Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19487.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19488. 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 3-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) --------------------------------- -------- ADP_3310 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.7668 -5.6048 -0.0702 C -2.5016 -1.2365 -0.4126 C 1.4738 1.7744 0.0865 C -3.197 -3.2535 -0.249 C -3.8713 -4.4857 -0.1528 C -1.8018 -3.2578 -0.232 C 1.431 0.2341 -0.0025 C 1.7338 -0.3113 -1.4226 C 0.6059 -1.3303 -1.685 C -0.0158 -1.5399 -0.2909 N -5.1765 -4.5758 -0.1311 N -3.1275 -5.6223 -0.0737 N -1.1062 -4.4199 -0.1441 N -3.6181 -1.9869 -0.366 N -1.3798 -1.9841 -0.3129 O 3.0478 -0.8634 -1.4827 O 1.0585 -2.5445 -2.2802 O 3.9019 5.9577 0.7981 O 1.6486 6.4246 0.4204 O 0.8577 3.6763 3.1588 O 2.5062 6.3543 2.6161 O -0.0967 4.1463 1.0916 O 0.1277 -0.2571 0.3294 O 1.2165 2.226 1.3228 O 2.2985 4.3276 1.3629 P 2.5687 5.7544 1.3075 P 1.081 3.6169 1.7357 H -1.2413 -6.4768 -0.0096 H -2.5215 -0.2185 -0.5075 H 2.4708 2.0978 -0.231 H 0.7421 2.1669 -0.6284 H 2.1373 -0.178 0.7286 H 1.6925 0.4674 -2.1907 H -0.136 -0.8861 -2.3567 H 0.5881 -2.2579 0.2795 H -5.5858 -5.4167 -0.1513 H -5.7044 -3.805 -0.0889 H 3.6437 -0.1141 -1.2674 H 0.2579 -3.1007 -2.3778 H 4.1036 5.7334 -0.0292 H 1.5854 7.3012 0.4193 H 0.0688 3.4683 3.4897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3608 estimate D2E/DX2 ! ! R2 R(1,13) 1.3586 estimate D2E/DX2 ! ! R3 R(1,28) 1.0199 estimate D2E/DX2 ! ! R4 R(2,14) 1.346 estimate D2E/DX2 ! ! R5 R(2,15) 1.3518 estimate D2E/DX2 ! ! R6 R(2,29) 1.0226 estimate D2E/DX2 ! ! R7 R(3,7) 1.5435 estimate D2E/DX2 ! ! R8 R(3,24) 1.3411 estimate D2E/DX2 ! ! R9 R(3,30) 1.0952 estimate D2E/DX2 ! ! R10 R(3,31) 1.0957 estimate D2E/DX2 ! ! R11 R(4,5) 1.4079 estimate D2E/DX2 ! ! R12 R(4,6) 1.3953 estimate D2E/DX2 ! ! R13 R(4,14) 1.3399 estimate D2E/DX2 ! ! R14 R(5,11) 1.3085 estimate D2E/DX2 ! ! R15 R(5,12) 1.3606 estimate D2E/DX2 ! ! R16 R(6,13) 1.3572 estimate D2E/DX2 ! ! R17 R(6,15) 1.3442 estimate D2E/DX2 ! ! R18 R(7,8) 1.5511 estimate D2E/DX2 ! ! R19 R(7,23) 1.4318 estimate D2E/DX2 ! ! R20 R(7,32) 1.0969 estimate D2E/DX2 ! ! R21 R(8,9) 1.5425 estimate D2E/DX2 ! ! R22 R(8,16) 1.4265 estimate D2E/DX2 ! ! R23 R(8,33) 1.0946 estimate D2E/DX2 ! ! R24 R(9,10) 1.5408 estimate D2E/DX2 ! ! R25 R(9,17) 1.426 estimate D2E/DX2 ! ! R26 R(9,34) 1.0949 estimate D2E/DX2 ! ! R27 R(10,15) 1.4347 estimate D2E/DX2 ! ! R28 R(10,23) 1.4321 estimate D2E/DX2 ! ! R29 R(10,35) 1.098 estimate