9.069554 26 H 5.094664 4.182496 3.840359 8.918956 2.977106 27 H 4.406419 4.232506 2.842951 7.239100 3.230844 28 H 4.374017 4.860914 4.914601 8.538824 4.911865 29 H 2.897957 6.476890 5.564726 8.555467 5.384907 30 H 2.080569 6.505890 4.854784 6.194880 5.785186 31 H 2.646589 7.009338 6.201970 6.622876 7.258683 32 H 4.940325 4.240326 2.566480 5.079517 4.635451 33 H 3.577155 7.240826 6.987581 9.693873 6.708611 34 H 0.970495 8.586937 6.991296 6.375634 8.007735 35 H 8.063263 0.972225 2.766116 8.373734 3.429310 36 H 7.446274 3.091346 0.973014 7.169515 2.667206 21 22 23 24 25 21 O 0.000000 22 O 2.782112 0.000000 23 P 4.215735 1.612322 0.000000 24 H 4.684779 4.521173 4.273251 0.000000 25 H 4.078654 6.797276 8.044216 6.499279 0.000000 26 H 3.376135 2.076525 2.945901 5.874769 7.091699 27 H 2.698349 2.086931 2.796250 4.329824 6.064920 28 H 2.067308 2.623773 4.207162 6.272511 5.660152 29 H 3.294763 4.043403 5.209116 6.725583 5.675003 30 H 2.646232 4.219510 5.230412 5.029689 4.048174 31 H 2.093678 4.825952 6.299447 6.174773 2.540386 32 H 2.335715 2.856565 3.454507 2.353705 4.954023 33 H 3.741363 4.893266 6.355848 8.152038 5.797316 34 H 4.035119 6.261302 7.411809 6.657036 2.984752 35 H 4.632390 2.596996 2.182971 4.540215 8.290739 36 H 5.076416 3.316569 2.171234 2.916166 8.203473 26 27 28 29 30 26 H 0.000000 27 H 1.781678 0.000000 28 H 2.488959 3.065467 0.000000 29 H 2.567186 2.740671 2.831607 0.000000 30 H 3.752334 2.561614 3.757024 2.422128 0.000000 31 H 4.973136 4.413212 3.189279 3.787815 3.053184 32 H 4.091014 2.648324 4.000307 4.688672 3.231402 33 H 3.763558 4.454048 2.523111 2.282718 4.052823 34 H 5.726051 4.778534 5.125514 3.670883 2.240765 35 H 4.554094 4.432766 4.758022 6.627946 6.453116 36 H 4.397980 3.404544 5.769446 6.134896 5.402766 31 32 33 34 35 31 H 0.000000 32 H 3.997022 0.000000 33 H 3.535753 5.857114 0.000000 34 H 3.069496 4.983608 4.540393 0.000000 35 H 6.615355 3.905835 7.240951 8.419410 0.000000 36 H 7.044935 3.336325 7.727391 7.550266 3.428710 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145954 -2.644326 -0.292521 2 6 0 3.357419 1.082183 0.692721 3 6 0 -2.286250 0.967767 -0.378657 4 6 0 3.237305 -0.978923 0.142776 5 6 0 1.935208 -0.520201 0.224790 6 6 0 3.504979 -2.376494 -0.209669 7 6 0 -1.384498 1.917581 0.390903 8 6 0 -0.757249 3.030044 -0.492640 9 6 0 0.634929 2.446607 -0.767622 10 6 0 0.939321 1.797825 0.597432 11 7 0 0.850951 -1.326039 -0.005081 12 7 0 2.320255 -3.156839 -0.410988 13 7 0 4.113811 0.050224 0.439281 14 7 0 1.992428 0.805505 0.580015 15 8 0 -0.581558 4.234166 0.228572 16 8 0 1.556825 3.418890 -1.177697 17 8 0 -4.073867 -2.004214 1.290916 18 8 0 -2.245060 -2.219462 -0.524050 19 8 0 4.608422 -2.874842 -0.331073 20 8 0 -4.541448 -1.109776 -1.093365 21 8 0 -0.283176 1.173287 0.964966 22 8 0 -2.751481 -0.038719 0.542283 23 15 0 -3.524884 -1.322996 -0.051065 24 1 0 0.262290 -3.266066 -0.428506 25 1 0 3.695746 2.069604 0.979553 26 1 0 -3.148219 1.503684 -0.790213 27 1 0 -1.739175 0.494463 -1.203064 28 1 0 -1.951668 2.368290 1.213692 29 1 0 -1.322207 3.194485 -1.420540 30 1 0 0.532123 1.638749 -1.509134 31 1 0 1.229144 2.579289 1.310702 32 1 0 -0.092667 -1.027534 0.206246 33 1 0 -1.442604 4.670828 0.316330 34 1 0 2.339862 2.962703 -1.524983 35 1 0 -3.400669 -2.097412 1.986143 36 1 0 -2.502756 -2.823114 -1.242349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2954115 0.1850285 0.1219607 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.2402031703 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RB+HF-LYP) = -1551.06673737 A.U. after 9 cycles Convg = 0.4172D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000270310 RMS 0.000063101 Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.57D+00 RLast= 2.25D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00273 0.00403 0.00505 0.00596 0.01181 Eigenvalues --- 0.01341 0.01391 0.01657 0.02117 0.02295 Eigenvalues --- 0.02350 0.02368 0.02429 0.02609 0.02720 Eigenvalues --- 0.02882 0.02971 0.03078 0.03714 0.04169 Eigenvalues --- 0.04365 0.04819 0.05279 0.05428 0.05491 Eigenvalues --- 0.05527 0.05589 0.05677 0.05747 0.05984 Eigenvalues --- 0.06233 0.07331 0.07779 0.08039 0.08831 Eigenvalues --- 0.10121 0.11673 0.12847 0.14044 0.14288 Eigenvalues --- 0.14489 0.15306 0.15635 0.15931 0.15996 Eigenvalues --- 0.16026 0.16043 0.16160 0.16461 0.17288 Eigenvalues --- 0.17992 0.19928 0.20667 0.21454 0.22069 Eigenvalues --- 0.22623 0.22830 0.23777 0.24285 0.24937 Eigenvalues --- 0.24988 0.25007 0.25317 0.25457 0.27452 Eigenvalues --- 0.27505 0.29664 0.34050 0.34110 0.34123 Eigenvalues --- 0.34182 0.34203 0.34315 0.34564 0.38958 Eigenvalues --- 0.39708 0.39974 0.41006 0.42694 0.44282 Eigenvalues --- 0.44966 0.45912 0.47572 0.50465 0.50562 Eigenvalues --- 0.51135 0.51566 0.52413 0.54417 0.56005 Eigenvalues --- 0.56557 0.59547 0.60977 0.62756 0.65781 Eigenvalues --- 0.71888 0.77240 0.81421 0.94858 0.95958 Eigenvalues --- 1.00071 1.057321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.61646 -0.43437 -0.40508 0.25557 -0.03119 DIIS coeff's: -0.01011 0.01133 -0.00145 -0.00565 0.00959 DIIS coeff's: -0.00380 0.00273 -0.00332 -0.00369 0.00298 Cosine: 0.546 > 0.500 Length: 1.142 GDIIS step was calculated using 15 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00312021 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60996 -0.00011 -0.00012 -0.00008 -0.00020 2.60976 R2 2.43158 0.00003 0.00004 -0.00001 0.00003 2.43161 R3 2.05791 -0.00002 -0.00007 0.00000 -0.00007 2.05784 R4 2.46484 0.00001 0.00005 -0.00007 -0.00002 2.46482 R5 2.64052 -0.00005 -0.00005 -0.00002 -0.00007 2.64044 R6 2.04557 -0.00002 -0.00007 0.00001 -0.00006 2.04551 R7 2.87060 -0.00002 0.00001 -0.00002 -0.00001 2.87059 R8 2.72382 0.00002 -0.00049 0.00005 -0.00044 2.72338 R9 2.06973 -0.00001 0.00004 -0.00001 0.00004 2.06976 R10 2.07264 0.00000 0.00003 -0.00002 0.00001 2.07265 R11 2.61344 -0.00002 0.00018 0.00002 0.00020 2.61363 R12 2.77028 -0.00003 -0.00015 0.00000 -0.00015 2.77013 R13 2.61529 -0.00001 -0.00015 -0.00004 -0.00019 2.61510 R14 2.58957 0.00001 -0.00012 -0.00001 -0.00013 2.58944 R15 2.59585 0.00007 -0.00017 0.00016 -0.00001 2.59584 R16 2.70768 -0.00002 0.00004 -0.00003 0.00001 2.70769 R17 2.29948 0.00000 0.00004 -0.00000 0.00003 2.29951 R18 2.93466 -0.00001 0.00002 -0.00002 0.00001 2.93467 R19 2.73615 -0.00011 -0.00000 -0.00002 -0.00002 2.73612 R20 2.07164 0.00000 0.00006 0.00001 0.00007 2.07172 R21 2.89947 0.00003 0.00002 -0.00004 -0.00001 2.89946 R22 2.67309 0.00007 0.00008 0.00003 0.00012 2.67321 R23 2.07631 -0.00001 0.00000 0.00000 0.00001 2.07631 R24 2.91346 -0.00002 -0.00014 0.00004 -0.00011 2.91335 R25 2.64790 -0.00005 0.00005 -0.00009 -0.00004 2.64786 R26 2.08131 0.00002 0.00004 0.00002 0.00007 2.08138 R27 2.73458 -0.00008 0.00005 -0.00011 -0.00006 2.73453 R28 2.68556 -0.00011 -0.00004 -0.00002 -0.00008 2.68548 R29 2.07305 0.00002 0.00004 0.00000 0.00004 2.07309 R30 1.91244 -0.00004 -0.00008 -0.00000 -0.00008 1.91236 R31 1.83194 0.00001 0.00004 -0.00000 0.00004 1.83198 R32 1.83397 -0.00001 0.00002 -0.00002 0.00001 1.83398 R33 3.02731 -0.00024 0.00031 -0.00010 0.00022 3.02753 R34 1.83724 -0.00007 -0.00009 0.00001 -0.00007 1.83717 R35 3.08513 0.00019 -0.00067 0.00008 -0.00059 3.08454 R36 1.83873 -0.00008 -0.00010 -0.00001 -0.00010 1.83863 R37 2.78069 -0.00010 -0.00002 -0.00005 -0.00008 2.78062 R38 3.04685 -0.00027 0.00022 -0.00006 0.00017 3.04701 A1 2.20716 -0.00002 -0.00004 0.00009 0.00005 2.20720 A2 1.97971 -0.00002 0.00009 -0.00007 0.00002 1.97973 A3 2.09629 0.00003 -0.00005 -0.00001 -0.00006 2.09623 A4 1.97595 -0.00000 -0.00008 0.00010 0.00001 1.97597 A5 2.20426 0.00000 -0.00007 0.00002 -0.00005 2.20421 A6 2.10287 0.00000 0.00015 -0.00012 0.00003 2.10290 A7 1.88024 -0.00017 0.00043 -0.00013 0.00029 1.88053 A8 1.93008 0.00013 -0.00056 0.00011 -0.00045 1.92963 A9 1.93319 -0.00006 -0.00006 -0.00013 -0.00018 1.93301 A10 1.90471 0.00007 0.00005 -0.00003 0.00002 1.90473 A11 1.91762 0.00004 0.00020 0.00017 0.00038 1.91800 A12 1.89786 -0.00001 -0.00006 0.00001 -0.00005 1.89781 A13 2.09715 -0.00002 -0.00003 0.00008 0.00005 2.09720 A14 1.91446 -0.00000 -0.00002 0.00009 0.00006 1.91452 A15 2.27156 0.00003 0.00005 -0.00017 -0.00012 2.27144 A16 2.14119 -0.00000 -0.00006 -0.00010 -0.00016 2.14103 A17 1.87154 -0.00002 -0.00005 -0.00008 -0.00014 1.87140 A18 2.27033 0.00002 0.00012 0.00018 0.00031 2.27064 A19 1.98451 0.00001 0.00007 -0.00002 0.00005 1.98456 A20 2.18953 -0.00001 -0.00000 0.00001 0.00000 2.18953 A21 2.10915 -0.00001 -0.00007 0.00001 -0.00005 2.10910 A22 1.98172 0.00009 -0.00001 -0.00001 -0.00002 1.98170 A23 1.90813 -0.00019 0.00011 -0.00002 0.00009 1.90821 A24 1.90728 0.00005 -0.00008 -0.00011 -0.00018 1.90710 A25 1.86146 0.00004 -0.00002 0.00015 0.00015 1.86161 A26 1.91927 -0.00003 -0.00008 -0.00001 -0.00009 1.91918 A27 1.88314 0.00003 0.00008 -0.00000 0.00007 1.88321 A28 1.76813 -0.00006 0.00004 0.00000 0.00007 1.76820 A29 1.94968 -0.00001 0.00009 -0.00001 0.00008 1.94975 A30 1.96060 0.00004 -0.00008 0.00016 0.00007 1.96067 A31 1.87797 0.00007 0.00007 -0.00019 -0.00012 1.87785 A32 1.95207 -0.00002 0.00001 0.00007 0.00006 1.95214 A33 1.94663 -0.00001 -0.00011 -0.00004 -0.00014 1.94649 A34 1.75227 0.00002 -0.00010 -0.00006 -0.00015 1.75212 A35 1.96662 0.00004 0.00004 -0.00008 -0.00004 1.96658 A36 1.89113 -0.00005 0.00002 -0.00003 -0.00001 1.89112 A37 2.00559 0.00000 0.00003 0.00007 0.00010 2.00568 A38 1.88165 -0.00001 0.00002 0.00003 0.00004 1.88169 A39 1.95341 0.00001 -0.00002 0.00005 0.00004 1.95344 A40 2.00600 0.00001 0.00013 0.00004 0.00017 2.00616 A41 1.81736 0.00000 -0.00024 -0.00002 -0.00026 1.81711 A42 1.90506 -0.00001 -0.00005 -0.00011 -0.00016 1.90490 A43 1.90475 -0.00010 0.00016 0.00012 0.00028 1.90503 A44 1.87974 0.00008 0.00011 -0.00014 -0.00003 1.87971 A45 1.95214 0.00002 -0.00013 0.00013 0.00000 1.95214 A46 2.01220 0.00003 0.00012 0.00003 0.00015 2.01235 A47 2.12252 -0.00003 0.00023 -0.00016 0.00007 2.12259 A48 2.12854 0.00001 -0.00002 0.00030 0.00029 2.12882 A49 2.12319 0.00000 -0.00003 -0.00006 -0.00009 2.12310 A50 1.83661 0.00002 0.00006 -0.00006 0.00000 1.83661 A51 1.82621 0.00001 0.00011 -0.00005 0.00006 1.82627 A52 2.18238 0.00026 -0.00003 0.00002 -0.00001 2.18237 A53 2.25828 -0.00027 0.00029 0.00016 0.00045 2.25873 A54 1.89575 -0.00001 -0.00008 -0.00009 -0.00016 1.89559 A55 1.88536 -0.00001 -0.00010 0.00002 -0.00008 1.88528 A56 1.98505 -0.00003 -0.00023 -0.00014 -0.00037 1.98467 A57 1.92508 0.00002 0.00039 -0.00003 0.00036 1.92544 A58 1.90273 0.00003 -0.00020 -0.00023 -0.00042 1.90231 A59 2.06678 -0.00007 -0.00020 -0.00022 -0.00041 2.06637 A60 1.85234 0.00003 0.00036 0.00002 0.00038 1.85272 A61 2.00231 -0.00001 0.00000 0.00005 0.00005 2.00236 A62 1.76687 0.00000 -0.00015 -0.00015 -0.00030 1.76656 A63 1.99975 -0.00002 -0.00015 -0.00028 -0.00043 1.99932 A64 1.73956 -0.00008 -0.00007 0.00005 -0.00001 1.73955 A65 2.06762 0.00008 0.00004 0.00031 0.00034 2.06797 D1 -0.04907 0.00001 0.00047 0.00034 0.00081 -0.04826 D2 -2.98138 -0.00001 -0.00128 -0.00059 -0.00186 -2.98324 D3 3.09928 0.00001 0.00063 -0.00006 0.00058 3.09985 D4 0.16697 -0.00001 -0.00112 -0.00098 -0.00210 0.16487 D5 0.03189 -0.00002 -0.00007 -0.00024 -0.00030 0.03158 D6 -3.11687 -0.00001 -0.00024 0.00019 -0.00005 -3.11692 D7 -0.00203 0.00001 -0.00023 0.00019 -0.00003 -0.00206 D8 3.12406 0.00002 -0.00026 0.00021 -0.00005 3.12400 D9 -0.00020 -0.00001 0.00031 -0.00003 0.00028 0.00008 D10 -2.96376 0.00003 -0.00173 -0.00079 -0.00252 -2.96627 D11 -3.12728 -0.00001 0.00034 -0.00005 0.00029 -3.12699 D12 0.19235 0.00002 -0.00170 -0.00080 -0.00250 0.18984 D13 3.09987 -0.00009 0.00000 0.00081 0.00082 3.10069 D14 1.02373 -0.00007 -0.00005 0.00064 0.00058 1.02431 D15 -1.03373 -0.00003 -0.00016 0.00071 0.00056 -1.03317 D16 -1.10314 -0.00003 0.00001 0.00076 0.00077 -1.10238 D17 3.10390 -0.00002 -0.00005 0.00058 0.00053 3.10443 D18 1.04644 0.00002 -0.00016 0.00066 0.00050 1.04695 D19 1.00216 0.00000 -0.00048 0.00076 0.00028 1.00244 D20 -1.07399 0.00002 -0.00053 0.00058 0.00005 -1.07394 D21 -3.13144 0.00006 -0.00064 0.00066 0.00002 -3.13142 D22 -2.96240 0.00024 0.00434 0.00246 0.00680 -2.95560 D23 1.22452 0.00014 0.00473 0.00242 0.00715 1.23167 D24 -0.85488 0.00010 0.00465 0.00232 0.00698 -0.84791 D25 0.00646 -0.00001 -0.00099 0.00004 -0.00095 0.00550 D26 3.13253 0.00000 -0.00028 -0.00002 -0.00030 3.13223 D27 -3.12979 0.00000 -0.00059 0.00034 -0.00025 -3.13003 D28 -0.00371 0.00001 0.00013 0.00027 0.00040 -0.00331 D29 -0.02396 0.00000 0.00130 0.00008 0.00138 -0.02258 D30 3.11847 -0.00000 0.00136 0.00004 0.00140 3.11987 D31 3.11104 -0.00001 0.00080 -0.00029 0.00051 3.11155 D32 -0.02972 -0.00001 0.00086 -0.00033 0.00053 -0.02918 D33 0.00351 -0.00001 0.00006 -0.00029 -0.00023 0.00328 D34 -3.13203 -0.00000 0.00052 0.00005 0.00057 -3.13146 D35 0.02793 -0.00000 0.00009 -0.00023 -0.00014 0.02779 D36 2.95945 0.00002 0.00188 0.00064 0.00251 2.96196 D37 -3.09429 -0.00001 -0.00080 -0.00015 -0.00095 -3.09524 D38 -0.16278 0.00001 0.00099 0.00072 0.00171 -0.16107 D39 0.00235 -0.00000 -0.00025 -0.00015 -0.00040 0.00196 D40 2.95522 0.00003 0.00187 0.00063 0.00250 2.95772 D41 3.12688 0.00000 0.00053 -0.00022 0.00031 3.12719 D42 -0.20344 0.00004 0.00265 0.00056 0.00320 -0.20024 D43 0.00631 0.00001 -0.00081 0.00001 -0.00080 0.00551 D44 -3.13607 0.00001 -0.00086 0.00005 -0.00082 -3.13689 D45 -1.71789 0.00015 -0.00139 -0.00066 -0.00205 -1.71994 D46 2.57041 0.00011 -0.00154 -0.00044 -0.00197 2.56843 D47 0.36773 0.00010 -0.00140 -0.00050 -0.00190 0.36583 D48 0.38480 0.00000 -0.00127 -0.00058 -0.00185 0.38296 D49 -1.61008 -0.00004 -0.00141 -0.00036 -0.00178 -1.61186 D50 2.47043 -0.00005 -0.00128 -0.00043 -0.00170 2.46873 D51 2.42229 0.00005 -0.00122 -0.00051 -0.00173 2.42057 D52 0.42741 0.00001 -0.00137 -0.00029 -0.00166 0.42575 D53 -1.77526 0.00000 -0.00123 -0.00035 -0.00158 -1.77685 D54 2.23020 -0.00001 0.00192 0.00090 0.00281 2.23302 D55 0.08091 -0.00003 0.00187 0.00082 0.00269 0.08360 D56 -1.98046 -0.00004 0.00192 0.00076 0.00268 -1.97778 D57 -0.66187 0.00003 0.00026 0.00020 0.00045 -0.66142 D58 -2.80407 0.00000 0.00027 0.00018 0.00045 -2.80362 D59 1.30794 0.00001 0.00025 0.00019 0.00044 1.30838 D60 1.38596 0.00002 0.00041 0.00011 0.00053 1.38649 D61 -0.75624 -0.00001 0.00042 0.00010 0.00052 -0.75572 D62 -2.92741 -0.00001 0.00040 0.00011 0.00051 -2.92690 D63 -2.75357 0.00003 0.00033 -0.00002 0.00030 -2.75327 D64 1.38741 0.00000 0.00034 -0.00003 0.00030 1.38771 D65 -0.78376 0.00001 0.00032 -0.00003 0.00029 -0.78347 D66 -1.33502 -0.00002 0.00304 0.00082 0.00387 -1.33115 D67 3.02229 0.00002 0.00290 0.00092 0.00381 3.02609 D68 0.87529 0.00001 0.00291 0.00099 0.00390 0.87919 D69 2.82348 -0.00014 0.00095 0.00051 0.00145 2.82494 D70 0.74086 -0.00003 0.00084 0.00035 0.00119 0.74206 D71 -1.34624 -0.00005 0.00114 0.00026 0.00141 -1.34483 D72 -1.34505 -0.00009 0.00094 0.00041 0.00135 -1.34370 D73 2.85552 0.00003 0.00083 0.00026 0.00109 2.85661 D74 0.76841 0.00001 0.00114 0.00017 0.00131 0.76972 D75 0.84640 -0.00009 0.00095 0.00056 0.00151 0.84791 D76 -1.23622 0.00003 0.00084 0.00040 0.00125 -1.23497 D77 2.95987 0.00001 0.00115 0.00031 0.00146 2.96133 D78 -2.91854 0.00003 -0.00082 0.00001 -0.00081 -2.91934 D79 1.37168 -0.00002 -0.00074 0.00009 -0.00065 1.37103 D80 -0.78200 -0.00001 -0.00077 -0.00005 -0.00082 -0.78282 D81 1.48840 0.00005 -0.00015 0.00028 0.00013 1.48853 D82 -1.42962 0.00005 -0.00267 -0.00065 -0.00332 -1.43294 D83 -2.76146 -0.00001 -0.00026 0.00036 0.00010 -2.76136 D84 0.60371 -0.00001 -0.00278 -0.00057 -0.00335 0.60036 D85 -0.63884 0.00000 -0.00025 0.00050 0.00025 -0.63859 D86 2.72633 0.00000 -0.00278 -0.00042 -0.00320 2.72312 D87 -0.51683 0.00004 -0.00170 -0.00072 -0.00243 -0.51926 D88 -2.66699 0.00008 -0.00180 -0.00082 -0.00262 -2.66961 D89 1.53806 0.00003 -0.00196 -0.00080 -0.00277 1.53529 D90 0.96586 0.00002 0.00108 0.00167 0.00275 0.96861 D91 -3.09067 0.00001 0.00117 0.00135 0.00252 -3.08815 D92 -0.84289 0.00010 0.00110 0.00166 0.00276 -0.84013 D93 1.75774 0.00003 0.00015 0.00132 0.00147 1.75921 D94 -0.47044 0.00003 -0.00003 0.00144 0.00141 -0.46903 D95 -2.69680 0.00001 0.00006 0.00118 0.00124 -2.69556 D96 -2.97053 -0.00003 -0.00182 -0.00129 -0.00311 -2.97364 D97 1.41487 -0.00004 -0.00215 -0.00129 -0.00343 1.41144 D98 -0.76526 -0.00000 -0.00192 -0.00115 -0.00307 -0.76833 Item Value Threshold Converged? Maximum Force 0.000270 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.013000 0.010000 NO RMS Displacement 0.003120 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443813 0.000000 3 C 4.991424 5.748337 0.000000 4 C 2.708583 2.136505 5.885452 0.000000 5 C 2.324277 2.193025 4.521837 1.383075 0.000000 6 C 2.375583 3.577316 6.696800 1.465891 2.469621 7 C 5.264842 4.824374 1.519050 5.461875 4.123889 8 C 5.991852 4.703949 2.569778 5.696868 4.515046 9 C 5.141155 3.377423 3.298545 4.399300 3.389706 10 C 4.535548 2.523506 3.471716 3.633119 2.550516 11 N 1.381026 3.545254 3.911346 2.415921 1.370270 12 N 1.286754 4.501393 6.191384 2.427107 2.739485 13 N 4.074691 1.304328 6.521315 1.383853 2.262287 14 N 3.657789 1.397263 4.390659 2.219220 1.373662 15 O 7.113822 5.064992 3.733741 6.463509 5.380540 16 O 6.143245 3.492401 4.628848 4.891109 4.199616 17 O 5.492493 8.067923 3.848926 7.470891 6.279927 18 O 3.425611 6.609621 3.188036 5.656999 4.569142 19 O 3.470320 4.274265 7.900723 2.387202 3.605553 20 O 5.947245 8.389477 3.149448 7.878518 6.636225 21 O 4.265831 3.651974 2.420776 4.207227 2.887206 22 O 4.770472 6.216132 1.441153 6.081342 4.727676 23 P 4.863034 7.327386 2.624277 6.774553 5.525835 24 H 1.088961 5.453756 4.950255 3.795704 3.280958 25 H 5.508158 1.082437 6.233773 3.194220 3.221209 26 H 6.000316 6.687788 1.095271 6.920247 5.570183 27 H 4.369176 5.474069 1.096797 5.369752 4.077793 28 H 6.084634 5.485660 2.146744 6.267121 4.943067 29 H 6.443229 5.552282 2.640366 6.378690 5.209954 30 H 4.498617 3.626195 3.112061 4.114704 3.107412 31 H 5.464450 2.674316 4.219436 4.249007 3.358937 32 H 2.096801 4.073487 3.028252 3.331097 2.090518 33 H 7.785298 6.003092 3.858558 7.338311 6.194080 34 H 5.865166 3.079877 5.168383 4.374398 3.919523 35 H 5.116380 7.577951 4.026476 6.978755 5.835031 36 H 3.771059 7.294543 3.890918 6.179760 5.202925 6 7 8 9 10 6 C 0.000000 7 C 6.537610 0.000000 8 C 6.893345 1.552960 0.000000 9 C 5.643022 2.387568 1.534326 0.000000 10 C 4.966099 2.335655 2.363061 1.541677 0.000000 11 N 2.861569 3.962482 4.672095 3.857353 3.183181 12 N 1.432848 6.337228 6.914083 5.865292 5.241893 13 N 2.584488 5.807749 5.786601 4.394678 3.627299 14 N 3.610535 3.560832 3.696052 2.520404 1.447048 15 O 7.785629 2.457276 1.414601 2.380611 2.895767 16 O 6.192636 3.655868 2.444416 1.401188 2.481992 17 O 7.734646 4.839859 6.286834 6.797595 6.328342 18 O 5.760049 4.317743 5.450090 5.481357 5.239290 19 O 1.216848 7.709914 7.983413 6.658873 6.013521 20 O 8.195412 4.620617 5.642311 6.288759 6.429846 21 O 5.322428 1.447894 2.407805 2.337662 1.421094 22 O 6.728443 2.391443 3.803314 4.401391 4.124156 23 P 7.112244 3.907997 5.176287 5.657666 5.483146 24 H 3.369527 5.504254 6.382131 5.737306 5.211347 25 H 4.606095 5.115550 4.785879 3.543504 2.795789 26 H 7.731799 2.162335 2.851456 3.899700 4.326918 27 H 6.070349 2.165922 2.810294 3.106287 3.482536 28 H 7.370577 1.096305 2.185404 3.258685 3.009059 29 H 7.474580 2.217192 1.098738 2.194582 3.337074 30 H 5.167259 2.713514 2.152094 1.101419 2.151460 31 H 5.660756 2.846931 2.719370 2.165517 1.097034 32 H 3.864721 3.224337 4.172711 3.681600 3.033659 33 H 8.627513 2.753085 1.953501 3.230925 3.741366 34 H 5.623291 4.316610 3.265322 1.935580 2.796653 35 H 7.251916 4.764758 6.275960 6.669309 5.991228 36 H 6.108431 5.131157 6.146469 6.142235 6.038758 11 12 13 14 15 11 N 0.000000 12 N 2.382266 0.000000 13 N 3.568915 3.771467 0.000000 14 N 2.487841 4.097577 2.256186 0.000000 15 O 5.748985 7.968304 6.292137 4.301473 0.000000 16 O 4.940070 6.666602 4.528488 3.178945 2.685650 17 O 5.137150 6.716662 8.483500 6.722156 7.228590 18 O 3.259965 4.663081 6.815580 5.315364 6.700916 19 O 4.077135 2.306847 3.064720 4.606263 8.821139 20 O 5.506638 7.195596 8.866605 7.011099 6.783754 21 O 2.911059 5.236420 4.568435 2.337227 3.163581 22 O 3.871996 6.037767 6.871389 4.822192 4.802232 23 P 4.377351 6.139707 7.776629 5.946163 6.294299 24 H 2.071003 2.060886 5.155907 4.537462 7.579160 25 H 4.537936 5.580326 2.131736 2.158400 4.849868 26 H 4.969174 7.204353 7.511358 5.368030 3.881656 27 H 3.393642 5.527370 6.101864 4.151699 4.168153 28 H 4.796991 7.172540 6.538185 4.288692 2.515459 29 H 5.215481 7.395922 6.551091 4.549614 2.085400 30 H 3.343141 5.239448 4.378752 2.682408 3.315992 31 H 4.138266 6.087134 3.933720 2.064627 2.680147 32 H 1.011975 3.276771 4.348825 2.801690 5.286667 33 H 6.430031 8.717175 7.226524 5.176573 0.969440 34 H 4.788568 6.222276 3.936248 3.033014 3.636330 35 H 4.757565 6.293993 7.965671 6.282178 7.147516 36 H 3.868450 4.903362 7.399594 6.048435 7.453786 16 17 18 19 20 16 O 0.000000 17 O 8.197163 0.000000 18 O 6.824408 2.585742 0.000000 19 O 7.048493 8.874916 6.887539 0.000000 20 O 7.596496 2.589211 2.612556 9.352172 0.000000 21 O 3.608150 4.955129 4.183426 6.480043 5.250605 22 O 5.786903 2.484265 2.479568 7.942965 2.651065 23 P 7.039640 1.602100 1.632268 8.287149 1.471439 24 H 6.852108 4.833312 2.721706 4.364718 5.310053 25 H 3.322186 8.777233 7.473072 5.195665 9.068908 26 H 5.095056 4.184898 3.841251 8.927267 2.982619 27 H 4.408354 4.230281 2.838389 7.249371 3.227571 28 H 4.373205 4.862740 4.910377 8.539293 4.916190 29 H 2.898084 6.476981 5.559276 8.560338 5.386532 30 H 2.080605 6.504717 4.847747 6.200493 5.784352 31 H 2.646932 7.007029 6.193320 6.622197 7.257668 32 H 4.940730 4.240178 2.559908 5.079566 4.635339 33 H 3.577931 7.239834 6.980852 9.694716 6.710724 34 H 0.970500 8.585579 6.983853 6.378753 8.007339 35 H 8.060340 0.972186 2.767322 8.373856 3.429155 36 H 7.436853 3.092382 0.972959 7.166808 2.666394 21 22 23 24 25 21 O 0.000000 22 O 2.782740 0.000000 23 P 4.212823 1.612410 0.000000 24 H 4.684771 4.530365 4.277218 0.000000 25 H 4.078827 6.799533 8.042696 6.499212 0.000000 26 H 3.375996 2.076357 2.948756 5.884839 7.091884 27 H 2.698254 2.087004 2.793251 4.339109 6.068062 28 H 2.067377 2.623548 4.208182 6.276103 5.657422 29 H 3.294448 4.042993 5.208341 6.730372 5.673683 30 H 2.645306 4.221604 5.228714 5.033116 4.048186 31 H 2.093657 4.825586 6.296532 6.174549 2.540424 32 H 2.336055 2.863866 3.454691 2.353514 4.954399 33 H 3.740603 4.890171 6.354155 8.154348 5.794261 34 H 4.034542 6.262988 7.410074 6.658229 2.982834 35 H 4.628467 2.595325 2.182805 4.542935 8.288384 36 H 5.066397 3.316274 2.171158 2.914934 8.194217 26 27 28 29 30 26 H 0.000000 27 H 1.781665 0.000000 28 H 2.488621 3.065314 0.000000 29 H 2.566464 2.739741 2.832197 0.000000 30 H 3.754341 2.564451 3.757115 2.422100 0.000000 31 H 4.971410 4.413920 3.185828 3.786858 3.053227 32 H 4.097139 2.653999 4.003383 4.690797 3.232147 33 H 3.759943 4.452290 2.520374 2.283764 4.053071 34 H 5.727234 4.781285 5.124588 3.671243 2.240972 35 H 4.553718 4.430241 4.755705 6.625436 6.450836 36 H 4.399166 3.398450 5.765465 6.128441 5.393283 31 32 33 34 35 31 H 0.000000 32 H 3.997272 0.000000 33 H 3.533136 5.858205 0.000000 34 H 3.069764 4.983225 4.541077 0.000000 35 H 6.610656 3.905960 7.235893 8.416501 0.000000 36 H 7.034980 3.327140 7.720586 7.540308 3.431073 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152078 -2.644628 -0.292962 2 6 0 3.355318 1.087198 0.690237 3 6 0 -2.291914 0.967334 -0.376427 4 6 0 3.239660 -0.974610 0.142310 5 6 0 1.936470 -0.518544 0.223525 6 6 0 3.510439 -2.372044 -0.207967 7 6 0 -1.388042 1.915702 0.392418 8 6 0 -0.762865 3.029534 -0.490880 9 6 0 0.629613 2.447809 -0.767932 10 6 0 0.935726 1.797678 0.596030 11 7 0 0.854192 -1.326931 -0.006305 12 7 0 2.327506 -3.154930 -0.409984 13 7 0 4.113893 0.056518 0.438182 14 7 0 1.990974 0.807706 0.577132 15 8 0 -0.587450 4.233296 0.231118 16 8 0 1.550113 3.421539 -1.177636 17 8 0 -4.069263 -2.012386 1.289866 18 8 0 -2.238784 -2.216797 -0.524969 19 8 0 4.615001 -2.868486 -0.327164 20 8 0 -4.539903 -1.118449 -1.094120 21 8 0 -0.285526 1.170321 0.962736 22 8 0 -2.756006 -0.039996 0.543805 23 15 0 -3.522926 -1.327401 -0.051416 24 1 0 0.269828 -3.268193 -0.429478 25 1 0 3.691566 2.075525 0.976278 26 1 0 -3.154279 1.504665 -0.785352 27 1 0 -1.746780 0.495202 -1.202795 28 1 0 -1.953293 2.365243 1.217214 29 1 0 -1.329038 3.194344 -1.417978 30 1 0 0.526872 1.640760 -1.510387 31 1 0 1.224003 2.578842 1.310288 32 1 0 -0.090437 -1.029878 0.202329 33 1 0 -1.449445 4.667232 0.323194 34 1 0 2.333550 2.966520 -1.525565 35 1 0 -3.396322 -2.100567 1.985941 36 1 0 -2.492649 -2.820123 -1.244829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2954285 0.1849790 0.1219283 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.1664134130 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RB+HF-LYP) = -1551.06673934 A.U. after 9 cycles Convg = 0.4019D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000399123 RMS 0.000075956 Step number 19 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.30D+00 RLast= 2.09D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00167 0.00402 0.00528 0.00579 0.01168 Eigenvalues --- 0.01339 0.01408 0.01545 0.02066 0.02278 Eigenvalues --- 0.02354 0.02391 0.02428 0.02615 0.02692 Eigenvalues --- 0.02863 0.02935 0.03077 0.03695 0.04216 Eigenvalues --- 0.04391 0.04561 0.05280 0.05427 0.05487 Eigenvalues --- 0.05527 0.05588 0.05682 0.05769 0.05970 Eigenvalues --- 0.06201 0.07324 0.07783 0.08064 0.08818 Eigenvalues --- 0.10124 0.11724 0.12851 0.13972 0.14370 Eigenvalues --- 0.14496 0.15257 0.15665 0.15992 0.16019 Eigenvalues --- 0.16043 0.16133 0.16307 0.16530 0.17275 Eigenvalues --- 0.18232 0.19905 0.20736 0.21283 0.22085 Eigenvalues --- 0.22735 0.22798 0.23806 0.24445 0.24711 Eigenvalues --- 0.24935 0.24998 0.25250 0.25425 0.27397 Eigenvalues --- 0.27504 0.29346 0.33989 0.34060 0.34141 Eigenvalues --- 0.34174 0.34221 0.34339 0.34445 0.38466 Eigenvalues --- 0.39282 0.39751 0.40934 0.42246 0.44166 Eigenvalues --- 0.44347 0.46173 0.47454 0.50477 0.50520 Eigenvalues --- 0.51132 0.51573 0.51951 0.54644 0.56057 Eigenvalues --- 0.56553 0.60065 0.60753 0.62030 0.65468 Eigenvalues --- 0.70418 0.77234 0.81391 0.94934 0.95917 Eigenvalues --- 1.01615 1.114711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.54569 -1.92950 0.20632 0.31327 -0.11384 DIIS coeff's: -0.07185 0.05372 0.02019 -0.01301 -0.02030 DIIS coeff's: 0.00120 0.00093 0.00329 -0.00097 0.00650 DIIS coeff's: -0.00163 Cosine: 0.613 > 0.500 Length: 0.945 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00479204 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60976 -0.00007 -0.00029 -0.00003 -0.00032 2.60944 R2 2.43161 0.00002 0.00004 0.00000 0.00004 2.43165 R3 2.05784 0.00001 -0.00014 0.00004 -0.00010 2.05774 R4 2.46482 0.00002 -0.00003 -0.00002 -0.00005 2.46477 R5 2.64044 -0.00004 -0.00015 0.00001 -0.00014 2.64031 R6 2.04551 0.00000 -0.00009 0.00004 -0.00006 2.04545 R7 2.87059 -0.00004 0.00013 -0.00009 0.00004 2.87063 R8 2.72338 0.00012 -0.00042 0.00013 -0.00029 2.72309 R9 2.06976 -0.00001 0.00004 -0.00002 0.00001 2.06977 R10 2.07265 -0.00000 -0.00002 -0.00001 -0.00003 2.07262 R11 2.61363 -0.00006 0.00023 -0.00006 0.00018 2.61381 R12 2.77013 0.00002 -0.00020 0.00004 -0.00016 2.76997 R13 2.61510 0.00005 -0.00024 0.00002 -0.00022 2.61488 R14 2.58944 0.00004 -0.00015 -0.00001 -0.00016 2.58928 R15 2.59584 0.00007 0.00006 0.00011 0.00017 2.59601 R16 2.70769 -0.00002 -0.00008 -0.00004 -0.00013 2.70756 R17 2.29951 -0.00001 0.00005 -0.00001 0.00004 2.29955 R18 2.93467 0.00002 -0.00002 0.00003 0.00001 2.93468 R19 2.73612 -0.00011 -0.00007 0.00003 -0.00004 2.73608 R20 2.07172 -0.00000 0.00008 0.00001 0.00009 2.07180 R21 2.89946 0.00005 -0.00002 0.00008 0.00005 2.89951 R22 2.67321 0.00005 0.00024 -0.00000 0.00024 2.67345 R23 2.07631 -0.00001 -0.00002 -0.00000 -0.00002 2.07629 R24 2.91335 -0.00001 -0.00013 0.00002 -0.00012 2.91323 R25 2.64786 -0.00004 -0.00010 0.00003 -0.00006 2.64780 R26 2.08138 0.00001 0.00009 0.00001 0.00009 2.08147 R27 2.73453 -0.00009 -0.00013 -0.00000 -0.00013 2.73439 R28 2.68548 -0.00011 -0.00006 -0.00004 -0.00010 2.68538 R29 2.07309 0.00001 0.00005 0.00002 0.00007 2.07317 R30 1.91236 -0.00001 -0.00013 -0.00000 -0.00014 1.91222 R31 1.83198 0.00000 0.00005 0.00001 0.00005 1.83203 R32 1.83398 -0.00001 -0.00001 0.00002 0.00001 1.83399 R33 3.02753 -0.00032 0.00005 -0.00015 -0.00011 3.02742 R34 1.83717 -0.00002 -0.00013 0.00001 -0.00012 1.83705 R35 3.08454 0.00040 -0.00055 0.00021 -0.00034 3.08420 R36 1.83863 -0.00003 -0.00018 0.00001 -0.00017 1.83845 R37 2.78062 -0.00006 -0.00013 -0.00001 -0.00014 2.78048 R38 3.04701 -0.00032 -0.00003 -0.00014 -0.00017 3.04685 A1 2.20720 -0.00002 0.00007 0.00006 0.00013 2.20733 A2 1.97973 -0.00001 0.00002 0.00002 0.00004 1.97977 A3 2.09623 0.00003 -0.00009 -0.00008 -0.00016 2.09607 A4 1.97597 -0.00003 0.00006 -0.00005 0.00001 1.97598 A5 2.20421 0.00002 -0.00008 0.00008 0.00000 2.20421 A6 2.10290 0.00001 0.00002 -0.00003 -0.00001 2.10290 A7 1.88053 -0.00020 0.00027 -0.00001 0.00026 1.88080 A8 1.92963 0.00018 -0.00035 0.00003 -0.00032 1.92930 A9 1.93301 -0.00006 -0.00018 -0.00005 -0.00024 1.93277 A10 1.90473 0.00007 -0.00007 -0.00004 -0.00012 1.90462 A11 1.91800 0.00005 0.00041 0.00002 0.00043 1.91843 A12 1.89781 -0.00002 -0.00007 0.00006 -0.00001 1.89780 A13 2.09720 -0.00002 0.00008 0.00007 0.00015 2.09736 A14 1.91452 -0.00001 0.00006 0.00002 0.00008 1.91460 A15 2.27144 0.00004 -0.00015 -0.00009 -0.00024 2.27120 A16 2.14103 0.00001 -0.00026 -0.00007 -0.00033 2.14070 A17 1.87140 0.00000 -0.00016 -0.00004 -0.00020 1.87120 A18 2.27064 -0.00002 0.00043 0.00010 0.00053 2.27118 A19 1.98456 0.00001 0.00009 -0.00003 0.00006 1.98461 A20 2.18953 -0.00001 -0.00000 -0.00005 -0.00005 2.18948 A21 2.10910 0.00000 -0.00008 0.00008 -0.00000 2.10910 A22 1.98170 0.00011 0.00004 0.00015 0.00018 1.98188 A23 1.90821 -0.00023 0.00009 -0.00004 0.00004 1.90825 A24 1.90710 0.00006 -0.00026 -0.00009 -0.00035 1.90675 A25 1.86161 0.00005 0.00013 -0.00000 0.00014 1.86175 A26 1.91918 -0.00004 -0.00006 -0.00007 -0.00013 1.91906 A27 1.88321 0.00004 0.00009 0.00005 0.00013 1.88334 A28 1.76820 -0.00007 0.00009 0.00007 0.00016 1.76836 A29 1.94975 -0.00001 0.00010 -0.00010 -0.00000 1.94975 A30 1.96067 0.00004 0.00015 -0.00001 0.00014 1.96081 A31 1.87785 0.00008 -0.00015 -0.00001 -0.00016 1.87769 A32 1.95214 -0.00003 0.00007 0.00007 0.00014 1.95228 A33 1.94649 -0.00002 -0.00024 -0.00002 -0.00025 1.94623 A34 1.75212 0.00002 -0.00019 -0.00010 -0.00029 1.75183 A35 1.96658 0.00005 -0.00009 0.00014 0.00005 1.96663 A36 1.89112 -0.00006 -0.00001 0.00002 0.00001 1.89113 A37 2.00568 0.00001 0.00007 0.00007 0.00014 2.00582 A38 1.88169 -0.00002 0.00015 -0.00017 -0.00002 1.88167 A39 1.95344 0.00001 0.00005 0.00001 0.00007 1.95351 A40 2.00616 -0.00000 0.00017 0.00015 0.00032 2.00648 A41 1.81711 0.00001 -0.00030 -0.00013 -0.00042 1.81669 A42 1.90490 -0.00001 -0.00029 -0.00008 -0.00037 1.90453 A43 1.90503 -0.00012 0.00046 0.00014 0.00059 1.90562 A44 1.87971 0.00010 -0.00010 0.00006 -0.00004 1.87967 A45 1.95214 0.00002 0.00007 -0.00016 -0.00009 1.95205 A46 2.01235 0.00001 0.00021 0.00000 0.00021 2.01256 A47 2.12259 -0.00004 -0.00006 -0.00015 -0.00021 2.12238 A48 2.12882 0.00003 0.00045 0.00028 0.00073 2.12956 A49 2.12310 0.00001 -0.00014 -0.00004 -0.00019 2.12291 A50 1.83661 0.00002 -0.00000 0.00004 0.00004 1.83666 A51 1.82627 0.00002 0.00003 0.00003 0.00007 1.82634 A52 2.18237 0.00028 0.00011 -0.00017 -0.00006 2.18231 A53 2.25873 -0.00030 0.00044 0.00022 0.00066 2.25939 A54 1.89559 0.00001 -0.00016 -0.00002 -0.00019 1.89541 A55 1.88528 0.00000 -0.00019 0.00024 0.00005 1.88533 A56 1.98467 -0.00000 -0.00036 0.00002 -0.00034 1.98433 A57 1.92544 -0.00002 0.00048 -0.00038 0.00010 1.92554 A58 1.90231 0.00003 -0.00047 -0.00011 -0.00056 1.90175 A59 2.06637 0.00003 -0.00045 0.00007 -0.00038 2.06599 A60 1.85272 -0.00001 0.00035 0.00016 0.00051 1.85323 A61 2.00236 -0.00001 -0.00003 0.00010 0.00007 2.00243 A62 1.76656 0.00001 -0.00027 -0.00011 -0.00038 1.76618 A63 1.99932 0.00001 -0.00050 -0.00030 -0.00079 1.99853 A64 1.73955 -0.00008 -0.00003 -0.00005 -0.00008 1.73947 A65 2.06797 0.00007 0.00051 0.00021 0.00071 2.06868 D1 -0.04826 0.00001 0.00101 -0.00018 0.00082 -0.04743 D2 -2.98324 -0.00001 -0.00222 -0.00092 -0.00314 -2.98638 D3 3.09985 0.00001 0.00056 0.00000 0.00056 3.10042 D4 0.16487 -0.00001 -0.00267 -0.00074 -0.00340 0.16147 D5 0.03158 -0.00001 -0.00049 0.00001 -0.00048 0.03110 D6 -3.11692 -0.00001 -0.00002 -0.00019 -0.00021 -3.11713 D7 -0.00206 0.00001 -0.00042 0.00007 -0.00035 -0.00240 D8 3.12400 0.00002 0.00002 0.00007 0.00009 3.12409 D9 0.00008 -0.00001 0.00070 -0.00023 0.00047 0.00055 D10 -2.96627 0.00004 -0.00259 -0.00069 -0.00327 -2.96954 D11 -3.12699 -0.00002 0.00029 -0.00023 0.00006 -3.12693 D12 0.18984 0.00003 -0.00300 -0.00069 -0.00368 0.18617 D13 3.10069 -0.00010 0.00165 0.00051 0.00217 3.10286 D14 1.02431 -0.00008 0.00141 0.00045 0.00185 1.02616 D15 -1.03317 -0.00003 0.00141 0.00046 0.00187 -1.03130 D16 -1.10238 -0.00004 0.00153 0.00047 0.00200 -1.10038 D17 3.10443 -0.00002 0.00128 0.00040 0.00168 3.10611 D18 1.04695 0.00003 0.00129 0.00042 0.00170 1.04865 D19 1.00244 0.00001 0.00109 0.00053 0.00162 1.00406 D20 -1.07394 0.00003 0.00084 0.00046 0.00130 -1.07264 D21 -3.13142 0.00008 0.00084 0.00048 0.00132 -3.13010 D22 -2.95560 0.00027 0.00801 0.00308 0.01109 -2.94451 D23 1.23167 0.00014 0.00831 0.00308 0.01139 1.24306 D24 -0.84791 0.00010 0.00819 0.00302 0.01121 -0.83670 D25 0.00550 0.00000 -0.00086 0.00028 -0.00058 0.00493 D26 3.13223 0.00000 -0.00030 -0.00007 -0.00036 3.13187 D27 -3.13003 0.00000 -0.00011 0.00009 -0.00002 -3.13005 D28 -0.00331 0.00000 0.00045 -0.00026 0.00019 -0.00311 D29 -0.02258 -0.00001 0.00131 -0.00043 0.00089 -0.02169 D30 3.11987 -0.00001 0.00126 -0.00022 0.00105 3.12092 D31 3.11155 -0.00000 0.00039 -0.00018 0.00020 3.11176 D32 -0.02918 -0.00001 0.00034 0.00003 0.00036 -0.02882 D33 0.00328 -0.00001 -0.00003 0.00012 0.00009 0.00337 D34 -3.13146 -0.00001 0.00082 -0.00010 0.00072 -3.13074 D35 0.02779 -0.00000 -0.00028 0.00003 -0.00026 0.02753 D36 2.96196 0.00001 0.00289 0.00071 0.00360 2.96556 D37 -3.09524 -0.00000 -0.00098 0.00046 -0.00052 -3.09576 D38 -0.16107 0.00001 0.00219 0.00115 0.00334 -0.15773 D39 0.00196 0.00001 -0.00066 0.00029 -0.00038 0.00158 D40 2.95772 0.00003 0.00276 0.00072 0.00348 2.96120 D41 3.12719 0.00000 -0.00005 -0.00010 -0.00015 3.12704 D42 -0.20024 0.00003 0.00337 0.00034 0.00371 -0.19653 D43 0.00551 0.00001 -0.00069 0.00029 -0.00039 0.00512 D44 -3.13689 0.00002 -0.00064 0.00009 -0.00055 -3.13744 D45 -1.71994 0.00018 -0.00215 -0.00078 -0.00293 -1.72287 D46 2.56843 0.00013 -0.00207 -0.00077 -0.00283 2.56560 D47 0.36583 0.00012 -0.00194 -0.00066 -0.00260 0.36323 D48 0.38296 0.00000 -0.00194 -0.00074 -0.00268 0.38028 D49 -1.61186 -0.00005 -0.00185 -0.00073 -0.00258 -1.61443 D50 2.46873 -0.00006 -0.00173 -0.00062 -0.00235 2.46638 D51 2.42057 0.00006 -0.00179 -0.00072 -0.00251 2.41805 D52 0.42575 0.00000 -0.00171 -0.00071 -0.00241 0.42334 D53 -1.77685 -0.00000 -0.00158 -0.00060 -0.00219 -1.77903 D54 2.23302 -0.00000 0.00304 0.00127 0.00431 2.23732 D55 0.08360 -0.00004 0.00286 0.00111 0.00398 0.08758 D56 -1.97778 -0.00003 0.00282 0.00117 0.00399 -1.97379 D57 -0.66142 0.00004 0.00043 0.00016 0.00059 -0.66083 D58 -2.80362 -0.00000 0.00051 0.00007 0.00058 -2.80305 D59 1.30838 -0.00000 0.00051 -0.00006 0.00045 1.30883 D60 1.38649 0.00003 0.00052 0.00008 0.00060 1.38709 D61 -0.75572 -0.00001 0.00060 -0.00001 0.00059 -0.75513 D62 -2.92690 -0.00001 0.00060 -0.00014 0.00046 -2.92644 D63 -2.75327 0.00005 0.00017 0.00010 0.00027 -2.75300 D64 1.38771 0.00001 0.00025 0.00001 0.00025 1.38796 D65 -0.78347 0.00001 0.00025 -0.00012 0.00013 -0.78335 D66 -1.33115 -0.00003 0.00410 0.00080 0.00490 -1.32625 D67 3.02609 0.00001 0.00403 0.00077 0.00480 3.03090 D68 0.87919 0.00001 0.00419 0.00070 0.00489 0.88408 D69 2.82494 -0.00017 0.00176 0.00066 0.00242 2.82736 D70 0.74206 -0.00003 0.00131 0.00049 0.00180 0.74386 D71 -1.34483 -0.00006 0.00153 0.00078 0.00231 -1.34252 D72 -1.34370 -0.00010 0.00156 0.00080 0.00236 -1.34133 D73 2.85661 0.00004 0.00111 0.00064 0.00174 2.85835 D74 0.76972 0.00001 0.00133 0.00092 0.00226 0.77198 D75 0.84791 -0.00011 0.00180 0.00074 0.00254 0.85045 D76 -1.23497 0.00003 0.00135 0.00057 0.00192 -1.23305 D77 2.96133 0.00001 0.00157 0.00086 0.00243 2.96376 D78 -2.91934 0.00004 -0.00077 -0.00008 -0.00085 -2.92019 D79 1.37103 -0.00002 -0.00051 -0.00010 -0.00061 1.37042 D80 -0.78282 -0.00000 -0.00081 0.00006 -0.00075 -0.78357 D81 1.48853 0.00006 0.00064 0.00047 0.00110 1.48963 D82 -1.43294 0.00007 -0.00343 -0.00008 -0.00351 -1.43645 D83 -2.76136 -0.00001 0.00068 0.00049 0.00118 -2.76018 D84 0.60036 0.00000 -0.00338 -0.00005 -0.00343 0.59693 D85 -0.63859 0.00000 0.00097 0.00042 0.00140 -0.63719 D86 2.72312 0.00001 -0.00309 -0.00012 -0.00321 2.71991 D87 -0.51926 0.00004 -0.00262 -0.00102 -0.00364 -0.52290 D88 -2.66961 0.00010 -0.00289 -0.00120 -0.00409 -2.67370 D89 1.53529 0.00005 -0.00311 -0.00127 -0.00437 1.53092 D90 0.96861 0.00001 0.00274 0.00212 0.00485 0.97346 D91 -3.08815 0.00002 0.00234 0.00193 0.00427 -3.08388 D92 -0.84013 0.00010 0.00277 0.00217 0.00494 -0.83520 D93 1.75921 0.00002 0.00040 0.00170 0.00210 1.76131 D94 -0.46903 0.00003 0.00052 0.00165 0.00217 -0.46686 D95 -2.69556 0.00000 0.00019 0.00160 0.00179 -2.69377 D96 -2.97364 -0.00005 -0.00471 -0.00184 -0.00655 -2.98019 D97 1.41144 -0.00002 -0.00500 -0.00197 -0.00697 1.40447 D98 -0.76833 -0.00001 -0.00464 -0.00167 -0.00631 -0.77465 Item Value Threshold Converged? Maximum Force 0.000399 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.018499 0.010000 NO RMS Displacement 0.004794 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443697 0.000000 3 C 5.004183 5.752717 0.000000 4 C 2.708340 2.136426 5.894462 0.000000 5 C 2.324220 2.193095 4.530139 1.383170 0.000000 6 C 2.375420 3.577099 6.708160 1.465804 2.469736 7 C 5.271023 4.824415 1.519070 5.464921 4.127143 8 C 5.997155 4.703702 2.569956 5.699723 4.517788 9 C 5.144615 3.378038 3.300714 4.402138 3.391964 10 C 4.536372 2.523337 3.473228 3.633455 2.550927 11 N 1.380856 3.545319 3.922499 2.415715 1.370185 12 N 1.286775 4.501320 6.204309 2.427023 2.739661 13 N 4.074372 1.304301 6.528090 1.383737 2.262335 14 N 3.657934 1.397191 4.395192 2.219204 1.373751 15 O 7.117877 5.063018 3.733232 6.464363 5.382064 16 O 6.145223 3.491954 4.630754 4.892572 4.200522 17 O 5.494729 8.065230 3.848768 7.469980 6.278693 18 O 3.426659 6.599327 3.182952 5.651638 4.560902 19 O 3.470224 4.273896 7.912358 2.387109 3.605662 20 O 5.951624 8.390065 3.151920 7.881080 6.637788 21 O 4.266794 3.652012 2.420810 4.207499 2.887619 22 O 4.786216 6.222110 1.441000 6.092200 4.737920 23 P 4.869112 7.326022 2.623776 6.776554 5.526639 24 H 1.088909 5.453649 4.963631 3.795420 3.280841 25 H 5.508044 1.082406 6.235944 3.194102 3.221250 26 H 6.014421 6.690921 1.095277 6.929119 5.578179 27 H 4.382846 5.481120 1.096784 5.381471 4.087894 28 H 6.089856 5.482835 2.146542 6.267587 4.944390 29 H 6.450154 5.552870 2.640262 6.383082 5.213653 30 H 4.503653 3.628831 3.115385 4.120203 3.111389 31 H 5.464477 2.673742 4.218415 4.248426 3.358751 32 H 2.096465 4.074263 3.037307 3.331350 2.090792 33 H 7.788654 6.000114 3.855374 7.338288 6.194513 34 H 5.866038 3.079882 5.171102 4.375754 3.919829 35 H 5.121081 7.573398 4.022984 6.977867 5.833374 36 H 3.765673 7.280758 3.885340 6.169906 5.190379 6 7 8 9 10 6 C 0.000000 7 C 6.541998 0.000000 8 C 6.897662 1.552966 0.000000 9 C 5.646873 2.387750 1.534355 0.000000 10 C 4.966625 2.335132 2.362750 1.541614 0.000000 11 N 2.861376 3.968186 4.676733 3.860309 3.184180 12 N 1.432781 6.343053 6.919500 5.869397 5.242756 13 N 2.584161 5.809087 5.787856 4.396645 3.627357 14 N 3.610524 3.561704 3.696274 2.520548 1.446978 15 O 7.787634 2.457384 1.414728 2.380597 2.895801 16 O 6.195081 3.655901 2.444454 1.401154 2.482021 17 O 7.735066 4.839568 6.286638 6.795866 6.324961 18 O 5.759434 4.307811 5.439759 5.469348 5.225454 19 O 1.216869 7.714140 7.987835 6.663053 6.013962 20 O 8.199665 4.623980 5.646025 6.290115 6.429512 21 O 5.322812 1.447872 2.407915 2.337190 1.421043 22 O 6.741755 2.391566 3.803493 4.404020 4.126623 23 P 7.116756 3.906732 5.175120 5.655552 5.479592 24 H 3.369289 5.511187 6.387895 5.740584 5.212232 25 H 4.605806 5.113996 4.783830 3.542758 2.795309 26 H 7.743848 2.162124 2.850485 3.900715 4.327349 27 H 6.084504 2.165758 2.811008 3.109668 3.485154 28 H 7.372465 1.096351 2.185351 3.258033 3.006996 29 H 7.481026 2.217291 1.098727 2.194700 3.336805 30 H 5.174124 2.714000 2.152164 1.101469 2.151428 31 H 5.660091 2.844202 2.717472 2.165215 1.097072 32 H 3.864754 3.229954 4.176060 3.682584 3.034849 33 H 8.628830 2.750785 1.953510 3.231112 3.739763 34 H 5.625531 4.316711 3.265453 1.935585 2.796463 35 H 7.253584 4.759406 6.270859 6.664165 5.984450 36 H 6.103015 5.120762 6.134901 6.127660 6.022682 11 12 13 14 15 11 N 0.000000 12 N 2.382209 0.000000 13 N 3.568742 3.771203 0.000000 14 N 2.488153 4.097781 2.256111 0.000000 15 O 5.752795 7.971851 6.291161 4.300977 0.000000 16 O 4.941618 6.669210 4.529289 3.178042 2.685324 17 O 5.137590 6.718663 8.481537 6.719855 7.229146 18 O 3.253596 4.665788 6.808144 5.303914 6.690725 19 O 4.076975 2.306804 3.064264 4.606150 8.822808 20 O 5.509197 7.200697 8.868337 7.011318 6.788778 21 O 2.912268 5.237246 4.568485 2.337620 3.165264 22 O 3.885766 6.053132 6.879801 4.828549 4.801562 23 P 4.380290 6.146123 7.777046 5.944557 6.293608 24 H 2.070838 2.060765 5.155562 4.537633 7.584110 25 H 4.538040 5.580209 2.131685 2.158306 4.845951 26 H 4.980687 7.218669 7.517386 5.371522 3.879368 27 H 3.405424 5.542197 6.111717 4.157835 4.168595 28 H 4.801703 7.176678 6.536446 4.287595 2.514874 29 H 5.221077 7.403438 6.553714 4.550223 2.085328 30 H 3.347063 5.245991 4.383387 2.683628 3.316033 31 H 4.138695 6.086922 3.932978 2.064568 2.678312 32 H 1.011902 3.276686 4.349293 2.802636 5.290606 33 H 6.432868 8.720107 7.224672 5.174842 0.969468 34 H 4.788952 6.224144 3.937537 3.031743 3.635968 35 H 4.758736 6.298407 7.962804 6.278052 7.142028 36 H 3.856793 4.900598 7.388181 6.033603 7.442753 16 17 18 19 20 16 O 0.000000 17 O 8.195459 0.000000 18 O 6.812471 2.586050 0.000000 19 O 7.051381 8.875371 6.888376 0.000000 20 O 7.598280 2.589161 2.611680 9.357092 0.000000 21 O 3.608038 4.951269 4.168202 6.480270 5.249033 22 O 5.789227 2.483761 2.479277 7.956337 2.651490 23 P 7.037662 1.602042 1.632089 8.292196 1.471367 24 H 6.853998 4.837387 2.727463 4.364545 5.315087 25 H 3.320449 8.773887 7.461498 5.195166 9.068766 26 H 5.095591 4.189424 3.841783 8.939752 2.992211 27 H 4.411858 4.226432 2.829875 7.264235 3.223778 28 H 4.372164 4.864741 4.902613 8.540613 4.923084 29 H 2.898348 6.477591 5.550747 8.567274 5.391107 30 H 2.080660 6.502836 4.836397 6.208093 5.784582 31 H 2.647443 7.002339 6.178737 6.621241 7.256652 32 H 4.940715 4.240559 2.548147 5.079618 4.635084 33 H 3.579100 7.238539 6.970071 9.695804 6.715599 34 H 0.970505 8.583282 6.971827 6.381752 8.008259 35 H 8.054980 0.972124 2.769510 8.375638 3.428807 36 H 7.422062 3.093626 0.972867 7.163260 2.664868 21 22 23 24 25 21 O 0.000000 22 O 2.784067 0.000000 23 P 4.207964 1.612323 0.000000 24 H 4.685912 4.547432 4.285332 0.000000 25 H 4.078726 6.803289 8.040132 6.499131 0.000000 26 H 3.375901 2.076146 2.953456 5.900415 7.092288 27 H 2.697498 2.087168 2.788647 4.352074 6.073019 28 H 2.067488 2.622607 4.209088 6.282961 5.652809 29 H 3.293963 4.042738 5.207954 6.737700 5.672215 30 H 2.643811 4.225551 5.226672 5.037299 4.049309 31 H 2.093582 4.825197 6.291663 6.174782 2.539843 32 H 2.338101 2.877306 3.455347 2.352930 4.955299 33 H 3.739750 4.885614 6.351979 8.158737 5.789403 34 H 4.033896 6.266334 7.407918 6.658754 2.982017 35 H 4.621054 2.592443 2.182483 4.550848 8.282520 36 H 5.049863 3.315624 2.170998 2.912972 8.179487 26 27 28 29 30 26 H 0.000000 27 H 1.781653 0.000000 28 H 2.488719 3.065052 0.000000 29 H 2.565433 2.739777 2.833024 0.000000 30 H 3.756931 2.569074 3.757230 2.422245 0.000000 31 H 4.968874 4.414746 3.180567 3.785183 3.053209 32 H 4.106343 2.660556 4.009563 4.693891 3.231964 33 H 3.755341 4.450684 2.516805 2.285069 4.053495 34 H 5.728799 4.785852 5.123474 3.671807 2.241286 35 H 4.553532 4.425526 4.750691 6.621383 6.446866 36 H 4.400024 3.387869 5.758157 6.118673 5.378496 31 32 33 34 35 31 H 0.000000 32 H 3.998692 0.000000 33 H 3.529132 5.860936 0.000000 34 H 3.070567 4.981783 4.542138 0.000000 35 H 6.601689 3.907446 7.227530 8.411347 0.000000 36 H 7.018632 3.310815 7.709895 7.524756 3.434844 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162564 -2.644996 -0.295443 2 6 0 3.351447 1.094782 0.689084 3 6 0 -2.300702 0.966298 -0.374142 4 6 0 3.243439 -0.967696 0.142429 5 6 0 1.938509 -0.515898 0.221132 6 6 0 3.519658 -2.364531 -0.205622 7 6 0 -1.393933 1.912757 0.393685 8 6 0 -0.771363 3.028478 -0.489082 9 6 0 0.621652 2.449173 -0.768650 10 6 0 0.929727 1.797240 0.593938 11 7 0 0.859667 -1.328361 -0.009982 12 7 0 2.339906 -3.151585 -0.409567 13 7 0 4.113740 0.066415 0.438941 14 7 0 1.988276 0.810931 0.573611 15 8 0 -0.596581 4.231708 0.234204 16 8 0 1.540379 3.424827 -1.177642 17 8 0 -4.061959 -2.024377 1.289246 18 8 0 -2.228887 -2.212257 -0.525197 19 8 0 4.626182 -2.857432 -0.321479 20 8 0 -4.538167 -1.133491 -1.094722 21 8 0 -0.289887 1.165834 0.958948 22 8 0 -2.764389 -0.041293 0.545769 23 15 0 -3.520425 -1.334184 -0.051245 24 1 0 0.282778 -3.271595 -0.433550 25 1 0 3.684030 2.084384 0.974881 26 1 0 -3.163160 1.505438 -0.780499 27 1 0 -1.757873 0.494738 -1.202334 28 1 0 -1.956648 2.360681 1.221153 29 1 0 -1.338976 3.193924 -1.415173 30 1 0 0.519229 1.643148 -1.512335 31 1 0 1.215240 2.578177 1.309610 32 1 0 -0.086854 -1.034129 0.193666 33 1 0 -1.459811 4.662054 0.331690 34 1 0 2.324398 2.971504 -1.526487 35 1 0 -3.389679 -2.103512 1.986958 36 1 0 -2.476925 -2.815645 -1.246910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2955003 0.1848532 0.1218723 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.0097315246 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RB+HF-LYP) = -1551.06674231 A.U. after 9 cycles Convg = 0.5913D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000608964 RMS 0.000095758 Step number 20 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.77D+00 RLast= 3.22D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00100 0.00396 0.00491 0.00585 0.01148 Eigenvalues --- 0.01332 0.01411 0.01412 0.02039 0.02275 Eigenvalues --- 0.02356 0.02375 0.02427 0.02593 0.02707 Eigenvalues --- 0.02853 0.02938 0.03079 0.03667 0.04169 Eigenvalues --- 0.04286 0.04376 0.05272 0.05439 0.05493 Eigenvalues --- 0.05536 0.05609 0.05682 0.05745 0.05972 Eigenvalues --- 0.06181 0.07339 0.07834 0.08154 0.08767 Eigenvalues --- 0.10152 0.11728 0.12876 0.13915 0.14319 Eigenvalues --- 0.14565 0.15330 0.15646 0.15986 0.16019 Eigenvalues --- 0.16048 0.16121 0.16421 0.16646 0.17328 Eigenvalues --- 0.18388 0.19995 0.20756 0.21225 0.22104 Eigenvalues --- 0.22736 0.22892 0.23850 0.24288 0.24763 Eigenvalues --- 0.24921 0.24997 0.25378 0.25497 0.27387 Eigenvalues --- 0.27555 0.28780 0.33837 0.34071 0.34136 Eigenvalues --- 0.34180 0.34211 0.34288 0.34500 0.38633 Eigenvalues --- 0.39255 0.39799 0.41124 0.41962 0.44273 Eigenvalues --- 0.44325 0.46128 0.49415 0.50529 0.51077 Eigenvalues --- 0.51201 0.51610 0.51648 0.54958 0.56282 Eigenvalues --- 0.56571 0.59787 0.60700 0.62556 0.65394 Eigenvalues --- 0.69894 0.77241 0.81392 0.94871 0.95818 Eigenvalues --- 0.99567 1.195761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.469 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.11840 -2.41748 -0.78354 1.15745 0.20885 DIIS coeff's: -0.35220 0.04094 0.00653 0.01233 0.00880 DIIS coeff's: -0.00115 -0.01264 0.00708 0.00496 0.00167 Cosine: 0.646 > 0.500 Length: 1.109 GDIIS step was calculated using 15 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00851020 RMS(Int)= 0.00003501 Iteration 2 RMS(Cart)= 0.00008844 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60944 -0.00001 -0.00044 0.00001 -0.00043 2.60901 R2 2.43165 0.00001 0.00000 0.00004 0.00004 2.43170 R3 2.05774 0.00007 -0.00009 0.00004 -0.00005 2.05769 R4 2.46477 0.00004 -0.00009 -0.00002 -0.00012 2.46466 R5 2.64031 0.00000 -0.00018 0.00006 -0.00013 2.64018 R6 2.04545 0.00002 -0.00004 -0.00001 -0.00004 2.04541 R7 2.87063 -0.00009 -0.00002 -0.00004 -0.00006 2.87056 R8 2.72309 0.00017 0.00007 -0.00004 0.00003 2.72312 R9 2.06977 -0.00001 -0.00003 0.00001 -0.00002 2.06975 R10 2.07262 -0.00001 -0.00011 -0.00001 -0.00011 2.07251 R11 2.61381 -0.00010 0.00014 0.00002 0.00016 2.61397 R12 2.76997 0.00008 -0.00015 0.00006 -0.00009 2.76988 R13 2.61488 0.00011 -0.00023 0.00003 -0.00020 2.61469 R14 2.58928 0.00008 -0.00017 -0.00000 -0.00017 2.58910 R15 2.59601 -0.00001 0.00038 -0.00007 0.00031 2.59632 R16 2.70756 0.00001 -0.00019 -0.00006 -0.00025 2.70731 R17 2.29955 -0.00002 0.00002 0.00000 0.00002 2.29957 R18 2.93468 0.00006 -0.00001 0.00016 0.00016 2.93484 R19 2.73608 -0.00012 -0.00000 -0.00000 -0.00001 2.73608 R20 2.07180 -0.00000 0.00009 0.00003 0.00013 2.07193 R21 2.89951 0.00004 0.00006 -0.00004 0.00002 2.89953 R22 2.67345 -0.00000 0.00033 -0.00001 0.00032 2.67377 R23 2.07629 -0.00000 -0.00004 0.00001 -0.00002 2.07627 R24 2.91323 -0.00000 -0.00002 -0.00005 -0.00007 2.91316 R25 2.64780 -0.00004 -0.00015 -0.00006 -0.00020 2.64759 R26 2.08147 -0.00000 0.00009 0.00004 0.00013 2.08160 R27 2.73439 -0.00012 -0.00032 -0.00007 -0.00038 2.73401 R28 2.68538 -0.00013 -0.00011 0.00002 -0.00009 2.68529 R29 2.07317 -0.00000 0.00007 0.00003 0.00009 2.07326 R30 1.91222 0.00005 -0.00016 0.00001 -0.00015 1.91207 R31 1.83203 -0.00001 0.00006 0.00001 0.00006 1.83209 R32 1.83399 -0.00001 -0.00001 -0.00001 -0.00002 1.83397 R33 3.02742 -0.00031 -0.00037 -0.00020 -0.00057 3.02685 R34 1.83705 0.00004 -0.00008 -0.00003 -0.00011 1.83694 R35 3.08420 0.00061 0.00026 0.00028 0.00054 3.08474 R36 1.83845 0.00005 -0.00019 0.00004 -0.00016 1.83829 R37 2.78048 0.00003 -0.00020 0.00004 -0.00016 2.78032 R38 3.04685 -0.00029 -0.00042 -0.00023 -0.00065 3.04620 A1 2.20733 -0.00002 0.00032 -0.00002 0.00030 2.20763 A2 1.97977 -0.00001 0.00003 0.00004 0.00007 1.97984 A3 2.09607 0.00003 -0.00034 -0.00002 -0.00036 2.09570 A4 1.97598 -0.00005 0.00012 -0.00001 0.00011 1.97609 A5 2.20421 0.00004 0.00006 -0.00001 0.00005 2.20427 A6 2.10290 0.00001 -0.00018 0.00002 -0.00015 2.10275 A7 1.88080 -0.00025 0.00007 0.00028 0.00036 1.88115 A8 1.92930 0.00022 0.00004 -0.00014 -0.00011 1.92919 A9 1.93277 -0.00008 -0.00041 0.00009 -0.00032 1.93245 A10 1.90462 0.00008 -0.00034 -0.00022 -0.00056 1.90406 A11 1.91843 0.00006 0.00058 -0.00009 0.00050 1.91893 A12 1.89780 -0.00003 0.00007 0.00007 0.00014 1.89794 A13 2.09736 -0.00004 0.00033 -0.00004 0.00029 2.09765 A14 1.91460 -0.00002 0.00017 0.00001 0.00018 1.91478 A15 2.27120 0.00006 -0.00050 0.00002 -0.00048 2.27073 A16 2.14070 0.00006 -0.00051 0.00002 -0.00050 2.14020 A17 1.87120 0.00003 -0.00026 -0.00001 -0.00027 1.87092 A18 2.27118 -0.00008 0.00077 -0.00000 0.00076 2.27194 A19 1.98461 0.00000 -0.00000 0.00002 0.00002 1.98463 A20 2.18948 -0.00001 -0.00006 -0.00005 -0.00011 2.18936 A21 2.10910 0.00001 0.00006 0.00003 0.00009 2.10919 A22 1.98188 0.00013 0.00028 0.00009 0.00038 1.98226 A23 1.90825 -0.00029 -0.00005 -0.00006 -0.00011 1.90814 A24 1.90675 0.00010 -0.00052 0.00012 -0.00040 1.90635 A25 1.86175 0.00008 0.00028 0.00001 0.00029 1.86204 A26 1.91906 -0.00006 -0.00016 -0.00024 -0.00040 1.91866 A27 1.88334 0.00005 0.00018 0.00008 0.00026 1.88360 A28 1.76836 -0.00010 0.00019 0.00016 0.00035 1.76871 A29 1.94975 0.00000 -0.00004 0.00010 0.00006 1.94981 A30 1.96081 0.00005 0.00029 -0.00016 0.00013 1.96095 A31 1.87769 0.00011 -0.00025 0.00001 -0.00024 1.87745 A32 1.95228 -0.00004 0.00023 -0.00009 0.00013 1.95241 A33 1.94623 -0.00002 -0.00038 0.00000 -0.00038 1.94586 A34 1.75183 0.00002 -0.00041 -0.00001 -0.00042 1.75141 A35 1.96663 0.00005 0.00005 -0.00014 -0.00009 1.96654 A36 1.89113 -0.00007 0.00008 -0.00001 0.00007 1.89120 A37 2.00582 0.00001 0.00016 0.00003 0.00020 2.00602 A38 1.88167 -0.00004 -0.00009 0.00003 -0.00006 1.88162 A39 1.95351 0.00002 0.00014 0.00009 0.00023 1.95374 A40 2.00648 -0.00001 0.00043 0.00011 0.00054 2.00702 A41 1.81669 0.00003 -0.00055 -0.00013 -0.00068 1.81601 A42 1.90453 -0.00000 -0.00059 0.00009 -0.00050 1.90403 A43 1.90562 -0.00018 0.00094 -0.00009 0.00084 1.90647 A44 1.87967 0.00012 -0.00018 -0.00007 -0.00025 1.87942 A45 1.95205 0.00003 -0.00004 0.00009 0.00005 1.95211 A46 2.01256 -0.00002 0.00022 0.00001 0.00023 2.01279 A47 2.12238 -0.00003 -0.00080 0.00000 -0.00080 2.12158 A48 2.12956 0.00005 0.00158 0.00014 0.00172 2.13127 A49 2.12291 0.00002 -0.00032 0.00002 -0.00030 2.12261 A50 1.83666 0.00001 -0.00003 -0.00001 -0.00004 1.83662 A51 1.82634 0.00004 -0.00000 0.00002 0.00002 1.82636 A52 2.18231 0.00032 -0.00027 -0.00014 -0.00041 2.18189 A53 2.25939 -0.00036 0.00110 0.00014 0.00124 2.26063 A54 1.89541 0.00002 -0.00031 0.00012 -0.00018 1.89522 A55 1.88533 -0.00001 0.00017 -0.00021 -0.00004 1.88528 A56 1.98433 0.00003 -0.00035 0.00010 -0.00024 1.98409 A57 1.92554 -0.00005 -0.00029 -0.00027 -0.00056 1.92498 A58 1.90175 0.00000 -0.00087 -0.00017 -0.00104 1.90071 A59 2.06599 0.00014 -0.00023 0.00018 -0.00005 2.06594 A60 1.85323 -0.00004 0.00043 0.00031 0.00074 1.85397 A61 2.00243 -0.00000 0.00009 0.00008 0.00017 2.00260 A62 1.76618 0.00000 -0.00050 -0.00016 -0.00066 1.76552 A63 1.99853 0.00004 -0.00116 -0.00050 -0.00166 1.99687 A64 1.73947 -0.00008 -0.00008 0.00006 -0.00001 1.73946 A65 2.06868 0.00006 0.00124 0.00026 0.00150 2.07018 D1 -0.04743 0.00001 0.00097 0.00008 0.00104 -0.04639 D2 -2.98638 -0.00001 -0.00460 -0.00078 -0.00537 -2.99175 D3 3.10042 0.00001 0.00034 -0.00004 0.00030 3.10072 D4 0.16147 -0.00001 -0.00523 -0.00089 -0.00611 0.15535 D5 0.03110 -0.00001 -0.00049 -0.00032 -0.00081 0.03029 D6 -3.11713 -0.00001 0.00017 -0.00020 -0.00002 -3.11715 D7 -0.00240 0.00002 -0.00038 0.00001 -0.00038 -0.00278 D8 3.12409 0.00003 0.00057 0.00020 0.00077 3.12487 D9 0.00055 -0.00002 0.00042 0.00022 0.00063 0.00118 D10 -2.96954 0.00006 -0.00439 0.00004 -0.00434 -2.97388 D11 -3.12693 -0.00003 -0.00047 0.00003 -0.00044 -3.12737 D12 0.18617 0.00005 -0.00528 -0.00014 -0.00542 0.18075 D13 3.10286 -0.00012 0.00341 0.00075 0.00417 3.10702 D14 1.02616 -0.00010 0.00291 0.00072 0.00363 1.02979 D15 -1.03130 -0.00004 0.00303 0.00060 0.00362 -1.02768 D16 -1.10038 -0.00005 0.00306 0.00058 0.00364 -1.09673 D17 3.10611 -0.00003 0.00256 0.00055 0.00311 3.10922 D18 1.04865 0.00003 0.00268 0.00042 0.00310 1.05175 D19 1.00406 0.00002 0.00290 0.00063 0.00353 1.00758 D20 -1.07264 0.00004 0.00239 0.00060 0.00299 -1.06965 D21 -3.13010 0.00010 0.00251 0.00047 0.00298 -3.12712 D22 -2.94451 0.00033 0.01746 0.00363 0.02109 -2.92343 D23 1.24306 0.00016 0.01757 0.00376 0.02133 1.26439 D24 -0.83670 0.00011 0.01735 0.00386 0.02121 -0.81549 D25 0.00493 0.00001 0.00045 -0.00005 0.00039 0.00532 D26 3.13187 0.00001 -0.00026 0.00016 -0.00009 3.13177 D27 -3.13005 0.00001 0.00075 0.00015 0.00091 -3.12915 D28 -0.00311 0.00000 0.00005 0.00037 0.00042 -0.00269 D29 -0.02169 -0.00001 0.00008 -0.00017 -0.00008 -0.02178 D30 3.12092 -0.00003 0.00032 -0.00048 -0.00017 3.12075 D31 3.11176 -0.00000 -0.00029 -0.00042 -0.00071 3.11105 D32 -0.02882 -0.00002 -0.00006 -0.00074 -0.00079 -0.02961 D33 0.00337 -0.00001 0.00020 -0.00023 -0.00003 0.00334 D34 -3.13074 -0.00002 0.00055 0.00000 0.00055 -3.13020 D35 0.02753 -0.00001 -0.00092 0.00011 -0.00081 0.02672 D36 2.96556 -0.00001 0.00436 0.00095 0.00532 2.97088 D37 -3.09576 -0.00001 -0.00003 -0.00016 -0.00019 -3.09595 D38 -0.15773 -0.00000 0.00525 0.00068 0.00594 -0.15178 D39 0.00158 0.00001 -0.00026 -0.00034 -0.00061 0.00097 D40 2.96120 0.00002 0.00463 -0.00020 0.00444 2.96564 D41 3.12704 0.00001 -0.00105 -0.00011 -0.00116 3.12588 D42 -0.19653 0.00002 0.00385 0.00004 0.00389 -0.19264 D43 0.00512 0.00001 -0.00007 0.00034 0.00027 0.00539 D44 -3.13744 0.00002 -0.00029 0.00065 0.00035 -3.13709 D45 -1.72287 0.00024 -0.00396 -0.00135 -0.00531 -1.72818 D46 2.56560 0.00017 -0.00375 -0.00148 -0.00523 2.56037 D47 0.36323 0.00015 -0.00345 -0.00143 -0.00488 0.35835 D48 0.38028 0.00001 -0.00366 -0.00136 -0.00502 0.37526 D49 -1.61443 -0.00006 -0.00345 -0.00149 -0.00494 -1.61938 D50 2.46638 -0.00008 -0.00315 -0.00145 -0.00459 2.46179 D51 2.41805 0.00007 -0.00337 -0.00139 -0.00476 2.41330 D52 0.42334 0.00000 -0.00317 -0.00152 -0.00469 0.41865 D53 -1.77903 -0.00002 -0.00286 -0.00147 -0.00433 -1.78337 D54 2.23732 -0.00001 0.00593 0.00182 0.00775 2.24507 D55 0.08758 -0.00005 0.00544 0.00174 0.00717 0.09476 D56 -1.97379 -0.00004 0.00539 0.00197 0.00735 -1.96644 D57 -0.66083 0.00005 0.00084 0.00054 0.00137 -0.65945 D58 -2.80305 -0.00001 0.00086 0.00057 0.00144 -2.80161 D59 1.30883 -0.00001 0.00059 0.00056 0.00115 1.30998 D60 1.38709 0.00005 0.00078 0.00072 0.00150 1.38859 D61 -0.75513 -0.00001 0.00081 0.00076 0.00157 -0.75356 D62 -2.92644 -0.00001 0.00054 0.00075 0.00128 -2.92516 D63 -2.75300 0.00007 0.00028 0.00067 0.00095 -2.75205 D64 1.38796 0.00002 0.00031 0.00071 0.00102 1.38898 D65 -0.78335 0.00002 0.00004 0.00070 0.00073 -0.78261 D66 -1.32625 -0.00005 0.00598 0.00029 0.00628 -1.31997 D67 3.03090 0.00001 0.00592 0.00005 0.00597 3.03687 D68 0.88408 -0.00000 0.00604 0.00016 0.00620 0.89029 D69 2.82736 -0.00023 0.00349 0.00034 0.00383 2.83119 D70 0.74386 -0.00002 0.00247 0.00048 0.00295 0.74681 D71 -1.34252 -0.00008 0.00310 0.00039 0.00349 -1.33902 D72 -1.34133 -0.00015 0.00337 0.00018 0.00355 -1.33779 D73 2.85835 0.00006 0.00235 0.00031 0.00267 2.86102 D74 0.77198 0.00000 0.00298 0.00023 0.00321 0.77519 D75 0.85045 -0.00015 0.00361 0.00035 0.00395 0.85440 D76 -1.23305 0.00006 0.00259 0.00049 0.00307 -1.22998 D77 2.96376 0.00000 0.00322 0.00040 0.00362 2.96738 D78 -2.92019 0.00004 -0.00087 -0.00018 -0.00106 -2.92125 D79 1.37042 -0.00003 -0.00050 -0.00009 -0.00058 1.36984 D80 -0.78357 -0.00000 -0.00063 -0.00023 -0.00086 -0.78443 D81 1.48963 0.00007 0.00204 0.00036 0.00240 1.49203 D82 -1.43645 0.00010 -0.00383 0.00016 -0.00367 -1.44012 D83 -2.76018 -0.00002 0.00227 0.00020 0.00246 -2.75772 D84 0.59693 0.00001 -0.00360 0.00000 -0.00361 0.59332 D85 -0.63719 -0.00001 0.00266 0.00022 0.00287 -0.63432 D86 2.71991 0.00002 -0.00321 0.00002 -0.00320 2.71672 D87 -0.52290 0.00005 -0.00496 -0.00139 -0.00635 -0.52925 D88 -2.67370 0.00014 -0.00564 -0.00140 -0.00704 -2.68074 D89 1.53092 0.00008 -0.00600 -0.00131 -0.00731 1.52361 D90 0.97346 0.00001 0.00707 0.00286 0.00993 0.98339 D91 -3.08388 0.00002 0.00596 0.00251 0.00847 -3.07541 D92 -0.83520 0.00010 0.00721 0.00276 0.00997 -0.82522 D93 1.76131 0.00003 0.00167 0.00215 0.00381 1.76512 D94 -0.46686 0.00003 0.00204 0.00216 0.00419 -0.46267 D95 -2.69377 -0.00001 0.00121 0.00207 0.00329 -2.69048 D96 -2.98019 -0.00005 -0.01188 -0.00264 -0.01452 -2.99472 D97 1.40447 0.00001 -0.01220 -0.00294 -0.01514 1.38933 D98 -0.77465 -0.00001 -0.01138 -0.00250 -0.01388 -0.78853 Item Value Threshold Converged? Maximum Force 0.000609 0.002500 YES RMS Force 0.000096 0.001667 YES Maximum Displacement 0.034394 0.010000 NO RMS Displacement 0.008530 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.443450 0.000000 3 C 5.025963 5.760055 0.000000 4 C 2.707867 2.136262 5.909585 0.000000 5 C 2.324118 2.193190 4.544127 1.383254 0.000000 6 C 2.375121 3.576792 6.727271 1.465756 2.469973 7 C 5.281950 4.824249 1.519037 5.470010 4.132752 8 C 6.005477 4.703225 2.570318 5.703756 4.521854 9 C 5.149444 3.379129 3.304696 4.405825 3.394877 10 C 4.537923 2.522826 3.475790 3.633845 2.551637 11 N 1.380631 3.545435 3.941393 2.415381 1.370094 12 N 1.286799 4.501184 6.226233 2.426883 2.739972 13 N 4.073858 1.304239 6.539561 1.383632 2.262462 14 N 3.658159 1.397124 4.402723 2.219179 1.373916 15 O 7.124742 5.059874 3.732269 6.465541 5.384658 16 O 6.147344 3.491497 4.634225 4.893767 4.201097 17 O 5.496165 8.056149 3.848873 7.464616 6.273040 18 O 3.425576 6.577804 3.173219 5.638811 4.542991 19 O 3.470057 4.273276 7.931696 2.387008 3.605826 20 O 5.957252 8.391156 3.158284 7.884611 6.639752 21 O 4.269316 3.651818 2.420686 4.208291 2.888824 22 O 4.815087 6.232449 1.441015 6.111724 4.756424 23 P 4.878321 7.321832 2.623448 6.778304 5.526377 24 H 1.088885 5.453474 4.986787 3.794928 3.280719 25 H 5.507813 1.082382 6.239389 3.193932 3.221297 26 H 6.037966 6.696239 1.095266 6.943750 5.591440 27 H 4.404542 5.493029 1.096725 5.400427 4.104051 28 H 6.099855 5.477433 2.146271 6.268529 4.947014 29 H 6.460249 5.553751 2.640014 6.389090 5.218717 30 H 4.510439 3.633311 3.121734 4.127882 3.116655 31 H 5.464930 2.672085 4.216751 4.247293 3.358586 32 H 2.095741 4.075912 3.053135 3.331938 2.091607 33 H 7.795103 5.995631 3.850513 7.338523 6.195914 34 H 5.866020 3.080541 5.176003 4.376593 3.919259 35 H 5.128270 7.560045 4.016405 6.972587 5.826905 36 H 3.752679 7.253734 3.874815 6.149396 5.165163 6 7 8 9 10 6 C 0.000000 7 C 6.549513 0.000000 8 C 6.903839 1.553049 0.000000 9 C 5.651804 2.388160 1.534363 0.000000 10 C 4.967448 2.334224 2.362315 1.541578 0.000000 11 N 2.861165 3.978168 4.684057 3.864497 3.186034 12 N 1.432647 6.353209 6.927710 5.874964 5.244257 13 N 2.583736 5.811227 5.789569 4.399458 3.627258 14 N 3.610615 3.563025 3.696584 2.520782 1.446775 15 O 7.790574 2.457640 1.414899 2.380528 2.896276 16 O 6.197248 3.655844 2.444302 1.401047 2.482058 17 O 7.732735 4.838255 6.285958 6.791543 6.316254 18 O 5.755239 4.288804 5.419911 5.446138 5.198442 19 O 1.216881 7.721181 7.993706 6.667981 6.014460 20 O 8.205499 4.631383 5.655105 6.294812 6.429797 21 O 5.324176 1.447869 2.408239 2.336509 1.420996 22 O 6.766042 2.391862 3.804051 4.409139 4.131078 23 P 7.123087 3.904309 5.173375 5.651880 5.472322 24 H 3.368884 5.523692 6.397370 5.745529 5.214079 25 H 4.605445 5.110879 4.780414 3.541855 2.794112 26 H 7.763642 2.162010 2.849151 3.902832 4.328256 27 H 6.107126 2.165453 2.812682 3.116090 3.489576 28 H 7.376293 1.096419 2.185182 3.256753 3.003232 29 H 7.489833 2.217450 1.098715 2.194795 3.336315 30 H 5.183363 2.715171 2.152273 1.101537 2.151405 31 H 5.659101 2.839721 2.714691 2.164852 1.097122 32 H 3.864941 3.240538 4.182195 3.684513 3.037750 33 H 8.631190 2.747994 1.953563 3.231303 3.738081 34 H 5.626965 4.316826 3.265400 1.935455 2.796224 35 H 7.254280 4.748073 6.260206 6.652618 5.968626 36 H 6.090152 5.101185 6.113229 6.100482 5.992270 11 12 13 14 15 11 N 0.000000 12 N 2.382205 0.000000 13 N 3.568567 3.770820 0.000000 14 N 2.488660 4.098156 2.256085 0.000000 15 O 5.759343 7.977578 6.289421 4.300466 0.000000 16 O 4.943367 6.671932 4.530096 3.176686 2.684267 17 O 5.135330 6.719583 8.473904 6.711776 7.229702 18 O 3.238931 4.667738 6.791741 5.280334 6.671157 19 O 4.076785 2.306755 3.063555 4.606015 8.824756 20 O 5.512237 7.207544 8.871076 7.011597 6.799904 21 O 2.915060 5.239484 4.568627 2.338118 3.168597 22 O 3.910754 6.081268 6.894775 4.839586 4.800414 23 P 4.383752 6.155910 7.776061 5.939934 6.292516 24 H 2.070669 2.060552 5.155048 4.537961 7.592799 25 H 4.538200 5.580042 2.131637 2.158136 4.839503 26 H 4.999840 7.242388 7.527508 5.377363 3.875628 27 H 3.423960 5.565834 6.128160 4.167907 4.169668 28 H 4.810536 7.184663 6.533222 4.285396 2.513686 29 H 5.229218 7.414153 6.557453 4.550980 2.085207 30 H 3.352262 5.254897 4.390536 2.685549 3.316015 31 H 4.139812 6.086847 3.931230 2.064244 2.676146 32 H 1.011824 3.276475 4.350412 2.804601 5.298324 33 H 6.438534 8.725478 7.221836 5.172775 0.969502 34 H 4.788583 6.225270 3.939243 3.029961 3.634917 35 H 4.758377 6.304976 7.953027 6.265893 7.130450 36 H 3.832830 4.892365 7.365273 6.004661 7.421998 16 17 18 19 20 16 O 0.000000 17 O 8.191141 0.000000 18 O 6.789447 2.586759 0.000000 19 O 7.053514 8.873333 6.886781 0.000000 20 O 7.604106 2.588968 2.610470 9.363851 0.000000 21 O 3.607847 4.941759 4.138981 6.481343 5.246520 22 O 5.793695 2.482584 2.479221 7.980746 2.652296 23 P 7.034337 1.601738 1.632375 8.299470 1.471283 24 H 6.856408 4.842628 2.735288 4.364271 5.321443 25 H 3.318402 8.763444 7.437708 5.194424 9.068849 26 H 5.096845 4.199049 3.842138 8.959941 3.011763 27 H 4.418685 4.219104 2.813026 7.287730 3.219140 28 H 4.369838 4.867963 4.887965 8.543392 4.936565 29 H 2.898754 6.479108 5.534156 8.576255 5.402337 30 H 2.080779 6.498751 4.814663 6.217903 5.787740 31 H 2.648216 6.991334 6.150520 6.619650 7.255888 32 H 4.940908 4.237988 2.523576 5.079831 4.633159 33 H 3.579986 7.237941 6.950707 9.697303 6.727350 34 H 0.970493 8.577664 6.948545 6.383553 8.012400 35 H 8.042834 0.972067 2.774250 8.376977 3.428265 36 H 7.394663 3.095648 0.972783 7.153607 2.661748 21 22 23 24 25 21 O 0.000000 22 O 2.786410 0.000000 23 P 4.198143 1.611979 0.000000 24 H 4.688856 4.578925 4.298352 0.000000 25 H 4.077954 6.809380 8.033766 6.499000 0.000000 26 H 3.375791 2.075750 2.962756 5.926740 7.092954 27 H 2.695684 2.087491 2.780635 4.372790 6.081539 28 H 2.067722 2.620969 4.210630 6.296096 5.643862 29 H 3.293052 4.042461 5.207981 6.748870 5.669977 30 H 2.641462 4.233498 5.223646 5.043199 4.051652 31 H 2.093617 4.824625 6.282129 6.175764 2.537716 32 H 2.342892 2.901867 3.454595 2.351664 4.957147 33 H 3.739873 4.878800 6.349576 8.167309 5.781583 34 H 4.032888 6.272745 7.404215 6.658607 2.982151 35 H 4.604335 2.586913 2.182004 4.564878 8.266315 36 H 5.018756 3.314608 2.170813 2.906044 8.150890 26 27 28 29 30 26 H 0.000000 27 H 1.781683 0.000000 28 H 2.489426 3.064651 0.000000 29 H 2.563891 2.740251 2.834512 0.000000 30 H 3.761947 2.578015 3.757604 2.422236 0.000000 31 H 4.964975 4.416238 3.171460 3.782757 3.053224 32 H 4.122134 2.670534 4.021606 4.698831 3.231416 33 H 3.748120 4.448589 2.512260 2.286732 4.053982 34 H 5.731743 4.794441 5.121134 3.672471 2.241643 35 H 4.553845 4.416018 4.740337 6.613334 6.438118 36 H 4.400794 3.367768 5.744380 6.100187 5.351267 31 32 33 34 35 31 H 0.000000 32 H 4.002204 0.000000 33 H 3.524026 5.867492 0.000000 34 H 3.071865 4.979411 4.542904 0.000000 35 H 6.581772 3.907315 7.213108 8.399461 0.000000 36 H 6.987803 3.278356 7.690706 7.495946 3.442317 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179941 -2.645330 -0.301474 2 6 0 3.343537 1.106764 0.690944 3 6 0 -2.315865 0.965030 -0.371751 4 6 0 3.248923 -0.956060 0.143753 5 6 0 1.941103 -0.511554 0.217329 6 6 0 3.534723 -2.351325 -0.202652 7 6 0 -1.404388 1.908368 0.394278 8 6 0 -0.785063 3.026510 -0.487854 9 6 0 0.608984 2.450880 -0.769906 10 6 0 0.918832 1.796303 0.590972 11 7 0 0.868213 -1.330733 -0.017218 12 7 0 2.360561 -3.145383 -0.410720 13 7 0 4.112371 0.082640 0.443748 14 7 0 1.982446 0.815778 0.569641 15 8 0 -0.611876 4.229381 0.236747 16 8 0 1.525212 3.429556 -1.176910 17 8 0 -4.046418 -2.044658 1.289813 18 8 0 -2.209579 -2.202720 -0.524673 19 8 0 4.644646 -2.837570 -0.314163 20 8 0 -4.535069 -1.162686 -1.094742 21 8 0 -0.298558 1.158548 0.952163 22 8 0 -2.780485 -0.041916 0.548421 23 15 0 -3.515390 -1.345842 -0.050050 24 1 0 0.304480 -3.277235 -0.442667 25 1 0 3.669554 2.098310 0.977475 26 1 0 -3.177971 1.506931 -0.775141 27 1 0 -1.776435 0.493013 -1.201823 28 1 0 -1.963030 2.354482 1.225563 29 1 0 -1.354156 3.192286 -1.412962 30 1 0 0.507775 1.646344 -1.515468 31 1 0 1.199522 2.576868 1.309030 32 1 0 -0.081732 -1.042024 0.177814 33 1 0 -1.476804 4.654882 0.340581 34 1 0 2.310346 2.978852 -1.526606 35 1 0 -3.375640 -2.105321 1.990735 36 1 0 -2.447546 -2.806872 -1.249020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2956247 0.1846996 0.1218156 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2278.8600639858 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06674871 A.U. after 10 cycles Convg = 0.8456D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000682204 RMS 0.000113717 Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.27D+00 RLast= 5.88D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00048 0.00392 0.00498 0.00594 0.01063 Eigenvalues --- 0.01303 0.01361 0.01408 0.02022 0.02239 Eigenvalues --- 0.02326 0.02390 0.02404 0.02605 0.02749 Eigenvalues --- 0.02855 0.02945 0.03079 0.03554 0.03933 Eigenvalues --- 0.04260 0.04409 0.05270 0.05431 0.05492 Eigenvalues --- 0.05519 0.05636 0.05681 0.05718 0.05974 Eigenvalues --- 0.06192 0.07347 0.07870 0.08223 0.08731 Eigenvalues --- 0.10156 0.11663 0.12883 0.13879 0.14242 Eigenvalues --- 0.14576 0.15294 0.15633 0.15984 0.16018 Eigenvalues --- 0.16047 0.16126 0.16264 0.16652 0.17370 Eigenvalues --- 0.18240 0.20062 0.20682 0.21317 0.22121 Eigenvalues --- 0.22706 0.22883 0.23778 0.24191 0.24861 Eigenvalues --- 0.24911 0.24999 0.25409 0.25991 0.27384 Eigenvalues --- 0.27578 0.28362 0.33708 0.34067 0.34128 Eigenvalues --- 0.34170 0.34203 0.34273 0.34593 0.38868 Eigenvalues --- 0.39320 0.39990 0.41411 0.41857 0.44152 Eigenvalues --- 0.44304 0.46050 0.49576 0.50520 0.51012 Eigenvalues --- 0.51159 0.51551 0.52461 0.54791 0.56491 Eigenvalues --- 0.56704 0.59920 0.60810 0.64497 0.65443 Eigenvalues --- 0.69616 0.77255 0.81275 0.93880 0.95651 Eigenvalues --- 0.97008 1.195501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.77736 -2.93775 1.56736 -0.40697 Cosine: 0.972 > 0.500 Length: 1.369 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01957220 RMS(Int)= 0.00023143 Iteration 2 RMS(Cart)= 0.00042680 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60901 0.00005 -0.00047 -0.00038 -0.00084 2.60817 R2 2.43170 0.00001 0.00005 0.00009 0.00013 2.43183 R3 2.05769 0.00011 0.00000 -0.00017 -0.00017 2.05753 R4 2.46466 0.00007 -0.00016 0.00000 -0.00016 2.46450 R5 2.64018 0.00004 -0.00009 -0.00015 -0.00025 2.63993 R6 2.04541 0.00004 -0.00003 -0.00009 -0.00013 2.04528 R7 2.87056 -0.00017 -0.00016 -0.00015 -0.00031 2.87025 R8 2.72312 0.00013 0.00021 -0.00021 0.00000 2.72313 R9 2.06975 0.00000 -0.00003 -0.00000 -0.00004 2.06972 R10 2.07251 -0.00001 -0.00017 -0.00009 -0.00026 2.07225 R11 2.61397 -0.00011 0.00015 0.00024 0.00040 2.61437 R12 2.76988 0.00012 -0.00003 -0.00017 -0.00020 2.76967 R13 2.61469 0.00016 -0.00017 -0.00021 -0.00038 2.61430 R14 2.58910 0.00012 -0.00017 -0.00010 -0.00027 2.58883 R15 2.59632 -0.00010 0.00035 0.00019 0.00055 2.59687 R16 2.70731 0.00006 -0.00030 -0.00029 -0.00060 2.70671 R17 2.29957 -0.00001 0.00001 0.00009 0.00009 2.29967 R18 2.93484 0.00010 0.00027 0.00001 0.00028 2.93511 R19 2.73608 -0.00014 0.00003 -0.00019 -0.00016 2.73591 R20 2.07193 -0.00001 0.00015 0.00009 0.00024 2.07217 R21 2.89953 0.00006 -0.00004 0.00017 0.00013 2.89966 R22 2.67377 -0.00007 0.00034 0.00025 0.00059 2.67436 R23 2.07627 0.00001 -0.00002 -0.00003 -0.00005 2.07622 R24 2.91316 -0.00000 -0.00003 -0.00020 -0.00022 2.91294 R25 2.64759 0.00001 -0.00030 0.00007 -0.00023 2.64736 R26 2.08160 -0.00002 0.00015 0.00006 0.00021 2.08182 R27 2.73401 -0.00012 -0.00055 -0.00013 -0.00068 2.73333 R28 2.68529 -0.00014 -0.00008 -0.00016 -0.00024 2.68506 R29 2.07326 -0.00001 0.00010 0.00006 0.00016 2.07342 R30 1.91207 0.00011 -0.00014 -0.00012 -0.00026 1.91181 R31 1.83209 -0.00002 0.00007 0.00004 0.00011 1.83220 R32 1.83397 -0.00000 -0.00004 0.00004 -0.00001 1.83396 R33 3.02685 -0.00017 -0.00081 -0.00060 -0.00140 3.02544 R34 1.83694 0.00010 -0.00008 -0.00015 -0.00024 1.83670 R35 3.08474 0.00068 0.00112 0.00041 0.00152 3.08627 R36 1.83829 0.00012 -0.00012 -0.00019 -0.00032 1.83798 R37 2.78032 0.00013 -0.00016 -0.00009 -0.00025 2.78007 R38 3.04620 -0.00019 -0.00090 -0.00052 -0.00141 3.04479 A1 2.20763 -0.00004 0.00040 0.00023 0.00063 2.20826 A2 1.97984 -0.00001 0.00009 -0.00009 0.00000 1.97984 A3 2.09570 0.00005 -0.00048 -0.00014 -0.00063 2.09508 A4 1.97609 -0.00009 0.00019 -0.00006 0.00013 1.97622 A5 2.20427 0.00006 0.00007 -0.00002 0.00006 2.20432 A6 2.10275 0.00004 -0.00025 0.00008 -0.00017 2.10258 A7 1.88115 -0.00032 0.00045 -0.00050 -0.00006 1.88110 A8 1.92919 0.00026 -0.00000 0.00043 0.00043 1.92962 A9 1.93245 -0.00010 -0.00037 -0.00057 -0.00094 1.93150 A10 1.90406 0.00011 -0.00085 -0.00003 -0.00088 1.90318 A11 1.91893 0.00008 0.00054 0.00065 0.00119 1.92012 A12 1.89794 -0.00003 0.00023 0.00003 0.00026 1.89820 A13 2.09765 -0.00006 0.00036 0.00019 0.00056 2.09821 A14 1.91478 -0.00003 0.00025 0.00002 0.00027 1.91505 A15 2.27073 0.00010 -0.00062 -0.00021 -0.00083 2.26990 A16 2.14020 0.00010 -0.00057 -0.00047 -0.00103 2.13918 A17 1.87092 0.00006 -0.00031 -0.00020 -0.00051 1.87042 A18 2.27194 -0.00015 0.00086 0.00066 0.00152 2.27345 A19 1.98463 0.00000 -0.00001 0.00012 0.00011 1.98474 A20 2.18936 -0.00001 -0.00013 -0.00012 -0.00025 2.18911 A21 2.10919 0.00001 0.00015 -0.00000 0.00015 2.10934 A22 1.98226 0.00015 0.00045 0.00038 0.00084 1.98311 A23 1.90814 -0.00037 -0.00021 -0.00069 -0.00089 1.90726 A24 1.90635 0.00013 -0.00038 -0.00025 -0.00063 1.90572 A25 1.86204 0.00011 0.00042 0.00019 0.00059 1.86263 A26 1.91866 -0.00009 -0.00059 0.00003 -0.00057 1.91809 A27 1.88360 0.00006 0.00033 0.00034 0.00068 1.88428 A28 1.76871 -0.00014 0.00046 -0.00002 0.00043 1.76913 A29 1.94981 0.00000 0.00013 -0.00008 0.00005 1.94986 A30 1.96095 0.00006 0.00010 0.00021 0.00032 1.96127 A31 1.87745 0.00014 -0.00030 0.00005 -0.00024 1.87721 A32 1.95241 -0.00005 0.00010 0.00016 0.00027 1.95268 A33 1.94586 -0.00002 -0.00043 -0.00029 -0.00073 1.94513 A34 1.75141 0.00003 -0.00047 -0.00015 -0.00064 1.75077 A35 1.96654 0.00006 -0.00023 0.00035 0.00012 1.96666 A36 1.89120 -0.00008 0.00010 -0.00017 -0.00006 1.89114 A37 2.00602 0.00002 0.00023 0.00007 0.00030 2.00632 A38 1.88162 -0.00005 -0.00006 -0.00008 -0.00013 1.88148 A39 1.95374 0.00002 0.00035 -0.00005 0.00029 1.95404 A40 2.00702 -0.00002 0.00066 0.00021 0.00087 2.00790 A41 1.81601 0.00006 -0.00082 -0.00033 -0.00117 1.81484 A42 1.90403 0.00001 -0.00052 -0.00053 -0.00105 1.90298 A43 1.90647 -0.00024 0.00093 0.00088 0.00181 1.90827 A44 1.87942 0.00015 -0.00042 0.00017 -0.00025 1.87917 A45 1.95211 0.00003 0.00020 -0.00043 -0.00023 1.95188 A46 2.01279 -0.00004 0.00021 0.00022 0.00042 2.01321 A47 2.12158 -0.00002 -0.00114 -0.00124 -0.00242 2.11916 A48 2.13127 0.00005 0.00232 0.00168 0.00398 2.13525 A49 2.12261 0.00004 -0.00036 -0.00030 -0.00066 2.12195 A50 1.83662 0.00000 -0.00012 0.00012 0.00000 1.83662 A51 1.82636 0.00007 -0.00002 0.00012 0.00010 1.82646 A52 2.18189 0.00035 -0.00066 -0.00031 -0.00099 2.18090 A53 2.26063 -0.00043 0.00163 0.00051 0.00213 2.26276 A54 1.89522 0.00002 -0.00018 -0.00020 -0.00037 1.89485 A55 1.88528 0.00001 -0.00016 0.00020 0.00004 1.88533 A56 1.98409 0.00005 -0.00019 0.00001 -0.00018 1.98391 A57 1.92498 -0.00006 -0.00097 -0.00079 -0.00176 1.92322 A58 1.90071 -0.00002 -0.00137 -0.00041 -0.00183 1.89888 A59 2.06594 0.00026 0.00018 0.00012 0.00030 2.06624 A60 1.85397 -0.00007 0.00088 0.00052 0.00140 1.85537 A61 2.00260 0.00001 0.00023 0.00059 0.00082 2.00342 A62 1.76552 -0.00001 -0.00086 -0.00076 -0.00161 1.76391 A63 1.99687 0.00008 -0.00220 -0.00183 -0.00403 1.99284 A64 1.73946 -0.00008 0.00007 0.00029 0.00036 1.73981 A65 2.07018 0.00005 0.00197 0.00125 0.00323 2.07341 D1 -0.04639 0.00001 0.00123 0.00017 0.00140 -0.04498 D2 -2.99175 0.00000 -0.00666 -0.00367 -0.01030 -3.00206 D3 3.10072 0.00001 0.00012 -0.00026 -0.00015 3.10057 D4 0.15535 0.00001 -0.00778 -0.00409 -0.01185 0.14350 D5 0.03029 -0.00000 -0.00100 -0.00083 -0.00182 0.02847 D6 -3.11715 -0.00001 0.00019 -0.00037 -0.00018 -3.11732 D7 -0.00278 0.00003 -0.00028 -0.00063 -0.00091 -0.00370 D8 3.12487 0.00002 0.00124 -0.00036 0.00089 3.12575 D9 0.00118 -0.00003 0.00070 0.00012 0.00082 0.00200 D10 -2.97388 0.00008 -0.00494 -0.00180 -0.00673 -2.98061 D11 -3.12737 -0.00003 -0.00073 -0.00013 -0.00087 -3.12824 D12 0.18075 0.00008 -0.00638 -0.00205 -0.00841 0.17233 D13 3.10702 -0.00014 0.00523 0.00256 0.00778 3.11481 D14 1.02979 -0.00012 0.00455 0.00255 0.00711 1.03690 D15 -1.02768 -0.00005 0.00449 0.00268 0.00717 -1.02051 D16 -1.09673 -0.00005 0.00447 0.00247 0.00693 -1.08980 D17 3.10922 -0.00003 0.00379 0.00246 0.00626 3.11548 D18 1.05175 0.00004 0.00373 0.00259 0.00631 1.05806 D19 1.00758 0.00002 0.00451 0.00242 0.00692 1.01450 D20 -1.06965 0.00004 0.00383 0.00241 0.00625 -1.06340 D21 -3.12712 0.00011 0.00377 0.00253 0.00631 -3.12082 D22 -2.92343 0.00038 0.02738 0.02080 0.04818 -2.87525 D23 1.26439 0.00020 0.02761 0.02059 0.04820 1.31259 D24 -0.81549 0.00012 0.02752 0.02018 0.04770 -0.76779 D25 0.00532 0.00001 0.00098 -0.00029 0.00069 0.00601 D26 3.13177 0.00001 0.00013 -0.00051 -0.00037 3.13140 D27 -3.12915 -0.00001 0.00153 -0.00064 0.00089 -3.12825 D28 -0.00269 -0.00001 0.00068 -0.00086 -0.00017 -0.00287 D29 -0.02178 -0.00001 -0.00061 -0.00030 -0.00092 -0.02270 D30 3.12075 -0.00003 -0.00094 -0.00003 -0.00098 3.11977 D31 3.11105 0.00001 -0.00129 0.00013 -0.00116 3.10989 D32 -0.02961 -0.00001 -0.00162 0.00040 -0.00122 -0.03083 D33 0.00334 -0.00001 -0.00025 0.00091 0.00066 0.00400 D34 -3.13020 -0.00003 0.00037 0.00052 0.00088 -3.12932 D35 0.02672 -0.00001 -0.00120 0.00039 -0.00082 0.02590 D36 2.97088 -0.00001 0.00630 0.00388 0.01021 2.98109 D37 -3.09595 -0.00001 -0.00012 0.00067 0.00054 -3.09540 D38 -0.15178 -0.00001 0.00738 0.00417 0.01157 -0.14021 D39 0.00097 0.00002 -0.00080 0.00046 -0.00035 0.00062 D40 2.96564 0.00002 0.00487 0.00238 0.00726 2.97290 D41 3.12588 0.00002 -0.00176 0.00020 -0.00156 3.12432 D42 -0.19264 0.00002 0.00391 0.00212 0.00605 -0.18659 D43 0.00539 0.00001 0.00062 0.00084 0.00145 0.00684 D44 -3.13709 0.00002 0.00093 0.00058 0.00151 -3.13558 D45 -1.72818 0.00030 -0.00686 -0.00159 -0.00846 -1.73664 D46 2.56037 0.00020 -0.00682 -0.00160 -0.00842 2.55194 D47 0.35835 0.00018 -0.00643 -0.00131 -0.00774 0.35060 D48 0.37526 0.00001 -0.00656 -0.00209 -0.00865 0.36661 D49 -1.61938 -0.00009 -0.00652 -0.00210 -0.00862 -1.62799 D50 2.46179 -0.00011 -0.00612 -0.00181 -0.00794 2.45385 D51 2.41330 0.00009 -0.00624 -0.00156 -0.00781 2.40548 D52 0.41865 -0.00001 -0.00620 -0.00157 -0.00778 0.41088 D53 -1.78337 -0.00003 -0.00581 -0.00128 -0.00709 -1.79046 D54 2.24507 -0.00003 0.00992 0.00319 0.01310 2.25817 D55 0.09476 -0.00006 0.00923 0.00302 0.01224 0.10700 D56 -1.96644 -0.00004 0.00953 0.00271 0.01224 -1.95420 D57 -0.65945 0.00006 0.00194 0.00051 0.00246 -0.65699 D58 -2.80161 -0.00001 0.00207 0.00036 0.00243 -2.79917 D59 1.30998 -0.00001 0.00171 0.00031 0.00201 1.31199 D60 1.38859 0.00006 0.00219 0.00043 0.00262 1.39121 D61 -0.75356 -0.00001 0.00232 0.00027 0.00259 -0.75097 D62 -2.92516 -0.00001 0.00195 0.00022 0.00217 -2.92299 D63 -2.75205 0.00010 0.00151 0.00020 0.00171 -2.75033 D64 1.38898 0.00002 0.00164 0.00004 0.00169 1.39067 D65 -0.78261 0.00002 0.00127 -0.00001 0.00127 -0.78135 D66 -1.31997 -0.00008 0.00704 0.00359 0.01061 -1.30936 D67 3.03687 0.00000 0.00659 0.00362 0.01022 3.04709 D68 0.89029 -0.00001 0.00694 0.00357 0.01051 0.90079 D69 2.83119 -0.00028 0.00459 0.00231 0.00689 2.83808 D70 0.74681 -0.00002 0.00364 0.00134 0.00497 0.75178 D71 -1.33902 -0.00009 0.00410 0.00227 0.00637 -1.33265 D72 -1.33779 -0.00018 0.00411 0.00267 0.00678 -1.33101 D73 2.86102 0.00009 0.00316 0.00170 0.00486 2.86587 D74 0.77519 0.00001 0.00362 0.00263 0.00625 0.78144 D75 0.85440 -0.00019 0.00469 0.00258 0.00728 0.86168 D76 -1.22998 0.00008 0.00374 0.00162 0.00536 -1.22462 D77 2.96738 0.00001 0.00421 0.00255 0.00676 2.97413 D78 -2.92125 0.00005 -0.00122 -0.00074 -0.00196 -2.92321 D79 1.36984 -0.00004 -0.00060 -0.00083 -0.00143 1.36841 D80 -0.78443 -0.00000 -0.00099 -0.00074 -0.00173 -0.78615 D81 1.49203 0.00009 0.00304 0.00191 0.00496 1.49699 D82 -1.44012 0.00014 -0.00380 -0.00043 -0.00423 -1.44435 D83 -2.75772 -0.00002 0.00306 0.00223 0.00528 -2.75244 D84 0.59332 0.00004 -0.00379 -0.00011 -0.00391 0.58941 D85 -0.63432 -0.00003 0.00359 0.00233 0.00592 -0.62840 D86 2.71672 0.00003 -0.00326 -0.00001 -0.00327 2.71345 D87 -0.52925 0.00006 -0.00805 -0.00275 -0.01078 -0.54004 D88 -2.68074 0.00018 -0.00884 -0.00326 -0.01209 -2.69283 D89 1.52361 0.00012 -0.00904 -0.00378 -0.01282 1.51079 D90 0.98339 -0.00001 0.01314 0.01346 0.02659 1.00999 D91 -3.07541 0.00003 0.01112 0.01189 0.02300 -3.05241 D92 -0.82522 0.00009 0.01312 0.01327 0.02639 -0.79883 D93 1.76512 0.00004 0.00493 0.01269 0.01763 1.78275 D94 -0.46267 0.00003 0.00551 0.01282 0.01833 -0.44434 D95 -2.69048 -0.00001 0.00426 0.01211 0.01637 -2.67411 D96 -2.99472 -0.00005 -0.01948 -0.00677 -0.02625 -3.02097 D97 1.38933 0.00005 -0.02021 -0.00720 -0.02741 1.36192 D98 -0.78853 -0.00001 -0.01860 -0.00581 -0.02441 -0.81294 Item Value Threshold Converged? Maximum Force 0.000682 0.002500 YES RMS Force 0.000114 0.001667 YES Maximum Displacement 0.093948 0.010000 NO RMS Displacement 0.019716 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442998 0.000000 3 C 5.063244 5.771746 0.000000 4 C 2.706915 2.136036 5.934963 0.000000 5 C 2.323930 2.193399 4.567382 1.383464 0.000000 6 C 2.374466 3.576290 6.759692 1.465648 2.470453 7 C 5.301794 4.823658 1.518873 5.479060 4.142741 8 C 6.019549 4.702332 2.571011 5.710501 4.528530 9 C 5.156491 3.381076 3.311041 4.411513 3.398873 10 C 4.540780 2.521741 3.479379 3.634491 2.552849 11 N 1.380187 3.545723 3.973349 2.414762 1.369952 12 N 1.286870 4.501007 6.263883 2.426612 2.740653 13 N 4.072826 1.304156 6.558423 1.383429 2.262682 14 N 3.658570 1.396993 4.414819 2.219166 1.374206 15 O 7.136754 5.054280 3.730754 6.467456 5.389104 16 O 6.148724 3.490409 4.639950 4.894226 4.200345 17 O 5.490127 8.029722 3.848308 7.444583 6.253271 18 O 3.398719 6.515220 3.156400 5.590036 4.485644 19 O 3.469689 4.272178 7.964510 2.386799 3.606177 20 O 5.940052 8.378235 3.170556 7.869307 6.623526 21 O 4.275425 3.651402 2.419719 4.210493 2.891943 22 O 4.866846 6.248989 1.441018 6.145403 4.788344 23 P 4.878364 7.301251 2.623031 6.765931 5.511166 24 H 1.088797 5.453066 5.026588 3.793886 3.280391 25 H 5.507381 1.082313 6.244384 3.193649 3.221415 26 H 6.077313 6.704606 1.095246 6.967906 5.613117 27 H 4.439405 5.511621 1.096587 5.430879 4.129208 28 H 6.118787 5.467861 2.145759 6.270723 4.952333 29 H 6.476793 5.555339 2.640011 6.399082 5.226819 30 H 4.520054 3.641589 3.131825 4.140523 3.124368 31 H 5.466434 2.668859 4.212919 4.245521 3.358714 32 H 2.093846 4.079752 3.079750 3.333326 2.093592 33 H 7.806610 5.987638 3.842499 7.338842 6.198384 34 H 5.862849 3.081464 5.183972 4.375886 3.915930 35 H 5.147287 7.528791 4.000899 6.961124 5.812861 36 H 3.691617 7.172915 3.851200 6.076516 5.085399 6 7 8 9 10 6 C 0.000000 7 C 6.562952 0.000000 8 C 6.914159 1.553195 0.000000 9 C 5.659354 2.388744 1.534432 0.000000 10 C 4.968861 2.332526 2.361650 1.541461 0.000000 11 N 2.860722 3.996284 4.696337 3.870329 3.189496 12 N 1.432329 6.371661 6.941744 5.883607 5.247057 13 N 2.582957 5.814780 5.792248 4.403909 3.626892 14 N 3.610795 3.565297 3.697192 2.521082 1.446416 15 O 7.795455 2.458061 1.415212 2.380620 2.897381 16 O 6.198873 3.655839 2.444360 1.400922 2.482094 17 O 7.718278 4.832856 6.282359 6.778722 6.293299 18 O 5.722340 4.247324 5.378569 5.393002 5.131799 19 O 1.216931 7.733711 8.003392 6.675488 6.015239 20 O 8.190409 4.645451 5.673055 6.297227 6.422037 21 O 5.327666 1.447783 2.408818 2.335255 1.420871 22 O 6.808687 2.391681 3.804597 4.417304 4.137548 23 P 7.117953 3.897458 5.168752 5.639188 5.450199 24 H 3.368025 5.546381 6.413398 5.752667 5.217407 25 H 4.604793 5.105009 4.774716 3.541044 2.791887 26 H 7.796556 2.162158 2.847193 3.906020 4.329397 27 H 6.143914 2.164524 2.815692 3.126185 3.495376 28 H 7.383766 1.096546 2.184992 3.254621 2.996925 29 H 7.504390 2.217787 1.098690 2.195029 3.335525 30 H 5.198236 2.716927 2.152371 1.101649 2.151284 31 H 5.657680 2.831524 2.709639 2.164038 1.097208 32 H 3.865199 3.260594 4.192998 3.686898 3.044162 33 H 8.635146 2.743216 1.953633 3.231748 3.735423 34 H 5.626617 4.317036 3.265633 1.935370 2.795684 35 H 7.257191 4.719781 6.234101 6.625804 5.931974 36 H 6.030027 5.054224 6.062489 6.032130 5.913081 11 12 13 14 15 11 N 0.000000 12 N 2.382246 0.000000 13 N 3.568225 3.770093 0.000000 14 N 2.489669 4.098916 2.256003 0.000000 15 O 5.770861 7.987595 6.286084 4.299778 0.000000 16 O 4.944248 6.674522 4.530311 3.173912 2.683105 17 O 5.122732 6.711876 8.449547 6.687836 7.228358 18 O 3.186826 4.647154 6.736913 5.214951 6.628928 19 O 4.076404 2.306609 3.062237 4.605772 8.827730 20 O 5.494827 7.192057 8.857189 6.997792 6.824919 21 O 2.921778 5.244940 4.569162 2.339223 3.174392 22 O 3.955154 6.131493 6.919831 4.857614 4.797694 23 P 4.374450 6.156890 7.759634 5.919039 6.289854 24 H 2.070211 2.060172 5.153955 4.538455 7.608011 25 H 4.538589 5.579766 2.131531 2.157861 4.828319 26 H 5.031538 7.282213 7.543930 5.386685 3.870065 27 H 3.452756 5.604531 6.154393 4.183130 4.171634 28 H 4.827438 7.199883 6.527671 4.281831 2.511810 29 H 5.242280 7.432076 6.563636 4.552345 2.084955 30 H 3.358800 5.268878 4.402863 2.688890 3.316059 31 H 4.142628 6.087321 3.928034 2.063812 2.672380 32 H 1.011687 3.275746 4.352997 2.809076 5.312912 33 H 6.448725 8.735035 7.216565 5.169379 0.969561 34 H 4.785015 6.224289 3.940767 3.026252 3.633748 35 H 4.759758 6.322087 7.930593 6.237385 7.100130 36 H 3.753978 4.840816 7.289195 5.921908 7.372664 16 17 18 19 20 16 O 0.000000 17 O 8.178457 0.000000 18 O 6.736565 2.588171 0.000000 19 O 7.054915 8.859260 6.859028 0.000000 20 O 7.609400 2.588903 2.607670 9.349692 0.000000 21 O 3.607507 4.917942 4.069960 6.484241 5.235200 22 O 5.800846 2.479789 2.479643 8.023603 2.654060 23 P 7.022698 1.600997 1.633181 8.295917 1.471152 24 H 6.858228 4.844585 2.726890 4.363720 5.303229 25 H 3.315843 8.734733 7.372093 5.193030 9.057042 26 H 5.098944 4.218168 3.849039 8.993502 3.055589 27 H 4.429761 4.204306 2.783948 7.326142 3.204535 28 H 4.366225 4.871174 4.854718 8.548924 4.966122 29 H 2.899786 6.481392 5.504340 8.591027 5.426607 30 H 2.080961 6.486209 4.765664 6.233871 5.783416 31 H 2.649568 6.964423 6.081485 6.617052 7.249106 32 H 4.939833 4.225492 2.452865 5.080161 4.607989 33 H 3.582092 7.236426 6.912134 9.699559 6.758049 34 H 0.970490 8.561508 6.893281 6.383708 8.011062 35 H 8.014650 0.971942 2.786796 8.381348 3.427281 36 H 7.325333 3.103734 0.972616 7.099637 2.652338 21 22 23 24 25 21 O 0.000000 22 O 2.789309 0.000000 23 P 4.172185 1.611231 0.000000 24 H 4.695711 4.635919 4.305341 0.000000 25 H 4.076138 6.818092 8.010472 6.498666 0.000000 26 H 3.375293 2.075106 2.984605 5.970810 7.093563 27 H 2.690834 2.088235 2.763686 4.406040 6.094644 28 H 2.068239 2.616944 4.212677 6.320650 5.627777 29 H 3.291499 4.042079 5.209284 6.767138 5.666642 30 H 2.637270 4.246683 5.211071 5.051009 4.057026 31 H 2.093418 4.821966 6.256920 6.178196 2.533360 32 H 2.354451 2.945909 3.437782 2.348321 4.961469 33 H 3.740160 4.866416 6.347376 8.182586 5.767856 34 H 4.031039 6.283144 7.390005 6.655138 2.983941 35 H 4.565864 2.573129 2.181117 4.600276 8.227893 36 H 4.941957 3.310851 2.170221 2.856351 8.068889 26 27 28 29 30 26 H 0.000000 27 H 1.781723 0.000000 28 H 2.491490 3.063679 0.000000 29 H 2.561561 2.742140 2.837083 0.000000 30 H 3.769312 2.592128 3.758079 2.422136 0.000000 31 H 4.957942 4.416984 3.155643 3.778323 3.053107 32 H 4.147943 2.683508 4.045357 4.706465 3.227664 33 H 3.736978 4.445460 2.504635 2.289463 4.054759 34 H 5.736406 4.808218 5.117387 3.674015 2.242393 35 H 4.550896 4.398385 4.710693 6.594002 6.418868 36 H 4.404036 3.324312 5.710148 6.060481 5.282592 31 32 33 34 35 31 H 0.000000 32 H 4.010601 0.000000 33 H 3.515162 5.880307 0.000000 34 H 3.074131 4.973046 4.544788 0.000000 35 H 6.535659 3.909081 7.177705 8.372532 0.000000 36 H 6.908566 3.185809 7.648469 7.421086 3.465477 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207366 -2.643363 -0.316112 2 6 0 3.323856 1.129199 0.698029 3 6 0 -2.345750 0.963419 -0.370209 4 6 0 3.254020 -0.933501 0.147536 5 6 0 1.941060 -0.502002 0.210119 6 6 0 3.557432 -2.325341 -0.197207 7 6 0 -1.427688 1.902230 0.393185 8 6 0 -0.813152 3.024363 -0.487485 9 6 0 0.582919 2.454816 -0.772236 10 6 0 0.894419 1.795882 0.586027 11 7 0 0.879402 -1.332801 -0.033654 12 7 0 2.393859 -3.131742 -0.414879 13 7 0 4.104636 0.113060 0.455814 14 7 0 1.966844 0.825549 0.564215 15 8 0 -0.643553 4.226779 0.239328 16 8 0 1.495663 3.438217 -1.175231 17 8 0 -4.012020 -2.081615 1.291353 18 8 0 -2.154705 -2.184170 -0.508228 19 8 0 4.673510 -2.799359 -0.300159 20 8 0 -4.509252 -1.234994 -1.104145 21 8 0 -0.319504 1.147581 0.939543 22 8 0 -2.812818 -0.041099 0.551378 23 15 0 -3.494847 -1.372337 -0.047545 24 1 0 0.339958 -3.284480 -0.464610 25 1 0 3.637747 2.123667 0.987695 26 1 0 -3.206847 1.508953 -0.770796 27 1 0 -1.810322 0.489905 -1.201837 28 1 0 -1.980433 2.345263 1.230208 29 1 0 -1.383851 3.190553 -1.411499 30 1 0 0.484267 1.652729 -1.520939 31 1 0 1.165796 2.575971 1.308302 32 1 0 -0.077090 -1.054983 0.143689 33 1 0 -1.511409 4.643872 0.352936 34 1 0 2.283013 2.991693 -1.525297 35 1 0 -3.353363 -2.093641 2.005983 36 1 0 -2.363404 -2.787832 -1.241726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2956038 0.1851041 0.1219846 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.7297817166 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06676160 A.U. after 12 cycles Convg = 0.2536D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000700007 RMS 0.000091525 Step number 22 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 1.24D-01 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00058 0.00394 0.00507 0.00603 0.00952 Eigenvalues --- 0.01254 0.01349 0.01407 0.01910 0.02222 Eigenvalues --- 0.02320 0.02386 0.02423 0.02596 0.02763 Eigenvalues --- 0.02859 0.02955 0.03093 0.03525 0.03860 Eigenvalues --- 0.04238 0.04400 0.05272 0.05440 0.05506 Eigenvalues --- 0.05524 0.05653 0.05678 0.05735 0.06000 Eigenvalues --- 0.06177 0.07343 0.07921 0.08170 0.08780 Eigenvalues --- 0.10134 0.11631 0.12868 0.13869 0.14202 Eigenvalues --- 0.14592 0.15307 0.15638 0.15968 0.16011 Eigenvalues --- 0.16040 0.16103 0.16265 0.16555 0.17388 Eigenvalues --- 0.18089 0.20149 0.20657 0.21374 0.22175 Eigenvalues --- 0.22685 0.22849 0.23793 0.24210 0.24909 Eigenvalues --- 0.24976 0.25028 0.25423 0.26362 0.27509 Eigenvalues --- 0.27696 0.29474 0.34049 0.34118 0.34151 Eigenvalues --- 0.34199 0.34224 0.34384 0.35102 0.38974 Eigenvalues --- 0.39788 0.40164 0.41461 0.42865 0.44295 Eigenvalues --- 0.45485 0.46437 0.49963 0.50787 0.51136 Eigenvalues --- 0.51525 0.51693 0.52609 0.54444 0.56429 Eigenvalues --- 0.56694 0.59225 0.60931 0.65004 0.65569 Eigenvalues --- 0.69607 0.77258 0.80775 0.87660 0.95602 Eigenvalues --- 0.96695 1.113071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.98230 -0.01634 0.03404 Cosine: 0.998 > 0.500 Length: 1.003 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00275226 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60817 0.00022 0.00003 -0.00005 -0.00002 2.60816 R2 2.43183 -0.00005 -0.00000 -0.00001 -0.00001 2.43182 R3 2.05753 0.00017 0.00000 0.00003 0.00004 2.05756 R4 2.46450 -0.00004 0.00001 -0.00015 -0.00014 2.46436 R5 2.63993 0.00017 0.00001 0.00004 0.00005 2.63999 R6 2.04528 0.00008 0.00000 0.00002 0.00002 2.04530 R7 2.87025 -0.00008 0.00001 0.00008 0.00009 2.87034 R8 2.72313 0.00013 -0.00000 0.00034 0.00034 2.72347 R9 2.06972 0.00001 0.00000 -0.00005 -0.00005 2.06966 R10 2.07225 -0.00001 0.00001 -0.00005 -0.00004 2.07221 R11 2.61437 -0.00005 -0.00001 0.00001 -0.00000 2.61436 R12 2.76967 0.00017 0.00001 0.00005 0.00006 2.76973 R13 2.61430 0.00016 0.00001 0.00002 0.00004 2.61434 R14 2.58883 0.00012 0.00001 0.00004 0.00005 2.58888 R15 2.59687 -0.00007 -0.00002 0.00025 0.00023 2.59710 R16 2.70671 0.00007 0.00002 -0.00017 -0.00015 2.70656 R17 2.29967 -0.00002 -0.00000 0.00000 0.00000 2.29967 R18 2.93511 0.00011 -0.00001 0.00003 0.00002 2.93513 R19 2.73591 0.00008 0.00000 0.00004 0.00004 2.73595 R20 2.07217 -0.00002 -0.00001 -0.00001 -0.00001 2.07216 R21 2.89966 -0.00003 -0.00000 -0.00006 -0.00006 2.89960 R22 2.67436 -0.00020 -0.00002 0.00002 -0.00000 2.67436 R23 2.07622 0.00003 0.00000 -0.00001 -0.00001 2.07622 R24 2.91294 0.00005 0.00001 0.00006 0.00007 2.91301 R25 2.64736 0.00004 0.00001 -0.00008 -0.00007 2.64729 R26 2.08182 -0.00004 -0.00001 0.00003 0.00003 2.08184 R27 2.73333 0.00003 0.00003 -0.00012 -0.00009 2.73324 R28 2.68506 0.00009 0.00001 0.00009 0.00009 2.68515 R29 2.07342 -0.00003 -0.00001 0.00003 0.00002 2.07345 R30 1.91181 0.00024 0.00001 0.00006 0.00007 1.91188 R31 1.83220 -0.00004 -0.00000 -0.00002 -0.00002 1.83218 R32 1.83396 -0.00000 0.00000 -0.00002 -0.00001 1.83394 R33 3.02544 0.00011 0.00004 -0.00054 -0.00050 3.02495 R34 1.83670 0.00022 0.00001 -0.00002 -0.00001 1.83669 R35 3.08627 0.00070 -0.00005 0.00101 0.00097 3.08723 R36 1.83798 0.00028 0.00001 0.00002 0.00003 1.83801 R37 2.78007 0.00027 0.00001 -0.00002 -0.00001 2.78006 R38 3.04479 0.00012 0.00005 -0.00059 -0.00054 3.04424 A1 2.20826 0.00003 -0.00002 0.00017 0.00015 2.20841 A2 1.97984 -0.00000 -0.00000 -0.00004 -0.00004 1.97980 A3 2.09508 -0.00003 0.00002 -0.00013 -0.00011 2.09497 A4 1.97622 -0.00002 -0.00001 0.00014 0.00013 1.97635 A5 2.20432 0.00002 -0.00000 -0.00002 -0.00003 2.20430 A6 2.10258 -0.00000 0.00001 -0.00011 -0.00010 2.10248 A7 1.88110 -0.00002 -0.00001 -0.00007 -0.00008 1.88102 A8 1.92962 0.00002 -0.00000 0.00009 0.00009 1.92971 A9 1.93150 0.00000 0.00003 0.00017 0.00019 1.93170 A10 1.90318 -0.00002 0.00003 -0.00043 -0.00039 1.90279 A11 1.92012 0.00002 -0.00004 0.00010 0.00007 1.92019 A12 1.89820 -0.00001 -0.00001 0.00012 0.00011 1.89831 A13 2.09821 -0.00000 -0.00002 0.00012 0.00010 2.09831 A14 1.91505 0.00002 -0.00001 0.00014 0.00013 1.91518 A15 2.26990 -0.00002 0.00003 -0.00026 -0.00023 2.26967 A16 2.13918 0.00006 0.00004 -0.00014 -0.00011 2.13907 A17 1.87042 0.00002 0.00002 -0.00013 -0.00011 1.87030 A18 2.27345 -0.00008 -0.00005 0.00027 0.00022 2.27367 A19 1.98474 -0.00003 -0.00000 -0.00003 -0.00003 1.98471 A20 2.18911 -0.00000 0.00001 -0.00006 -0.00006 2.18906 A21 2.10934 0.00003 -0.00001 0.00009 0.00008 2.10942 A22 1.98311 -0.00005 -0.00003 0.00002 -0.00001 1.98309 A23 1.90726 -0.00002 0.00002 0.00006 0.00008 1.90734 A24 1.90572 0.00007 0.00002 -0.00003 -0.00000 1.90572 A25 1.86263 0.00004 -0.00002 0.00010 0.00008 1.86271 A26 1.91809 -0.00004 0.00002 -0.00021 -0.00018 1.91791 A27 1.88428 -0.00001 -0.00002 0.00006 0.00004 1.88432 A28 1.76913 -0.00003 -0.00002 0.00011 0.00009 1.76922 A29 1.94986 0.00002 -0.00000 -0.00013 -0.00013 1.94973 A30 1.96127 -0.00002 -0.00001 0.00001 -0.00000 1.96126 A31 1.87721 0.00001 0.00001 -0.00006 -0.00005 1.87716 A32 1.95268 -0.00000 -0.00001 0.00003 0.00002 1.95270 A33 1.94513 0.00001 0.00003 0.00004 0.00007 1.94520 A34 1.75077 0.00002 0.00003 -0.00003 -0.00000 1.75077 A35 1.96666 -0.00005 0.00000 -0.00022 -0.00022 1.96645 A36 1.89114 0.00003 -0.00000 0.00012 0.00012 1.89126 A37 2.00632 0.00002 -0.00001 -0.00000 -0.00002 2.00630 A38 1.88148 -0.00003 0.00000 0.00006 0.00006 1.88155 A39 1.95404 0.00001 -0.00001 0.00007 0.00006 1.95410 A40 2.00790 -0.00005 -0.00003 0.00005 0.00002 2.00791 A41 1.81484 0.00003 0.00004 -0.00004 0.00001 1.81485 A42 1.90298 0.00005 0.00004 -0.00005 -0.00002 1.90296 A43 1.90827 -0.00002 -0.00006 0.00031 0.00025 1.90853 A44 1.87917 -0.00002 0.00001 -0.00039 -0.00037 1.87879 A45 1.95188 0.00001 0.00000 0.00014 0.00014 1.95202 A46 2.01321 -0.00009 -0.00002 -0.00004 -0.00006 2.01315 A47 2.11916 -0.00003 0.00007 -0.00070 -0.00062 2.11853 A48 2.13525 0.00011 -0.00013 0.00081 0.00068 2.13593 A49 2.12195 0.00003 0.00002 -0.00010 -0.00007 2.12188 A50 1.83662 -0.00003 0.00000 -0.00008 -0.00008 1.83654 A51 1.82646 0.00002 -0.00000 -0.00006 -0.00006 1.82640 A52 2.18090 -0.00021 0.00003 -0.00053 -0.00050 2.18040 A53 2.26276 0.00018 -0.00008 0.00041 0.00033 2.26309 A54 1.89485 0.00004 0.00001 0.00003 0.00004 1.89489 A55 1.88533 -0.00000 0.00000 0.00002 0.00002 1.88534 A56 1.98391 0.00008 0.00001 0.00008 0.00009 1.98400 A57 1.92322 -0.00012 0.00005 -0.00066 -0.00061 1.92261 A58 1.89888 -0.00008 0.00007 -0.00023 -0.00016 1.89872 A59 2.06624 0.00051 -0.00000 0.00076 0.00075 2.06700 A60 1.85537 -0.00015 -0.00005 -0.00006 -0.00011 1.85526 A61 2.00342 0.00004 -0.00002 0.00001 -0.00001 2.00341 A62 1.76391 -0.00005 0.00005 -0.00016 -0.00011 1.76380 A63 1.99284 0.00003 0.00013 -0.00073 -0.00060 1.99224 A64 1.73981 0.00016 -0.00001 0.00039 0.00038 1.74019 A65 2.07341 -0.00004 -0.00011 0.00060 0.00049 2.07390 D1 -0.04498 -0.00001 -0.00006 -0.00005 -0.00011 -0.04510 D2 -3.00206 0.00003 0.00037 -0.00053 -0.00016 -3.00222 D3 3.10057 -0.00002 -0.00001 -0.00041 -0.00041 3.10016 D4 0.14350 0.00002 0.00042 -0.00088 -0.00046 0.14304 D5 0.02847 0.00001 0.00006 -0.00037 -0.00031 0.02816 D6 -3.11732 0.00002 0.00000 0.00001 0.00001 -3.11731 D7 -0.00370 0.00002 0.00003 0.00036 0.00039 -0.00331 D8 3.12575 0.00000 -0.00004 0.00068 0.00064 3.12639 D9 0.00200 -0.00001 -0.00004 0.00005 0.00001 0.00201 D10 -2.98061 0.00003 0.00027 0.00113 0.00140 -2.97921 D11 -3.12824 0.00000 0.00003 -0.00025 -0.00022 -3.12847 D12 0.17233 0.00005 0.00033 0.00083 0.00116 0.17350 D13 3.11481 0.00003 -0.00028 0.00078 0.00050 3.11531 D14 1.03690 0.00002 -0.00025 0.00060 0.00035 1.03725 D15 -1.02051 0.00000 -0.00025 0.00050 0.00025 -1.02026 D16 -1.08980 0.00001 -0.00025 0.00028 0.00003 -1.08977 D17 3.11548 -0.00000 -0.00022 0.00010 -0.00012 3.11536 D18 1.05806 -0.00003 -0.00022 0.00000 -0.00022 1.05784 D19 1.01450 0.00001 -0.00024 0.00060 0.00035 1.01486 D20 -1.06340 0.00000 -0.00021 0.00041 0.00020 -1.06320 D21 -3.12082 -0.00002 -0.00021 0.00032 0.00011 -3.12071 D22 -2.87525 0.00000 -0.00157 0.00572 0.00415 -2.87110 D23 1.31259 -0.00000 -0.00158 0.00588 0.00430 1.31689 D24 -0.76779 0.00001 -0.00157 0.00594 0.00437 -0.76342 D25 0.00601 0.00003 -0.00003 0.00096 0.00093 0.00694 D26 3.13140 0.00003 0.00001 0.00058 0.00059 3.13199 D27 -3.12825 0.00001 -0.00005 0.00105 0.00101 -3.12725 D28 -0.00287 0.00001 -0.00001 0.00068 0.00067 -0.00220 D29 -0.02270 -0.00003 0.00002 -0.00126 -0.00124 -0.02393 D30 3.11977 -0.00003 0.00002 -0.00150 -0.00148 3.11829 D31 3.10989 -0.00001 0.00004 -0.00137 -0.00133 3.10856 D32 -0.03083 -0.00001 0.00005 -0.00162 -0.00157 -0.03240 D33 0.00400 -0.00002 -0.00001 -0.00064 -0.00065 0.00335 D34 -3.12932 -0.00004 -0.00003 -0.00053 -0.00056 -3.12988 D35 0.02590 -0.00001 0.00004 -0.00026 -0.00022 0.02568 D36 2.98109 -0.00007 -0.00036 0.00004 -0.00032 2.98077 D37 -3.09540 -0.00001 -0.00000 0.00021 0.00021 -3.09519 D38 -0.14021 -0.00007 -0.00041 0.00051 0.00011 -0.14010 D39 0.00062 -0.00000 0.00003 -0.00044 -0.00041 0.00021 D40 2.97290 -0.00010 -0.00028 -0.00171 -0.00200 2.97090 D41 3.12432 0.00000 0.00007 -0.00086 -0.00079 3.12353 D42 -0.18659 -0.00010 -0.00024 -0.00213 -0.00237 -0.18897 D43 0.00684 0.00001 -0.00003 0.00098 0.00095 0.00779 D44 -3.13558 0.00001 -0.00004 0.00122 0.00118 -3.13440 D45 -1.73664 0.00002 0.00033 -0.00101 -0.00068 -1.73732 D46 2.55194 0.00001 0.00033 -0.00095 -0.00062 2.55132 D47 0.35060 -0.00001 0.00030 -0.00091 -0.00061 0.35000 D48 0.36661 -0.00000 0.00032 -0.00086 -0.00053 0.36608 D49 -1.62799 -0.00001 0.00032 -0.00079 -0.00047 -1.62847 D50 2.45385 -0.00003 0.00030 -0.00075 -0.00046 2.45339 D51 2.40548 -0.00001 0.00030 -0.00083 -0.00053 2.40495 D52 0.41088 -0.00002 0.00030 -0.00077 -0.00047 0.41040 D53 -1.79046 -0.00003 0.00027 -0.00073 -0.00046 -1.79092 D54 2.25817 -0.00003 -0.00050 0.00120 0.00071 2.25888 D55 0.10700 0.00001 -0.00046 0.00109 0.00063 0.10762 D56 -1.95420 0.00004 -0.00047 0.00124 0.00078 -1.95342 D57 -0.65699 -0.00001 -0.00009 0.00037 0.00028 -0.65671 D58 -2.79917 -0.00002 -0.00009 0.00050 0.00041 -2.79877 D59 1.31199 -0.00002 -0.00007 0.00046 0.00039 1.31238 D60 1.39121 0.00001 -0.00010 0.00025 0.00016 1.39137 D61 -0.75097 -0.00000 -0.00010 0.00039 0.00029 -0.75069 D62 -2.92299 -0.00000 -0.00008 0.00035 0.00027 -2.92272 D63 -2.75033 0.00003 -0.00006 0.00028 0.00022 -2.75011 D64 1.39067 0.00002 -0.00006 0.00041 0.00035 1.39102 D65 -0.78135 0.00002 -0.00005 0.00038 0.00033 -0.78101 D66 -1.30936 -0.00006 -0.00040 -0.00185 -0.00225 -1.31160 D67 3.04709 -0.00005 -0.00038 -0.00188 -0.00226 3.04482 D68 0.90079 -0.00006 -0.00040 -0.00190 -0.00230 0.89850 D69 2.83808 0.00002 -0.00025 0.00068 0.00043 2.83851 D70 0.75178 0.00005 -0.00019 0.00029 0.00010 0.75188 D71 -1.33265 0.00000 -0.00023 0.00018 -0.00006 -1.33271 D72 -1.33101 -0.00002 -0.00024 0.00039 0.00015 -1.33086 D73 2.86587 0.00001 -0.00018 0.00001 -0.00017 2.86570 D74 0.78144 -0.00004 -0.00022 -0.00011 -0.00033 0.78111 D75 0.86168 -0.00001 -0.00026 0.00054 0.00027 0.86195 D76 -1.22462 0.00002 -0.00020 0.00015 -0.00005 -1.22467 D77 2.97413 -0.00003 -0.00024 0.00003 -0.00021 2.97392 D78 -2.92321 -0.00000 0.00007 0.00010 0.00017 -2.92304 D79 1.36841 -0.00001 0.00005 0.00030 0.00034 1.36875 D80 -0.78615 0.00000 0.00006 0.00016 0.00022 -0.78594 D81 1.49699 -0.00001 -0.00017 0.00098 0.00081 1.49780 D82 -1.44435 0.00008 0.00020 0.00242 0.00262 -1.44172 D83 -2.75244 -0.00002 -0.00018 0.00118 0.00100 -2.75143 D84 0.58941 0.00007 0.00019 0.00262 0.00282 0.59223 D85 -0.62840 -0.00003 -0.00020 0.00130 0.00110 -0.62731 D86 2.71345 0.00005 0.00017 0.00274 0.00291 2.71636 D87 -0.54004 -0.00001 0.00041 -0.00085 -0.00044 -0.54048 D88 -2.69283 0.00004 0.00045 -0.00106 -0.00060 -2.69343 D89 1.51079 0.00007 0.00048 -0.00087 -0.00039 1.51040 D90 1.00999 0.00007 -0.00081 0.00356 0.00275 1.01273 D91 -3.05241 0.00002 -0.00070 0.00256 0.00187 -3.05054 D92 -0.79883 -0.00004 -0.00081 0.00321 0.00241 -0.79643 D93 1.78275 -0.00002 -0.00044 0.00070 0.00025 1.78300 D94 -0.44434 0.00001 -0.00047 0.00125 0.00078 -0.44356 D95 -2.67411 -0.00006 -0.00040 0.00064 0.00024 -2.67387 D96 -3.02097 -0.00012 0.00096 -0.00574 -0.00478 -3.02575 D97 1.36192 0.00001 0.00100 -0.00574 -0.00474 1.35718 D98 -0.81294 -0.00013 0.00090 -0.00547 -0.00456 -0.81750 Item Value Threshold Converged? Maximum Force 0.000700 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.012084 0.010000 NO RMS Displacement 0.002755 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442914 0.000000 3 C 5.066980 5.772629 0.000000 4 C 2.706730 2.135930 5.936965 0.000000 5 C 2.323901 2.193463 4.569344 1.383462 0.000000 6 C 2.374342 3.576172 6.762390 1.465679 2.470550 7 C 5.304574 4.823455 1.518919 5.479963 4.143943 8 C 6.020171 4.702053 2.571049 5.709957 4.528518 9 C 5.155642 3.381109 3.311562 4.410221 3.398064 10 C 4.541498 2.521392 3.479730 3.634387 2.553111 11 N 1.380177 3.545846 3.976452 2.414711 1.369978 12 N 1.286864 4.500922 6.267401 2.426550 2.740750 13 N 4.072682 1.304082 6.559940 1.383448 2.262798 14 N 3.658719 1.397021 4.415756 2.219172 1.374329 15 O 7.137715 5.053473 3.730549 6.466783 5.389202 16 O 6.146884 3.490329 4.640338 4.891995 4.198965 17 O 5.489915 8.024209 3.848532 7.441073 6.249481 18 O 3.398192 6.510185 3.154649 5.586765 4.481292 19 O 3.469622 4.271910 7.967009 2.386793 3.606222 20 O 5.940869 8.379025 3.173490 7.870047 6.623999 21 O 4.278126 3.651283 2.419842 4.211726 2.893409 22 O 4.873463 6.250241 1.441198 6.149089 4.791732 23 P 4.880214 7.299301 2.623517 6.765510 5.510233 24 H 1.088816 5.453023 5.030938 3.793714 3.280372 25 H 5.507323 1.082324 6.244631 3.193565 3.221478 26 H 6.080880 6.705345 1.095220 6.969640 5.614863 27 H 4.441768 5.513438 1.096566 5.432887 4.130972 28 H 6.122591 5.466959 2.145794 6.271783 4.953780 29 H 6.476732 5.555294 2.639919 6.398220 5.226453 30 H 4.518348 3.642197 3.132879 4.139137 3.123216 31 H 5.467504 2.667663 4.213053 4.245289 3.359069 32 H 2.093510 4.080504 3.083361 3.333551 2.094025 33 H 7.808832 5.987301 3.842798 7.338996 6.199393 34 H 5.860148 3.081937 5.184637 4.373181 3.914169 35 H 5.148838 7.521399 3.999266 6.957336 5.808485 36 H 3.689046 7.168197 3.849638 6.072803 5.080692 6 7 8 9 10 6 C 0.000000 7 C 6.564480 0.000000 8 C 6.913558 1.553205 0.000000 9 C 5.657628 2.388812 1.534400 0.000000 10 C 4.968947 2.332452 2.361647 1.541496 0.000000 11 N 2.860746 3.998759 4.697138 3.869918 3.190350 12 N 1.432250 6.374051 6.941848 5.882325 5.247550 13 N 2.582867 5.815043 5.791754 4.403284 3.626607 14 N 3.610901 3.565491 3.697213 2.521086 1.446367 15 O 7.794851 2.457963 1.415212 2.380553 2.897439 16 O 6.195809 3.655690 2.444126 1.400887 2.482080 17 O 7.716593 4.831708 6.281635 6.776330 6.289119 18 O 5.720997 4.243916 5.374600 5.387998 5.126306 19 O 1.216931 7.734945 8.002193 6.673158 6.015049 20 O 8.191356 4.648101 5.676887 6.300115 6.423184 21 O 5.329584 1.447804 2.408917 2.335327 1.420921 22 O 6.813890 2.391794 3.804755 4.418052 4.138127 23 P 7.118888 3.897032 5.168742 5.638450 5.448283 24 H 3.367890 5.549779 6.414590 5.752220 5.218374 25 H 4.604678 5.104126 4.774333 3.541538 2.791317 26 H 7.798940 2.162243 2.847282 3.906559 4.329682 27 H 6.146079 2.164688 2.816046 3.127244 3.496183 28 H 7.385879 1.096538 2.184860 3.254410 2.996546 29 H 7.503183 2.217793 1.098686 2.195012 3.335495 30 H 5.196086 2.717322 2.152445 1.101663 2.151373 31 H 5.657817 2.831352 2.709668 2.164066 1.097221 32 H 3.865255 3.264300 4.195250 3.687912 3.046171 33 H 8.635514 2.744171 1.953649 3.231603 3.736189 34 H 5.622727 4.317049 3.265437 1.935343 2.795827 35 H 7.256383 4.716034 6.230529 6.620969 5.925449 36 H 6.027677 5.051200 6.058938 6.027533 5.907990 11 12 13 14 15 11 N 0.000000 12 N 2.382323 0.000000 13 N 3.568304 3.769972 0.000000 14 N 2.489929 4.099097 2.256062 0.000000 15 O 5.772008 7.987886 6.285069 4.299681 0.000000 16 O 4.943198 6.671988 4.529015 3.173810 2.682627 17 O 5.120426 6.711662 8.444830 6.682697 7.227709 18 O 3.183158 4.647258 6.732972 5.209495 6.625063 19 O 4.076421 2.306593 3.062007 4.605765 8.826448 20 O 5.495244 7.193106 8.858157 6.998305 6.828811 21 O 2.924299 5.247444 4.569646 2.339431 3.174656 22 O 3.960333 6.137899 6.922310 4.859004 4.797495 23 P 4.374524 6.158874 7.758524 5.916986 6.289787 24 H 2.070189 2.060120 5.153821 4.538651 7.609656 25 H 4.538738 5.579689 2.131458 2.157834 4.827147 26 H 5.034418 7.285520 7.545229 5.387522 3.869733 27 H 3.454787 5.606987 6.156588 4.184589 4.171852 28 H 4.830628 7.203188 6.527513 4.281690 2.511370 29 H 5.242497 7.431490 6.563187 4.552376 2.084997 30 H 3.357577 5.266912 4.402710 2.689084 3.316054 31 H 4.143810 6.088034 3.927102 2.063506 2.672482 32 H 1.011722 3.275581 4.353505 2.810015 5.315728 33 H 6.451015 8.736492 7.216116 5.169969 0.969548 34 H 4.783337 6.220840 3.939532 3.026346 3.633324 35 H 4.757871 6.323632 7.924717 6.230481 7.096221 36 H 3.749237 4.839294 7.285298 5.916701 7.369217 16 17 18 19 20 16 O 0.000000 17 O 8.176054 0.000000 18 O 6.731546 2.588267 0.000000 19 O 7.050928 8.858028 6.858236 0.000000 20 O 7.612746 2.588667 2.607602 9.350701 0.000000 21 O 3.607515 4.913848 4.064850 6.486037 5.235602 22 O 5.801444 2.479254 2.480214 8.028894 2.654191 23 P 7.022082 1.600734 1.633693 8.297127 1.471146 24 H 6.856835 4.846081 2.728422 4.363653 5.304032 25 H 3.316812 8.728541 7.366604 5.192739 9.057800 26 H 5.099313 4.220940 3.848899 8.995609 3.061114 27 H 4.430883 4.202998 2.780549 7.328095 3.206183 28 H 4.365621 4.871167 4.852474 8.550794 4.969223 29 H 2.899707 6.481855 5.500879 8.589108 5.431465 30 H 2.080983 6.484155 4.760859 6.231151 5.786437 31 H 2.649435 6.960249 6.076188 6.616881 7.250371 32 H 4.940418 4.222392 2.446834 5.080228 4.607495 33 H 3.580994 7.238171 6.909794 9.699200 6.763101 34 H 0.970482 8.558683 6.888156 6.378800 8.014112 35 H 8.009578 0.971935 2.787986 8.381229 3.427045 36 H 7.320737 3.103601 0.972632 7.097860 2.651409 21 22 23 24 25 21 O 0.000000 22 O 2.789653 0.000000 23 P 4.169955 1.610944 0.000000 24 H 4.698666 4.643507 4.308357 0.000000 25 H 4.075336 6.818267 8.007972 6.498656 0.000000 26 H 3.375409 2.074960 2.986954 5.975153 7.093681 27 H 2.691035 2.088423 2.762977 4.408495 6.096202 28 H 2.068283 2.616884 4.212900 6.325356 5.625765 29 H 3.291456 4.042135 5.209990 6.767630 5.666741 30 H 2.637419 4.248076 5.210728 5.049610 4.058253 31 H 2.093569 4.822188 6.254984 6.179621 2.531439 32 H 2.358012 2.951195 3.436781 2.347715 4.962321 33 H 3.741576 4.867062 6.348762 8.185643 5.766907 34 H 4.031194 6.284152 7.389314 6.652827 2.986067 35 H 4.559566 2.571730 2.180932 4.604547 8.219296 36 H 4.937270 3.311026 2.170276 2.854713 8.063937 26 27 28 29 30 26 H 0.000000 27 H 1.781753 0.000000 28 H 2.491511 3.063783 0.000000 29 H 2.561675 2.742218 2.837121 0.000000 30 H 3.770442 2.593719 3.758309 2.422141 0.000000 31 H 4.957963 4.417634 3.155009 3.778365 3.053169 32 H 4.151330 2.685327 4.049883 4.707997 3.227591 33 H 3.736831 4.445760 2.505919 2.288806 4.054606 34 H 5.737032 4.809634 5.116966 3.673873 2.242366 35 H 4.551272 4.395955 4.707695 6.591647 6.414870 36 H 4.404082 3.321127 5.708188 6.057403 5.278082 31 32 33 34 35 31 H 0.000000 32 H 4.013095 0.000000 33 H 3.516113 5.884352 0.000000 34 H 3.074135 4.972978 4.543772 0.000000 35 H 6.528775 3.906277 7.176191 8.367339 0.000000 36 H 6.903646 3.178969 7.646364 7.416299 3.466860 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210269 -2.643393 -0.318971 2 6 0 3.321311 1.130081 0.702733 3 6 0 -2.347995 0.963582 -0.371743 4 6 0 3.254188 -0.931693 0.148858 5 6 0 1.940678 -0.501742 0.210507 6 6 0 3.559726 -2.322541 -0.198134 7 6 0 -1.429730 1.902390 0.391503 8 6 0 -0.814161 3.023619 -0.489614 9 6 0 0.582080 2.453690 -0.772589 10 6 0 0.892105 1.795550 0.586436 11 7 0 0.880291 -1.333617 -0.035265 12 7 0 2.397426 -3.130221 -0.417340 13 7 0 4.103399 0.115083 0.460353 14 7 0 1.964730 0.825472 0.566463 15 8 0 -0.645039 4.226566 0.236430 16 8 0 1.495184 3.436910 -1.175085 17 8 0 -4.007564 -2.083423 1.293428 18 8 0 -2.151173 -2.181994 -0.507467 19 8 0 4.676551 -2.794622 -0.301877 20 8 0 -4.509511 -1.242011 -1.102667 21 8 0 -0.322273 1.147516 0.939079 22 8 0 -2.816590 -0.039769 0.550622 23 15 0 -3.494033 -1.373850 -0.046401 24 1 0 0.343811 -3.285551 -0.468653 25 1 0 3.633838 2.124517 0.994022 26 1 0 -3.208597 1.509253 -0.773131 27 1 0 -1.812538 0.488870 -1.202641 28 1 0 -1.982682 2.346456 1.227831 29 1 0 -1.383996 3.189114 -1.414281 30 1 0 0.484208 1.651196 -1.520977 31 1 0 1.162927 2.576069 1.308474 32 1 0 -0.076965 -1.057866 0.141375 33 1 0 -1.512634 4.644950 0.347146 34 1 0 2.282841 2.990268 -1.524287 35 1 0 -3.349156 -2.090428 2.008347 36 1 0 -2.358993 -2.786775 -1.240314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2956654 0.1850818 0.1220015 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.7437238546 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RB+HF-LYP) = -1551.06676568 A.U. after 8 cycles Convg = 0.9941D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000482642 RMS 0.000081854 Step number 23 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.87D+00 RLast= 1.49D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00046 0.00397 0.00481 0.00571 0.00711 Eigenvalues --- 0.01222 0.01338 0.01407 0.01694 0.02226 Eigenvalues --- 0.02307 0.02342 0.02487 0.02637 0.02809 Eigenvalues --- 0.02905 0.03037 0.03070 0.03459 0.03793 Eigenvalues --- 0.04245 0.04389 0.05275 0.05420 0.05499 Eigenvalues --- 0.05520 0.05673 0.05706 0.05779 0.05982 Eigenvalues --- 0.06197 0.07349 0.07800 0.08067 0.08811 Eigenvalues --- 0.10132 0.11644 0.12854 0.13979 0.14172 Eigenvalues --- 0.14560 0.15294 0.15632 0.15895 0.15997 Eigenvalues --- 0.16037 0.16053 0.16138 0.16448 0.17422 Eigenvalues --- 0.18041 0.19996 0.20614 0.21371 0.22149 Eigenvalues --- 0.22829 0.22903 0.23718 0.23893 0.24756 Eigenvalues --- 0.24974 0.25004 0.25369 0.25788 0.27475 Eigenvalues --- 0.27573 0.29154 0.34046 0.34113 0.34144 Eigenvalues --- 0.34193 0.34217 0.34398 0.34939 0.38904 Eigenvalues --- 0.39642 0.40035 0.40965 0.42576 0.44293 Eigenvalues --- 0.45178 0.46335 0.47866 0.50672 0.51121 Eigenvalues --- 0.51139 0.51559 0.53903 0.54516 0.56420 Eigenvalues --- 0.56744 0.60280 0.60976 0.63355 0.65494 Eigenvalues --- 0.71734 0.75494 0.77295 0.81626 0.95719 Eigenvalues --- 0.97243 1.034161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.14819 -1.16381 0.56774 -1.57031 -0.28065 DIIS coeff's: 1.29883 Cosine: 0.755 > 0.500 Length: 1.283 GDIIS step was calculated using 6 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01044985 RMS(Int)= 0.00003493 Iteration 2 RMS(Cart)= 0.00009506 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000856 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60816 0.00023 0.00035 0.00001 0.00036 2.60851 R2 2.43182 -0.00005 -0.00008 -0.00007 -0.00015 2.43167 R3 2.05756 0.00016 0.00021 0.00022 0.00043 2.05799 R4 2.46436 0.00002 -0.00014 -0.00010 -0.00025 2.46411 R5 2.63999 0.00015 0.00023 0.00023 0.00046 2.64045 R6 2.04530 0.00008 0.00014 0.00005 0.00019 2.04549 R7 2.87034 -0.00013 0.00004 -0.00045 -0.00040 2.86994 R8 2.72347 0.00004 0.00127 -0.00035 0.00091 2.72438 R9 2.06966 0.00002 -0.00013 0.00008 -0.00005 2.06962 R10 2.07221 -0.00002 -0.00009 -0.00011 -0.00020 2.07201 R11 2.61436 -0.00006 -0.00036 0.00014 -0.00022 2.61415 R12 2.76973 0.00016 0.00038 0.00007 0.00045 2.77018 R13 2.61434 0.00015 0.00040 -0.00003 0.00038 2.61472 R14 2.58888 0.00009 0.00030 -0.00004 0.00025 2.58913 R15 2.59710 -0.00016 0.00027 -0.00002 0.00025 2.59735 R16 2.70656 0.00010 -0.00019 0.00014 -0.00005 2.70651 R17 2.29967 -0.00002 -0.00007 -0.00003 -0.00010 2.29957 R18 2.93513 0.00012 0.00007 0.00065 0.00072 2.93586 R19 2.73595 0.00006 0.00012 0.00014 0.00026 2.73621 R20 2.07216 -0.00002 -0.00013 0.00007 -0.00006 2.07209 R21 2.89960 -0.00000 -0.00010 0.00011 0.00000 2.89960 R22 2.67436 -0.00019 -0.00023 -0.00025 -0.00048 2.67389 R23 2.07622 0.00003 -0.00001 0.00006 0.00005 2.07626 R24 2.91301 0.00003 0.00030 -0.00015 0.00015 2.91316 R25 2.64729 0.00007 -0.00007 -0.00001 -0.00008 2.64721 R26 2.08184 -0.00005 -0.00009 0.00004 -0.00005 2.08179 R27 2.73324 0.00002 -0.00010 -0.00007 -0.00017 2.73307 R28 2.68515 0.00006 0.00027 0.00005 0.00031 2.68547 R29 2.07345 -0.00003 -0.00005 0.00005 -0.00000 2.07344 R30 1.91188 0.00021 0.00024 0.00020 0.00044 1.91232 R31 1.83218 -0.00003 -0.00010 -0.00001 -0.00011 1.83207 R32 1.83394 0.00001 -0.00005 0.00003 -0.00002 1.83393 R33 3.02495 0.00027 -0.00104 0.00032 -0.00071 3.02424 R34 1.83669 0.00022 0.00015 0.00012 0.00026 1.83696 R35 3.08723 0.00048 0.00250 0.00074 0.00324 3.09047 R36 1.83801 0.00027 0.00027 0.00017 0.00044 1.83845 R37 2.78006 0.00028 0.00014 0.00006 0.00021 2.78027 R38 3.04424 0.00020 -0.00101 -0.00003 -0.00104 3.04321 A1 2.20841 0.00001 0.00014 0.00031 0.00044 2.20885 A2 1.97980 0.00001 -0.00007 -0.00001 -0.00008 1.97972 A3 2.09497 -0.00002 -0.00007 -0.00030 -0.00037 2.09460 A4 1.97635 -0.00005 0.00018 0.00007 0.00024 1.97659 A5 2.20430 0.00004 0.00006 0.00006 0.00013 2.20442 A6 2.10248 0.00001 -0.00023 -0.00013 -0.00037 2.10211 A7 1.88102 -0.00001 -0.00054 0.00035 -0.00019 1.88083 A8 1.92971 0.00001 0.00096 -0.00042 0.00054 1.93025 A9 1.93170 -0.00001 0.00054 -0.00032 0.00022 1.93192 A10 1.90279 -0.00001 -0.00066 -0.00036 -0.00102 1.90177 A11 1.92019 0.00002 -0.00060 0.00068 0.00008 1.92027 A12 1.89831 -0.00000 0.00027 0.00007 0.00034 1.89864 A13 2.09831 -0.00001 0.00005 0.00018 0.00022 2.09853 A14 1.91518 -0.00001 0.00008 0.00005 0.00013 1.91531 A15 2.26967 0.00002 -0.00012 -0.00023 -0.00034 2.26933 A16 2.13907 0.00008 0.00016 -0.00012 0.00003 2.13910 A17 1.87030 0.00006 0.00011 -0.00002 0.00008 1.87039 A18 2.27367 -0.00015 -0.00030 0.00014 -0.00015 2.27352 A19 1.98471 -0.00003 -0.00015 -0.00011 -0.00026 1.98445 A20 2.18906 0.00000 -0.00007 0.00008 0.00001 2.18906 A21 2.10942 0.00002 0.00022 0.00003 0.00025 2.10967 A22 1.98309 -0.00002 0.00002 0.00016 0.00017 1.98326 A23 1.90734 -0.00004 -0.00011 -0.00013 -0.00024 1.90709 A24 1.90572 0.00006 0.00038 0.00017 0.00056 1.90628 A25 1.86271 0.00004 -0.00009 0.00034 0.00028 1.86298 A26 1.91791 -0.00005 -0.00018 -0.00086 -0.00104 1.91687 A27 1.88432 0.00000 -0.00005 0.00034 0.00029 1.88461 A28 1.76922 -0.00003 0.00003 0.00008 0.00012 1.76934 A29 1.94973 0.00002 -0.00021 0.00011 -0.00011 1.94963 A30 1.96126 -0.00001 -0.00016 -0.00025 -0.00042 1.96085 A31 1.87716 0.00003 0.00014 0.00023 0.00036 1.87752 A32 1.95270 -0.00001 -0.00013 -0.00017 -0.00031 1.95240 A33 1.94520 0.00000 0.00032 0.00002 0.00035 1.94554 A34 1.75077 0.00001 0.00026 -0.00012 0.00015 1.75092 A35 1.96645 -0.00002 -0.00030 -0.00014 -0.00044 1.96601 A36 1.89126 0.00002 0.00018 0.00014 0.00031 1.89158 A37 2.00630 0.00002 -0.00018 0.00026 0.00007 2.00637 A38 1.88155 -0.00003 0.00001 -0.00034 -0.00033 1.88122 A39 1.95410 0.00001 0.00008 0.00016 0.00024 1.95434 A40 2.00791 -0.00004 -0.00023 0.00023 -0.00002 2.00790 A41 1.81485 0.00004 0.00041 -0.00070 -0.00027 1.81458 A42 1.90296 0.00005 0.00031 0.00020 0.00051 1.90347 A43 1.90853 -0.00005 -0.00024 0.00065 0.00040 1.90893 A44 1.87879 0.00000 -0.00049 -0.00035 -0.00084 1.87795 A45 1.95202 0.00000 0.00029 -0.00002 0.00027 1.95229 A46 2.01315 -0.00008 -0.00036 -0.00011 -0.00045 2.01269 A47 2.11853 0.00000 -0.00099 -0.00073 -0.00168 2.11685 A48 2.13593 0.00007 0.00055 0.00125 0.00184 2.13777 A49 2.12188 0.00003 0.00007 -0.00016 -0.00009 2.12179 A50 1.83654 -0.00003 -0.00016 -0.00003 -0.00019 1.83636 A51 1.82640 0.00003 -0.00021 -0.00007 -0.00027 1.82612 A52 2.18040 -0.00014 -0.00071 -0.00108 -0.00176 2.17864 A53 2.26309 0.00010 -0.00023 0.00109 0.00088 2.26397 A54 1.89489 0.00004 0.00035 0.00004 0.00039 1.89528 A55 1.88534 0.00001 0.00006 0.00003 0.00009 1.88543 A56 1.98400 0.00008 0.00080 -0.00052 0.00028 1.98428 A57 1.92261 -0.00010 -0.00155 -0.00089 -0.00244 1.92017 A58 1.89872 -0.00007 0.00039 -0.00107 -0.00064 1.89808 A59 2.06700 0.00045 0.00175 0.00150 0.00325 2.07024 A60 1.85526 -0.00011 -0.00075 0.00024 -0.00052 1.85474 A61 2.00341 0.00004 -0.00007 0.00024 0.00017 2.00358 A62 1.76380 -0.00004 0.00032 -0.00090 -0.00058 1.76321 A63 1.99224 0.00006 -0.00017 -0.00108 -0.00125 1.99099 A64 1.74019 0.00008 0.00052 0.00025 0.00077 1.74096 A65 2.07390 -0.00004 0.00017 0.00124 0.00141 2.07531 D1 -0.04510 -0.00002 -0.00147 0.00023 -0.00124 -0.04634 D2 -3.00222 0.00003 0.00262 -0.00237 0.00024 -3.00198 D3 3.10016 -0.00002 -0.00163 -0.00023 -0.00185 3.09831 D4 0.14304 0.00003 0.00247 -0.00282 -0.00037 0.14267 D5 0.02816 0.00001 0.00012 -0.00052 -0.00041 0.02775 D6 -3.11731 0.00001 0.00028 -0.00004 0.00023 -3.11708 D7 -0.00331 0.00001 0.00065 -0.00025 0.00040 -0.00291 D8 3.12639 -0.00002 0.00112 -0.00058 0.00053 3.12692 D9 0.00201 -0.00002 -0.00048 -0.00042 -0.00091 0.00110 D10 -2.97921 0.00003 0.00591 -0.00018 0.00570 -2.97351 D11 -3.12847 -0.00000 -0.00093 -0.00012 -0.00103 -3.12950 D12 0.17350 0.00005 0.00547 0.00012 0.00557 0.17907 D13 3.11531 0.00003 -0.00052 0.00307 0.00256 3.11787 D14 1.03725 0.00002 -0.00034 0.00263 0.00228 1.03953 D15 -1.02026 0.00000 -0.00045 0.00220 0.00175 -1.01851 D16 -1.08977 0.00001 -0.00109 0.00261 0.00153 -1.08824 D17 3.11536 0.00000 -0.00092 0.00217 0.00124 3.11660 D18 1.05784 -0.00001 -0.00103 0.00174 0.00071 1.05856 D19 1.01486 0.00002 0.00023 0.00221 0.00245 1.01731 D20 -1.06320 0.00001 0.00040 0.00177 0.00216 -1.06103 D21 -3.12071 -0.00001 0.00030 0.00134 0.00164 -3.11907 D22 -2.87110 0.00001 -0.00446 0.01809 0.01362 -2.85748 D23 1.31689 0.00001 -0.00492 0.01859 0.01367 1.33056 D24 -0.76342 0.00001 -0.00449 0.01832 0.01383 -0.74959 D25 0.00694 0.00002 0.00310 -0.00007 0.00303 0.00997 D26 3.13199 0.00001 0.00140 -0.00021 0.00118 3.13317 D27 -3.12725 -0.00001 0.00198 -0.00097 0.00101 -3.12624 D28 -0.00220 -0.00002 0.00028 -0.00112 -0.00084 -0.00304 D29 -0.02393 -0.00002 -0.00414 -0.00019 -0.00433 -0.02827 D30 3.11829 -0.00002 -0.00467 0.00038 -0.00428 3.11401 D31 3.10856 0.00002 -0.00277 0.00092 -0.00185 3.10671 D32 -0.03240 0.00002 -0.00329 0.00149 -0.00180 -0.03420 D33 0.00335 0.00001 -0.00057 0.00084 0.00028 0.00363 D34 -3.12988 -0.00003 -0.00183 -0.00018 -0.00201 -3.13189 D35 0.02568 0.00000 -0.00024 0.00007 -0.00017 0.02551 D36 2.98077 -0.00005 -0.00452 0.00246 -0.00208 2.97869 D37 -3.09519 0.00001 0.00188 0.00025 0.00214 -3.09306 D38 -0.14010 -0.00004 -0.00240 0.00265 0.00023 -0.13988 D39 0.00021 0.00003 0.00010 0.00091 0.00101 0.00122 D40 2.97090 -0.00006 -0.00674 0.00037 -0.00639 2.96451 D41 3.12353 0.00002 -0.00177 0.00075 -0.00102 3.12251 D42 -0.18897 -0.00006 -0.00861 0.00020 -0.00843 -0.19739 D43 0.00779 0.00001 0.00265 0.00047 0.00312 0.01092 D44 -3.13440 0.00000 0.00314 -0.00007 0.00307 -3.13133 D45 -1.73732 0.00003 0.00206 -0.00522 -0.00316 -1.74047 D46 2.55132 0.00001 0.00198 -0.00557 -0.00359 2.54773 D47 0.35000 0.00000 0.00185 -0.00549 -0.00364 0.34636 D48 0.36608 -0.00000 0.00188 -0.00505 -0.00317 0.36291 D49 -1.62847 -0.00002 0.00179 -0.00540 -0.00361 -1.63207 D50 2.45339 -0.00004 0.00167 -0.00532 -0.00365 2.44974 D51 2.40495 -0.00000 0.00169 -0.00491 -0.00322 2.40174 D52 0.41040 -0.00002 0.00160 -0.00525 -0.00365 0.40675 D53 -1.79092 -0.00003 0.00147 -0.00518 -0.00370 -1.79462 D54 2.25888 -0.00001 -0.00315 0.00733 0.00418 2.26306 D55 0.10762 0.00001 -0.00306 0.00700 0.00395 0.11157 D56 -1.95342 0.00004 -0.00278 0.00765 0.00488 -1.94854 D57 -0.65671 -0.00000 -0.00015 0.00147 0.00132 -0.65540 D58 -2.79877 -0.00001 0.00005 0.00131 0.00135 -2.79741 D59 1.31238 -0.00002 0.00003 0.00110 0.00112 1.31351 D60 1.39137 0.00002 -0.00032 0.00172 0.00139 1.39276 D61 -0.75069 0.00000 -0.00012 0.00155 0.00143 -0.74925 D62 -2.92272 -0.00000 -0.00014 0.00134 0.00120 -2.92152 D63 -2.75011 0.00003 0.00009 0.00180 0.00188 -2.74823 D64 1.39102 0.00002 0.00029 0.00163 0.00192 1.39294 D65 -0.78101 0.00001 0.00027 0.00142 0.00169 -0.77933 D66 -1.31160 -0.00006 -0.00930 0.00022 -0.00907 -1.32067 D67 3.04482 -0.00004 -0.00930 -0.00005 -0.00936 3.03546 D68 0.89850 -0.00005 -0.00943 -0.00001 -0.00944 0.88906 D69 2.83851 -0.00001 -0.00185 0.00328 0.00143 2.83994 D70 0.75188 0.00005 -0.00171 0.00283 0.00113 0.75301 D71 -1.33271 0.00000 -0.00242 0.00313 0.00071 -1.33199 D72 -1.33086 -0.00003 -0.00214 0.00317 0.00103 -1.32983 D73 2.86570 0.00003 -0.00199 0.00272 0.00073 2.86643 D74 0.78111 -0.00001 -0.00270 0.00302 0.00031 0.78142 D75 0.86195 -0.00003 -0.00216 0.00329 0.00113 0.86308 D76 -1.22467 0.00003 -0.00202 0.00285 0.00083 -1.22385 D77 2.97392 -0.00001 -0.00273 0.00314 0.00041 2.97434 D78 -2.92304 -0.00001 0.00156 -0.00166 -0.00009 -2.92312 D79 1.36875 -0.00001 0.00156 -0.00158 -0.00002 1.36873 D80 -0.78594 0.00000 0.00163 -0.00146 0.00017 -0.78576 D81 1.49780 0.00001 0.00089 0.00180 0.00268 1.50047 D82 -1.44172 0.00009 0.00893 0.00229 0.01122 -1.43050 D83 -2.75143 -0.00001 0.00110 0.00150 0.00261 -2.74883 D84 0.59223 0.00007 0.00915 0.00200 0.01115 0.60338 D85 -0.62731 -0.00003 0.00101 0.00165 0.00266 -0.62465 D86 2.71636 0.00005 0.00906 0.00214 0.01120 2.72756 D87 -0.54048 -0.00002 0.00301 -0.00608 -0.00308 -0.54356 D88 -2.69343 0.00004 0.00318 -0.00629 -0.00311 -2.69655 D89 1.51040 0.00006 0.00376 -0.00626 -0.00250 1.50790 D90 1.01273 0.00002 -0.00029 0.00808 0.00779 1.02052 D91 -3.05054 0.00004 -0.00117 0.00702 0.00585 -3.04469 D92 -0.79643 -0.00002 -0.00076 0.00806 0.00730 -0.78912 D93 1.78300 0.00000 -0.00193 0.00204 0.00011 1.78312 D94 -0.44356 -0.00001 -0.00112 0.00231 0.00120 -0.44236 D95 -2.67387 -0.00005 -0.00160 0.00122 -0.00038 -2.67424 D96 -3.02575 -0.00010 -0.00238 -0.01392 -0.01630 -3.04205 D97 1.35718 0.00001 -0.00181 -0.01401 -0.01582 1.34136 D98 -0.81750 -0.00010 -0.00211 -0.01354 -0.01565 -0.83315 Item Value Threshold Converged? Maximum Force 0.000483 0.002500 YES RMS Force 0.000082 0.001667 YES Maximum Displacement 0.047207 0.010000 NO RMS Displacement 0.010486 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442759 0.000000 3 C 5.078205 5.776100 0.000000 4 C 2.706365 2.135838 5.944238 0.000000 5 C 2.323838 2.193527 4.576239 1.383347 0.000000 6 C 2.374193 3.576252 6.771636 1.465918 2.470818 7 C 5.312562 4.822907 1.518705 5.483065 4.147897 8 C 6.019986 4.701379 2.571332 5.708102 4.527742 9 C 5.150125 3.381228 3.313889 4.405540 3.393907 10 C 4.542931 2.520372 3.481004 3.634100 2.553675 11 N 1.380365 3.546037 3.985613 2.414746 1.370111 12 N 1.286786 4.500924 6.278344 2.426526 2.740930 13 N 4.072552 1.303951 6.565504 1.383649 2.262974 14 N 3.658772 1.397264 4.419289 2.219253 1.374459 15 O 7.139827 5.052021 3.729462 6.465433 5.389828 16 O 6.137593 3.489799 4.642362 4.883728 4.192373 17 O 5.494350 8.007162 3.849867 7.432294 6.240301 18 O 3.398681 6.495905 3.149108 5.578978 4.469833 19 O 3.469542 4.271782 7.975854 2.386969 3.606340 20 O 5.945226 8.384161 3.184410 7.875584 6.628386 21 O 4.285702 3.650871 2.419568 4.215380 2.897954 22 O 4.897036 6.255449 1.441682 6.163084 4.805039 23 P 4.888991 7.294956 2.625967 6.767013 5.510174 24 H 1.089043 5.453109 5.043509 3.793546 3.280547 25 H 5.507246 1.082425 6.245962 3.193635 3.221571 26 H 6.091031 6.708046 1.095194 6.975678 5.620619 27 H 4.446360 5.519717 1.096463 5.439442 4.136010 28 H 6.134694 5.463055 2.145989 6.274894 4.958434 29 H 6.472453 5.555023 2.639293 6.394434 5.223391 30 H 4.508555 3.643941 3.137121 4.133584 3.116930 31 H 5.470587 2.664407 4.212696 4.244991 3.360373 32 H 2.092920 4.082264 3.093023 3.334334 2.095369 33 H 7.815569 5.987746 3.843692 7.340741 6.203570 34 H 5.847386 3.082501 5.187712 4.362614 3.905450 35 H 5.159642 7.497570 3.994289 6.947200 5.797256 36 H 3.682020 7.155924 3.845618 6.064136 5.068370 6 7 8 9 10 6 C 0.000000 7 C 6.569381 0.000000 8 C 6.911112 1.553589 0.000000 9 C 5.651150 2.389228 1.534400 0.000000 10 C 4.969170 2.332166 2.361859 1.541577 0.000000 11 N 2.861152 4.005677 4.697213 3.865219 3.191892 12 N 1.432226 6.381020 6.940557 5.876090 5.248507 13 N 2.583059 5.816002 5.790031 4.400739 3.625731 14 N 3.611306 3.566211 3.697523 2.521068 1.446279 15 O 7.793390 2.457993 1.414960 2.380670 2.898785 16 O 6.184387 3.655633 2.443732 1.400843 2.482168 17 O 7.714560 4.827552 6.279584 6.769559 6.275563 18 O 5.719508 4.232491 5.362469 5.373511 5.109287 19 O 1.216879 7.739071 7.998341 6.665444 6.014646 20 O 8.197440 4.657484 5.691002 6.312160 6.428541 21 O 5.335229 1.447941 2.409585 2.335277 1.421088 22 O 6.832919 2.391842 3.805415 4.421287 4.140448 23 P 7.124901 3.895919 5.169769 5.637963 5.443152 24 H 3.367840 5.559468 6.415751 5.747640 5.220542 25 H 4.604914 5.101300 4.773743 3.543920 2.789643 26 H 7.806751 2.162423 2.847278 3.908434 4.330564 27 H 6.152578 2.164583 2.817518 3.131472 3.498631 28 H 7.392496 1.096505 2.184410 3.253233 2.994334 29 H 7.497568 2.217856 1.098712 2.194812 3.335258 30 H 5.187473 2.718549 2.152660 1.101637 2.151175 31 H 5.658695 2.829964 2.709874 2.164513 1.097220 32 H 3.865807 3.274227 4.198974 3.686905 3.050608 33 H 8.637576 2.748623 1.953646 3.231376 3.740368 34 H 5.607903 4.317352 3.265190 1.935355 2.795960 35 H 7.256942 4.703158 6.218824 6.605635 5.903744 36 H 6.023160 5.041926 6.049378 6.015709 5.893248 11 12 13 14 15 11 N 0.000000 12 N 2.382690 0.000000 13 N 3.568614 3.770049 0.000000 14 N 2.490081 4.099378 2.256338 0.000000 15 O 5.774499 7.988313 6.282661 4.300545 0.000000 16 O 4.935997 6.661077 4.523701 3.173319 2.681794 17 O 5.117632 6.715279 8.431374 6.666813 7.224995 18 O 3.173666 4.649873 6.722753 5.193364 6.612872 19 O 4.076748 2.306692 3.062019 4.606003 8.823253 20 O 5.498523 7.198586 8.864214 7.002219 6.842020 21 O 2.931368 5.254438 4.571124 2.339827 3.177100 22 O 3.979439 6.160601 6.931991 4.864611 4.796449 23 P 4.377720 6.167954 7.757431 5.912082 6.289865 24 H 2.070483 2.060026 5.153882 4.538927 7.613531 25 H 4.538931 5.579805 2.131494 2.157915 4.824850 26 H 5.042343 7.295275 7.549694 5.390491 3.867580 27 H 3.458157 5.612863 6.163860 4.189354 4.172446 28 H 4.840694 7.213515 6.526323 4.280475 2.509623 29 H 5.238931 7.426300 6.560950 4.552179 2.085039 30 H 3.348533 5.257290 4.401274 2.689203 3.316076 31 H 4.146991 6.090240 3.924780 2.062815 2.674275 32 H 1.011956 3.275371 4.354939 2.811825 5.322655 33 H 6.457885 8.741129 7.215914 5.173546 0.969491 34 H 4.773393 6.206269 3.933546 3.025865 3.632635 35 H 4.757036 6.333212 7.906944 6.208279 7.082759 36 H 3.735736 4.836233 7.276013 5.902216 7.359472 16 17 18 19 20 16 O 0.000000 17 O 8.169285 0.000000 18 O 6.717265 2.588845 0.000000 19 O 7.037408 8.856978 6.858506 0.000000 20 O 7.626551 2.588571 2.608107 9.357173 0.000000 21 O 3.607613 4.899833 4.047071 6.491308 5.237113 22 O 5.804232 2.477944 2.481919 8.048062 2.654908 23 P 7.022134 1.600358 1.635406 8.303919 1.471255 24 H 6.848641 4.857286 2.734831 4.363668 5.307411 25 H 3.321006 8.708237 7.350500 5.192795 9.062568 26 H 5.100750 4.231171 3.848596 9.002832 3.080514 27 H 4.435577 4.199595 2.769823 7.334441 3.213713 28 H 4.363318 4.870370 4.844613 8.556545 4.980105 29 H 2.899917 6.483524 5.489693 8.581912 5.448561 30 H 2.081088 6.479159 4.747495 6.221653 5.799584 31 H 2.650159 6.944855 6.058692 6.617002 7.254820 32 H 4.937897 4.217364 2.428947 5.080749 4.607103 33 H 3.577641 7.243900 6.902668 9.699261 6.779919 34 H 0.970472 8.550798 6.873938 6.361741 8.027471 35 H 7.993429 0.972075 2.791691 8.383301 3.427013 36 H 7.309338 3.102950 0.972865 7.095357 2.649211 21 22 23 24 25 21 O 0.000000 22 O 2.790631 0.000000 23 P 4.162561 1.610396 0.000000 24 H 4.706985 4.670142 4.320675 0.000000 25 H 4.072708 6.819378 8.001316 6.498805 0.000000 26 H 3.375462 2.074629 2.995589 5.987127 7.094383 27 H 2.689833 2.088821 2.761800 4.412238 6.101958 28 H 2.068585 2.616435 4.213826 6.340508 5.617754 29 H 3.290881 4.041935 5.212846 6.764315 5.667804 30 H 2.636603 4.253663 5.212023 5.040294 4.062988 31 H 2.093898 4.821956 6.248389 6.183744 2.525777 32 H 2.367598 2.970434 3.436232 2.346532 4.964171 33 H 3.748813 4.869344 6.353810 8.194626 5.765594 34 H 4.031193 6.288433 7.389453 6.641082 2.993671 35 H 4.538149 2.567762 2.180874 4.625933 8.190320 36 H 4.921488 3.311752 2.170315 2.848830 8.050784 26 27 28 29 30 26 H 0.000000 27 H 1.781862 0.000000 28 H 2.492490 3.063895 0.000000 29 H 2.561279 2.742243 2.837778 0.000000 30 H 3.774390 2.599946 3.758663 2.421633 0.000000 31 H 4.957210 4.419040 3.150638 3.778686 3.053314 32 H 4.159982 2.686164 4.063844 4.707608 3.221343 33 H 3.735404 4.446671 2.511794 2.286161 4.053939 34 H 5.739526 4.815506 5.115020 3.673943 2.242542 35 H 4.553539 4.388307 4.696858 6.583763 6.402807 36 H 4.405224 3.312386 5.702052 6.048752 5.267165 31 32 33 34 35 31 H 0.000000 32 H 4.019580 0.000000 33 H 3.521196 5.896099 0.000000 34 H 3.074849 4.967881 4.540708 0.000000 35 H 6.504004 3.903212 7.171486 8.350893 0.000000 36 H 6.888425 3.157657 7.640847 7.404820 3.470685 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220142 -2.642120 -0.333492 2 6 0 3.313369 1.132066 0.721032 3 6 0 -2.354796 0.964268 -0.377640 4 6 0 3.255517 -0.926500 0.154673 5 6 0 1.940489 -0.500801 0.210635 6 6 0 3.567800 -2.313943 -0.200851 7 6 0 -1.435725 1.902501 0.384915 8 6 0 -0.815872 3.020734 -0.497680 9 6 0 0.581209 2.449257 -0.773294 10 6 0 0.884991 1.793635 0.588446 11 7 0 0.883942 -1.334702 -0.045335 12 7 0 2.409253 -3.124600 -0.428614 13 7 0 4.099942 0.121006 0.477413 14 7 0 1.958236 0.824255 0.575391 15 8 0 -0.649588 4.225883 0.224869 16 8 0 1.496308 3.431416 -1.173691 17 8 0 -3.995395 -2.086357 1.302717 18 8 0 -2.142054 -2.175158 -0.502652 19 8 0 4.686795 -2.780718 -0.304610 20 8 0 -4.512659 -1.264399 -1.096766 21 8 0 -0.331131 1.145852 0.936177 22 8 0 -2.829959 -0.034145 0.547476 23 15 0 -3.493563 -1.377968 -0.041713 24 1 0 0.356542 -3.286979 -0.489592 25 1 0 3.621001 2.125975 1.019614 26 1 0 -3.212875 1.510809 -0.783155 27 1 0 -1.818690 0.484529 -1.205089 28 1 0 -1.988717 2.350617 1.219010 29 1 0 -1.381957 3.182802 -1.425284 30 1 0 0.486404 1.645104 -1.520256 31 1 0 1.152576 2.575116 1.310649 32 1 0 -0.075839 -1.064872 0.128066 33 1 0 -1.516163 4.649258 0.323438 34 1 0 2.285417 2.983963 -1.518523 35 1 0 -3.337464 -2.076865 2.018235 36 1 0 -2.347689 -2.785231 -1.232030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2959618 0.1848748 0.1220222 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.6117941998 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06677639 A.U. after 10 cycles Convg = 0.7381D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000463390 RMS 0.000060401 Step number 24 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 5.21D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00040 0.00401 0.00454 0.00545 0.00760 Eigenvalues --- 0.01197 0.01336 0.01402 0.01664 0.02237 Eigenvalues --- 0.02294 0.02339 0.02478 0.02620 0.02809 Eigenvalues --- 0.02888 0.03047 0.03057 0.03427 0.03789 Eigenvalues --- 0.04256 0.04384 0.05276 0.05435 0.05496 Eigenvalues --- 0.05519 0.05674 0.05712 0.05795 0.05976 Eigenvalues --- 0.06132 0.07345 0.07725 0.08059 0.08803 Eigenvalues --- 0.10134 0.11675 0.12853 0.13937 0.14197 Eigenvalues --- 0.14763 0.15230 0.15781 0.15982 0.16018 Eigenvalues --- 0.16035 0.16121 0.16138 0.16507 0.17346 Eigenvalues --- 0.18067 0.19904 0.20707 0.21373 0.22257 Eigenvalues --- 0.22803 0.23176 0.23819 0.23894 0.24565 Eigenvalues --- 0.24972 0.25045 0.25369 0.25859 0.27411 Eigenvalues --- 0.27592 0.29159 0.34051 0.34116 0.34169 Eigenvalues --- 0.34196 0.34231 0.34421 0.35013 0.38662 Eigenvalues --- 0.39269 0.39879 0.40936 0.42425 0.44294 Eigenvalues --- 0.45047 0.46403 0.47860 0.50621 0.51132 Eigenvalues --- 0.51276 0.51560 0.54036 0.55232 0.56343 Eigenvalues --- 0.56595 0.59885 0.60814 0.61981 0.65427 Eigenvalues --- 0.70171 0.77224 0.79033 0.81284 0.95778 Eigenvalues --- 0.98470 1.019241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.63059 -1.24532 0.80006 -0.30371 0.16425 DIIS coeff's: -0.04587 Cosine: 0.982 > 0.500 Length: 1.227 GDIIS step was calculated using 6 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01271072 RMS(Int)= 0.00006826 Iteration 2 RMS(Cart)= 0.00015634 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60851 0.00010 0.00012 -0.00001 0.00010 2.60862 R2 2.43167 -0.00002 -0.00006 -0.00005 -0.00012 2.43156 R3 2.05799 0.00003 0.00022 0.00006 0.00028 2.05827 R4 2.46411 0.00009 -0.00009 0.00000 -0.00009 2.46403 R5 2.64045 0.00005 0.00022 0.00013 0.00035 2.64080 R6 2.04549 0.00001 0.00009 -0.00002 0.00006 2.04555 R7 2.86994 -0.00012 -0.00036 -0.00022 -0.00058 2.86936 R8 2.72438 -0.00026 0.00035 -0.00066 -0.00031 2.72408 R9 2.06962 0.00003 -0.00000 0.00009 0.00009 2.06970 R10 2.07201 -0.00000 -0.00014 -0.00003 -0.00017 2.07185 R11 2.61415 -0.00004 -0.00007 0.00004 -0.00003 2.61412 R12 2.77018 0.00002 0.00021 -0.00005 0.00016 2.77035 R13 2.61472 0.00005 0.00016 -0.00002 0.00013 2.61485 R14 2.58913 0.00000 0.00009 -0.00006 0.00003 2.58916 R15 2.59735 -0.00022 0.00008 -0.00021 -0.00012 2.59723 R16 2.70651 0.00011 -0.00002 0.00011 0.00008 2.70660 R17 2.29957 0.00000 -0.00005 -0.00001 -0.00006 2.29951 R18 2.93586 0.00008 0.00048 0.00055 0.00102 2.93688 R19 2.73621 -0.00003 0.00011 0.00001 0.00012 2.73633 R20 2.07209 -0.00000 0.00000 0.00007 0.00007 2.07216 R21 2.89960 0.00003 0.00006 0.00007 0.00013 2.89973 R22 2.67389 -0.00009 -0.00022 -0.00016 -0.00038 2.67351 R23 2.07626 0.00001 0.00003 0.00002 0.00005 2.07631 R24 2.91316 -0.00002 0.00002 -0.00014 -0.00012 2.91304 R25 2.64721 0.00009 -0.00003 0.00005 0.00001 2.64722 R26 2.08179 -0.00003 -0.00002 -0.00000 -0.00002 2.08177 R27 2.73307 -0.00003 -0.00013 -0.00023 -0.00036 2.73271 R28 2.68547 -0.00002 0.00010 0.00001 0.00011 2.68558 R29 2.07344 -0.00002 0.00001 0.00000 0.00001 2.07345 R30 1.91232 0.00005 0.00020 0.00006 0.00026 1.91258 R31 1.83207 -0.00001 -0.00004 -0.00001 -0.00004 1.83203 R32 1.83393 0.00002 -0.00000 0.00002 0.00002 1.83395 R33 3.02424 0.00046 -0.00034 0.00041 0.00006 3.02430 R34 1.83696 0.00007 0.00014 0.00005 0.00019 1.83714 R35 3.09047 -0.00023 0.00165 0.00008 0.00173 3.09219 R36 1.83845 0.00007 0.00021 0.00005 0.00026 1.83871 R37 2.78027 0.00012 0.00010 0.00003 0.00014 2.78040 R38 3.04321 0.00020 -0.00051 0.00003 -0.00048 3.04273 A1 2.20885 -0.00005 0.00027 0.00009 0.00037 2.20922 A2 1.97972 0.00003 -0.00003 0.00014 0.00011 1.97983 A3 2.09460 0.00002 -0.00024 -0.00023 -0.00048 2.09413 A4 1.97659 -0.00009 0.00008 -0.00016 -0.00008 1.97651 A5 2.20442 0.00004 0.00010 0.00009 0.00019 2.20461 A6 2.10211 0.00005 -0.00018 0.00007 -0.00011 2.10200 A7 1.88083 0.00001 -0.00011 0.00056 0.00045 1.88129 A8 1.93025 -0.00002 0.00036 -0.00045 -0.00009 1.93016 A9 1.93192 -0.00002 -0.00013 -0.00028 -0.00041 1.93151 A10 1.90177 0.00003 -0.00050 -0.00011 -0.00061 1.90116 A11 1.92027 -0.00000 0.00019 0.00038 0.00057 1.92083 A12 1.89864 0.00001 0.00018 -0.00009 0.00009 1.89873 A13 2.09853 -0.00004 0.00016 0.00001 0.00016 2.09869 A14 1.91531 -0.00004 0.00004 -0.00001 0.00003 1.91534 A15 2.26933 0.00008 -0.00018 -0.00000 -0.00019 2.26914 A16 2.13910 0.00008 -0.00006 0.00006 -0.00000 2.13910 A17 1.87039 0.00007 0.00005 -0.00002 0.00003 1.87042 A18 2.27352 -0.00016 -0.00001 -0.00002 -0.00003 2.27349 A19 1.98445 -0.00000 -0.00013 -0.00002 -0.00015 1.98430 A20 2.18906 0.00001 0.00000 0.00004 0.00004 2.18910 A21 2.10967 -0.00001 0.00012 -0.00002 0.00011 2.10978 A22 1.98326 0.00001 0.00023 0.00001 0.00025 1.98351 A23 1.90709 -0.00005 -0.00035 -0.00007 -0.00041 1.90668 A24 1.90628 0.00004 0.00027 0.00027 0.00053 1.90680 A25 1.86298 0.00003 0.00021 0.00030 0.00049 1.86347 A26 1.91687 -0.00003 -0.00061 -0.00059 -0.00119 1.91568 A27 1.88461 0.00000 0.00026 0.00009 0.00035 1.88496 A28 1.76934 -0.00004 0.00007 0.00022 0.00027 1.76961 A29 1.94963 0.00001 0.00001 0.00019 0.00020 1.94983 A30 1.96085 0.00001 -0.00021 -0.00020 -0.00041 1.96044 A31 1.87752 0.00004 0.00023 0.00018 0.00041 1.87794 A32 1.95240 -0.00001 -0.00017 -0.00021 -0.00037 1.95202 A33 1.94554 -0.00001 0.00008 -0.00013 -0.00005 1.94549 A34 1.75092 -0.00001 0.00002 -0.00010 -0.00009 1.75083 A35 1.96601 0.00002 -0.00011 -0.00008 -0.00019 1.96582 A36 1.89158 -0.00000 0.00010 -0.00001 0.00010 1.89167 A37 2.00637 0.00001 0.00009 0.00022 0.00031 2.00669 A38 1.88122 -0.00001 -0.00027 -0.00019 -0.00046 1.88076 A39 1.95434 -0.00001 0.00014 0.00013 0.00027 1.95461 A40 2.00790 0.00001 0.00009 0.00033 0.00042 2.00832 A41 1.81458 0.00004 -0.00033 -0.00041 -0.00075 1.81383 A42 1.90347 0.00001 0.00018 0.00011 0.00029 1.90377 A43 1.90893 -0.00010 0.00036 0.00003 0.00040 1.90932 A44 1.87795 0.00003 -0.00032 -0.00022 -0.00054 1.87742 A45 1.95229 0.00001 0.00003 0.00017 0.00020 1.95249 A46 2.01269 -0.00002 -0.00019 -0.00007 -0.00026 2.01244 A47 2.11685 0.00004 -0.00104 -0.00041 -0.00145 2.11540 A48 2.13777 -0.00002 0.00131 0.00078 0.00209 2.13986 A49 2.12179 0.00003 -0.00011 -0.00004 -0.00014 2.12164 A50 1.83636 0.00000 -0.00006 0.00007 0.00001 1.83637 A51 1.82612 0.00006 -0.00011 0.00012 0.00001 1.82613 A52 2.17864 0.00006 -0.00094 -0.00058 -0.00152 2.17713 A53 2.26397 -0.00012 0.00063 0.00041 0.00103 2.26500 A54 1.89528 0.00001 0.00017 0.00003 0.00020 1.89548 A55 1.88543 0.00002 0.00006 -0.00004 0.00002 1.88544 A56 1.98428 0.00001 0.00010 -0.00041 -0.00031 1.98397 A57 1.92017 0.00001 -0.00142 -0.00027 -0.00169 1.91849 A58 1.89808 -0.00003 -0.00055 -0.00090 -0.00147 1.89661 A59 2.07024 0.00010 0.00163 0.00083 0.00246 2.07270 A60 1.85474 0.00004 -0.00006 0.00053 0.00047 1.85521 A61 2.00358 -0.00000 0.00025 0.00007 0.00031 2.00389 A62 1.76321 -0.00001 -0.00054 -0.00062 -0.00115 1.76206 A63 1.99099 0.00005 -0.00101 -0.00075 -0.00176 1.98923 A64 1.74096 -0.00010 0.00032 -0.00012 0.00019 1.74115 A65 2.07531 0.00001 0.00104 0.00089 0.00193 2.07725 D1 -0.04634 -0.00001 -0.00054 0.00041 -0.00013 -0.04647 D2 -3.00198 0.00002 -0.00117 -0.00141 -0.00257 -3.00455 D3 3.09831 0.00000 -0.00095 0.00040 -0.00056 3.09775 D4 0.14267 0.00003 -0.00158 -0.00143 -0.00300 0.13967 D5 0.02775 0.00002 -0.00033 0.00039 0.00006 0.02781 D6 -3.11708 0.00000 0.00010 0.00041 0.00051 -3.11657 D7 -0.00291 0.00001 -0.00013 0.00060 0.00048 -0.00243 D8 3.12692 -0.00001 0.00002 0.00038 0.00040 3.12732 D9 0.00110 -0.00002 -0.00048 -0.00003 -0.00051 0.00059 D10 -2.97351 0.00004 0.00185 0.00019 0.00204 -2.97148 D11 -3.12950 -0.00000 -0.00062 0.00018 -0.00044 -3.12994 D12 0.17907 0.00005 0.00171 0.00040 0.00211 0.18118 D13 3.11787 -0.00000 0.00236 0.00198 0.00433 3.12220 D14 1.03953 -0.00001 0.00219 0.00164 0.00384 1.04337 D15 -1.01851 -0.00001 0.00193 0.00142 0.00335 -1.01516 D16 -1.08824 0.00002 0.00189 0.00192 0.00381 -1.08444 D17 3.11660 0.00002 0.00172 0.00159 0.00332 3.11991 D18 1.05856 0.00002 0.00146 0.00137 0.00283 1.06138 D19 1.01731 0.00000 0.00227 0.00133 0.00359 1.02090 D20 -1.06103 -0.00000 0.00210 0.00099 0.00310 -1.05793 D21 -3.11907 0.00000 0.00184 0.00077 0.00262 -3.11646 D22 -2.85748 0.00004 0.01298 0.01355 0.02654 -2.83094 D23 1.33056 0.00005 0.01290 0.01383 0.02673 1.35729 D24 -0.74959 0.00002 0.01288 0.01378 0.02665 -0.72294 D25 0.00997 -0.00001 0.00139 -0.00039 0.00100 0.01097 D26 3.13317 -0.00001 0.00031 0.00037 0.00068 3.13385 D27 -3.12624 -0.00002 0.00007 0.00020 0.00027 -3.12597 D28 -0.00304 -0.00002 -0.00101 0.00096 -0.00005 -0.00309 D29 -0.02827 0.00001 -0.00209 0.00111 -0.00099 -0.02925 D30 3.11401 0.00000 -0.00190 0.00032 -0.00159 3.11242 D31 3.10671 0.00003 -0.00047 0.00038 -0.00009 3.10662 D32 -0.03420 0.00002 -0.00028 -0.00041 -0.00069 -0.03489 D33 0.00363 0.00001 0.00070 -0.00096 -0.00026 0.00338 D34 -3.13189 -0.00000 -0.00079 -0.00029 -0.00108 -3.13297 D35 0.02551 0.00001 -0.00004 -0.00039 -0.00043 0.02509 D36 2.97869 -0.00001 0.00031 0.00131 0.00163 2.98032 D37 -3.09306 0.00000 0.00132 -0.00135 -0.00003 -3.09308 D38 -0.13988 -0.00002 0.00167 0.00036 0.00203 -0.13785 D39 0.00122 0.00002 0.00088 -0.00056 0.00032 0.00154 D40 2.96451 -0.00001 -0.00183 -0.00093 -0.00276 2.96175 D41 3.12251 0.00003 -0.00032 0.00028 -0.00004 3.12247 D42 -0.19739 -0.00000 -0.00302 -0.00009 -0.00311 -0.20051 D43 0.01092 -0.00002 0.00160 -0.00111 0.00049 0.01141 D44 -3.13133 -0.00001 0.00143 -0.00036 0.00106 -3.13026 D45 -1.74047 0.00004 -0.00265 -0.00465 -0.00730 -1.74777 D46 2.54773 0.00001 -0.00295 -0.00504 -0.00800 2.53973 D47 0.34636 0.00001 -0.00290 -0.00487 -0.00777 0.33859 D48 0.36291 -0.00000 -0.00280 -0.00452 -0.00733 0.35558 D49 -1.63207 -0.00003 -0.00311 -0.00492 -0.00803 -1.64010 D50 2.44974 -0.00003 -0.00306 -0.00474 -0.00780 2.44194 D51 2.40174 0.00001 -0.00270 -0.00456 -0.00726 2.39447 D52 0.40675 -0.00002 -0.00301 -0.00496 -0.00797 0.39879 D53 -1.79462 -0.00002 -0.00295 -0.00478 -0.00773 -1.80236 D54 2.26306 -0.00000 0.00391 0.00610 0.01000 2.27306 D55 0.11157 0.00000 0.00371 0.00594 0.00965 0.12122 D56 -1.94854 0.00001 0.00418 0.00643 0.01061 -1.93794 D57 -0.65540 0.00001 0.00098 0.00165 0.00263 -0.65276 D58 -2.79741 -0.00000 0.00091 0.00150 0.00241 -2.79500 D59 1.31351 -0.00001 0.00073 0.00139 0.00211 1.31562 D60 1.39276 0.00002 0.00112 0.00203 0.00315 1.39591 D61 -0.74925 0.00000 0.00105 0.00188 0.00293 -0.74633 D62 -2.92152 -0.00000 0.00086 0.00177 0.00263 -2.91889 D63 -2.74823 0.00002 0.00127 0.00186 0.00313 -2.74511 D64 1.39294 0.00001 0.00120 0.00170 0.00290 1.39584 D65 -0.77933 0.00000 0.00101 0.00159 0.00261 -0.77672 D66 -1.32067 -0.00004 -0.00289 -0.00044 -0.00333 -1.32401 D67 3.03546 -0.00002 -0.00310 -0.00088 -0.00398 3.03149 D68 0.88906 -0.00003 -0.00310 -0.00065 -0.00376 0.88530 D69 2.83994 -0.00006 0.00157 0.00195 0.00352 2.84346 D70 0.75301 0.00003 0.00130 0.00200 0.00330 0.75631 D71 -1.33199 -0.00001 0.00136 0.00197 0.00333 -1.32866 D72 -1.32983 -0.00003 0.00150 0.00189 0.00339 -1.32644 D73 2.86643 0.00005 0.00123 0.00194 0.00317 2.86960 D74 0.78142 0.00002 0.00128 0.00191 0.00320 0.78462 D75 0.86308 -0.00004 0.00154 0.00207 0.00361 0.86669 D76 -1.22385 0.00004 0.00127 0.00212 0.00339 -1.22046 D77 2.97434 0.00001 0.00133 0.00209 0.00342 2.97776 D78 -2.92312 -0.00001 -0.00044 -0.00202 -0.00247 -2.92559 D79 1.36873 -0.00002 -0.00045 -0.00198 -0.00242 1.36631 D80 -0.78576 -0.00001 -0.00028 -0.00200 -0.00227 -0.78803 D81 1.50047 0.00001 0.00188 0.00079 0.00267 1.50314 D82 -1.43050 0.00006 0.00495 0.00113 0.00609 -1.42442 D83 -2.74883 0.00001 0.00177 0.00050 0.00226 -2.74656 D84 0.60338 0.00005 0.00485 0.00084 0.00568 0.60906 D85 -0.62465 -0.00003 0.00182 0.00059 0.00241 -0.62224 D86 2.72756 0.00002 0.00490 0.00093 0.00583 2.73339 D87 -0.54356 -0.00002 -0.00308 -0.00494 -0.00802 -0.55158 D88 -2.69655 -0.00001 -0.00319 -0.00511 -0.00830 -2.70485 D89 1.50790 0.00002 -0.00305 -0.00497 -0.00801 1.49989 D90 1.02052 -0.00005 0.00720 0.00558 0.01278 1.03330 D91 -3.04469 0.00004 0.00600 0.00507 0.01107 -3.03362 D92 -0.78912 0.00004 0.00706 0.00578 0.01285 -0.77628 D93 1.78312 0.00004 0.00283 0.00148 0.00431 1.78743 D94 -0.44236 -0.00003 0.00328 0.00151 0.00478 -0.43758 D95 -2.67424 0.00000 0.00234 0.00092 0.00326 -2.67098 D96 -3.04205 -0.00003 -0.01079 -0.01025 -0.02103 -3.06308 D97 1.34136 -0.00005 -0.01067 -0.01062 -0.02129 1.32007 D98 -0.83315 -0.00003 -0.01023 -0.01009 -0.02032 -0.85347 Item Value Threshold Converged? Maximum Force 0.000463 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.057115 0.010000 NO RMS Displacement 0.012781 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442662 0.000000 3 C 5.099880 5.783979 0.000000 4 C 2.706071 2.135867 5.959931 0.000000 5 C 2.323708 2.193631 4.591067 1.383331 0.000000 6 C 2.374084 3.576322 6.790934 1.466004 2.470995 7 C 5.323891 4.822086 1.518400 5.488083 4.153865 8 C 6.023057 4.700478 2.571741 5.708757 4.529249 9 C 5.147183 3.381702 3.319085 4.403797 3.392173 10 C 4.543903 2.519365 3.483881 3.633892 2.554060 11 N 1.380420 3.546162 4.004457 2.414744 1.370126 12 N 1.286724 4.501020 6.299960 2.426518 2.741053 13 N 4.072350 1.303906 6.577497 1.383720 2.263044 14 N 3.658606 1.397449 4.427516 2.219210 1.374393 15 O 7.144675 5.049867 3.727465 6.465637 5.392261 16 O 6.130147 3.488682 4.647062 4.877681 4.187362 17 O 5.498088 7.986697 3.850417 7.420837 6.228452 18 O 3.395291 6.467664 3.138192 5.561479 4.446384 19 O 3.469470 4.271741 7.995163 2.387045 3.606451 20 O 5.946595 8.386072 3.196744 7.878303 6.629753 21 O 4.290887 3.650359 2.419011 4.217706 2.900891 22 O 4.932799 6.266087 1.441519 6.186237 4.827153 23 P 4.898575 7.287045 2.627513 6.766994 5.507975 24 H 1.089189 5.453250 5.066596 3.793398 3.280645 25 H 5.507172 1.082459 6.249821 3.193740 3.221657 26 H 6.113200 6.713691 1.095240 6.990057 5.634073 27 H 4.463602 5.533411 1.096375 5.457955 4.151848 28 H 6.148542 5.455156 2.146136 6.276459 4.962253 29 H 6.472299 5.554955 2.638154 6.394195 5.223206 30 H 4.503170 3.647647 3.145842 4.133483 3.115079 31 H 5.472411 2.661622 4.210624 4.244296 3.360908 32 H 2.092257 4.084129 3.110498 3.335278 2.096665 33 H 7.823476 5.986233 3.840290 7.342636 6.207895 34 H 5.835745 3.081388 5.194590 4.353720 3.897454 35 H 5.175384 7.470433 3.985225 6.936964 5.785276 36 H 3.661737 7.123740 3.835001 6.038476 5.037279 6 7 8 9 10 6 C 0.000000 7 C 6.576861 0.000000 8 C 6.912250 1.554129 0.000000 9 C 5.648573 2.389969 1.534471 0.000000 10 C 4.969317 2.331032 2.361772 1.541513 0.000000 11 N 2.861394 4.015808 4.700248 3.862831 3.193022 12 N 1.432270 6.391169 6.942851 5.873123 5.249192 13 N 2.583086 5.817597 5.789522 4.400159 3.624925 14 N 3.611398 3.567370 3.698014 2.521195 1.446087 15 O 7.794189 2.458459 1.414761 2.380931 2.901140 16 O 6.176415 3.655838 2.443647 1.400850 2.482367 17 O 7.709969 4.822041 6.276275 6.760642 6.257768 18 O 5.712314 4.208721 5.338022 5.345263 5.075207 19 O 1.216849 7.745852 7.998671 6.662467 6.014414 20 O 8.201036 4.668802 5.706908 6.323192 6.430724 21 O 5.338829 1.448002 2.410512 2.334590 1.421146 22 O 6.862468 2.391857 3.806020 4.427263 4.144930 23 P 7.130647 3.892536 5.168570 5.634376 5.432786 24 H 3.367725 5.572854 6.420063 5.745074 5.222150 25 H 4.605058 5.097156 4.771566 3.545366 2.788087 26 H 7.825490 2.162123 2.845840 3.911748 4.331678 27 H 6.173010 2.163955 2.819052 3.139661 3.504011 28 H 7.398250 1.096541 2.184038 3.251016 2.988931 29 H 7.497140 2.218065 1.098736 2.194627 3.334498 30 H 5.185762 2.720497 2.152785 1.101626 2.150766 31 H 5.658676 2.824922 2.708115 2.164677 1.097224 32 H 3.866320 3.286782 4.203836 3.685792 3.054124 33 H 8.640532 2.750726 1.953583 3.231452 3.743521 34 H 5.596326 4.317783 3.265383 1.935380 2.795120 35 H 7.258978 4.684036 6.201336 6.585774 5.875672 36 H 6.005244 5.018966 6.024845 5.985517 5.857421 11 12 13 14 15 11 N 0.000000 12 N 2.382904 0.000000 13 N 3.568698 3.770076 0.000000 14 N 2.490018 4.099429 2.256403 0.000000 15 O 5.779668 7.991389 6.280509 4.301841 0.000000 16 O 4.930289 6.652788 4.519715 3.172107 2.680767 17 O 5.113404 6.717678 8.414502 6.647930 7.221764 18 O 3.154025 4.649820 6.700796 5.162379 6.588383 19 O 4.076949 2.306776 3.061984 4.606025 8.822562 20 O 5.498885 7.201367 8.867134 7.002844 6.858638 21 O 2.936242 5.259165 4.571804 2.340047 3.182618 22 O 4.009741 6.195157 6.948821 4.876121 4.794597 23 P 4.380129 6.177920 7.753659 5.903564 6.288345 24 H 2.070721 2.059814 5.153839 4.539028 7.620363 25 H 4.539025 5.579953 2.131582 2.158042 4.820511 26 H 5.060548 7.317263 7.559771 5.396944 3.861748 27 H 3.473323 5.632395 6.181172 4.200949 4.172670 28 H 4.852262 7.224645 6.521800 4.276858 2.507388 29 H 5.238831 7.425991 6.560847 4.552178 2.084846 30 H 3.343356 5.253365 4.404039 2.690447 3.316002 31 H 4.148985 6.091377 3.922540 2.062258 2.675434 32 H 1.012096 3.275143 4.356373 2.813593 5.331480 33 H 6.465725 8.746983 7.214736 5.175929 0.969468 34 H 4.764032 6.193817 3.928347 3.023315 3.631606 35 H 4.758214 6.347173 7.887146 6.183153 7.062951 36 H 3.704311 4.821983 7.248302 5.867246 7.335321 16 17 18 19 20 16 O 0.000000 17 O 8.160406 0.000000 18 O 6.689543 2.590061 0.000000 19 O 7.028504 8.852895 6.854235 0.000000 20 O 7.639906 2.588916 2.607468 9.361535 0.000000 21 O 3.607659 4.880822 4.009752 6.494591 5.234044 22 O 5.809498 2.476595 2.482628 8.077686 2.656257 23 P 7.019350 1.600391 1.636319 8.310669 1.471327 24 H 6.841748 4.869489 2.742237 4.363546 5.307709 25 H 3.323068 8.684216 7.319412 5.192852 9.064057 26 H 5.103197 4.245489 3.849744 9.021595 3.110322 27 H 4.444450 4.192440 2.751602 7.355597 3.214722 28 H 4.359549 4.870554 4.826593 8.560987 4.998129 29 H 2.900843 6.484309 5.468116 8.580955 5.467901 30 H 2.081274 6.472409 4.721885 6.220230 5.810374 31 H 2.651843 6.922952 6.022711 6.616380 7.255229 32 H 4.934651 4.211944 2.397225 5.081229 4.602484 33 H 3.575836 7.246441 6.882247 9.700570 6.800002 34 H 0.970483 8.540310 6.846421 6.349440 8.039535 35 H 7.972510 0.972174 2.798118 8.386385 3.426860 36 H 7.279511 3.105148 0.973002 7.081029 2.645582 21 22 23 24 25 21 O 0.000000 22 O 2.792591 0.000000 23 P 4.148192 1.610142 0.000000 24 H 4.712953 4.709858 4.335300 0.000000 25 H 4.070656 6.824166 7.990414 6.498972 0.000000 26 H 3.375077 2.074081 3.009708 6.011996 7.095537 27 H 2.687362 2.089017 2.755377 4.427403 6.113129 28 H 2.068920 2.615487 4.215450 6.358797 5.604552 29 H 3.289369 4.040841 5.213941 6.764783 5.667523 30 H 2.633687 4.263571 5.210530 5.034191 4.068113 31 H 2.094089 4.820235 6.234676 6.186532 2.521381 32 H 2.375017 3.000986 3.433978 2.345379 4.966114 33 H 3.756149 4.866311 6.355382 8.205022 5.761223 34 H 4.029859 6.296204 7.386616 6.629820 2.997927 35 H 4.509406 2.560948 2.180775 4.655553 8.156783 36 H 4.883579 3.311155 2.170078 2.833185 8.017145 26 27 28 29 30 26 H 0.000000 27 H 1.781886 0.000000 28 H 2.493683 3.063674 0.000000 29 H 2.559355 2.740676 2.839964 0.000000 30 H 3.781988 2.611900 3.759085 2.420648 0.000000 31 H 4.952834 4.420968 3.138850 3.777287 3.053366 32 H 4.176897 2.694407 4.080310 4.707891 3.214898 33 H 3.727184 4.444412 2.514201 2.284895 4.053478 34 H 5.744638 4.827272 5.111151 3.675374 2.243482 35 H 4.554486 4.376953 4.679288 6.570609 6.388224 36 H 4.407914 3.292343 5.685903 6.027001 5.238093 31 32 33 34 35 31 H 0.000000 32 H 4.024753 0.000000 33 H 3.522993 5.907822 0.000000 34 H 3.075765 4.960999 4.539023 0.000000 35 H 6.469337 3.903412 7.156330 8.330134 0.000000 36 H 6.851498 3.115948 7.621193 7.374230 3.479902 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237902 -2.639645 -0.350889 2 6 0 3.301508 1.141277 0.736954 3 6 0 -2.370729 0.963920 -0.380488 4 6 0 3.259427 -0.914832 0.160264 5 6 0 1.941612 -0.496976 0.208912 6 6 0 3.582541 -2.298451 -0.200794 7 6 0 -1.447276 1.899011 0.380023 8 6 0 -0.826301 3.016588 -0.503565 9 6 0 0.572471 2.446747 -0.774341 10 6 0 0.871926 1.791057 0.588253 11 7 0 0.891728 -1.335722 -0.058472 12 7 0 2.430334 -3.114768 -0.440466 13 7 0 4.095541 0.135899 0.494264 14 7 0 1.949063 0.826235 0.580414 15 8 0 -0.664411 4.223731 0.216258 16 8 0 1.487655 3.430212 -1.171348 17 8 0 -3.975121 -2.100363 1.311200 18 8 0 -2.120524 -2.162158 -0.495749 19 8 0 4.704996 -2.757683 -0.300401 20 8 0 -4.508788 -1.303154 -1.093408 21 8 0 -0.343832 1.138392 0.928276 22 8 0 -2.851096 -0.030418 0.546074 23 15 0 -3.488022 -1.389310 -0.037276 24 1 0 0.379302 -3.289249 -0.515675 25 1 0 3.601135 2.135627 1.042254 26 1 0 -3.226384 1.513841 -0.786680 27 1 0 -1.836826 0.480691 -1.207213 28 1 0 -1.996667 2.349226 1.215415 29 1 0 -1.390073 3.175251 -1.433193 30 1 0 0.481302 1.642380 -1.521511 31 1 0 1.132704 2.572686 1.312788 32 1 0 -0.071652 -1.073577 0.107411 33 1 0 -1.531464 4.647516 0.308413 34 1 0 2.279482 2.983894 -1.511418 35 1 0 -3.321270 -2.064168 2.029736 36 1 0 -2.315442 -2.776631 -1.224558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2963129 0.1847166 0.1220566 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.6889622475 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06678228 A.U. after 11 cycles Convg = 0.8450D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000444339 RMS 0.000051044 Step number 25 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 7.44D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00061 0.00336 0.00416 0.00519 0.00752 Eigenvalues --- 0.01141 0.01329 0.01401 0.01639 0.02151 Eigenvalues --- 0.02299 0.02330 0.02477 0.02605 0.02825 Eigenvalues --- 0.02869 0.03054 0.03086 0.03406 0.03791 Eigenvalues --- 0.04277 0.04381 0.05276 0.05450 0.05493 Eigenvalues --- 0.05518 0.05664 0.05694 0.05822 0.05976 Eigenvalues --- 0.06117 0.07337 0.07751 0.08104 0.08773 Eigenvalues --- 0.10175 0.11689 0.12878 0.13842 0.14313 Eigenvalues --- 0.14752 0.15228 0.15741 0.15979 0.16015 Eigenvalues --- 0.16035 0.16128 0.16247 0.16587 0.17345 Eigenvalues --- 0.18203 0.19881 0.20652 0.21367 0.22219 Eigenvalues --- 0.22795 0.22970 0.23841 0.24019 0.24355 Eigenvalues --- 0.24976 0.25042 0.25370 0.25580 0.27399 Eigenvalues --- 0.27604 0.29155 0.34052 0.34117 0.34165 Eigenvalues --- 0.34200 0.34244 0.34404 0.35521 0.38570 Eigenvalues --- 0.39141 0.39859 0.41030 0.42192 0.44297 Eigenvalues --- 0.45223 0.46378 0.48166 0.50588 0.51126 Eigenvalues --- 0.51283 0.51562 0.54337 0.55736 0.56574 Eigenvalues --- 0.57673 0.57955 0.60960 0.62196 0.65383 Eigenvalues --- 0.69405 0.77251 0.79899 0.81668 0.95760 Eigenvalues --- 0.97841 1.024491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.47817 -0.53502 -0.28615 0.14389 -0.10464 DIIS coeff's: 0.30374 Cosine: 0.643 > 0.500 Length: 1.783 GDIIS step was calculated using 6 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00436463 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60862 0.00002 0.00033 -0.00012 0.00022 2.60883 R2 2.43156 0.00000 -0.00008 0.00004 -0.00005 2.43151 R3 2.05827 -0.00003 0.00014 -0.00008 0.00006 2.05833 R4 2.46403 0.00005 0.00009 0.00001 0.00010 2.46412 R5 2.64080 -0.00001 0.00021 -0.00005 0.00016 2.64096 R6 2.04555 -0.00002 0.00005 -0.00006 -0.00001 2.04554 R7 2.86936 -0.00003 -0.00020 0.00003 -0.00017 2.86919 R8 2.72408 -0.00025 -0.00033 -0.00026 -0.00059 2.72349 R9 2.06970 0.00002 0.00008 0.00001 0.00009 2.06979 R10 2.07185 0.00000 0.00003 -0.00001 0.00002 2.07187 R11 2.61412 0.00001 -0.00013 0.00005 -0.00008 2.61403 R12 2.77035 -0.00006 0.00010 -0.00012 -0.00002 2.77033 R13 2.61485 -0.00002 0.00017 -0.00007 0.00009 2.61494 R14 2.58916 -0.00005 0.00009 -0.00007 0.00001 2.58918 R15 2.59723 -0.00011 -0.00036 0.00001 -0.00035 2.59688 R16 2.70660 0.00005 0.00029 -0.00010 0.00019 2.70679 R17 2.29951 0.00001 -0.00005 0.00003 -0.00002 2.29950 R18 2.93688 0.00001 0.00034 0.00004 0.00038 2.93726 R19 2.73633 -0.00002 0.00006 -0.00012 -0.00006 2.73627 R20 2.07216 -0.00000 -0.00005 0.00001 -0.00003 2.07213 R21 2.89973 0.00003 0.00005 0.00010 0.00015 2.89988 R22 2.67351 -0.00000 -0.00037 0.00015 -0.00022 2.67329 R23 2.07631 -0.00001 0.00004 -0.00003 0.00001 2.07632 R24 2.91304 -0.00002 -0.00002 -0.00006 -0.00009 2.91295 R25 2.64722 0.00004 0.00014 -0.00004 0.00010 2.64733 R26 2.08177 -0.00001 -0.00010 0.00003 -0.00007 2.08171 R27 2.73271 0.00001 0.00012 -0.00011 0.00001 2.73272 R28 2.68558 -0.00001 0.00008 -0.00005 0.00002 2.68560 R29 2.07345 0.00000 -0.00007 0.00006 -0.00000 2.07345 R30 1.91258 -0.00000 0.00018 0.00000 0.00018 1.91276 R31 1.83203 -0.00001 -0.00005 -0.00001 -0.00006 1.83197 R32 1.83395 0.00002 0.00002 0.00001 0.00004 1.83398 R33 3.02430 0.00033 0.00069 -0.00013 0.00056 3.02486 R34 1.83714 -0.00002 0.00016 -0.00009 0.00007 1.83721 R35 3.09219 -0.00044 -0.00016 -0.00010 -0.00026 3.09194 R36 1.83871 -0.00005 0.00020 -0.00013 0.00006 1.83877 R37 2.78040 -0.00001 0.00015 -0.00007 0.00008 2.78049 R38 3.04273 0.00015 0.00049 -0.00029 0.00021 3.04294 A1 2.20922 -0.00003 -0.00012 0.00002 -0.00011 2.20912 A2 1.97983 0.00002 0.00005 0.00006 0.00012 1.97995 A3 2.09413 0.00001 0.00007 -0.00008 -0.00001 2.09412 A4 1.97651 -0.00003 -0.00015 0.00005 -0.00011 1.97641 A5 2.20461 0.00000 0.00006 -0.00008 -0.00001 2.20460 A6 2.10200 0.00002 0.00008 0.00003 0.00011 2.10211 A7 1.88129 0.00006 0.00016 0.00015 0.00030 1.88159 A8 1.93016 -0.00009 -0.00016 -0.00047 -0.00063 1.92953 A9 1.93151 0.00001 0.00001 0.00006 0.00007 1.93159 A10 1.90116 0.00002 0.00024 0.00006 0.00031 1.90146 A11 1.92083 -0.00002 -0.00014 0.00019 0.00005 1.92088 A12 1.89873 0.00002 -0.00011 0.00001 -0.00009 1.89864 A13 2.09869 -0.00002 -0.00017 -0.00005 -0.00021 2.09848 A14 1.91534 -0.00002 -0.00015 0.00002 -0.00013 1.91521 A15 2.26914 0.00005 0.00032 0.00003 0.00035 2.26948 A16 2.13910 0.00004 0.00039 0.00003 0.00042 2.13951 A17 1.87042 0.00004 0.00023 -0.00002 0.00022 1.87063 A18 2.27349 -0.00008 -0.00061 -0.00002 -0.00063 2.27286 A19 1.98430 0.00001 -0.00007 0.00004 -0.00003 1.98427 A20 2.18910 0.00001 0.00012 -0.00002 0.00010 2.18920 A21 2.10978 -0.00002 -0.00005 -0.00002 -0.00007 2.10971 A22 1.98351 -0.00002 -0.00017 0.00002 -0.00016 1.98335 A23 1.90668 0.00004 -0.00000 0.00004 0.00004 1.90672 A24 1.90680 -0.00001 0.00047 -0.00003 0.00044 1.90725 A25 1.86347 -0.00000 -0.00002 0.00012 0.00013 1.86360 A26 1.91568 0.00000 -0.00021 -0.00019 -0.00040 1.91527 A27 1.88496 -0.00001 -0.00008 0.00003 -0.00005 1.88491 A28 1.76961 -0.00000 -0.00010 -0.00002 -0.00010 1.76951 A29 1.94983 -0.00001 0.00012 -0.00013 -0.00001 1.94982 A30 1.96044 0.00000 -0.00027 0.00006 -0.00022 1.96022 A31 1.87794 0.00001 0.00032 0.00018 0.00049 1.87843 A32 1.95202 0.00001 -0.00026 -0.00003 -0.00031 1.95172 A33 1.94549 -0.00001 0.00019 -0.00005 0.00014 1.94563 A34 1.75083 -0.00001 0.00020 -0.00004 0.00018 1.75101 A35 1.96582 0.00001 0.00001 -0.00002 -0.00001 1.96581 A36 1.89167 0.00000 -0.00002 -0.00006 -0.00008 1.89159 A37 2.00669 -0.00000 0.00003 0.00005 0.00007 2.00676 A38 1.88076 0.00001 -0.00018 0.00005 -0.00013 1.88063 A39 1.95461 -0.00001 -0.00003 0.00001 -0.00002 1.95459 A40 2.00832 0.00003 -0.00014 0.00028 0.00013 2.00845 A41 1.81383 0.00000 0.00009 -0.00026 -0.00015 1.81368 A42 1.90377 -0.00001 0.00048 -0.00013 0.00034 1.90411 A43 1.90932 -0.00002 -0.00054 0.00005 -0.00049 1.90883 A44 1.87742 -0.00000 0.00005 0.00013 0.00018 1.87759 A45 1.95249 -0.00001 0.00006 -0.00008 -0.00002 1.95246 A46 2.01244 -0.00000 -0.00023 -0.00002 -0.00025 2.01219 A47 2.11540 0.00005 0.00034 -0.00017 0.00019 2.11559 A48 2.13986 -0.00005 -0.00065 0.00015 -0.00049 2.13937 A49 2.12164 0.00001 0.00019 -0.00002 0.00017 2.12181 A50 1.83637 -0.00000 0.00005 -0.00003 0.00003 1.83639 A51 1.82613 0.00002 0.00002 -0.00002 -0.00001 1.82612 A52 2.17713 0.00006 -0.00013 0.00023 0.00010 2.17722 A53 2.26500 -0.00008 -0.00047 -0.00035 -0.00083 2.26417 A54 1.89548 -0.00001 0.00019 -0.00004 0.00014 1.89562 A55 1.88544 0.00001 0.00000 -0.00006 -0.00006 1.88538 A56 1.98397 -0.00004 -0.00009 -0.00021 -0.00030 1.98367 A57 1.91849 0.00005 0.00006 0.00012 0.00018 1.91866 A58 1.89661 0.00001 0.00007 -0.00025 -0.00014 1.89648 A59 2.07270 0.00000 0.00069 0.00048 0.00117 2.07387 A60 1.85521 0.00006 -0.00021 0.00022 0.00000 1.85522 A61 2.00389 -0.00003 -0.00007 -0.00029 -0.00036 2.00353 A62 1.76206 -0.00002 0.00004 -0.00023 -0.00019 1.76187 A63 1.98923 -0.00001 0.00074 -0.00042 0.00032 1.98956 A64 1.74115 -0.00001 -0.00015 0.00036 0.00021 1.74137 A65 2.07725 0.00001 -0.00042 0.00045 0.00003 2.07728 D1 -0.04647 -0.00001 -0.00055 0.00004 -0.00051 -0.04698 D2 -3.00455 0.00003 0.00250 0.00026 0.00274 -3.00182 D3 3.09775 -0.00000 -0.00008 -0.00005 -0.00012 3.09763 D4 0.13967 0.00004 0.00296 0.00017 0.00312 0.14279 D5 0.02781 0.00000 0.00076 -0.00036 0.00041 0.02822 D6 -3.11657 -0.00001 0.00027 -0.00026 -0.00000 -3.11657 D7 -0.00243 -0.00001 0.00037 -0.00010 0.00027 -0.00217 D8 3.12732 -0.00002 -0.00047 -0.00041 -0.00089 3.12644 D9 0.00059 -0.00001 -0.00055 -0.00033 -0.00089 -0.00030 D10 -2.97148 0.00003 0.00283 0.00053 0.00335 -2.96813 D11 -3.12994 0.00000 0.00023 -0.00004 0.00019 -3.12975 D12 0.18118 0.00004 0.00361 0.00082 0.00443 0.18561 D13 3.12220 0.00001 -0.00106 -0.00125 -0.00231 3.11990 D14 1.04337 0.00000 -0.00093 -0.00145 -0.00239 1.04098 D15 -1.01516 -0.00000 -0.00111 -0.00150 -0.00261 -1.01777 D16 -1.08444 0.00002 -0.00076 -0.00136 -0.00212 -1.08655 D17 3.11991 0.00001 -0.00063 -0.00156 -0.00220 3.11771 D18 1.06138 0.00001 -0.00081 -0.00161 -0.00242 1.05896 D19 1.02090 -0.00001 -0.00099 -0.00162 -0.00260 1.01830 D20 -1.05793 -0.00002 -0.00086 -0.00182 -0.00269 -1.06062 D21 -3.11646 -0.00003 -0.00104 -0.00187 -0.00290 -3.11936 D22 -2.83094 -0.00006 -0.00551 0.00371 -0.00179 -2.83273 D23 1.35729 0.00000 -0.00555 0.00416 -0.00138 1.35591 D24 -0.72294 -0.00002 -0.00548 0.00399 -0.00148 -0.72442 D25 0.01097 -0.00002 -0.00027 -0.00030 -0.00058 0.01039 D26 3.13385 -0.00002 0.00016 -0.00062 -0.00047 3.13338 D27 -3.12597 -0.00003 -0.00073 -0.00040 -0.00112 -3.12710 D28 -0.00309 -0.00003 -0.00030 -0.00072 -0.00102 -0.00411 D29 -0.02925 0.00001 0.00041 -0.00000 0.00041 -0.02885 D30 3.11242 0.00003 0.00024 0.00070 0.00094 3.11335 D31 3.10662 0.00002 0.00097 0.00011 0.00108 3.10770 D32 -0.03489 0.00004 0.00080 0.00081 0.00161 -0.03328 D33 0.00338 0.00003 -0.00004 0.00050 0.00047 0.00384 D34 -3.13297 0.00002 -0.00055 0.00040 -0.00015 -3.13312 D35 0.02509 0.00002 0.00029 0.00029 0.00059 0.02567 D36 2.98032 -0.00002 -0.00264 0.00003 -0.00263 2.97770 D37 -3.09308 0.00003 -0.00026 0.00069 0.00044 -3.09264 D38 -0.13785 -0.00001 -0.00319 0.00043 -0.00278 -0.14062 D39 0.00154 0.00002 0.00049 0.00062 0.00111 0.00265 D40 2.96175 0.00001 -0.00307 -0.00022 -0.00329 2.95846 D41 3.12247 0.00002 0.00097 0.00027 0.00124 3.12371 D42 -0.20051 0.00000 -0.00258 -0.00057 -0.00315 -0.20366 D43 0.01141 -0.00000 -0.00064 0.00032 -0.00032 0.01109 D44 -3.13026 -0.00002 -0.00048 -0.00035 -0.00082 -3.13108 D45 -1.74777 -0.00003 0.00022 -0.00156 -0.00134 -1.74911 D46 2.53973 -0.00004 -0.00014 -0.00171 -0.00185 2.53788 D47 0.33859 -0.00003 -0.00027 -0.00159 -0.00186 0.33673 D48 0.35558 -0.00000 0.00010 -0.00141 -0.00130 0.35428 D49 -1.64010 -0.00001 -0.00026 -0.00156 -0.00181 -1.64192 D50 2.44194 0.00001 -0.00039 -0.00144 -0.00182 2.44012 D51 2.39447 -0.00001 -0.00011 -0.00140 -0.00150 2.39297 D52 0.39879 -0.00001 -0.00047 -0.00155 -0.00201 0.39677 D53 -1.80236 -0.00000 -0.00060 -0.00143 -0.00202 -1.80438 D54 2.27306 0.00000 -0.00066 0.00208 0.00142 2.27449 D55 0.12122 0.00000 -0.00044 0.00195 0.00151 0.12273 D56 -1.93794 0.00001 -0.00014 0.00209 0.00195 -1.93599 D57 -0.65276 -0.00000 0.00018 0.00041 0.00059 -0.65217 D58 -2.79500 0.00000 0.00001 0.00039 0.00040 -2.79460 D59 1.31562 0.00000 0.00006 0.00044 0.00050 1.31612 D60 1.39591 -0.00001 0.00039 0.00034 0.00073 1.39664 D61 -0.74633 -0.00001 0.00023 0.00031 0.00054 -0.74579 D62 -2.91889 -0.00000 0.00028 0.00036 0.00064 -2.91825 D63 -2.74511 -0.00001 0.00068 0.00037 0.00105 -2.74406 D64 1.39584 -0.00000 0.00051 0.00035 0.00086 1.39670 D65 -0.77672 -0.00000 0.00056 0.00040 0.00096 -0.77576 D66 -1.32401 -0.00003 -0.00433 -0.00199 -0.00631 -1.33031 D67 3.03149 -0.00003 -0.00444 -0.00200 -0.00645 3.02503 D68 0.88530 -0.00004 -0.00445 -0.00205 -0.00650 0.87881 D69 2.84346 0.00001 -0.00108 0.00080 -0.00028 2.84318 D70 0.75631 0.00001 -0.00041 0.00076 0.00036 0.75667 D71 -1.32866 0.00002 -0.00076 0.00106 0.00030 -1.32836 D72 -1.32644 0.00001 -0.00092 0.00077 -0.00014 -1.32658 D73 2.86960 0.00001 -0.00024 0.00074 0.00049 2.87009 D74 0.78462 0.00002 -0.00060 0.00103 0.00044 0.78506 D75 0.86669 0.00000 -0.00108 0.00086 -0.00022 0.86647 D76 -1.22046 0.00000 -0.00041 0.00082 0.00041 -1.22004 D77 2.97776 0.00001 -0.00076 0.00112 0.00036 2.97811 D78 -2.92559 -0.00002 -0.00052 -0.00090 -0.00142 -2.92701 D79 1.36631 -0.00001 -0.00081 -0.00087 -0.00169 1.36462 D80 -0.78803 -0.00001 -0.00057 -0.00099 -0.00156 -0.78959 D81 1.50314 -0.00000 -0.00087 0.00129 0.00041 1.50355 D82 -1.42442 0.00002 0.00333 0.00231 0.00564 -1.41878 D83 -2.74656 0.00001 -0.00121 0.00117 -0.00004 -2.74660 D84 0.60906 0.00004 0.00299 0.00219 0.00519 0.61425 D85 -0.62224 -0.00001 -0.00143 0.00118 -0.00025 -0.62249 D86 2.73339 0.00002 0.00277 0.00220 0.00498 2.73837 D87 -0.55158 -0.00001 0.00057 -0.00169 -0.00114 -0.55271 D88 -2.70485 -0.00004 0.00096 -0.00190 -0.00094 -2.70579 D89 1.49989 -0.00003 0.00122 -0.00204 -0.00083 1.49906 D90 1.03330 -0.00001 -0.00359 0.00209 -0.00150 1.03180 D91 -3.03362 0.00001 -0.00283 0.00150 -0.00133 -3.03495 D92 -0.77628 -0.00000 -0.00338 0.00172 -0.00166 -0.77794 D93 1.78743 0.00001 -0.00270 -0.00028 -0.00298 1.78445 D94 -0.43758 0.00000 -0.00297 0.00022 -0.00274 -0.44032 D95 -2.67098 -0.00000 -0.00276 -0.00035 -0.00311 -2.67410 D96 -3.06308 -0.00001 0.00215 -0.00479 -0.00264 -3.06573 D97 1.32007 -0.00006 0.00240 -0.00506 -0.00266 1.31742 D98 -0.85347 -0.00006 0.00181 -0.00507 -0.00326 -0.85673 Item Value Threshold Converged? Maximum Force 0.000444 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.021537 0.010000 NO RMS Displacement 0.004365 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442685 0.000000 3 C 5.097245 5.784823 0.000000 4 C 2.706309 2.135968 5.959775 0.000000 5 C 2.323629 2.193545 4.590857 1.383287 0.000000 6 C 2.374262 3.576484 6.789867 1.465994 2.470797 7 C 5.321740 4.822077 1.518309 5.487422 4.153118 8 C 6.018215 4.701002 2.571700 5.706889 4.527173 9 C 5.141512 3.382119 3.319838 4.401060 3.389117 10 C 4.542548 2.519507 3.484331 3.633460 2.553404 11 N 1.380534 3.545996 4.002416 2.414988 1.370133 12 N 1.286699 4.501042 6.297705 2.426569 2.740760 13 N 4.072594 1.303957 6.577906 1.383768 2.262944 14 N 3.658215 1.397534 4.428192 2.219205 1.374210 15 O 7.141959 5.051453 3.726808 6.465384 5.391727 16 O 6.123964 3.489400 4.647785 4.874470 4.184079 17 O 5.495004 7.981519 3.850791 7.416075 6.224455 18 O 3.398024 6.472226 3.137594 5.565865 4.451024 19 O 3.469566 4.272146 7.994323 2.387087 3.606324 20 O 5.950679 8.391677 3.199271 7.884235 6.635377 21 O 4.290331 3.650155 2.418942 4.217618 2.900792 22 O 4.930527 6.264582 1.441208 6.184576 4.825679 23 P 4.899004 7.288202 2.628254 6.768219 5.509402 24 H 1.089223 5.453319 5.063144 3.793680 3.280689 25 H 5.507155 1.082454 6.251207 3.193826 3.221576 26 H 6.110635 6.714936 1.095285 6.990263 5.634119 27 H 4.460940 5.536200 1.096386 5.459199 4.153020 28 H 6.148275 5.454067 2.146369 6.276052 4.961914 29 H 6.464514 5.555185 2.637541 6.390790 5.219637 30 H 4.494939 3.647881 3.147148 4.129455 3.110686 31 H 5.472534 2.662022 4.210441 4.244945 3.361237 32 H 2.092547 4.083447 3.108397 3.335232 2.096477 33 H 7.822573 5.989068 3.841163 7.343865 6.209163 34 H 5.828676 3.080943 5.195764 4.349062 3.893038 35 H 5.168459 7.461336 3.984993 6.927725 5.777230 36 H 3.668184 7.132428 3.836586 6.047144 5.045902 6 7 8 9 10 6 C 0.000000 7 C 6.575628 0.000000 8 C 6.909163 1.554330 0.000000 9 C 5.644591 2.390089 1.534551 0.000000 10 C 4.968559 2.330903 2.361972 1.541465 0.000000 11 N 2.861574 4.013785 4.695905 3.857556 3.191511 12 N 1.432370 6.389198 6.938333 5.867717 5.247936 13 N 2.583330 5.817294 5.788877 4.398957 3.624788 14 N 3.611253 3.567213 3.698202 2.521259 1.446092 15 O 7.793002 2.458525 1.414642 2.381333 2.902232 16 O 6.171739 3.655960 2.443750 1.400905 2.482427 17 O 7.705163 4.821529 6.276038 6.758870 6.254609 18 O 5.715790 4.210148 5.337548 5.345742 5.078644 19 O 1.216840 7.744821 7.996038 6.659099 6.013927 20 O 8.206554 4.670698 5.709793 6.328421 6.434782 21 O 5.338537 1.447972 2.410767 2.334425 1.421158 22 O 6.860402 2.391798 3.805944 4.426645 4.143901 23 P 7.131400 3.893321 5.169241 5.635544 5.433837 24 H 3.367903 5.570439 6.414557 5.738958 5.220771 25 H 4.605242 5.097593 4.773754 3.548035 2.788703 26 H 7.824745 2.161622 2.846158 3.913363 4.332170 27 H 6.172883 2.163937 2.817851 3.140398 3.505733 28 H 7.397871 1.096524 2.183904 3.250447 2.987918 29 H 7.491850 2.218088 1.098739 2.194482 3.334351 30 H 5.179943 2.720780 2.152767 1.101591 2.150603 31 H 5.659298 2.824363 2.708405 2.164887 1.097222 32 H 3.866366 3.284548 4.199886 3.681361 3.052331 33 H 8.640776 2.753801 1.953552 3.231490 3.746526 34 H 5.590250 4.317811 3.265600 1.935401 2.794396 35 H 7.249549 4.683179 6.200225 6.581570 5.870169 36 H 6.012923 5.022322 6.026932 5.989670 5.864007 11 12 13 14 15 11 N 0.000000 12 N 2.382921 0.000000 13 N 3.568780 3.770291 0.000000 14 N 2.489493 4.099025 2.256438 0.000000 15 O 5.777250 7.988990 6.281245 4.302999 0.000000 16 O 4.924861 6.646652 4.518291 3.172362 2.681155 17 O 5.110539 6.713686 8.409224 6.643170 7.221777 18 O 3.158225 4.652324 6.705321 5.166773 6.589001 19 O 4.077123 2.306814 3.062441 4.606077 8.821807 20 O 5.503537 7.205856 8.873110 7.008070 6.859700 21 O 2.935606 5.258601 4.571687 2.339654 3.183816 22 O 4.007793 6.192780 6.947202 4.874549 4.794708 23 P 4.381236 6.178218 7.754843 5.904664 6.288763 24 H 2.070925 2.059812 5.154131 4.538688 7.617066 25 H 4.538790 5.579978 2.131617 2.158179 4.823532 26 H 5.058638 7.315157 7.560607 5.397938 3.860272 27 H 3.471750 5.630426 6.183295 4.203609 4.171230 28 H 4.851773 7.224258 6.521019 4.275881 2.506669 29 H 5.232156 7.418620 6.559326 4.551872 2.084844 30 H 3.335843 5.245563 4.402177 2.690322 3.316133 31 H 4.148746 6.091677 3.923193 2.062392 2.676939 32 H 1.012191 3.275229 4.356034 2.812585 5.329082 33 H 6.465305 8.746188 7.216699 5.178757 0.969436 34 H 4.757868 6.186519 3.925447 3.022666 3.631901 35 H 4.751704 6.338930 7.877510 6.174698 7.063146 36 H 3.712195 4.828299 7.257152 5.875516 7.337884 16 17 18 19 20 16 O 0.000000 17 O 8.158715 0.000000 18 O 6.689814 2.590192 0.000000 19 O 7.024467 8.847500 6.857444 0.000000 20 O 7.645422 2.588911 2.607659 9.367250 0.000000 21 O 3.607681 4.877692 4.013232 6.494358 5.236440 22 O 5.809001 2.476712 2.482831 8.075533 2.656415 23 P 7.020571 1.600689 1.636183 8.311272 1.471371 24 H 6.835044 4.867764 2.743632 4.363596 5.310622 25 H 3.327123 8.678708 7.323934 5.193332 9.069534 26 H 5.104849 4.247092 3.848057 9.021169 3.112001 27 H 4.444937 4.193115 2.750625 7.355822 3.220037 28 H 4.358781 4.871877 4.829715 8.560620 4.998874 29 H 2.901093 6.484369 5.464536 8.576204 5.470467 30 H 2.081280 6.470590 4.721126 6.215211 5.817330 31 H 2.652387 6.919445 6.026437 6.617243 7.257789 32 H 4.930329 4.209395 2.402252 5.081249 4.606889 33 H 3.574398 7.250930 6.884370 9.701039 6.801269 34 H 0.970501 8.537950 6.846992 6.344037 8.046509 35 H 7.968292 0.972212 2.797443 8.376141 3.426862 36 H 7.283577 3.104078 0.973036 7.088475 2.646573 21 22 23 24 25 21 O 0.000000 22 O 2.791321 0.000000 23 P 4.148708 1.610252 0.000000 24 H 4.712468 4.707634 4.335382 0.000000 25 H 4.070412 6.822738 7.991479 6.498988 0.000000 26 H 3.374743 2.074065 3.010190 6.008409 7.097416 27 H 2.688592 2.088790 2.757071 4.423189 6.116646 28 H 2.068843 2.617142 4.217062 6.358802 5.603159 29 H 3.288977 4.040391 5.213735 6.755844 5.670116 30 H 2.633168 4.262866 5.211958 5.025358 4.070818 31 H 2.094082 4.818968 6.235163 6.186648 2.521619 32 H 2.373685 2.998903 3.435260 2.345995 4.965276 33 H 3.760576 4.869877 6.358040 8.203588 5.765171 34 H 4.029276 6.295513 7.388169 6.622439 3.001198 35 H 4.504699 2.561424 2.180880 4.650644 8.147566 36 H 4.889257 3.312058 2.170103 2.837538 8.025772 26 27 28 29 30 26 H 0.000000 27 H 1.781873 0.000000 28 H 2.492562 3.063895 0.000000 29 H 2.560159 2.737384 2.840424 0.000000 30 H 3.784841 2.613255 3.758996 2.420054 0.000000 31 H 4.952288 4.422051 3.136946 3.777574 3.053428 32 H 4.175019 2.693136 4.079620 4.702034 3.209006 33 H 3.726024 4.443058 2.518636 2.282953 4.052913 34 H 5.747140 4.828762 5.110156 3.675970 2.243916 35 H 4.556005 4.375889 4.681744 6.569727 6.383122 36 H 4.408065 3.294807 5.689971 6.025931 5.241758 31 32 33 34 35 31 H 0.000000 32 H 4.023751 0.000000 33 H 3.526868 5.907755 0.000000 34 H 3.075264 4.956371 4.537703 0.000000 35 H 6.464246 3.897504 7.162362 8.324346 0.000000 36 H 6.857930 3.124067 7.624202 7.379244 3.477772 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235612 -2.637679 -0.356901 2 6 0 3.302186 1.138200 0.742853 3 6 0 -2.369868 0.965356 -0.380583 4 6 0 3.258851 -0.916748 0.161758 5 6 0 1.941479 -0.497541 0.209499 6 6 0 3.580625 -2.299928 -0.202127 7 6 0 -1.445378 1.900148 0.378855 8 6 0 -0.822600 3.015666 -0.506417 9 6 0 0.576173 2.444255 -0.774315 10 6 0 0.873383 1.790379 0.589586 11 7 0 0.890700 -1.333879 -0.061916 12 7 0 2.427575 -3.114029 -0.445839 13 7 0 4.095584 0.132589 0.498781 14 7 0 1.949547 0.824445 0.584658 15 8 0 -0.661438 4.224275 0.210874 16 8 0 1.492679 3.426381 -1.171781 17 8 0 -3.970967 -2.098807 1.315288 18 8 0 -2.125623 -2.160386 -0.501305 19 8 0 4.702534 -2.760757 -0.300405 20 8 0 -4.516626 -1.299436 -1.085904 21 8 0 -0.343240 1.138778 0.928609 22 8 0 -2.849582 -0.028836 0.545990 23 15 0 -3.490133 -1.386998 -0.035391 24 1 0 0.376458 -3.285798 -0.524840 25 1 0 3.602376 2.131411 1.051275 26 1 0 -3.225523 1.516144 -0.785720 27 1 0 -1.837156 0.482177 -1.208121 28 1 0 -1.994061 2.352782 1.213380 29 1 0 -1.385045 3.172229 -1.437207 30 1 0 0.485327 1.638780 -1.520278 31 1 0 1.133564 2.572647 1.313643 32 1 0 -0.072333 -1.071098 0.105544 33 1 0 -1.527517 4.651471 0.295832 34 1 0 2.285135 2.978823 -1.508795 35 1 0 -3.312732 -2.064574 2.029956 36 1 0 -2.324999 -2.776255 -1.227772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2964319 0.1846516 0.1220736 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.6840604466 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06678442 A.U. after 10 cycles Convg = 0.3800D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000412357 RMS 0.000042020 Step number 26 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.03D+00 RLast= 2.20D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00039 0.00306 0.00422 0.00533 0.00836 Eigenvalues --- 0.01038 0.01320 0.01409 0.01719 0.02012 Eigenvalues --- 0.02311 0.02335 0.02478 0.02601 0.02824 Eigenvalues --- 0.02867 0.03019 0.03081 0.03398 0.03822 Eigenvalues --- 0.04267 0.04395 0.05293 0.05444 0.05504 Eigenvalues --- 0.05518 0.05638 0.05688 0.05851 0.05998 Eigenvalues --- 0.06140 0.07396 0.07773 0.08096 0.08783 Eigenvalues --- 0.10178 0.11581 0.12879 0.13748 0.14153 Eigenvalues --- 0.14938 0.15194 0.15636 0.15875 0.16000 Eigenvalues --- 0.16026 0.16071 0.16266 0.16519 0.17387 Eigenvalues --- 0.18086 0.20128 0.20660 0.21428 0.22534 Eigenvalues --- 0.22743 0.22810 0.23837 0.24217 0.24944 Eigenvalues --- 0.25012 0.25176 0.25453 0.25895 0.27479 Eigenvalues --- 0.27607 0.29491 0.34056 0.34117 0.34137 Eigenvalues --- 0.34200 0.34245 0.34465 0.35814 0.38987 Eigenvalues --- 0.39520 0.39960 0.41196 0.42212 0.44300 Eigenvalues --- 0.45449 0.46015 0.48816 0.50213 0.50784 Eigenvalues --- 0.51142 0.51563 0.53340 0.54455 0.56289 Eigenvalues --- 0.56676 0.59520 0.61477 0.63139 0.65498 Eigenvalues --- 0.68981 0.77148 0.77662 0.81341 0.95595 Eigenvalues --- 0.96496 1.033951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.36484 0.40829 -1.06906 0.29132 -0.03181 DIIS coeff's: 0.08030 -0.04389 Cosine: 0.933 > 0.500 Length: 1.183 GDIIS step was calculated using 7 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00989226 RMS(Int)= 0.00003287 Iteration 2 RMS(Cart)= 0.00007235 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60883 -0.00002 0.00007 -0.00006 0.00000 2.60883 R2 2.43151 0.00001 -0.00007 0.00003 -0.00004 2.43147 R3 2.05833 -0.00006 0.00011 -0.00008 0.00003 2.05837 R4 2.46412 0.00001 0.00004 -0.00009 -0.00005 2.46407 R5 2.64096 -0.00004 0.00020 -0.00006 0.00014 2.64110 R6 2.04554 -0.00002 -0.00001 -0.00003 -0.00004 2.04551 R7 2.86919 0.00001 -0.00038 0.00000 -0.00038 2.86881 R8 2.72349 -0.00015 -0.00072 -0.00012 -0.00084 2.72265 R9 2.06979 0.00001 0.00011 0.00000 0.00012 2.06990 R10 2.07187 0.00001 -0.00006 0.00002 -0.00004 2.07183 R11 2.61403 0.00001 0.00000 0.00005 0.00005 2.61408 R12 2.77033 -0.00005 -0.00001 -0.00008 -0.00009 2.77024 R13 2.61494 -0.00003 0.00003 -0.00005 -0.00002 2.61493 R14 2.58918 -0.00002 -0.00004 -0.00000 -0.00005 2.58913 R15 2.59688 0.00003 -0.00030 0.00025 -0.00005 2.59683 R16 2.70679 0.00002 0.00016 -0.00007 0.00008 2.70687 R17 2.29950 -0.00000 -0.00002 0.00001 -0.00001 2.29948 R18 2.93726 -0.00002 0.00071 -0.00006 0.00065 2.93791 R19 2.73627 -0.00002 -0.00000 -0.00005 -0.00006 2.73621 R20 2.07213 -0.00000 0.00006 -0.00002 0.00004 2.07217 R21 2.89988 0.00001 0.00015 0.00004 0.00019 2.90008 R22 2.67329 0.00003 -0.00024 0.00011 -0.00013 2.67316 R23 2.07632 -0.00002 0.00002 -0.00005 -0.00003 2.07629 R24 2.91295 -0.00001 -0.00017 -0.00000 -0.00016 2.91278 R25 2.64733 0.00000 0.00007 -0.00007 0.00000 2.64733 R26 2.08171 0.00001 -0.00003 0.00006 0.00004 2.08174 R27 2.73272 -0.00001 -0.00022 -0.00005 -0.00027 2.73245 R28 2.68560 0.00001 0.00000 0.00003 0.00003 2.68563 R29 2.07345 0.00001 0.00000 0.00006 0.00007 2.07352 R30 1.91276 -0.00009 0.00014 -0.00006 0.00008 1.91285 R31 1.83197 -0.00000 -0.00003 -0.00002 -0.00005 1.83192 R32 1.83398 0.00001 0.00003 0.00002 0.00005 1.83403 R33 3.02486 0.00017 0.00049 -0.00013 0.00037 3.02523 R34 1.83721 -0.00005 0.00010 -0.00007 0.00003 1.83724 R35 3.09194 -0.00041 0.00025 -0.00013 0.00011 3.09205 R36 1.83877 -0.00008 0.00010 -0.00011 -0.00001 1.83876 R37 2.78049 -0.00008 0.00008 -0.00009 -0.00002 2.78047 R38 3.04294 0.00002 0.00004 -0.00024 -0.00020 3.04274 A1 2.20912 -0.00003 0.00010 0.00001 0.00012 2.20923 A2 1.97995 0.00000 0.00015 -0.00004 0.00011 1.98006 A3 2.09412 0.00002 -0.00026 0.00003 -0.00023 2.09388 A4 1.97641 -0.00000 -0.00017 0.00013 -0.00004 1.97637 A5 2.20460 -0.00000 0.00010 -0.00009 0.00001 2.20461 A6 2.10211 0.00001 0.00006 -0.00004 0.00002 2.10213 A7 1.88159 0.00002 0.00053 -0.00004 0.00049 1.88208 A8 1.92953 -0.00001 -0.00048 -0.00010 -0.00059 1.92894 A9 1.93159 -0.00001 -0.00033 -0.00011 -0.00044 1.93115 A10 1.90146 0.00000 -0.00005 0.00006 0.00001 1.90147 A11 1.92088 -0.00000 0.00041 0.00016 0.00057 1.92145 A12 1.89864 0.00001 -0.00007 0.00004 -0.00003 1.89861 A13 2.09848 0.00000 -0.00003 0.00005 0.00002 2.09850 A14 1.91521 -0.00001 -0.00007 0.00006 -0.00000 1.91521 A15 2.26948 0.00001 0.00009 -0.00011 -0.00002 2.26946 A16 2.13951 -0.00001 0.00016 -0.00010 0.00006 2.13958 A17 1.87063 -0.00000 0.00008 -0.00008 0.00000 1.87063 A18 2.27286 0.00001 -0.00023 0.00017 -0.00006 2.27280 A19 1.98427 0.00001 -0.00005 0.00002 -0.00003 1.98424 A20 2.18920 0.00001 0.00007 -0.00002 0.00005 2.18925 A21 2.10971 -0.00002 -0.00002 -0.00001 -0.00002 2.10969 A22 1.98335 0.00001 0.00007 0.00001 0.00009 1.98344 A23 1.90672 0.00000 -0.00021 -0.00001 -0.00021 1.90651 A24 1.90725 -0.00001 0.00041 -0.00014 0.00027 1.90752 A25 1.86360 -0.00001 0.00033 0.00003 0.00035 1.86395 A26 1.91527 0.00000 -0.00076 -0.00011 -0.00086 1.91441 A27 1.88491 0.00001 0.00015 0.00024 0.00039 1.88530 A28 1.76951 0.00002 0.00014 0.00003 0.00016 1.76967 A29 1.94982 -0.00001 0.00019 -0.00027 -0.00008 1.94974 A30 1.96022 0.00000 -0.00028 0.00017 -0.00010 1.96012 A31 1.87843 -0.00001 0.00039 -0.00002 0.00038 1.87881 A32 1.95172 -0.00000 -0.00031 0.00008 -0.00022 1.95149 A33 1.94563 -0.00000 -0.00008 -0.00000 -0.00009 1.94554 A34 1.75101 -0.00001 -0.00005 -0.00008 -0.00014 1.75087 A35 1.96581 0.00001 -0.00002 -0.00006 -0.00008 1.96573 A36 1.89159 -0.00001 -0.00005 -0.00006 -0.00010 1.89148 A37 2.00676 0.00000 0.00025 0.00010 0.00035 2.00711 A38 1.88063 0.00000 -0.00030 0.00007 -0.00024 1.88039 A39 1.95459 -0.00000 0.00013 0.00002 0.00015 1.95474 A40 2.00845 0.00002 0.00037 0.00026 0.00064 2.00909 A41 1.81368 -0.00001 -0.00054 -0.00017 -0.00072 1.81297 A42 1.90411 -0.00001 0.00022 -0.00024 -0.00002 1.90409 A43 1.90883 0.00002 -0.00002 0.00044 0.00042 1.90925 A44 1.87759 -0.00001 -0.00010 -0.00017 -0.00028 1.87732 A45 1.95246 -0.00001 0.00008 -0.00012 -0.00004 1.95242 A46 2.01219 0.00003 -0.00016 0.00004 -0.00012 2.01207 A47 2.11559 0.00003 -0.00050 -0.00016 -0.00066 2.11493 A48 2.13937 -0.00006 0.00082 -0.00004 0.00077 2.14014 A49 2.12181 -0.00000 -0.00001 -0.00003 -0.00004 2.12177 A50 1.83639 0.00002 0.00007 -0.00003 0.00004 1.83643 A51 1.82612 -0.00000 0.00008 -0.00008 0.00000 1.82612 A52 2.17722 0.00008 -0.00060 0.00012 -0.00048 2.17674 A53 2.26417 -0.00008 0.00021 -0.00020 0.00002 2.26419 A54 1.89562 -0.00001 0.00009 -0.00011 -0.00002 1.89560 A55 1.88538 0.00001 -0.00004 0.00009 0.00005 1.88543 A56 1.98367 -0.00003 -0.00044 -0.00022 -0.00065 1.98302 A57 1.91866 0.00005 -0.00047 0.00003 -0.00044 1.91822 A58 1.89648 0.00002 -0.00098 -0.00013 -0.00114 1.89534 A59 2.07387 -0.00014 0.00135 0.00005 0.00141 2.07528 A60 1.85522 0.00008 0.00050 0.00021 0.00071 1.85593 A61 2.00353 -0.00002 0.00004 -0.00008 -0.00004 2.00349 A62 1.76187 0.00001 -0.00076 -0.00019 -0.00095 1.76092 A63 1.98956 0.00001 -0.00079 -0.00031 -0.00111 1.98845 A64 1.74137 -0.00013 -0.00002 -0.00007 -0.00009 1.74128 A65 2.07728 0.00004 0.00103 0.00045 0.00148 2.07876 D1 -0.04698 -0.00000 0.00008 -0.00013 -0.00005 -0.04703 D2 -3.00182 0.00002 -0.00092 0.00082 -0.00009 -3.00191 D3 3.09763 0.00000 0.00009 -0.00016 -0.00006 3.09756 D4 0.14279 0.00003 -0.00091 0.00079 -0.00011 0.14267 D5 0.02822 0.00000 0.00035 -0.00018 0.00016 0.02838 D6 -3.11657 -0.00000 0.00033 -0.00015 0.00018 -3.11639 D7 -0.00217 -0.00001 0.00036 -0.00039 -0.00003 -0.00220 D8 3.12644 -0.00001 -0.00017 -0.00025 -0.00043 3.12601 D9 -0.00030 0.00000 -0.00045 0.00017 -0.00028 -0.00057 D10 -2.96813 0.00002 0.00116 0.00106 0.00222 -2.96591 D11 -3.12975 0.00000 0.00005 0.00004 0.00009 -3.12966 D12 0.18561 0.00002 0.00166 0.00093 0.00259 0.18819 D13 3.11990 0.00000 0.00164 0.00077 0.00241 3.12231 D14 1.04098 0.00001 0.00132 0.00073 0.00206 1.04303 D15 -1.01777 0.00000 0.00102 0.00053 0.00155 -1.01622 D16 -1.08655 0.00001 0.00163 0.00076 0.00238 -1.08417 D17 3.11771 0.00002 0.00130 0.00072 0.00203 3.11974 D18 1.05896 0.00001 0.00100 0.00052 0.00152 1.06048 D19 1.01830 0.00000 0.00100 0.00067 0.00167 1.01997 D20 -1.06062 0.00001 0.00068 0.00063 0.00131 -1.05930 D21 -3.11936 0.00000 0.00038 0.00043 0.00081 -3.11856 D22 -2.83273 0.00002 0.01498 0.00296 0.01794 -2.81479 D23 1.35591 0.00002 0.01528 0.00307 0.01835 1.37426 D24 -0.72442 0.00001 0.01515 0.00290 0.01804 -0.70638 D25 0.01039 -0.00002 -0.00035 -0.00036 -0.00071 0.00968 D26 3.13338 -0.00001 0.00001 -0.00050 -0.00049 3.13289 D27 -3.12710 -0.00001 -0.00050 -0.00023 -0.00073 -3.12783 D28 -0.00411 -0.00001 -0.00014 -0.00037 -0.00051 -0.00462 D29 -0.02885 0.00002 0.00070 0.00005 0.00075 -0.02810 D30 3.11335 0.00001 0.00042 0.00064 0.00106 3.11441 D31 3.10770 0.00001 0.00089 -0.00012 0.00077 3.10847 D32 -0.03328 0.00001 0.00060 0.00048 0.00108 -0.03220 D33 0.00384 0.00001 -0.00013 0.00047 0.00034 0.00418 D34 -3.13312 0.00002 -0.00030 0.00062 0.00031 -3.13281 D35 0.02567 0.00001 -0.00007 0.00040 0.00033 0.02600 D36 2.97770 0.00000 0.00078 -0.00058 0.00020 2.97790 D37 -3.09264 0.00000 -0.00052 0.00058 0.00006 -3.09259 D38 -0.14062 -0.00001 0.00033 -0.00040 -0.00007 -0.14069 D39 0.00265 0.00000 0.00034 0.00013 0.00046 0.00311 D40 2.95846 0.00001 -0.00150 -0.00077 -0.00227 2.95619 D41 3.12371 0.00001 0.00074 -0.00003 0.00070 3.12442 D42 -0.20366 0.00001 -0.00110 -0.00093 -0.00203 -0.20569 D43 0.01109 -0.00001 -0.00071 0.00021 -0.00049 0.01060 D44 -3.13108 -0.00001 -0.00043 -0.00035 -0.00079 -3.13187 D45 -1.74911 -0.00001 -0.00512 -0.00067 -0.00579 -1.75490 D46 2.53788 -0.00001 -0.00572 -0.00056 -0.00627 2.53161 D47 0.33673 0.00000 -0.00553 -0.00047 -0.00601 0.33072 D48 0.35428 -0.00001 -0.00511 -0.00065 -0.00576 0.34852 D49 -1.64192 -0.00001 -0.00570 -0.00054 -0.00624 -1.64816 D50 2.44012 0.00000 -0.00552 -0.00045 -0.00598 2.43414 D51 2.39297 -0.00000 -0.00513 -0.00041 -0.00555 2.38742 D52 0.39677 0.00000 -0.00573 -0.00030 -0.00603 0.39074 D53 -1.80438 0.00001 -0.00555 -0.00021 -0.00577 -1.81015 D54 2.27449 0.00001 0.00688 0.00103 0.00790 2.28239 D55 0.12273 0.00001 0.00671 0.00100 0.00770 0.13044 D56 -1.93599 0.00000 0.00734 0.00099 0.00833 -1.92766 D57 -0.65217 0.00001 0.00183 0.00011 0.00194 -0.65023 D58 -2.79460 0.00000 0.00158 0.00007 0.00165 -2.79295 D59 1.31612 0.00001 0.00146 0.00012 0.00159 1.31771 D60 1.39664 -0.00000 0.00226 -0.00019 0.00207 1.39871 D61 -0.74579 -0.00001 0.00201 -0.00023 0.00178 -0.74401 D62 -2.91825 -0.00000 0.00189 -0.00017 0.00172 -2.91654 D63 -2.74406 -0.00001 0.00222 -0.00015 0.00207 -2.74198 D64 1.39670 -0.00001 0.00197 -0.00019 0.00178 1.39848 D65 -0.77576 -0.00001 0.00185 -0.00013 0.00172 -0.77404 D66 -1.33031 -0.00001 -0.00229 -0.00282 -0.00512 -1.33543 D67 3.02503 -0.00002 -0.00276 -0.00271 -0.00547 3.01956 D68 0.87881 -0.00002 -0.00258 -0.00281 -0.00539 0.87342 D69 2.84318 0.00001 0.00211 0.00103 0.00314 2.84632 D70 0.75667 -0.00002 0.00230 0.00047 0.00276 0.75943 D71 -1.32836 -0.00000 0.00239 0.00081 0.00320 -1.32516 D72 -1.32658 0.00001 0.00217 0.00096 0.00313 -1.32345 D73 2.87009 -0.00001 0.00236 0.00039 0.00275 2.87284 D74 0.78506 0.00001 0.00245 0.00073 0.00319 0.78825 D75 0.86647 0.00001 0.00228 0.00111 0.00340 0.86987 D76 -1.22004 -0.00001 0.00247 0.00055 0.00301 -1.21703 D77 2.97811 0.00001 0.00257 0.00089 0.00345 2.98157 D78 -2.92701 -0.00001 -0.00237 -0.00087 -0.00325 -2.93026 D79 1.36462 -0.00001 -0.00246 -0.00079 -0.00325 1.36137 D80 -0.78959 -0.00001 -0.00235 -0.00098 -0.00333 -0.79292 D81 1.50355 0.00001 0.00134 0.00160 0.00294 1.50649 D82 -1.41878 0.00001 0.00342 0.00269 0.00611 -1.41267 D83 -2.74660 0.00002 0.00088 0.00185 0.00272 -2.74388 D84 0.61425 0.00003 0.00296 0.00294 0.00589 0.62014 D85 -0.62249 0.00001 0.00089 0.00186 0.00275 -0.61973 D86 2.73837 0.00002 0.00297 0.00295 0.00593 2.74429 D87 -0.55271 -0.00000 -0.00559 -0.00093 -0.00651 -0.55923 D88 -2.70579 -0.00002 -0.00570 -0.00137 -0.00707 -2.71286 D89 1.49906 -0.00002 -0.00561 -0.00137 -0.00698 1.49209 D90 1.03180 -0.00005 0.00648 0.00178 0.00827 1.04007 D91 -3.03495 0.00001 0.00587 0.00149 0.00736 -3.02759 D92 -0.77794 0.00006 0.00663 0.00186 0.00850 -0.76944 D93 1.78445 0.00004 0.00174 0.00098 0.00272 1.78717 D94 -0.44032 -0.00001 0.00186 0.00114 0.00300 -0.43732 D95 -2.67410 0.00002 0.00104 0.00082 0.00186 -2.67224 D96 -3.06573 0.00000 -0.01206 -0.00304 -0.01511 -3.08083 D97 1.31742 -0.00005 -0.01239 -0.00320 -0.01560 1.30182 D98 -0.85673 0.00001 -0.01197 -0.00301 -0.01498 -0.87171 Item Value Threshold Converged? Maximum Force 0.000412 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.040851 0.010000 NO RMS Displacement 0.009921 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442618 0.000000 3 C 5.112882 5.791504 0.000000 4 C 2.706230 2.135972 5.972042 0.000000 5 C 2.323521 2.193584 4.602307 1.383314 0.000000 6 C 2.374254 3.576431 6.804592 1.465947 2.470796 7 C 5.329369 4.821712 1.518110 5.491117 4.157376 8 C 6.018737 4.701104 2.571897 5.707251 4.527714 9 C 5.137107 3.383630 3.323813 4.399529 3.386927 10 C 4.542448 2.519132 3.486624 3.633159 2.553262 11 N 1.380535 3.546011 4.016197 2.415031 1.370108 12 N 1.286678 4.501026 6.313654 2.426543 2.740725 13 N 4.072512 1.303931 6.587542 1.383760 2.262956 14 N 3.658082 1.397609 4.435032 2.219205 1.374183 15 O 7.144105 5.050229 3.725069 6.465241 5.392891 16 O 6.115809 3.489979 4.651323 4.869520 4.179194 17 O 5.499785 7.966552 3.850671 7.408425 6.216763 18 O 3.400090 6.455347 3.128566 5.557579 4.438162 19 O 3.469548 4.272107 8.009415 2.387071 3.606347 20 O 5.955444 8.395418 3.207867 7.889702 6.639416 21 O 4.293742 3.649823 2.418573 4.219226 2.902841 22 O 4.956596 6.272140 1.440764 6.201420 4.841878 23 P 4.908544 7.283956 2.628873 6.770402 5.509935 24 H 1.089241 5.453344 5.079221 3.793630 3.280671 25 H 5.507069 1.082436 6.255158 3.193809 3.221595 26 H 6.126789 6.719902 1.095346 7.001652 5.644557 27 H 4.473652 5.548090 1.096364 5.474463 4.165978 28 H 6.158224 5.447888 2.146407 6.276971 4.964549 29 H 6.462297 5.556221 2.636713 6.390656 5.218985 30 H 4.488096 3.652363 3.153671 4.129471 3.108511 31 H 5.473806 2.660456 4.208439 4.244768 3.361720 32 H 2.092205 4.084120 3.120751 3.335591 2.096922 33 H 7.827677 5.988740 3.838949 7.345499 6.212409 34 H 5.816950 3.080887 5.201186 4.341362 3.885298 35 H 5.180371 7.440580 3.977888 6.919509 5.768296 36 H 3.658777 7.113370 3.828219 6.033811 5.028049 6 7 8 9 10 6 C 0.000000 7 C 6.580889 0.000000 8 C 6.909630 1.554674 0.000000 9 C 5.642185 2.390591 1.534654 0.000000 10 C 4.968274 2.329941 2.361849 1.541378 0.000000 11 N 2.861663 4.020672 4.696457 3.853475 3.191484 12 N 1.432414 6.396125 6.938818 5.863962 5.247758 13 N 2.583267 5.818593 5.788912 4.399098 3.624340 14 N 3.611209 3.568207 3.698741 2.521579 1.445952 15 O 7.793081 2.458695 1.414576 2.381691 2.903846 16 O 6.165125 3.656107 2.443772 1.400906 2.482631 17 O 7.702463 4.817172 6.273017 6.751831 6.241443 18 O 5.715061 4.192895 5.319021 5.325300 5.055656 19 O 1.216834 7.749799 7.996617 6.657324 6.013627 20 O 8.213226 4.678443 5.720561 6.336742 6.437040 21 O 5.340752 1.447942 2.411339 2.333715 1.421175 22 O 6.881688 2.391709 3.806099 4.430579 4.146812 23 P 7.137856 3.890710 5.167803 5.632879 5.426853 24 H 3.367839 5.579261 6.415285 5.734083 5.220913 25 H 4.605162 5.095067 4.773752 3.551416 2.788362 26 H 7.839309 2.161070 2.844741 3.915914 4.332905 27 H 6.189455 2.163428 2.818327 3.146359 3.510221 28 H 7.401663 1.096545 2.183589 3.248703 2.983646 29 H 7.491349 2.218311 1.098725 2.194403 3.333765 30 H 5.178448 2.722075 2.152794 1.101611 2.150364 31 H 5.659393 2.819882 2.706453 2.164821 1.097258 32 H 3.866468 3.292642 4.201126 3.677585 3.053323 33 H 8.642942 2.756287 1.953462 3.231479 3.749471 34 H 5.580501 4.318042 3.265968 1.935453 2.793226 35 H 7.249760 4.669255 6.187184 6.566347 5.849345 36 H 6.005643 5.005835 6.008484 5.968109 5.840005 11 12 13 14 15 11 N 0.000000 12 N 2.382974 0.000000 13 N 3.568790 3.770269 0.000000 14 N 2.489413 4.098962 2.256451 0.000000 15 O 5.779688 7.990164 6.279775 4.303811 0.000000 16 O 4.918004 6.638556 4.515962 3.171529 2.680794 17 O 5.109506 6.716864 8.397122 6.629764 7.218860 18 O 3.148492 4.656721 6.693450 5.147769 6.570834 19 O 4.077214 2.306833 3.062403 4.606066 8.821330 20 O 5.507075 7.212022 8.878209 7.010768 6.870469 21 O 2.938977 5.261603 4.572154 2.339900 3.187827 22 O 4.030180 6.217819 6.959281 4.882955 4.793098 23 P 4.385577 6.187935 7.753920 5.900091 6.287049 24 H 2.071016 2.059672 5.154095 4.538666 7.620177 25 H 4.538782 5.579939 2.131585 2.158244 4.821461 26 H 5.071981 7.331616 7.568857 5.403337 3.855148 27 H 3.483129 5.645512 6.197809 4.213726 4.170739 28 H 4.860206 7.232085 6.517349 4.272991 2.504732 29 H 5.230099 7.417057 6.559941 4.552241 2.084715 30 H 3.329032 5.240872 4.405333 2.691945 3.316189 31 H 4.150068 6.092501 3.922063 2.062095 2.676920 32 H 1.012235 3.275033 4.356541 2.813195 5.333600 33 H 6.470515 8.750010 7.216354 5.181038 0.969410 34 H 4.747795 6.174859 3.921590 3.020138 3.631372 35 H 4.753500 6.348604 7.862028 6.155972 7.048858 36 H 3.694131 4.823585 7.241952 5.854103 7.319985 16 17 18 19 20 16 O 0.000000 17 O 8.151681 0.000000 18 O 6.669641 2.591087 0.000000 19 O 7.018352 8.844590 6.858823 0.000000 20 O 7.655237 2.589038 2.606770 9.374866 0.000000 21 O 3.607648 4.863634 3.987610 6.496311 5.234522 22 O 5.812432 2.475814 2.482708 8.096761 2.657468 23 P 7.018380 1.600883 1.636243 8.318404 1.471362 24 H 6.826470 4.879703 2.753194 4.363478 5.314523 25 H 3.331879 8.660771 7.304719 5.193262 9.072626 26 H 5.106639 4.257026 3.847236 9.036251 3.132759 27 H 4.451166 4.187920 2.736549 7.373558 3.221522 28 H 4.355964 4.871904 4.816910 8.563394 5.010959 29 H 2.901728 6.484229 5.447095 8.576291 5.483520 30 H 2.081401 6.464859 4.702007 6.215158 5.825863 31 H 2.653794 6.903032 6.002087 6.616991 7.257861 32 H 4.924818 4.207947 2.383825 5.081322 4.606622 33 H 3.572634 7.253545 6.869469 9.702421 6.814555 34 H 0.970527 8.529689 6.827391 6.335147 8.056254 35 H 7.952361 0.972228 2.801558 8.376213 3.426432 36 H 7.262090 3.105886 0.973029 7.084059 2.644308 21 22 23 24 25 21 O 0.000000 22 O 2.792411 0.000000 23 P 4.138680 1.610146 0.000000 24 H 4.716385 4.736650 4.348714 0.000000 25 H 4.069080 6.826006 7.984811 6.499003 0.000000 26 H 3.374254 2.073732 3.019731 6.025929 7.099294 27 H 2.687190 2.088791 2.752509 4.433310 6.126929 28 H 2.069120 2.616768 4.218142 6.372025 5.593112 29 H 3.287741 4.039417 5.213657 6.753072 5.671955 30 H 2.630627 4.269409 5.210662 5.016881 4.077429 31 H 2.094099 4.816957 6.225306 6.188479 2.519060 32 H 2.378219 3.021548 3.436445 2.345538 4.965978 33 H 3.767137 4.868684 6.359258 8.210069 5.763348 34 H 4.027789 6.300724 7.386274 6.610238 3.007029 35 H 4.483566 2.556499 2.180642 4.673675 8.121915 36 H 4.863334 3.311391 2.169846 2.831121 8.005389 26 27 28 29 30 26 H 0.000000 27 H 1.781887 0.000000 28 H 2.492719 3.063660 0.000000 29 H 2.558744 2.735272 2.842124 0.000000 30 H 3.790784 2.621955 3.759127 2.419320 0.000000 31 H 4.948044 4.423427 3.127170 3.775899 3.053472 32 H 4.187060 2.698903 4.091284 4.699667 3.200612 33 H 3.719282 4.440769 2.521988 2.281077 4.052279 34 H 5.751426 4.837706 5.107022 3.677544 2.245109 35 H 4.556412 4.367206 4.669732 6.559690 6.371095 36 H 4.408766 3.279962 5.678550 6.008470 5.220568 31 32 33 34 35 31 H 0.000000 32 H 4.026553 0.000000 33 H 3.528263 5.915390 0.000000 34 H 3.075460 4.947860 4.536036 0.000000 35 H 6.438785 3.899284 7.153271 8.308049 0.000000 36 H 6.833078 3.098155 7.609598 7.357846 3.483827 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249822 -2.634554 -0.373016 2 6 0 3.293963 1.144807 0.756041 3 6 0 -2.381851 0.964395 -0.381546 4 6 0 3.262659 -0.907789 0.165918 5 6 0 1.943259 -0.494255 0.207513 6 6 0 3.592400 -2.288058 -0.201683 7 6 0 -1.453534 1.896828 0.375721 8 6 0 -0.830410 3.011579 -0.510879 9 6 0 0.569594 2.441385 -0.775511 10 6 0 0.864060 1.788033 0.589138 11 7 0 0.897627 -1.333539 -0.074361 12 7 0 2.444220 -3.105696 -0.456558 13 7 0 4.092967 0.143624 0.512198 14 7 0 1.943528 0.825990 0.588735 15 8 0 -0.672424 4.221830 0.204213 16 8 0 1.485936 3.424328 -1.171335 17 8 0 -3.955622 -2.109192 1.322558 18 8 0 -2.113267 -2.150410 -0.498914 19 8 0 4.716743 -2.744115 -0.294143 20 8 0 -4.516769 -1.325611 -1.080405 21 8 0 -0.352032 1.132595 0.922694 22 8 0 -2.864137 -0.027104 0.545885 23 15 0 -3.487311 -1.394918 -0.031445 24 1 0 0.394515 -3.285561 -0.549331 25 1 0 3.588147 2.137818 1.070767 26 1 0 -3.235917 1.518156 -0.786148 27 1 0 -1.851458 0.479293 -1.209419 28 1 0 -1.999124 2.351210 1.211353 29 1 0 -1.391431 3.165471 -1.442957 30 1 0 0.481040 1.635498 -1.521334 31 1 0 1.118608 2.570976 1.314522 32 1 0 -0.067771 -1.076110 0.087984 33 1 0 -1.538510 4.650227 0.282494 34 1 0 2.280805 2.977530 -1.503716 35 1 0 -3.298982 -2.057192 2.037642 36 1 0 -2.305862 -2.769002 -1.224886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968093 0.1844249 0.1220801 375 basis functions, 720 primitive gaussians, 375 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.6848662692 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1551.06678667 A.U. after 10 cycles Convg = 0.9089D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000250540 RMS 0.000028451 Step number 27 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 5.46D-02 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00067 0.00225 0.00429 0.00541 0.00781 Eigenvalues --- 0.01016 0.01315 0.01421 0.01731 0.01947 Eigenvalues --- 0.02295 0.02335 0.02481 0.02601 0.02826 Eigenvalues --- 0.02877 0.03007 0.03075 0.03434 0.03822 Eigenvalues --- 0.04275 0.04389 0.05294 0.05420 0.05498 Eigenvalues --- 0.05528 0.05648 0.05692 0.05869 0.05994 Eigenvalues --- 0.06136 0.07394 0.07716 0.08026 0.08787 Eigenvalues --- 0.10089 0.11578 0.12853 0.13681 0.13999 Eigenvalues --- 0.14954 0.15212 0.15353 0.15775 0.15993 Eigenvalues --- 0.16026 0.16055 0.16246 0.16501 0.17404 Eigenvalues --- 0.18030 0.20070 0.20646 0.21392 0.22311 Eigenvalues --- 0.22813 0.22997 0.23864 0.24147 0.24895 Eigenvalues --- 0.24967 0.25180 0.25416 0.25647 0.27411 Eigenvalues --- 0.27601 0.29570 0.34055 0.34114 0.34134 Eigenvalues --- 0.34200 0.34230 0.34492 0.35824 0.38587 Eigenvalues --- 0.39189 0.40048 0.40804 0.42588 0.44300 Eigenvalues --- 0.44635 0.45994 0.46864 0.50111 0.50663 Eigenvalues --- 0.51136 0.51562 0.52071 0.54355 0.56109 Eigenvalues --- 0.56710 0.59620 0.61223 0.62592 0.65520 Eigenvalues --- 0.69109 0.73678 0.77283 0.81204 0.95505 Eigenvalues --- 0.96425 1.023741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.418 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.23455 -0.06395 -0.35118 -0.08833 0.87853 DIIS coeff's: -0.54944 -0.29163 0.23144 Cosine: 0.571 > 0.500 Length: 2.116 GDIIS step was calculated using 8 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00184342 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60883 -0.00003 -0.00004 0.00003 -0.00001 2.60882 R2 2.43147 -0.00001 0.00003 -0.00003 0.00001 2.43147 R3 2.05837 -0.00004 -0.00012 0.00001 -0.00012 2.05825 R4 2.46407 -0.00001 0.00002 0.00001 0.00002 2.46410 R5 2.64110 -0.00005 -0.00008 -0.00004 -0.00012 2.64097 R6 2.04551 -0.00001 -0.00006 0.00002 -0.00004 2.04547 R7 2.86881 0.00008 0.00014 0.00018 0.00032 2.86913 R8 2.72265 0.00000 -0.00029 0.00010 -0.00019 2.72246 R9 2.06990 -0.00001 0.00001 -0.00001 0.00000 2.06991 R10 2.07183 0.00000 0.00006 -0.00002 0.00004 2.07187 R11 2.61408 -0.00001 0.00005 -0.00008 -0.00004 2.61405 R12 2.77024 -0.00004 -0.00013 0.00001 -0.00012 2.77012 R13 2.61493 -0.00001 -0.00007 0.00004 -0.00003 2.61490 R14 2.58913 -0.00001 -0.00003 0.00001 -0.00002 2.58911 R15 2.59683 0.00009 -0.00001 0.00012 0.00011 2.59694 R16 2.70687 0.00000 -0.00002 0.00002 0.00001 2.70688 R17 2.29948 -0.00001 0.00003 -0.00002 0.00001 2.29949 R18 2.93791 -0.00002 -0.00017 0.00002 -0.00015 2.93776 R19 2.73621 -0.00002 -0.00010 -0.00001 -0.00011 2.73611 R20 2.07217 0.00000 -0.00001 -0.00001 -0.00002 2.07215 R21 2.90008 0.00000 0.00001 0.00001 0.00003 2.90010 R22 2.67316 0.00008 0.00009 0.00012 0.00021 2.67337 R23 2.07629 -0.00002 -0.00003 -0.00004 -0.00007 2.07622 R24 2.91278 -0.00001 -0.00003 0.00001 -0.00002 2.91276 R25 2.64733 -0.00004 0.00003 -0.00009 -0.00006 2.64727 R26 2.08174 0.00002 0.00001 0.00003 0.00004 2.08179 R27 2.73245 -0.00004 0.00004 -0.00014 -0.00010 2.73236 R28 2.68563 0.00000 -0.00003 0.00006 0.00003 2.68566 R29 2.07352 0.00001 0.00002 0.00001 0.00003 2.07354 R30 1.91285 -0.00004 -0.00006 0.00001 -0.00005 1.91280 R31 1.83192 0.00000 -0.00001 -0.00000 -0.00001 1.83191 R32 1.83403 -0.00000 0.00001 -0.00001 0.00000 1.83403 R33 3.02523 -0.00001 0.00011 0.00001 0.00011 3.02535 R34 1.83724 -0.00005 -0.00008 0.00001 -0.00008 1.83717 R35 3.09205 -0.00025 -0.00064 -0.00010 -0.00074 3.09131 R36 1.83876 -0.00008 -0.00012 -0.00002 -0.00014 1.83862 R37 2.78047 -0.00009 -0.00005 -0.00002 -0.00008 2.78040 R38 3.04274 0.00000 0.00009 0.00002 0.00011 3.04285 A1 2.20923 0.00000 -0.00011 0.00005 -0.00007 2.20917 A2 1.98006 -0.00000 0.00000 0.00001 0.00002 1.98008 A3 2.09388 0.00000 0.00011 -0.00006 0.00005 2.09393 A4 1.97637 0.00001 -0.00002 -0.00001 -0.00002 1.97635 A5 2.20461 -0.00001 -0.00009 0.00006 -0.00003 2.20458 A6 2.10213 -0.00001 0.00010 -0.00005 0.00005 2.10218 A7 1.88208 0.00003 0.00000 0.00019 0.00020 1.88227 A8 1.92894 0.00000 -0.00027 0.00013 -0.00014 1.92881 A9 1.93115 -0.00000 0.00006 0.00004 0.00010 1.93125 A10 1.90147 -0.00001 0.00028 -0.00019 0.00009 1.90156 A11 1.92145 -0.00003 0.00002 -0.00019 -0.00018 1.92128 A12 1.89861 0.00000 -0.00008 0.00001 -0.00007 1.89854 A13 2.09850 0.00001 -0.00009 0.00006 -0.00003 2.09847 A14 1.91521 -0.00000 -0.00001 -0.00004 -0.00005 1.91516 A15 2.26946 -0.00001 0.00010 -0.00003 0.00008 2.26954 A16 2.13958 -0.00002 0.00006 -0.00001 0.00005 2.13963 A17 1.87063 -0.00001 -0.00003 0.00003 0.00001 1.87064 A18 2.27280 0.00003 -0.00003 -0.00003 -0.00006 2.27274 A19 1.98424 0.00000 0.00007 -0.00003 0.00004 1.98428 A20 2.18925 0.00001 -0.00000 0.00003 0.00003 2.18928 A21 2.10969 -0.00001 -0.00007 0.00000 -0.00007 2.10963 A22 1.98344 0.00002 -0.00014 0.00010 -0.00004 1.98339 A23 1.90651 0.00001 0.00012 0.00004 0.00015 1.90666 A24 1.90752 -0.00001 -0.00005 -0.00001 -0.00006 1.90746 A25 1.86395 -0.00002 -0.00004 -0.00014 -0.00016 1.86379 A26 1.91441 0.00001 0.00017 -0.00002 0.00015 1.91456 A27 1.88530 0.00000 -0.00005 0.00002 -0.00004 1.88526 A28 1.76967 0.00002 -0.00006 0.00014 0.00009 1.76976 A29 1.94974 -0.00000 -0.00012 0.00003 -0.00009 1.94965 A30 1.96012 -0.00000 0.00011 0.00000 0.00011 1.96022 A31 1.87881 -0.00001 0.00001 -0.00002 -0.00001 1.87880 A32 1.95149 -0.00000 0.00004 -0.00001 0.00003 1.95152 A33 1.94554 -0.00000 0.00000 -0.00012 -0.00011 1.94543 A34 1.75087 -0.00001 0.00003 -0.00011 -0.00007 1.75080 A35 1.96573 0.00001 0.00003 -0.00005 -0.00003 1.96570 A36 1.89148 -0.00001 -0.00008 0.00005 -0.00004 1.89144 A37 2.00711 0.00000 -0.00002 0.00005 0.00003 2.00714 A38 1.88039 0.00001 0.00014 -0.00002 0.00012 1.88051 A39 1.95474 0.00000 -0.00008 0.00007 -0.00001 1.95473 A40 2.00909 0.00002 0.00004 0.00009 0.00012 2.00921 A41 1.81297 -0.00001 0.00010 -0.00000 0.00011 1.81308 A42 1.90409 -0.00002 -0.00009 -0.00009 -0.00019 1.90390 A43 1.90925 0.00000 -0.00010 -0.00010 -0.00020 1.90905 A44 1.87732 -0.00000 0.00010 -0.00007 0.00004 1.87736 A45 1.95242 0.00001 -0.00006 0.00018 0.00012 1.95254 A46 2.01207 0.00001 0.00004 -0.00004 -0.00000 2.01207 A47 2.11493 0.00002 0.00025 -0.00002 0.00023 2.11516 A48 2.14014 -0.00003 -0.00052 -0.00007 -0.00058 2.13956 A49 2.12177 -0.00001 0.00005 -0.00003 0.00002 2.12179 A50 1.83643 0.00002 0.00002 0.00004 0.00006 1.83649 A51 1.82612 -0.00001 0.00003 -0.00003 0.00000 1.82613 A52 2.17674 0.00008 0.00038 0.00016 0.00055 2.17729 A53 2.26419 -0.00007 -0.00052 -0.00013 -0.00065 2.26354 A54 1.89560 0.00000 -0.00008 0.00010 0.00002 1.89562 A55 1.88543 -0.00000 -0.00000 -0.00001 -0.00002 1.88541 A56 1.98302 -0.00003 -0.00012 -0.00001 -0.00013 1.98289 A57 1.91822 0.00002 0.00054 -0.00016 0.00038 1.91860 A58 1.89534 0.00003 0.00018 0.00007 0.00029 1.89562 A59 2.07528 -0.00012 -0.00030 -0.00012 -0.00042 2.07486 A60 1.85593 0.00002 0.00007 -0.00001 0.00006 1.85598 A61 2.00349 -0.00001 -0.00017 0.00005 -0.00011 2.00338 A62 1.76092 -0.00000 0.00010 -0.00005 0.00005 1.76097 A63 1.98845 -0.00001 0.00023 -0.00005 0.00018 1.98863 A64 1.74128 -0.00001 0.00003 -0.00002 0.00001 1.74129 A65 2.07876 0.00002 -0.00023 0.00006 -0.00016 2.07859 D1 -0.04703 0.00000 0.00003 -0.00019 -0.00016 -0.04718 D2 -3.00191 0.00002 0.00137 0.00057 0.00194 -2.99997 D3 3.09756 0.00001 0.00023 0.00003 0.00026 3.09782 D4 0.14267 0.00002 0.00157 0.00079 0.00235 0.14503 D5 0.02838 0.00001 0.00010 0.00042 0.00052 0.02889 D6 -3.11639 0.00000 -0.00011 0.00019 0.00008 -3.11631 D7 -0.00220 0.00000 0.00011 -0.00002 0.00010 -0.00210 D8 3.12601 0.00001 -0.00020 0.00012 -0.00008 3.12593 D9 -0.00057 0.00000 0.00003 -0.00006 -0.00003 -0.00060 D10 -2.96591 0.00001 0.00064 -0.00004 0.00061 -2.96530 D11 -3.12966 -0.00000 0.00033 -0.00018 0.00014 -3.12951 D12 0.18819 -0.00000 0.00094 -0.00016 0.00078 0.18897 D13 3.12231 -0.00002 -0.00149 0.00000 -0.00148 3.12082 D14 1.04303 -0.00001 -0.00143 0.00008 -0.00135 1.04168 D15 -1.01622 -0.00001 -0.00141 0.00005 -0.00136 -1.01758 D16 -1.08417 -0.00001 -0.00131 -0.00003 -0.00134 -1.08551 D17 3.11974 0.00000 -0.00125 0.00005 -0.00121 3.11853 D18 1.06048 0.00000 -0.00123 0.00001 -0.00121 1.05927 D19 1.01997 -0.00001 -0.00155 0.00009 -0.00145 1.01852 D20 -1.05930 0.00000 -0.00149 0.00018 -0.00132 -1.06062 D21 -3.11856 0.00000 -0.00146 0.00014 -0.00133 -3.11988 D22 -2.81479 0.00000 -0.00401 0.00020 -0.00381 -2.81860 D23 1.37426 -0.00002 -0.00384 0.00003 -0.00381 1.37045 D24 -0.70638 0.00001 -0.00393 0.00025 -0.00367 -0.71005 D25 0.00968 -0.00001 -0.00074 -0.00007 -0.00081 0.00887 D26 3.13289 -0.00001 -0.00028 -0.00035 -0.00063 3.13226 D27 -3.12783 0.00001 -0.00022 0.00016 -0.00007 -3.12789 D28 -0.00462 0.00001 0.00024 -0.00012 0.00012 -0.00450 D29 -0.02810 0.00002 0.00080 0.00026 0.00106 -0.02704 D30 3.11441 0.00000 0.00092 -0.00006 0.00086 3.11527 D31 3.10847 -0.00000 0.00016 -0.00002 0.00014 3.10861 D32 -0.03220 -0.00002 0.00029 -0.00034 -0.00006 -0.03226 D33 0.00418 -0.00001 -0.00022 0.00009 -0.00013 0.00405 D34 -3.13281 0.00001 0.00037 0.00034 0.00071 -3.13210 D35 0.02600 -0.00000 0.00030 0.00001 0.00031 0.02631 D36 2.97790 -0.00001 -0.00095 -0.00076 -0.00172 2.97618 D37 -3.09259 0.00000 -0.00028 0.00036 0.00008 -3.09251 D38 -0.14069 -0.00001 -0.00153 -0.00041 -0.00195 -0.14264 D39 0.00311 -0.00001 -0.00016 0.00011 -0.00005 0.00306 D40 2.95619 0.00001 -0.00068 0.00013 -0.00056 2.95563 D41 3.12442 -0.00001 0.00035 -0.00020 0.00015 3.12457 D42 -0.20569 0.00001 -0.00017 -0.00018 -0.00035 -0.20605 D43 0.01060 -0.00002 -0.00050 -0.00043 -0.00092 0.00968 D44 -3.13187 -0.00000 -0.00061 -0.00012 -0.00073 -3.13260 D45 -1.75490 -0.00000 0.00088 0.00001 0.00089 -1.75400 D46 2.53161 -0.00000 0.00095 -0.00006 0.00089 2.53250 D47 0.33072 0.00000 0.00095 0.00008 0.00103 0.33175 D48 0.34852 0.00001 0.00092 0.00002 0.00094 0.34946 D49 -1.64816 0.00000 0.00098 -0.00004 0.00094 -1.64722 D50 2.43414 0.00001 0.00098 0.00010 0.00108 2.43522 D51 2.38742 0.00000 0.00092 -0.00004 0.00089 2.38831 D52 0.39074 -0.00000 0.00099 -0.00010 0.00089 0.39163 D53 -1.81015 0.00001 0.00099 0.00003 0.00102 -1.80912 D54 2.28239 0.00000 -0.00141 0.00009 -0.00132 2.28107 D55 0.13044 -0.00001 -0.00128 0.00002 -0.00125 0.12918 D56 -1.92766 -0.00001 -0.00143 0.00011 -0.00132 -1.92899 D57 -0.65023 -0.00000 -0.00027 -0.00004 -0.00032 -0.65055 D58 -2.79295 -0.00000 -0.00028 -0.00001 -0.00030 -2.79325 D59 1.31771 -0.00000 -0.00013 -0.00010 -0.00024 1.31747 D60 1.39871 -0.00000 -0.00043 0.00004 -0.00039 1.39832 D61 -0.74401 -0.00000 -0.00044 0.00007 -0.00036 -0.74437 D62 -2.91654 0.00000 -0.00029 -0.00002 -0.00030 -2.91684 D63 -2.74198 -0.00001 -0.00039 -0.00012 -0.00051 -2.74249 D64 1.39848 -0.00001 -0.00040 -0.00009 -0.00049 1.39799 D65 -0.77404 -0.00001 -0.00025 -0.00018 -0.00043 -0.77447 D66 -1.33543 -0.00000 -0.00142 -0.00127 -0.00268 -1.33811 D67 3.01956 -0.00002 -0.00129 -0.00144 -0.00274 3.01683 D68 0.87342 -0.00001 -0.00136 -0.00134 -0.00270 0.87072 D69 2.84632 -0.00001 -0.00054 -0.00007 -0.00061 2.84571 D70 0.75943 -0.00002 -0.00051 -0.00000 -0.00051 0.75892 D71 -1.32516 -0.00001 -0.00045 -0.00017 -0.00062 -1.32578 D72 -1.32345 -0.00001 -0.00050 -0.00018 -0.00067 -1.32413 D73 2.87284 -0.00001 -0.00047 -0.00010 -0.00057 2.87227 D74 0.78825 -0.00001 -0.00041 -0.00027 -0.00068 0.78757 D75 0.86987 0.00000 -0.00051 -0.00007 -0.00058 0.86929 D76 -1.21703 -0.00001 -0.00048 0.00000 -0.00047 -1.21750 D77 2.98157 -0.00000 -0.00042 -0.00016 -0.00058 2.98098 D78 -2.93026 -0.00001 -0.00030 -0.00067 -0.00097 -2.93123 D79 1.36137 -0.00000 -0.00035 -0.00053 -0.00088 1.36048 D80 -0.79292 -0.00001 -0.00046 -0.00059 -0.00105 -0.79397 D81 1.50649 0.00000 -0.00021 0.00062 0.00041 1.50690 D82 -1.41267 -0.00001 0.00047 0.00062 0.00109 -1.41157 D83 -2.74388 0.00000 -0.00012 0.00060 0.00049 -2.74339 D84 0.62014 -0.00000 0.00056 0.00061 0.00117 0.62132 D85 -0.61973 0.00001 -0.00019 0.00073 0.00054 -0.61919 D86 2.74429 0.00000 0.00049 0.00073 0.00122 2.74552 D87 -0.55923 0.00001 0.00111 -0.00006 0.00104 -0.55819 D88 -2.71286 -0.00002 0.00105 -0.00011 0.00094 -2.71192 D89 1.49209 -0.00002 0.00102 -0.00008 0.00094 1.49303 D90 1.04007 0.00000 -0.00174 0.00044 -0.00130 1.03877 D91 -3.02759 -0.00001 -0.00151 0.00040 -0.00111 -3.02870 D92 -0.76944 0.00001 -0.00183 0.00048 -0.00135 -0.77079 D93 1.78717 0.00001 -0.00035 0.00051 0.00017 1.78734 D94 -0.43732 0.00002 -0.00034 0.00049 0.00014 -0.43718 D95 -2.67224 0.00001 -0.00021 0.00045 0.00024 -2.67200 D96 -3.08083 -0.00001 0.00305 -0.00083 0.00223 -3.07861 D97 1.30182 -0.00003 0.00295 -0.00080 0.00216 1.30398 D98 -0.87171 -0.00001 0.00277 -0.00075 0.00202 -0.86970 Item Value Threshold Converged? Maximum Force 0.000251 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.008388 0.010000 YES RMS Displacement 0.001842 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.3805 -DE/DX = 0.0 ! ! R2 R(1,12) 1.2867 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,13) 1.3039 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3976 -DE/DX = -0.0001 ! ! R6 R(2,25) 1.0824 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5181 -DE/DX = 0.0001 ! ! R8 R(3,22) 1.4408 -DE/DX = 0.0 ! ! R9 R(3,26) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,27) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3833 -DE/DX = 0.0 ! ! R12 R(4,6) 1.4659 -DE/DX = 0.0 ! ! R13 R(4,13) 1.3838 -DE/DX = 0.0 ! ! R14 R(5,11) 1.3701 -DE/DX = 0.0 ! ! R15 R(5,14) 1.3742 -DE/DX = 0.0001 ! ! R16 R(6,12) 1.4324 -DE/DX = 0.0 ! ! R17 R(6,19) 1.2168 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5547 -DE/DX = 0.0 ! ! R19 R(7,21) 1.4479 -DE/DX = 0.0 ! ! R20 R(7,28) 1.0965 -DE/DX = 0.0 ! ! R21 R(8,9) 1.5347 -DE/DX = 0.0 ! ! R22 R(8,15) 1.4146 -DE/DX = 0.0001 ! ! R23 R(8,29) 1.0987 -DE/DX = 0.0 ! ! R24 R(9,10) 1.5414 -DE/DX = 0.0 ! ! R25 R(9,16) 1.4009 -DE/DX = 0.0 ! ! R26 R(9,30) 1.1016 -DE/DX = 0.0 ! ! R27 R(10,14) 1.446 -DE/DX = 0.0 ! ! R28 R(10,21) 1.4212 -DE/DX = 0.0 ! ! R29 R(10,31) 1.0973 -DE/DX = 0.0 ! ! R30 R(11,32) 1.0122 -DE/DX = 0.0 ! ! R31 R(15,33) 0.9694 -DE/DX = 0.0 ! ! R32 R(16,34) 0.9705 -DE/DX = 0.0 ! ! R33 R(17,23) 1.6009 -DE/DX = 0.0 ! ! R34 R(17,35) 0.9722 -DE/DX = -0.0001 ! ! R35 R(18,23) 1.6362 -DE/DX = -0.0003 ! ! R36 R(18,36) 0.973 -DE/DX = -0.0001 ! ! R37 R(20,23) 1.4714 -DE/DX = -0.0001 ! ! R38 R(22,23) 1.6101 -DE/DX = 0.0 ! ! A1 A(11,1,12) 126.5798 -DE/DX = 0.0 ! ! A2 A(11,1,24) 113.4492 -DE/DX = 0.0 ! ! A3 A(12,1,24) 119.9708 -DE/DX = 0.0 ! ! A4 A(13,2,14) 113.2376 -DE/DX = 0.0 ! ! A5 A(13,2,25) 126.3149 -DE/DX = 0.0 ! ! A6 A(14,2,25) 120.4431 -DE/DX = 0.0 ! ! A7 A(7,3,22) 107.8352 -DE/DX = 0.0 ! ! A8 A(7,3,26) 110.5202 -DE/DX = 0.0 ! ! A9 A(7,3,27) 110.6467 -DE/DX = 0.0 ! ! A10 A(22,3,26) 108.9462 -DE/DX = 0.0 ! ! A11 A(22,3,27) 110.0912 -DE/DX = 0.0 ! ! A12 A(26,3,27) 108.7825 -DE/DX = 0.0 ! ! A13 A(5,4,6) 120.2354 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.7334 -DE/DX = 0.0 ! ! A15 A(6,4,13) 130.0307 -DE/DX = 0.0 ! ! A16 A(4,5,11) 122.5886 -DE/DX = 0.0 ! ! A17 A(4,5,14) 107.1794 -DE/DX = 0.0 ! ! A18 A(11,5,14) 130.2217 -DE/DX = 0.0 ! ! A19 A(4,6,12) 113.6888 -DE/DX = 0.0 ! ! A20 A(4,6,19) 125.4347 -DE/DX = 0.0 ! ! A21 A(12,6,19) 120.8765 -DE/DX = 0.0 ! ! A22 A(3,7,8) 113.6425 -DE/DX = 0.0 ! ! A23 A(3,7,21) 109.2347 -DE/DX = 0.0 ! ! A24 A(3,7,28) 109.2926 -DE/DX = 0.0 ! ! A25 A(8,7,21) 106.7966 -DE/DX = 0.0 ! ! A26 A(8,7,28) 109.6874 -DE/DX = 0.0 ! ! A27 A(21,7,28) 108.0197 -DE/DX = 0.0 ! ! A28 A(7,8,9) 101.3948 -DE/DX = 0.0 ! ! A29 A(7,8,15) 111.7119 -DE/DX = 0.0 ! ! A30 A(7,8,29) 112.3063 -DE/DX = 0.0 ! ! A31 A(9,8,15) 107.6477 -DE/DX = 0.0 ! ! A32 A(9,8,29) 111.8123 -DE/DX = 0.0 ! ! A33 A(15,8,29) 111.4715 -DE/DX = 0.0 ! ! A34 A(8,9,10) 100.3174 -DE/DX = 0.0 ! ! A35 A(8,9,16) 112.6278 -DE/DX = 0.0 ! ! A36 A(8,9,30) 108.374 -DE/DX = 0.0 ! ! A37 A(10,9,16) 114.999 -DE/DX = 0.0 ! ! A38 A(10,9,30) 107.7385 -DE/DX = 0.0 ! ! A39 A(16,9,30) 111.9984 -DE/DX = 0.0 ! ! A40 A(9,10,14) 115.1122 -DE/DX = 0.0 ! ! A41 A(9,10,21) 103.8753 -DE/DX = 0.0 ! ! A42 A(9,10,31) 109.0961 -DE/DX = 0.0 ! ! A43 A(14,10,21) 109.3921 -DE/DX = 0.0 ! ! A44 A(14,10,31) 107.5623 -DE/DX = 0.0 ! ! A45 A(21,10,31) 111.8656 -DE/DX = 0.0 ! ! A46 A(1,11,5) 115.2832 -DE/DX = 0.0 ! ! A47 A(1,11,32) 121.1764 -DE/DX = 0.0 ! ! A48 A(5,11,32) 122.621 -DE/DX = 0.0 ! ! A49 A(1,12,6) 121.5684 -DE/DX = 0.0 ! ! A50 A(2,13,4) 105.2198 -DE/DX = 0.0 ! ! A51 A(2,14,5) 104.6291 -DE/DX = 0.0 ! ! A52 A(2,14,10) 124.7181 -DE/DX = 0.0001 ! ! A53 A(5,14,10) 129.7285 -DE/DX = -0.0001 ! ! A54 A(8,15,33) 108.61 -DE/DX = 0.0 ! ! A55 A(9,16,34) 108.0273 -DE/DX = 0.0 ! ! A56 A(23,17,35) 113.6185 -DE/DX = 0.0 ! ! A57 A(23,18,36) 109.9059 -DE/DX = 0.0 ! ! A58 A(7,21,10) 108.5949 -DE/DX = 0.0 ! ! A59 A(3,22,23) 118.9046 -DE/DX = -0.0001 ! ! A60 A(17,23,18) 106.3369 -DE/DX = 0.0 ! ! A61 A(17,23,20) 114.7915 -DE/DX = 0.0 ! ! A62 A(17,23,22) 100.8933 -DE/DX = 0.0 ! ! A63 A(18,23,20) 113.9298 -DE/DX = 0.0 ! ! A64 A(18,23,22) 99.7681 -DE/DX = 0.0 ! ! A65 A(20,23,22) 119.1041 -DE/DX = 0.0 ! ! D1 D(12,1,11,5) -2.6944 -DE/DX = 0.0 ! ! D2 D(12,1,11,32) -171.9969 -DE/DX = 0.0 ! ! D3 D(24,1,11,5) 177.4772 -DE/DX = 0.0 ! ! D4 D(24,1,11,32) 8.1746 -DE/DX = 0.0 ! ! D5 D(11,1,12,6) 1.626 -DE/DX = 0.0 ! ! D6 D(24,1,12,6) -178.5557 -DE/DX = 0.0 ! ! D7 D(14,2,13,4) -0.1259 -DE/DX = 0.0 ! ! D8 D(25,2,13,4) 179.1072 -DE/DX = 0.0 ! ! D9 D(13,2,14,5) -0.0328 -DE/DX = 0.0 ! ! D10 D(13,2,14,10) -169.9341 -DE/DX = 0.0 ! ! D11 D(25,2,14,5) -179.316 -DE/DX = 0.0 ! ! D12 D(25,2,14,10) 10.7827 -DE/DX = 0.0 ! ! D13 D(22,3,7,8) 178.8949 -DE/DX = 0.0 ! ! D14 D(22,3,7,21) 59.7613 -DE/DX = 0.0 ! ! D15 D(22,3,7,28) -58.2252 -DE/DX = 0.0 ! ! D16 D(26,3,7,8) -62.1186 -DE/DX = 0.0 ! ! D17 D(26,3,7,21) 178.7478 -DE/DX = 0.0 ! ! D18 D(26,3,7,28) 60.7612 -DE/DX = 0.0 ! ! D19 D(27,3,7,8) 58.44 -DE/DX = 0.0 ! ! D20 D(27,3,7,21) -60.6936 -DE/DX = 0.0 ! ! D21 D(27,3,7,28) -178.6801 -DE/DX = 0.0 ! ! D22 D(7,3,22,23) -161.2757 -DE/DX = 0.0 ! ! D23 D(26,3,22,23) 78.7393 -DE/DX = 0.0 ! ! D24 D(27,3,22,23) -40.4725 -DE/DX = 0.0 ! ! D25 D(6,4,5,11) 0.5547 -DE/DX = 0.0 ! ! D26 D(6,4,5,14) 179.5014 -DE/DX = 0.0 ! ! D27 D(13,4,5,11) -179.2112 -DE/DX = 0.0 ! ! D28 D(13,4,5,14) -0.2646 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -1.61 -DE/DX = 0.0 ! ! D30 D(5,4,6,19) 178.4428 -DE/DX = 0.0 ! ! D31 D(13,4,6,12) 178.1023 -DE/DX = 0.0 ! ! D32 D(13,4,6,19) -1.8449 -DE/DX = 0.0 ! ! D33 D(5,4,13,2) 0.2393 -DE/DX = 0.0 ! ! D34 D(6,4,13,2) -179.4966 -DE/DX = 0.0 ! ! D35 D(4,5,11,1) 1.4897 -DE/DX = 0.0 ! ! D36 D(4,5,11,32) 170.6211 -DE/DX = 0.0 ! ! D37 D(14,5,11,1) -177.1922 -DE/DX = 0.0 ! ! D38 D(14,5,11,32) -8.0609 -DE/DX = 0.0 ! ! D39 D(4,5,14,2) 0.1784 -DE/DX = 0.0 ! ! D40 D(4,5,14,10) 169.3771 -DE/DX = 0.0 ! ! D41 D(11,5,14,2) 179.016 -DE/DX = 0.0 ! ! D42 D(11,5,14,10) -11.7852 -DE/DX = 0.0 ! ! D43 D(4,6,12,1) 0.6072 -DE/DX = 0.0 ! ! D44 D(19,6,12,1) -179.4429 -DE/DX = 0.0 ! ! D45 D(3,7,8,9) -100.5481 -DE/DX = 0.0 ! ! D46 D(3,7,8,15) 145.0505 -DE/DX = 0.0 ! ! D47 D(3,7,8,29) 18.949 -DE/DX = 0.0 ! ! D48 D(21,7,8,9) 19.9688 -DE/DX = 0.0 ! ! D49 D(21,7,8,15) -94.4326 -DE/DX = 0.0 ! ! D50 D(21,7,8,29) 139.4659 -DE/DX = 0.0 ! ! D51 D(28,7,8,9) 136.7891 -DE/DX = 0.0 ! ! D52 D(28,7,8,15) 22.3877 -DE/DX = 0.0 ! ! D53 D(28,7,8,29) -103.7138 -DE/DX = 0.0 ! ! D54 D(3,7,21,10) 130.7711 -DE/DX = 0.0 ! ! D55 D(8,7,21,10) 7.4735 -DE/DX = 0.0 ! ! D56 D(28,7,21,10) -110.4469 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) -37.2554 -DE/DX = 0.0 ! ! D58 D(7,8,9,16) -160.0243 -DE/DX = 0.0 ! ! D59 D(7,8,9,30) 75.4991 -DE/DX = 0.0 ! ! D60 D(15,8,9,10) 80.1403 -DE/DX = 0.0 ! ! D61 D(15,8,9,16) -42.6286 -DE/DX = 0.0 ! ! D62 D(15,8,9,30) -167.1052 -DE/DX = 0.0 ! ! D63 D(29,8,9,10) -157.1039 -DE/DX = 0.0 ! ! D64 D(29,8,9,16) 80.1272 -DE/DX = 0.0 ! ! D65 D(29,8,9,30) -44.3494 -DE/DX = 0.0 ! ! D66 D(7,8,15,33) -76.5145 -DE/DX = 0.0 ! ! D67 D(9,8,15,33) 173.0083 -DE/DX = 0.0 ! ! D68 D(29,8,15,33) 50.0432 -DE/DX = 0.0 ! ! D69 D(8,9,10,14) 163.0822 -DE/DX = 0.0 ! ! D70 D(8,9,10,21) 43.512 -DE/DX = 0.0 ! ! D71 D(8,9,10,31) -75.9262 -DE/DX = 0.0 ! ! D72 D(16,9,10,14) -75.8284 -DE/DX = 0.0 ! ! D73 D(16,9,10,21) 164.6014 -DE/DX = 0.0 ! ! D74 D(16,9,10,31) 45.1632 -DE/DX = 0.0 ! ! D75 D(30,9,10,14) 49.8396 -DE/DX = 0.0 ! ! D76 D(30,9,10,21) -69.7306 -DE/DX = 0.0 ! ! D77 D(30,9,10,31) 170.8312 -DE/DX = 0.0 ! ! D78 D(8,9,16,34) -167.8916 -DE/DX = 0.0 ! ! D79 D(10,9,16,34) 78.0005 -DE/DX = 0.0 ! ! D80 D(30,9,16,34) -45.431 -DE/DX = 0.0 ! ! D81 D(9,10,14,2) 86.3157 -DE/DX = 0.0 ! ! D82 D(9,10,14,5) -80.9399 -DE/DX = 0.0 ! ! D83 D(21,10,14,2) -157.2127 -DE/DX = 0.0 ! ! D84 D(21,10,14,5) 35.5317 -DE/DX = 0.0 ! ! D85 D(31,10,14,2) -35.5081 -DE/DX = 0.0 ! ! D86 D(31,10,14,5) 157.2363 -DE/DX = 0.0 ! ! D87 D(9,10,21,7) -32.0413 -DE/DX = 0.0 ! ! D88 D(14,10,21,7) -155.4352 -DE/DX = 0.0 ! ! D89 D(31,10,21,7) 85.4903 -DE/DX = 0.0 ! ! D90 D(35,17,23,18) 59.5917 -DE/DX = 0.0 ! ! D91 D(35,17,23,20) -173.4683 -DE/DX = 0.0 ! ! D92 D(35,17,23,22) -44.0857 -DE/DX = 0.0 ! ! D93 D(36,18,23,17) 102.3973 -DE/DX = 0.0 ! ! D94 D(36,18,23,20) -25.0569 -DE/DX = 0.0 ! ! D95 D(36,18,23,22) -153.108 -DE/DX = 0.0 ! ! D96 D(3,22,23,17) -176.5188 -DE/DX = 0.0 ! ! D97 D(3,22,23,18) 74.5888 -DE/DX = 0.0 ! ! D98 D(3,22,23,20) -49.9455 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442618 0.000000 3 C 5.112882 5.791504 0.000000 4 C 2.706230 2.135972 5.972042 0.000000 5 C 2.323521 2.193584 4.602307 1.383314 0.000000 6 C 2.374254 3.576431 6.804592 1.465947 2.470796 7 C 5.329369 4.821712 1.518110 5.491117 4.157376 8 C 6.018737 4.701104 2.571897 5.707251 4.527714 9 C 5.137107 3.383630 3.323813 4.399529 3.386927 10 C 4.542448 2.519132 3.486624 3.633159 2.553262 11 N 1.380535 3.546011 4.016197 2.415031 1.370108 12 N 1.286678 4.501026 6.313654 2.426543 2.740725 13 N 4.072512 1.303931 6.587542 1.383760 2.262956 14 N 3.658082 1.397609 4.435032 2.219205 1.374183 15 O 7.144105 5.050229 3.725069 6.465241 5.392891 16 O 6.115809 3.489979 4.651323 4.869520 4.179194 17 O 5.499785 7.966552 3.850671 7.408425 6.216763 18 O 3.400090 6.455347 3.128566 5.557579 4.438162 19 O 3.469548 4.272107 8.009415 2.387071 3.606347 20 O 5.955444 8.395418 3.207867 7.889702 6.639416 21 O 4.293742 3.649823 2.418573 4.219226 2.902841 22 O 4.956596 6.272140 1.440764 6.201420 4.841878 23 P 4.908544 7.283956 2.628873 6.770402 5.509935 24 H 1.089241 5.453344 5.079221 3.793630 3.280671 25 H 5.507069 1.082436 6.255158 3.193809 3.221595 26 H 6.126789 6.719902 1.095346 7.001652 5.644557 27 H 4.473652 5.548090 1.096364 5.474463 4.165978 28 H 6.158224 5.447888 2.146407 6.276971 4.964549 29 H 6.462297 5.556221 2.636713 6.390656 5.218985 30 H 4.488096 3.652363 3.153671 4.129471 3.108511 31 H 5.473806 2.660456 4.208439 4.244768 3.361720 32 H 2.092205 4.084120 3.120751 3.335591 2.096922 33 H 7.827677 5.988740 3.838949 7.345499 6.212409 34 H 5.816950 3.080887 5.201186 4.341362 3.885298 35 H 5.180371 7.440580 3.977888 6.919509 5.768296 36 H 3.658777 7.113370 3.828219 6.033811 5.028049 6 7 8 9 10 6 C 0.000000 7 C 6.580889 0.000000 8 C 6.909630 1.554674 0.000000 9 C 5.642185 2.390591 1.534654 0.000000 10 C 4.968274 2.329941 2.361849 1.541378 0.000000 11 N 2.861663 4.020672 4.696457 3.853475 3.191484 12 N 1.432414 6.396125 6.938818 5.863962 5.247758 13 N 2.583267 5.818593 5.788912 4.399098 3.624340 14 N 3.611209 3.568207 3.698741 2.521579 1.445952 15 O 7.793081 2.458695 1.414576 2.381691 2.903846 16 O 6.165125 3.656107 2.443772 1.400906 2.482631 17 O 7.702463 4.817172 6.273017 6.751831 6.241443 18 O 5.715061 4.192895 5.319021 5.325300 5.055656 19 O 1.216834 7.749799 7.996617 6.657324 6.013627 20 O 8.213226 4.678443 5.720561 6.336742 6.437040 21 O 5.340752 1.447942 2.411339 2.333715 1.421175 22 O 6.881688 2.391709 3.806099 4.430579 4.146812 23 P 7.137856 3.890710 5.167803 5.632879 5.426853 24 H 3.367839 5.579261 6.415285 5.734083 5.220913 25 H 4.605162 5.095067 4.773752 3.551416 2.788362 26 H 7.839309 2.161070 2.844741 3.915914 4.332905 27 H 6.189455 2.163428 2.818327 3.146359 3.510221 28 H 7.401663 1.096545 2.183589 3.248703 2.983646 29 H 7.491349 2.218311 1.098725 2.194403 3.333765 30 H 5.178448 2.722075 2.152794 1.101611 2.150364 31 H 5.659393 2.819882 2.706453 2.164821 1.097258 32 H 3.866468 3.292642 4.201126 3.677585 3.053323 33 H 8.642942 2.756287 1.953462 3.231479 3.749471 34 H 5.580501 4.318042 3.265968 1.935453 2.793226 35 H 7.249760 4.669255 6.187184 6.566347 5.849345 36 H 6.005643 5.005835 6.008484 5.968109 5.840005 11 12 13 14 15 11 N 0.000000 12 N 2.382974 0.000000 13 N 3.568790 3.770269 0.000000 14 N 2.489413 4.098962 2.256451 0.000000 15 O 5.779688 7.990164 6.279775 4.303811 0.000000 16 O 4.918004 6.638556 4.515962 3.171529 2.680794 17 O 5.109506 6.716864 8.397122 6.629764 7.218860 18 O 3.148492 4.656721 6.693450 5.147769 6.570834 19 O 4.077214 2.306833 3.062403 4.606066 8.821330 20 O 5.507075 7.212022 8.878209 7.010768 6.870469 21 O 2.938977 5.261603 4.572154 2.339900 3.187827 22 O 4.030180 6.217819 6.959281 4.882955 4.793098 23 P 4.385577 6.187935 7.753920 5.900091 6.287049 24 H 2.071016 2.059672 5.154095 4.538666 7.620177 25 H 4.538782 5.579939 2.131585 2.158244 4.821461 26 H 5.071981 7.331616 7.568857 5.403337 3.855148 27 H 3.483129 5.645512 6.197809 4.213726 4.170739 28 H 4.860206 7.232085 6.517349 4.272991 2.504732 29 H 5.230099 7.417057 6.559941 4.552241 2.084715 30 H 3.329032 5.240872 4.405333 2.691945 3.316189 31 H 4.150068 6.092501 3.922063 2.062095 2.676920 32 H 1.012235 3.275033 4.356541 2.813195 5.333600 33 H 6.470515 8.750010 7.216354 5.181038 0.969410 34 H 4.747795 6.174859 3.921590 3.020138 3.631372 35 H 4.753500 6.348604 7.862028 6.155972 7.048858 36 H 3.694131 4.823585 7.241952 5.854103 7.319985 16 17 18 19 20 16 O 0.000000 17 O 8.151681 0.000000 18 O 6.669641 2.591087 0.000000 19 O 7.018352 8.844590 6.858823 0.000000 20 O 7.655237 2.589038 2.606770 9.374866 0.000000 21 O 3.607648 4.863634 3.987610 6.496311 5.234522 22 O 5.812432 2.475814 2.482708 8.096761 2.657468 23 P 7.018380 1.600883 1.636243 8.318404 1.471362 24 H 6.826470 4.879703 2.753194 4.363478 5.314523 25 H 3.331879 8.660771 7.304719 5.193262 9.072626 26 H 5.106639 4.257026 3.847236 9.036251 3.132759 27 H 4.451166 4.187920 2.736549 7.373558 3.221522 28 H 4.355964 4.871904 4.816910 8.563394 5.010959 29 H 2.901728 6.484229 5.447095 8.576291 5.483520 30 H 2.081401 6.464859 4.702007 6.215158 5.825863 31 H 2.653794 6.903032 6.002087 6.616991 7.257861 32 H 4.924818 4.207947 2.383825 5.081322 4.606622 33 H 3.572634 7.253545 6.869469 9.702421 6.814555 34 H 0.970527 8.529689 6.827391 6.335147 8.056254 35 H 7.952361 0.972228 2.801558 8.376213 3.426432 36 H 7.262090 3.105886 0.973029 7.084059 2.644308 21 22 23 24 25 21 O 0.000000 22 O 2.792411 0.000000 23 P 4.138680 1.610146 0.000000 24 H 4.716385 4.736650 4.348714 0.000000 25 H 4.069080 6.826006 7.984811 6.499003 0.000000 26 H 3.374254 2.073732 3.019731 6.025929 7.099294 27 H 2.687190 2.088791 2.752509 4.433310 6.126929 28 H 2.069120 2.616768 4.218142 6.372025 5.593112 29 H 3.287741 4.039417 5.213657 6.753072 5.671955 30 H 2.630627 4.269409 5.210662 5.016881 4.077429 31 H 2.094099 4.816957 6.225306 6.188479 2.519060 32 H 2.378219 3.021548 3.436445 2.345538 4.965978 33 H 3.767137 4.868684 6.359258 8.210069 5.763348 34 H 4.027789 6.300724 7.386274 6.610238 3.007029 35 H 4.483566 2.556499 2.180642 4.673675 8.121915 36 H 4.863334 3.311391 2.169846 2.831121 8.005389 26 27 28 29 30 26 H 0.000000 27 H 1.781887 0.000000 28 H 2.492719 3.063660 0.000000 29 H 2.558744 2.735272 2.842124 0.000000 30 H 3.790784 2.621955 3.759127 2.419320 0.000000 31 H 4.948044 4.423427 3.127170 3.775899 3.053472 32 H 4.187060 2.698903 4.091284 4.699667 3.200612 33 H 3.719282 4.440769 2.521988 2.281077 4.052279 34 H 5.751426 4.837706 5.107022 3.677544 2.245109 35 H 4.556412 4.367206 4.669732 6.559690 6.371095 36 H 4.408766 3.279962 5.678550 6.008470 5.220568 31 32 33 34 35 31 H 0.000000 32 H 4.026553 0.000000 33 H 3.528263 5.915390 0.000000 34 H 3.075460 4.947860 4.536036 0.000000 35 H 6.438785 3.899284 7.153271 8.308049 0.000000 36 H 6.833078 3.098155 7.609598 7.357846 3.483827 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249822 -2.634554 -0.373016 2 6 0 3.293963 1.144807 0.756041 3 6 0 -2.381851 0.964395 -0.381546 4 6 0 3.262659 -0.907789 0.165918 5 6 0 1.943259 -0.494255 0.207513 6 6 0 3.592400 -2.288058 -0.201683 7 6 0 -1.453534 1.896828 0.375721 8 6 0 -0.830410 3.011579 -0.510879 9 6 0 0.569594 2.441385 -0.775511 10 6 0 0.864060 1.788033 0.589138 11 7 0 0.897627 -1.333539 -0.074361 12 7 0 2.444220 -3.105696 -0.456558 13 7 0 4.092967 0.143624 0.512198 14 7 0 1.943528 0.825990 0.588735 15 8 0 -0.672424 4.221830 0.204213 16 8 0 1.485936 3.424328 -1.171335 17 8 0 -3.955622 -2.109192 1.322558 18 8 0 -2.113267 -2.150410 -0.498914 19 8 0 4.716743 -2.744115 -0.294143 20 8 0 -4.516769 -1.325611 -1.080405 21 8 0 -0.352032 1.132595 0.922694 22 8 0 -2.864137 -0.027104 0.545885 23 15 0 -3.487311 -1.394918 -0.031445 24 1 0 0.394515 -3.285561 -0.549331 25 1 0 3.588147 2.137818 1.070767 26 1 0 -3.235917 1.518156 -0.786148 27 1 0 -1.851458 0.479293 -1.209419 28 1 0 -1.999124 2.351210 1.211353 29 1 0 -1.391431 3.165471 -1.442957 30 1 0 0.481040 1.635498 -1.521334 31 1 0 1.118608 2.570976 1.314522 32 1 0 -0.067771 -1.076110 0.087984 33 1 0 -1.538510 4.650227 0.282494 34 1 0 2.280805 2.977530 -1.503716 35 1 0 -3.298982 -2.057192 2.037642 36 1 0 -2.305862 -2.769002 -1.224886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968093 0.1844249 0.1220801 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.27882 -19.22805 -19.22272 -19.22169 -19.20867 Alpha occ. eigenvalues -- -19.18926 -19.18863 -19.14394 -19.09491 -14.42424 Alpha occ. eigenvalues -- -14.41124 -14.33368 -14.32118 -10.31857 -10.29639 Alpha occ. eigenvalues -- -10.29006 -10.28987 -10.28478 -10.28408 -10.28057 Alpha occ. eigenvalues -- -10.27103 -10.26268 -10.21359 -6.72428 -4.88827 Alpha occ. eigenvalues -- -4.88820 -4.88599 -1.13699 -1.10991 -1.07565 Alpha occ. eigenvalues -- -1.07248 -1.07037 -1.05809 -1.04867 -1.01097 Alpha occ. eigenvalues -- -0.99586 -0.99309 -0.91333 -0.88743 -0.82921 Alpha occ. eigenvalues -- -0.80461 -0.77878 -0.73286 -0.67715 -0.66616 Alpha occ. eigenvalues -- -0.66098 -0.64812 -0.63565 -0.62769 -0.60787 Alpha occ. eigenvalues -- -0.59837 -0.58575 -0.56477 -0.55543 -0.55035 Alpha occ. eigenvalues -- -0.53680 -0.52268 -0.50963 -0.50046 -0.49249 Alpha occ. eigenvalues -- -0.48645 -0.48410 -0.46789 -0.46228 -0.45833 Alpha occ. eigenvalues -- -0.45128 -0.44710 -0.43124 -0.42554 -0.41122 Alpha occ. eigenvalues -- -0.40832 -0.40754 -0.39955 -0.39029 -0.38530 Alpha occ. eigenvalues -- -0.38057 -0.37578 -0.36674 -0.35837 -0.33102 Alpha occ. eigenvalues -- -0.32928 -0.32530 -0.31395 -0.30988 -0.29292 Alpha occ. eigenvalues -- -0.28551 -0.27733 -0.26966 -0.22736 -0.22209 Alpha virt. eigenvalues -- -0.02498 -0.00682 0.00065 0.01599 0.02417 Alpha virt. eigenvalues -- 0.03626 0.04348 0.05652 0.06154 0.07633 Alpha virt. eigenvalues -- 0.08017 0.09141 0.10029 0.10437 0.11094 Alpha virt. eigenvalues -- 0.12004 0.12127 0.12673 0.13359 0.14330 Alpha virt. eigenvalues -- 0.15123 0.15998 0.16402 0.17779 0.18465 Alpha virt. eigenvalues -- 0.19420 0.20237 0.21195 0.21636 0.22892 Alpha virt. eigenvalues -- 0.23602 0.25012 0.25506 0.27351 0.28736 Alpha virt. eigenvalues -- 0.29199 0.29834 0.32010 0.32764 0.33632 Alpha virt. eigenvalues -- 0.35387 0.37631 0.38788 0.39792 0.42729 Alpha virt. eigenvalues -- 0.46563 0.47003 0.47574 0.48767 0.50778 Alpha virt. eigenvalues -- 0.51428 0.52123 0.53605 0.53808 0.54941 Alpha virt. eigenvalues -- 0.56030 0.56658 0.57359 0.57895 0.58504 Alpha virt. eigenvalues -- 0.58638 0.59878 0.60918 0.62109 0.62271 Alpha virt. eigenvalues -- 0.62885 0.63969 0.65525 0.66947 0.67609 Alpha virt. eigenvalues -- 0.69150 0.69875 0.71139 0.72667 0.74269 Alpha virt. eigenvalues -- 0.74944 0.75220 0.76270 0.76729 0.77383 Alpha virt. eigenvalues -- 0.78472 0.78663 0.79881 0.80684 0.81802 Alpha virt. eigenvalues -- 0.82664 0.82927 0.84071 0.84468 0.84973 Alpha virt. eigenvalues -- 0.85059 0.86849 0.87342 0.87946 0.89276 Alpha virt. eigenvalues -- 0.89708 0.89984 0.90374 0.91137 0.92351 Alpha virt. eigenvalues -- 0.92473 0.93759 0.94420 0.95358 0.95904 Alpha virt. eigenvalues -- 0.96797 0.97055 0.97947 0.99002 1.00146 Alpha virt. eigenvalues -- 1.01796 1.02197 1.02992 1.04215 1.05231 Alpha virt. eigenvalues -- 1.06571 1.07341 1.07737 1.08296 1.10718 Alpha virt. eigenvalues -- 1.11299 1.12315 1.13396 1.15238 1.17335 Alpha virt. eigenvalues -- 1.18443 1.19105 1.21260 1.23512 1.23827 Alpha virt. eigenvalues -- 1.24377 1.26259 1.27859 1.28983 1.31545 Alpha virt. eigenvalues -- 1.31872 1.32908 1.35180 1.36753 1.37534 Alpha virt. eigenvalues -- 1.37821 1.38794 1.40861 1.43246 1.44215 Alpha virt. eigenvalues -- 1.45466 1.47003 1.47500 1.48088 1.49328 Alpha virt. eigenvalues -- 1.50794 1.51791 1.53568 1.55334 1.56371 Alpha virt. eigenvalues -- 1.57613 1.58599 1.59807 1.61995 1.64497 Alpha virt. eigenvalues -- 1.65558 1.67139 1.68839 1.69166 1.69909 Alpha virt. eigenvalues -- 1.70515 1.72183 1.72638 1.72823 1.75177 Alpha virt. eigenvalues -- 1.75474 1.76461 1.77251 1.77609 1.78246 Alpha virt. eigenvalues -- 1.79473 1.79678 1.81365 1.83394 1.84102 Alpha virt. eigenvalues -- 1.86100 1.86550 1.88379 1.88465 1.89520 Alpha virt. eigenvalues -- 1.91437 1.91866 1.93684 1.95406 1.96663 Alpha virt. eigenvalues -- 1.96958 1.99871 2.00870 2.01144 2.02096 Alpha virt. eigenvalues -- 2.03117 2.04617 2.05904 2.07438 2.09150 Alpha virt. eigenvalues -- 2.09556 2.10240 2.12732 2.13628 2.14280 Alpha virt. eigenvalues -- 2.15538 2.16555 2.17841 2.19187 2.21367 Alpha virt. eigenvalues -- 2.21954 2.23402 2.25186 2.26653 2.28072 Alpha virt. eigenvalues -- 2.29491 2.30815 2.31825 2.33057 2.35089 Alpha virt. eigenvalues -- 2.36277 2.37952 2.39996 2.40912 2.41300 Alpha virt. eigenvalues -- 2.42933 2.45838 2.48017 2.49203 2.50435 Alpha virt. eigenvalues -- 2.53636 2.53928 2.55287 2.56645 2.57265 Alpha virt. eigenvalues -- 2.59373 2.61992 2.62595 2.64809 2.67134 Alpha virt. eigenvalues -- 2.67432 2.68979 2.70634 2.71630 2.72644 Alpha virt. eigenvalues -- 2.75076 2.76034 2.80589 2.81835 2.82793 Alpha virt. eigenvalues -- 2.83677 2.86803 2.89788 2.92552 2.95272 Alpha virt. eigenvalues -- 2.96199 3.00827 3.03096 3.04991 3.18521 Alpha virt. eigenvalues -- 3.29012 3.44180 3.47704 3.63889 3.70548 Alpha virt. eigenvalues -- 3.74019 3.86238 3.89069 3.95085 3.97126 Alpha virt. eigenvalues -- 4.01687 4.08866 4.09052 4.16842 4.20220 Alpha virt. eigenvalues -- 4.25634 4.26879 4.29269 4.30654 4.40937 Alpha virt. eigenvalues -- 4.48604 4.57036 4.64779 4.66577 4.81402 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.221366 2 C 0.181828 3 C -0.057343 4 C 0.130747 5 C 0.567799 6 C 0.527531 7 C 0.127692 8 C 0.048300 9 C 0.123639 10 C 0.266114 11 N -0.693219 12 N -0.459399 13 N -0.468784 14 N -0.517462 15 O -0.610502 16 O -0.607049 17 O -0.605269 18 O -0.681998 19 O -0.475101 20 O -0.529578 21 O -0.531799 22 O -0.536671 23 P 1.170295 24 H 0.153970 25 H 0.175356 26 H 0.182190 27 H 0.162880 28 H 0.163903 29 H 0.152355 30 H 0.139294 31 H 0.182322 32 H 0.381786 33 H 0.405372 34 H 0.412634 35 H 0.446780 36 H 0.450021 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.375337 2 C 0.357183 3 C 0.287728 4 C 0.130747 5 C 0.567799 6 C 0.527531 7 C 0.291595 8 C 0.200655 9 C 0.262933 10 C 0.448436 11 N -0.311433 12 N -0.459399 13 N -0.468784 14 N -0.517462 15 O -0.205131 16 O -0.194415 17 O -0.158489 18 O -0.231976 19 O -0.475101 20 O -0.529578 21 O -0.531799 22 O -0.536671 23 P 1.170295 24 H 0.000000 25 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8276.2495 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9315 Y= 6.1036 Z= 0.3962 Tot= 10.0160 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H13N4O8P1\MILO\22-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\inosine_5_monophosphate_151738\\ 0,1\C,-1.8314646552,-2.2418896744,-0.5116073394\C,-2.9472919624,1.8782 63767,0.7197024822\C,2.581732108,0.259621531,0.1269052308\C,-3.3714810 962,-0.1755552159,0.314401533\C,-2.0125573246,-0.0116217752,0.11437972 87\C,-3.9950519958,-1.4862462752,0.108857704\C,1.8289096413,1.57791543 23,0.1309794074\C,1.6692873699,2.2003546676,1.54664252\C,0.2265557073, 1.8059521221,1.8903500576\C,-0.4383672714,1.959649175,0.5082855565\N,- 1.1969129972,-1.0364572317,-0.2876565488\N,-3.0802535827,-2.4957264259 ,-0.333751371\N,-3.9358422019,1.0282439761,0.6980098065\N,-1.721067533 8,1.3070393221,0.3684391203\O,1.7298189506,3.6130790344,1.5070148118\O ,-0.3230371956,2.602107278,2.9035733075\O,2.9990930442,-1.7953479609,- 3.1027354205\O,1.5168463585,-2.4261783738,-1.0732698637\O,-5.171792126 ,-1.7427113529,0.2826210917\O,4.1130340838,-2.3874634233,-0.8418389307 \O,0.4930977534,1.3659962242,-0.3859673277\O,2.6337626095,-0.214626977 ,-1.2325729504\P,2.952716557,-1.7695718556,-1.5027315665\H,-1.16324338 9,-3.0232137992,-0.871411705\H,-3.0121252936,2.9307907899,0.9639365221 \H,3.604149929,0.4001907139,0.4939005594\H,2.07625143,-0.4761811365,0. 7633780972\H,2.3394907741,2.2887317045,-0.5296707179\H,2.3882397362,1. 7870652393,2.2674037814\H,0.2121314184,0.7361179542,2.1526360808\H,-0. 5848304092,3.0263704025,0.2970262184\H,-0.2350008567,-0.89076454,-0.56 71514255\H,2.6556545202,3.8802043847,1.4010486245\H,-1.1466766653,2.18 36226844,3.2009134136\H,2.2774240475,-1.2962299348,-3.5214255099\H,1.6 481096596,-3.3423222285,-0.7728765186\\Version=IA64L-G03RevC.02\State= 1-A\HF=-1551.0667867\RMSD=9.089e-09\RMSF=5.337e-05\Dipole=3.5831865,1. 6364961,0.1042209\PG=C01 [X(C10H13N4O8P1)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 1 hours 0 minutes 34.2 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 00:12:37 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19247.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23738. 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 22-Oct-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 ------------------------------------------------- ------------------------------ inosine_5_monophosphate_151738 ------------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.8314646552,-2.2418896744,-0.5116073394 C,0,-2.9472919624,1.878263767,0.7197024822 C,0,2.581732108,0.259621531,0.1269052308 C,0,-3.3714810962,-0.1755552159,0.314401533 C,0,-2.0125573246,-0.0116217752,0.1143797287 C,0,-3.9950519958,-1.4862462752,0.108857704 C,0,1.8289096413,1.5779154323,0.1309794074 C,0,1.6692873699,2.2003546676,1.54664252 C,0,0.2265557073,1.8059521221,1.8903500576 C,0,-0.4383672714,1.959649175,0.5082855565 N,0,-1.1969129972,-1.0364572317,-0.2876565488 N,0,-3.0802535827,-2.4957264259,-0.333751371 N,0,-3.9358422019,1.0282439761,0.6980098065 N,0,-1.7210675338,1.3070393221,0.3684391203 O,0,1.7298189506,3.6130790344,1.5070148118 O,0,-0.3230371956,2.602107278,2.9035733075 O,0,2.9990930442,-1.7953479609,-3.1027354205 O,0,1.5168463585,-2.4261783738,-1.0732698637 O,0,-5.171792126,-1.7427113529,0.2826210917 O,0,4.1130340838,-2.3874634233,-0.8418389307 O,0,0.4930977534,1.3659962242,-0.3859673277 O,0,2.6337626095,-0.214626977,-1.2325729504 P,0,2.952716557,-1.7695718556,-1.5027315665 H,0,-1.163243389,-3.0232137992,-0.871411705 H,0,-3.0121252936,2.9307907899,0.9639365221 H,0,3.604149929,0.4001907139,0.4939005594 H,0,2.07625143,-0.4761811365,0.7633780972 H,0,2.3394907741,2.2887317045,-0.5296707179 H,0,2.3882397362,1.7870652393,2.2674037814 H,0,0.2121314184,0.7361179542,2.1526360808 H,0,-0.5848304092,3.0263704025,0.2970262184 H,0,-0.2350008567,-0.89076454,-0.5671514255 H,0,2.6556545202,3.8802043847,1.4010486245 H,0,-1.1466766653,2.1836226844,3.2009134136 H,0,2.2774240475,-1.2962299348,-3.5214255099 H,0,1.6481096596,-3.3423222285,-0.7728765186 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442618 0.000000 3 C 5.112882 5.791504 0.000000 4 C 2.706230 2.135972 5.972042 0.000000 5 C 2.323521 2.193584 4.602307 1.383314 0.000000 6 C 2.374254 3.576431 6.804592 1.465947 2.470796 7 C 5.329369 4.821712 1.518110 5.491117 4.157376 8 C 6.018737 4.701104 2.571897 5.707251 4.527714 9 C 5.137107 3.383630 3.323813 4.399529 3.386927 10 C 4.542448 2.519132 3.486624 3.633159 2.553262 11 N 1.380535 3.546011 4.016197 2.415031 1.370108 12 N 1.286678 4.501026 6.313654 2.426543 2.740725 13 N 4.072512 1.303931 6.587542 1.383760 2.262956 14 N 3.658082 1.397609 4.435032 2.219205 1.374183 15 O 7.144105 5.050229 3.725069 6.465241 5.392891 16 O 6.115809 3.489979 4.651323 4.869520 4.179194 17 O 5.499785 7.966552 3.850671 7.408425 6.216763 18 O 3.400090 6.455347 3.128566 5.557579 4.438162 19 O 3.469548 4.272107 8.009415 2.387071 3.606347 20 O 5.955444 8.395418 3.207867 7.889702 6.639416 21 O 4.293742 3.649823 2.418573 4.219226 2.902841 22 O 4.956596 6.272140 1.440764 6.201420 4.841878 23 P 4.908544 7.283956 2.628873 6.770402 5.509935 24 H 1.089241 5.453344 5.079221 3.793630 3.280671 25 H 5.507069 1.082436 6.255158 3.193809 3.221595 26 H 6.126789 6.719902 1.095346 7.001652 5.644557 27 H 4.473652 5.548090 1.096364 5.474463 4.165978 28 H 6.158224 5.447888 2.146407 6.276971 4.964549 29 H 6.462297 5.556221 2.636713 6.390656 5.218985 30 H 4.488096 3.652363 3.153671 4.129471 3.108511 31 H 5.473806 2.660456 4.208439 4.244768 3.361720 32 H 2.092205 4.084120 3.120751 3.335591 2.096922 33 H 7.827677 5.988740 3.838949 7.345499 6.212409 34 H 5.816950 3.080887 5.201186 4.341362 3.885298 35 H 5.180371 7.440580 3.977888 6.919509 5.768296 36 H 3.658777 7.113370 3.828219 6.033811 5.028049 6 7 8 9 10 6 C 0.000000 7 C 6.580889 0.000000 8 C 6.909630 1.554674 0.000000 9 C 5.642185 2.390591 1.534654 0.000000 10 C 4.968274 2.329941 2.361849 1.541378 0.000000 11 N 2.861663 4.020672 4.696457 3.853475 3.191484 12 N 1.432414 6.396125 6.938818 5.863962 5.247758 13 N 2.583267 5.818593 5.788912 4.399098 3.624340 14 N 3.611209 3.568207 3.698741 2.521579 1.445952 15 O 7.793081 2.458695 1.414576 2.381691 2.903846 16 O 6.165125 3.656107 2.443772 1.400906 2.482631 17 O 7.702463 4.817172 6.273017 6.751831 6.241443 18 O 5.715061 4.192895 5.319021 5.325300 5.055656 19 O 1.216834 7.749799 7.996617 6.657324 6.013627 20 O 8.213226 4.678443 5.720561 6.336742 6.437040 21 O 5.340752 1.447942 2.411339 2.333715 1.421175 22 O 6.881688 2.391709 3.806099 4.430579 4.146812 23 P 7.137856 3.890710 5.167803 5.632879 5.426853 24 H 3.367839 5.579261 6.415285 5.734083 5.220913 25 H 4.605162 5.095067 4.773752 3.551416 2.788362 26 H 7.839309 2.161070 2.844741 3.915914 4.332905 27 H 6.189455 2.163428 2.818327 3.146359 3.510221 28 H 7.401663 1.096545 2.183589 3.248703 2.983646 29 H 7.491349 2.218311 1.098725 2.194403 3.333765 30 H 5.178448 2.722075 2.152794 1.101611 2.150364 31 H 5.659393 2.819882 2.706453 2.164821 1.097258 32 H 3.866468 3.292642 4.201126 3.677585 3.053323 33 H 8.642942 2.756287 1.953462 3.231479 3.749471 34 H 5.580501 4.318042 3.265968 1.935453 2.793226 35 H 7.249760 4.669255 6.187184 6.566347 5.849345 36 H 6.005643 5.005835 6.008484 5.968109 5.840005 11 12 13 14 15 11 N 0.000000 12 N 2.382974 0.000000 13 N 3.568790 3.770269 0.000000 14 N 2.489413 4.098962 2.256451 0.000000 15 O 5.779688 7.990164 6.279775 4.303811 0.000000 16 O 4.918004 6.638556 4.515962 3.171529 2.680794 17 O 5.109506 6.716864 8.397122 6.629764 7.218860 18 O 3.148492 4.656721 6.693450 5.147769 6.570834 19 O 4.077214 2.306833 3.062403 4.606066 8.821330 20 O 5.507075 7.212022 8.878209 7.010768 6.870469 21 O 2.938977 5.261603 4.572154 2.339900 3.187827 22 O 4.030180 6.217819 6.959281 4.882955 4.793098 23 P 4.385577 6.187935 7.753920 5.900091 6.287049 24 H 2.071016 2.059672 5.154095 4.538666 7.620177 25 H 4.538782 5.579939 2.131585 2.158244 4.821461 26 H 5.071981 7.331616 7.568857 5.403337 3.855148 27 H 3.483129 5.645512 6.197809 4.213726 4.170739 28 H 4.860206 7.232085 6.517349 4.272991 2.504732 29 H 5.230099 7.417057 6.559941 4.552241 2.084715 30 H 3.329032 5.240872 4.405333 2.691945 3.316189 31 H 4.150068 6.092501 3.922063 2.062095 2.676920 32 H 1.012235 3.275033 4.356541 2.813195 5.333600 33 H 6.470515 8.750010 7.216354 5.181038 0.969410 34 H 4.747795 6.174859 3.921590 3.020138 3.631372 35 H 4.753500 6.348604 7.862028 6.155972 7.048858 36 H 3.694131 4.823585 7.241952 5.854103 7.319985 16 17 18 19 20 16 O 0.000000 17 O 8.151681 0.000000 18 O 6.669641 2.591087 0.000000 19 O 7.018352 8.844590 6.858823 0.000000 20 O 7.655237 2.589038 2.606770 9.374866 0.000000 21 O 3.607648 4.863634 3.987610 6.496311 5.234522 22 O 5.812432 2.475814 2.482708 8.096761 2.657468 23 P 7.018380 1.600883 1.636243 8.318404 1.471362 24 H 6.826470 4.879703 2.753194 4.363478 5.314523 25 H 3.331879 8.660771 7.304719 5.193262 9.072626 26 H 5.106639 4.257026 3.847236 9.036251 3.132759 27 H 4.451166 4.187920 2.736549 7.373558 3.221522 28 H 4.355964 4.871904 4.816910 8.563394 5.010959 29 H 2.901728 6.484229 5.447095 8.576291 5.483520 30 H 2.081401 6.464859 4.702007 6.215158 5.825863 31 H 2.653794 6.903032 6.002087 6.616991 7.257861 32 H 4.924818 4.207947 2.383825 5.081322 4.606622 33 H 3.572634 7.253545 6.869469 9.702421 6.814555 34 H 0.970527 8.529689 6.827391 6.335147 8.056254 35 H 7.952361 0.972228 2.801558 8.376213 3.426432 36 H 7.262090 3.105886 0.973029 7.084059 2.644308 21 22 23 24 25 21 O 0.000000 22 O 2.792411 0.000000 23 P 4.138680 1.610146 0.000000 24 H 4.716385 4.736650 4.348714 0.000000 25 H 4.069080 6.826006 7.984811 6.499003 0.000000 26 H 3.374254 2.073732 3.019731 6.025929 7.099294 27 H 2.687190 2.088791 2.752509 4.433310 6.126929 28 H 2.069120 2.616768 4.218142 6.372025 5.593112 29 H 3.287741 4.039417 5.213657 6.753072 5.671955 30 H 2.630627 4.269409 5.210662 5.016881 4.077429 31 H 2.094099 4.816957 6.225306 6.188479 2.519060 32 H 2.378219 3.021548 3.436445 2.345538 4.965978 33 H 3.767137 4.868684 6.359258 8.210069 5.763348 34 H 4.027789 6.300724 7.386274 6.610238 3.007029 35 H 4.483566 2.556499 2.180642 4.673675 8.121915 36 H 4.863334 3.311391 2.169846 2.831121 8.005389 26 27 28 29 30 26 H 0.000000 27 H 1.781887 0.000000 28 H 2.492719 3.063660 0.000000 29 H 2.558744 2.735272 2.842124 0.000000 30 H 3.790784 2.621955 3.759127 2.419320 0.000000 31 H 4.948044 4.423427 3.127170 3.775899 3.053472 32 H 4.187060 2.698903 4.091284 4.699667 3.200612 33 H 3.719282 4.440769 2.521988 2.281077 4.052279 34 H 5.751426 4.837706 5.107022 3.677544 2.245109 35 H 4.556412 4.367206 4.669732 6.559690 6.371095 36 H 4.408766 3.279962 5.678550 6.008470 5.220568 31 32 33 34 35 31 H 0.000000 32 H 4.026553 0.000000 33 H 3.528263 5.915390 0.000000 34 H 3.075460 4.947860 4.536036 0.000000 35 H 6.438785 3.899284 7.153271 8.308049 0.000000 36 H 6.833078 3.098155 7.609598 7.357846 3.483827 36 36 H 0.000000 Framework group C1[X(C10H13N4O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249822 -2.634554 -0.373016 2 6 0 3.293963 1.144807 0.756041 3 6 0 -2.381851 0.964395 -0.381546 4 6 0 3.262659 -0.907789 0.165918 5 6 0 1.943259 -0.494255 0.207513 6 6 0 3.592400 -2.288058 -0.201683 7 6 0 -1.453534 1.896828 0.375721 8 6 0 -0.830410 3.011579 -0.510879 9 6 0 0.569594 2.441385 -0.775511 10 6 0 0.864060 1.788033 0.589138 11 7 0 0.897627 -1.333539 -0.074361 12 7 0 2.444220 -3.105696 -0.456558 13 7 0 4.092967 0.143624 0.512198 14 7 0 1.943528 0.825990 0.588735 15 8 0 -0.672424 4.221830 0.204213 16 8 0 1.485936 3.424328 -1.171335 17 8 0 -3.955622 -2.109192 1.322558 18 8 0 -2.113267 -2.150410 -0.498914 19 8 0 4.716743 -2.744115 -0.294143 20 8 0 -4.516769 -1.325611 -1.080405 21 8 0 -0.352032 1.132595 0.922694 22 8 0 -2.864137 -0.027104 0.545885 23 15 0 -3.487311 -1.394918 -0.031445 24 1 0 0.394515 -3.285561 -0.549331 25 1 0 3.588147 2.137818 1.070767 26 1 0 -3.235917 1.518156 -0.786148 27 1 0 -1.851458 0.479293 -1.209419 28 1 0 -1.999124 2.351210 1.211353 29 1 0 -1.391431 3.165471 -1.442957 30 1 0 0.481040 1.635498 -1.521334 31 1 0 1.118608 2.570976 1.314522 32 1 0 -0.067771 -1.076110 0.087984 33 1 0 -1.538510 4.650227 0.282494 34 1 0 2.280805 2.977530 -1.503716 35 1 0 -3.298982 -2.057192 2.037642 36 1 0 -2.305862 -2.769002 -1.224886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968093 0.1844249 0.1220801 282 basis functions, 441 primitive gaussians, 282 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2279.6848662692 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RPBE+HF-PBE) = -1541.46424689 A.U. after 13 cycles Convg = 0.3442D-08 -V/T = 2.0084 S**2 = 0.0000 NROrb= 282 NOA= 90 NOB= 90 NVA= 192 NVB= 192 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 C Isotropic = 83.8730 Anisotropy = 94.9739 XX= 72.5659 YX= -67.5448 ZX= -18.1722 XY= -20.4602 YY= 38.4082 ZY= -26.8922 XZ= -2.8130 YZ= -26.4628 ZZ= 140.6450 Eigenvalues: 2.6136 101.8165 147.1890 2 C Isotropic = 92.1109 Anisotropy = 62.0820 XX= 72.2677 YX= -36.5792 ZX= -12.7676 XY= -49.2367 YY= 77.1401 ZY= -18.6829 XZ= -25.6834 YZ= -15.7805 ZZ= 126.9249 Eigenvalues: 25.1799 117.6540 133.4989 3 C Isotropic = 144.3839 Anisotropy = 46.4383 XX= 139.5386 YX= 16.0708 ZX= -0.0569 XY= 23.2832 YY= 153.2777 ZY= -20.2061 XZ= -4.7332 YZ= -16.7628 ZZ= 140.3354 Eigenvalues: 120.2303 137.5787 175.3428 4 C Isotropic = 92.7830 Anisotropy = 84.8351 XX= 69.0080 YX= -2.1784 ZX= -4.0290 XY= 2.0671 YY= 66.4746 ZY= -23.9411 XZ= 2.9513 YZ= -22.3679 ZZ= 142.8664 Eigenvalues: 60.0001 69.0093 149.3397 5 C Isotropic = 87.4075 Anisotropy = 95.3019 XX= 77.6772 YX= -10.5620 ZX= -5.8183 XY= -15.9082 YY= 43.5516 ZY= -28.6479 XZ= -12.3624 YZ= -35.5019 ZZ= 140.9936 Eigenvalues: 29.1098 82.1706 150.9420 6 C Isotropic = 63.4535 Anisotropy = 87.7307 XX= 71.3184 YX= -51.3571 ZX= -15.8489 XY= -46.9962 YY= 6.7007 ZY= -33.5927 XZ= -15.9931 YZ= -32.5425 ZZ= 112.3415 Eigenvalues: -29.3205 97.7404 121.9406 7 C Isotropic = 127.8147 Anisotropy = 32.7038 XX= 131.6423 YX= -8.8333 ZX= 1.5844 XY= -7.1685 YY= 134.8524 ZY= -16.4428 XZ= 9.1338 YZ= -16.1009 ZZ= 116.9493 Eigenvalues: 107.3158 126.5109 149.6172 8 C Isotropic = 138.6992 Anisotropy = 27.2715 XX= 132.4701 YX= 5.6002 ZX= -5.5435 XY= 5.0703 YY= 154.3345 ZY= 7.9673 XZ= -8.2089 YZ= 6.9358 ZZ= 129.2930 Eigenvalues: 121.2882 137.9292 156.8802 9 C Isotropic = 134.3672 Anisotropy = 33.9208 XX= 141.7572 YX= 14.3222 ZX= -2.4039 XY= 5.2329 YY= 135.0150 ZY= -16.9842 XZ= -2.9831 YZ= -23.0686 ZZ= 126.3292 Eigenvalues: 109.6366 136.4839 156.9810 10 C Isotropic = 122.2392 Anisotropy = 39.4510 XX= 140.6371 YX= 0.6394 ZX= -13.1390 XY= 15.8931 YY= 109.5633 ZY= -10.4914 XZ= -6.2892 YZ= -18.5465 ZZ= 116.5173 Eigenvalues: 98.1048 120.0730 148.5399 11 N Isotropic = 162.4594 Anisotropy = 99.3911 XX= 77.6912 YX= -6.5284 ZX= -1.1566 XY= 21.3952 YY= 183.2516 ZY= -12.8135 XZ= 2.9646 YZ= -7.5537 ZZ= 226.4355 Eigenvalues: 77.1527 181.5054 228.7201 12 N Isotropic = -0.7456 Anisotropy = 358.3490 XX= -189.7097 YX= -7.5999 ZX= -14.2574 XY= 5.6424 YY= -33.2813 ZY= -66.9574 XZ= -11.8158 YZ= -68.9695 ZZ= 220.7543 Eigenvalues: -190.1907 -50.1997 238.1537 13 N Isotropic = 11.2312 Anisotropy = 378.5290 XX= -16.8957 YX= -17.8031 ZX= -20.4220 XY= -24.1976 YY= -174.8480 ZY= -129.7542 XZ= -26.0794 YZ= -125.3038 ZZ= 225.4375 Eigenvalues: -215.6143 -14.2759 263.5839 14 N Isotropic = 132.3978 Anisotropy = 75.9615 XX= 121.9078 YX= 42.8954 ZX= 1.6353 XY= 17.1046 YY= 97.6849 ZY= -18.0146 XZ= 4.7444 YZ= -23.7085 ZZ= 177.6008 Eigenvalues: 73.8936 140.2611 183.0389 15 O Isotropic = 299.5704 Anisotropy = 55.3816 XX= 319.3760 YX= -19.9928 ZX= -34.2528 XY= -4.3245 YY= 291.5918 ZY= -10.9966 XZ= -17.6836 YZ= 10.9246 ZZ= 287.7433 Eigenvalues: 271.2251 290.9946 336.4915 16 O Isotropic = 324.3909 Anisotropy = 47.0651 XX= 333.6045 YX= -6.0481 ZX= -1.4694 XY= -28.8200 YY= 326.1179 ZY= 15.8247 XZ= -5.1157 YZ= 30.6310 ZZ= 313.4501 Eigenvalues: 293.8791 323.5258 355.7676 17 O Isotropic = 265.0321 Anisotropy = 77.9913 XX= 240.2241 YX= 8.5608 ZX= -23.5856 XY= 7.3196 YY= 260.9850 ZY= -27.6766 XZ= -19.4244 YZ= -29.3662 ZZ= 293.8872 Eigenvalues: 232.4278 245.6422 317.0263 18 O Isotropic = 265.5722 Anisotropy = 106.6786 XX= 313.0559 YX= -45.4550 ZX= -14.2757 XY= -41.4754 YY= 248.6122 ZY= 18.3923 XZ= 1.2468 YZ= 14.6899 ZZ= 235.0485 Eigenvalues: 217.8123 242.2131 336.6913 19 O Isotropic = -126.7554 Anisotropy = 749.0053 XX= -519.9449 YX= 96.7240 ZX= 0.7582 XY= 65.1020 YY= -190.2231 ZY= -152.5663 XZ= 2.7667 YZ= -155.6839 ZZ= 329.9018 Eigenvalues: -540.3828 -212.4649 372.5815 20 O Isotropic = 213.8654 Anisotropy = 75.0825 XX= 244.6076 YX= -13.8749 ZX= 38.0981 XY= 1.7916 YY= 189.7405 ZY= 1.5766 XZ= 27.1445 YZ= -2.4851 ZZ= 207.2482 Eigenvalues: 186.1605 191.5153 263.9204 21 O Isotropic = 296.6702 Anisotropy = 70.2422 XX= 335.1005 YX= -11.3054 ZX= 4.6833 XY= -8.1238 YY= 301.4344 ZY= -57.8159 XZ= 1.6184 YZ= -39.5578 ZZ= 253.4756 Eigenvalues: 223.1289 323.3832 343.4983 22 O Isotropic = 270.6704 Anisotropy = 119.8389 XX= 273.1677 YX= 41.4496 ZX= 9.9165 XY= 25.0331 YY= 287.5502 ZY= 41.1664 XZ= 38.0194 YZ= 72.0543 ZZ= 251.2933 Eigenvalues: 209.9785 251.4698 350.5630 23 P Isotropic = 437.9328 Anisotropy = 218.7079 XX= 464.4890 YX= -3.6748 ZX= 127.4302 XY= -6.6825 YY= 374.6884 ZY= -13.0437 XZ= 96.6456 YZ= -33.9653 ZZ= 474.6211 Eigenvalues: 350.4374 379.6229 583.7381 24 H Isotropic = 23.9349 Anisotropy = 6.4749 XX= 26.4444 YX= 0.9020 ZX= 0.6688 XY= -0.5763 YY= 27.6094 ZY= 2.4767 XZ= 0.4544 YZ= 2.5125 ZZ= 17.7508 Eigenvalues: 17.1278 26.4254 28.2515 25 H Isotropic = 24.8696 Anisotropy = 6.2397 XX= 26.7971 YX= -0.0742 ZX= 2.0447 XY= 2.6564 YY= 26.0841 ZY= 1.4861 XZ= 3.0299 YZ= 1.8121 ZZ= 21.7277 Eigenvalues: 20.4709 25.1086 29.0294 26 H Isotropic = 27.8097 Anisotropy = 7.1408 XX= 29.7313 YX= 0.5218 ZX= 2.5705 XY= -0.4694 YY= 29.3551 ZY= -3.9416 XZ= 3.9428 YZ= -3.7186 ZZ= 24.3426 Eigenvalues: 21.2665 29.5923 32.5702 27 H Isotropic = 28.1688 Anisotropy = 6.0790 XX= 27.3580 YX= 3.2614 ZX= -1.6751 XY= 4.1230 YY= 28.8203 ZY= -1.3343 XZ= -1.6036 YZ= 0.9961 ZZ= 28.3281 Eigenvalues: 24.0014 28.2834 32.2214 28 H Isotropic = 27.7690 Anisotropy = 7.7795 XX= 29.4606 YX= -1.9407 ZX= -3.3530 XY= -2.2434 YY= 28.1034 ZY= 2.8381 XZ= -2.4570 YZ= 1.9952 ZZ= 25.7431 Eigenvalues: 23.7542 26.5975 32.9554 29 H Isotropic = 28.1560 Anisotropy = 6.4016 XX= 26.5683 YX= -0.1895 ZX= 4.0772 XY= 0.5762 YY= 28.3193 ZY= 0.5214 XZ= 4.0296 YZ= -1.5720 ZZ= 29.5805 Eigenvalues: 23.7046 28.3397 32.4238 30 H Isotropic = 28.7164 Anisotropy = 2.9247 XX= 27.6863 YX= 2.2544 ZX= -0.5091 XY= 0.3037 YY= 29.8839 ZY= 1.8294 XZ= -0.4989 YZ= -0.0298 ZZ= 28.5791 Eigenvalues: 26.7072 28.7759 30.6662 31 H Isotropic = 25.9335 Anisotropy = 5.9186 XX= 26.8546 YX= -0.2098 ZX= 2.4354 XY= -0.9644 YY= 26.7272 ZY= 3.6747 XZ= 2.4546 YZ= 3.9654 ZZ= 24.2186 Eigenvalues: 20.5770 27.3442 29.8792 32 H Isotropic = 23.8804 Anisotropy = 14.4940 XX= 33.1783 YX= -1.5101 ZX= 0.0866 XY= -1.5333 YY= 25.3753 ZY= 2.7322 XZ= -1.4900 YZ= 3.2074 ZZ= 13.0877 Eigenvalues: 12.4018 25.6964 33.5431 33 H Isotropic = 31.8811 Anisotropy = 19.7825 XX= 36.6462 YX= -8.6149 ZX= -1.3027 XY= -8.0379 YY= 35.3976 ZY= 3.9006 XZ= -2.6094 YZ= 3.2390 ZZ= 23.5996 Eigenvalues: 22.5892 27.9847 45.0695 34 H Isotropic = 31.7899 Anisotropy = 18.2616 XX= 39.1435 YX= -3.7879 ZX= -7.9073 XY= -4.9504 YY= 29.0739 ZY= -0.0319 XZ= -8.5233 YZ= -3.7718 ZZ= 27.1522 Eigenvalues: 21.1731 30.2322 43.9642 35 H Isotropic = 28.6041 Anisotropy = 15.8267 XX= 26.6184 YX= 0.9170 ZX= 5.8923 XY= 1.2645 YY= 22.9537 ZY= -3.2275 XZ= 5.0236 YZ= -3.6146 ZZ= 36.2402 Eigenvalues: 20.8231 25.8340 39.1552 36 H Isotropic = 28.8691 Anisotropy = 17.7747 XX= 24.9398 YX= -0.5310 ZX= -0.1374 XY= -0.3625 YY= 31.1842 ZY= 9.8484 XZ= -0.3213 YZ= 9.8801 ZZ= 30.4833 Eigenvalues: 20.9579 24.9304 40.7189 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.95494 -19.19038 -19.18884 -19.18407 -19.17823 Alpha occ. eigenvalues -- -19.14935 -19.14901 -19.09871 -19.06989 -14.42408 Alpha occ. eigenvalues -- -14.40140 -14.32619 -14.31126 -10.31324 -10.28857 Alpha occ. eigenvalues -- -10.28403 -10.28223 -10.28170 -10.27617 -10.27466 Alpha occ. eigenvalues -- -10.26628 -10.25746 -10.21134 -6.74839 -4.88093 Alpha occ. eigenvalues -- -4.88078 -4.87973 -1.16313 -1.15032 -1.10253 Alpha occ. eigenvalues -- -1.10221 -1.09558 -1.09088 -1.08349 -1.06085 Alpha occ. eigenvalues -- -1.03550 -1.01769 -0.95873 -0.92861 -0.85889 Alpha occ. eigenvalues -- -0.83628 -0.81135 -0.75963 -0.70241 -0.69303 Alpha occ. eigenvalues -- -0.68268 -0.66406 -0.65562 -0.64938 -0.61630 Alpha occ. eigenvalues -- -0.61272 -0.60690 -0.57864 -0.57601 -0.56717 Alpha occ. eigenvalues -- -0.55731 -0.53999 -0.52895 -0.51410 -0.50983 Alpha occ. eigenvalues -- -0.49853 -0.48627 -0.48249 -0.47995 -0.47352 Alpha occ. eigenvalues -- -0.46773 -0.45271 -0.43975 -0.42617 -0.41922 Alpha occ. eigenvalues -- -0.41323 -0.40395 -0.39757 -0.39529 -0.39476 Alpha occ. eigenvalues -- -0.38148 -0.37883 -0.36379 -0.35682 -0.33065 Alpha occ. eigenvalues -- -0.32811 -0.32347 -0.31968 -0.30800 -0.30623 Alpha occ. eigenvalues -- -0.28758 -0.28301 -0.27267 -0.23502 -0.23054 Alpha virt. eigenvalues -- -0.01483 0.00901 0.02636 0.03521 0.05058 Alpha virt. eigenvalues -- 0.06650 0.07187 0.08753 0.09722 0.10573 Alpha virt. eigenvalues -- 0.11188 0.12310 0.12807 0.13248 0.14229 Alpha virt. eigenvalues -- 0.14869 0.15398 0.15864 0.16439 0.17457 Alpha virt. eigenvalues -- 0.17801 0.18663 0.19715 0.20482 0.21493 Alpha virt. eigenvalues -- 0.21949 0.22389 0.24116 0.24518 0.25321 Alpha virt. eigenvalues -- 0.26545 0.27754 0.28305 0.30609 0.32827 Alpha virt. eigenvalues -- 0.35368 0.36685 0.38434 0.40254 0.43477 Alpha virt. eigenvalues -- 0.45618 0.47121 0.51553 0.52280 0.54872 Alpha virt. eigenvalues -- 0.56160 0.59949 0.64341 0.64964 0.66268 Alpha virt. eigenvalues -- 0.66870 0.68612 0.69227 0.70080 0.71763 Alpha virt. eigenvalues -- 0.72419 0.73384 0.73644 0.75687 0.76192 Alpha virt. eigenvalues -- 0.77951 0.78143 0.79268 0.80336 0.80729 Alpha virt. eigenvalues -- 0.82157 0.83499 0.83962 0.86149 0.87328 Alpha virt. eigenvalues -- 0.88235 0.89883 0.90730 0.91776 0.93089 Alpha virt. eigenvalues -- 0.93687 0.95950 0.97207 0.99751 1.00819 Alpha virt. eigenvalues -- 1.01259 1.01393 1.02771 1.03807 1.04518 Alpha virt. eigenvalues -- 1.05304 1.08532 1.08821 1.09868 1.12693 Alpha virt. eigenvalues -- 1.13048 1.16762 1.17173 1.19579 1.22511 Alpha virt. eigenvalues -- 1.25822 1.27049 1.29124 1.30330 1.34568 Alpha virt. eigenvalues -- 1.37077 1.40644 1.41559 1.42320 1.44585 Alpha virt. eigenvalues -- 1.45860 1.46584 1.50060 1.51455 1.54170 Alpha virt. eigenvalues -- 1.54517 1.55409 1.56768 1.57198 1.58856 Alpha virt. eigenvalues -- 1.59888 1.60612 1.61205 1.62654 1.63225 Alpha virt. eigenvalues -- 1.63793 1.66441 1.67613 1.69111 1.70663 Alpha virt. eigenvalues -- 1.72456 1.72535 1.73364 1.75630 1.77495 Alpha virt. eigenvalues -- 1.80026 1.84250 1.90004 1.91532 1.92226 Alpha virt. eigenvalues -- 1.95964 1.96294 2.01754 2.03142 2.03920 Alpha virt. eigenvalues -- 2.04514 2.06026 2.06247 2.07218 2.09201 Alpha virt. eigenvalues -- 2.09964 2.12752 2.14806 2.15616 2.16989 Alpha virt. eigenvalues -- 2.17264 2.17850 2.21305 2.24871 2.27270 Alpha virt. eigenvalues -- 2.31019 2.33831 2.35964 2.38966 2.39683 Alpha virt. eigenvalues -- 2.44828 2.45995 2.46981 2.50787 2.55883 Alpha virt. eigenvalues -- 2.56648 2.60461 2.61229 2.64496 2.65164 Alpha virt. eigenvalues -- 2.68144 2.72363 2.73077 2.73941 2.74832 Alpha virt. eigenvalues -- 2.76308 2.79066 2.80044 2.80612 2.86111 Alpha virt. eigenvalues -- 2.90403 2.91980 2.98070 3.05226 3.14036 Alpha virt. eigenvalues -- 3.19285 3.21267 3.23087 3.33397 3.43308 Alpha virt. eigenvalues -- 3.57555 3.67899 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.393211 2 C 0.359204 3 C -0.017825 4 C 0.070141 5 C 0.764806 6 C 0.627268 7 C 0.034324 8 C 0.017062 9 C 0.082970 10 C 0.341372 11 N -0.773726 12 N -0.590979 13 N -0.563286 14 N -0.848243 15 O -0.455983 16 O -0.458425 17 O -0.487491 18 O -0.534154 19 O -0.478210 20 O -0.489367 21 O -0.525642 22 O -0.581298 23 P 1.203754 24 H 0.180428 25 H 0.190455 26 H 0.189903 27 H 0.163257 28 H 0.206988 29 H 0.172036 30 H 0.167490 31 H 0.218557 32 H 0.272374 33 H 0.266237 34 H 0.272073 35 H 0.302913 36 H 0.307806 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.573640 2 C 0.549660 3 C 0.335335 4 C 0.070141 5 C 0.764806 6 C 0.627268 7 C 0.241313 8 C 0.189098 9 C 0.250460 10 C 0.559929 11 N -0.501352 12 N -0.590979 13 N -0.563286 14 N -0.848243 15 O -0.189746 16 O -0.186353 17 O -0.184578 18 O -0.226348 19 O -0.478210 20 O -0.489367 21 O -0.525642 22 O -0.581298 23 P 1.203754 24 H 0.000000 25 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8275.5542 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1479 Y= 6.1184 Z= -0.0357 Tot= 10.1894 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H13N4O8P1\MILO\22-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\inosine_5_monopho sphate_151738\\0,1\C,0,-1.8314646552,-2.2418896744,-0.5116073394\C,0,- 2.9472919624,1.878263767,0.7197024822\C,0,2.581732108,0.259621531,0.12 69052308\C,0,-3.3714810962,-0.1755552159,0.314401533\C,0,-2.0125573246 ,-0.0116217752,0.1143797287\C,0,-3.9950519958,-1.4862462752,0.10885770 4\C,0,1.8289096413,1.5779154323,0.1309794074\C,0,1.6692873699,2.200354 6676,1.54664252\C,0,0.2265557073,1.8059521221,1.8903500576\C,0,-0.4383 672714,1.959649175,0.5082855565\N,0,-1.1969129972,-1.0364572317,-0.287 6565488\N,0,-3.0802535827,-2.4957264259,-0.333751371\N,0,-3.9358422019 ,1.0282439761,0.6980098065\N,0,-1.7210675338,1.3070393221,0.3684391203 \O,0,1.7298189506,3.6130790344,1.5070148118\O,0,-0.3230371956,2.602107 278,2.9035733075\O,0,2.9990930442,-1.7953479609,-3.1027354205\O,0,1.51 68463585,-2.4261783738,-1.0732698637\O,0,-5.171792126,-1.7427113529,0. 2826210917\O,0,4.1130340838,-2.3874634233,-0.8418389307\O,0,0.49309775 34,1.3659962242,-0.3859673277\O,0,2.6337626095,-0.214626977,-1.2325729 504\P,0,2.952716557,-1.7695718556,-1.5027315665\H,0,-1.163243389,-3.02 32137992,-0.871411705\H,0,-3.0121252936,2.9307907899,0.9639365221\H,0, 3.604149929,0.4001907139,0.4939005594\H,0,2.07625143,-0.4761811365,0.7 633780972\H,0,2.3394907741,2.2887317045,-0.5296707179\H,0,2.3882397362 ,1.7870652393,2.2674037814\H,0,0.2121314184,0.7361179542,2.1526360808\ H,0,-0.5848304092,3.0263704025,0.2970262184\H,0,-0.2350008567,-0.89076 454,-0.5671514255\H,0,2.6556545202,3.8802043847,1.4010486245\H,0,-1.14 66766653,2.1836226844,3.2009134136\H,0,2.2774240475,-1.2962299348,-3.5 214255099\H,0,1.6481096596,-3.3423222285,-0.7728765186\\Version=IA64L- G03RevC.02\State=1-A\HF=-1541.4642469\RMSD=3.442e-09\Dipole=3.6920187, 1.5448348,0.2303387\PG=C01 [X(C10H13N4O8P1)]\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 1 minutes 48.8 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 00:14:28 2006.