D2E/DX2 ! ! R30 R(11,36) 0.9354 estimate D2E/DX2 ! ! R31 R(11,37) 0.9352 estimate D2E/DX2 ! ! R32 R(16,38) 0.9813 estimate D2E/DX2 ! ! R33 R(17,39) 0.9797 estimate D2E/DX2 ! ! R34 R(18,26) 1.4416 estimate D2E/DX2 ! ! R35 R(18,40) 0.8806 estimate D2E/DX2 ! ! R36 R(19,26) 1.4432 estimate D2E/DX2 ! ! R37 R(19,41) 0.8789 estimate D2E/DX2 ! ! R38 R(20,27) 1.4417 estimate D2E/DX2 ! ! R39 R(20,42) 0.8804 estimate D2E/DX2 ! ! R40 R(21,26) 1.4409 estimate D2E/DX2 ! ! R41 R(22,27) 1.443 estimate D2E/DX2 ! ! R42 R(24,27) 1.4572 estimate D2E/DX2 ! ! R43 R(25,26) 1.4532 estimate D2E/DX2 ! ! R44 R(25,27) 1.4582 estimate D2E/DX2 ! ! A1 A(12,1,13) 119.8191 estimate D2E/DX2 ! ! A2 A(12,1,28) 120.2887 estimate D2E/DX2 ! ! A3 A(13,1,28) 119.8919 estimate D2E/DX2 ! ! A4 A(14,2,15) 112.1778 estimate D2E/DX2 ! ! A5 A(14,2,29) 122.8229 estimate D2E/DX2 ! ! A6 A(15,2,29) 124.9985 estimate D2E/DX2 ! ! A7 A(7,3,24) 112.5743 estimate D2E/DX2 ! ! A8 A(7,3,30) 107.651 estimate D2E/DX2 ! ! A9 A(7,3,31) 107.5386 estimate D2E/DX2 ! ! A10 A(24,3,30) 110.0276 estimate D2E/DX2 ! ! A11 A(24,3,31) 110.6543 estimate D2E/DX2 ! ! A12 A(30,3,31) 108.2402 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.3831 estimate D2E/DX2 ! ! A14 A(5,4,14) 133.0603 estimate D2E/DX2 ! ! A15 A(6,4,14) 108.5561 estimate D2E/DX2 ! ! A16 A(4,5,11) 122.6242 estimate D2E/DX2 ! ! A17 A(4,5,12) 118.245 estimate D2E/DX2 ! ! A18 A(11,5,12) 119.1302 estimate D2E/DX2 ! ! A19 A(4,6,13) 121.0579 estimate D2E/DX2 ! ! A20 A(4,6,15) 108.0747 estimate D2E/DX2 ! ! A21 A(13,6,15) 130.8674 estimate D2E/DX2 ! ! A22 A(3,7,8) 113.4711 estimate D2E/DX2 ! ! A23 A(3,7,23) 110.7468 estimate D2E/DX2 ! ! A24 A(3,7,32) 108.5805 estimate D2E/DX2 ! ! A25 A(8,7,23) 105.6227 estimate D2E/DX2 ! ! A26 A(8,7,32) 110.6357 estimate D2E/DX2 ! ! A27 A(23,7,32) 107.6215 estimate D2E/DX2 ! ! A28 A(7,8,9) 104.1989 estimate D2E/DX2 ! ! A29 A(7,8,16) 110.7614 estimate D2E/DX2 ! ! A30 A(7,8,33) 112.6415 estimate D2E/DX2 ! ! A31 A(9,8,16) 114.2479 estimate D2E/DX2 ! ! A32 A(9,8,33) 108.8451 estimate D2E/DX2 ! ! A33 A(16,8,33) 106.2917 estimate D2E/DX2 ! ! A34 A(8,9,10) 103.3554 estimate D2E/DX2 ! ! A35 A(8,9,17) 113.6671 estimate D2E/DX2 ! ! A36 A(8,9,34) 109.3781 estimate D2E/DX2 ! ! A37 A(10,9,17) 112.9486 estimate D2E/DX2 ! ! A38 A(10,9,34) 109.685 estimate D2E/DX2 ! ! A39 A(17,9,34) 107.7243 estimate D2E/DX2 ! ! A40 A(9,10,15) 114.3222 estimate D2E/DX2 ! ! A41 A(9,10,23) 103.2748 estimate D2E/DX2 ! ! A42 A(9,10,35) 109.6987 estimate D2E/DX2 ! ! A43 A(15,10,23) 112.2869 estimate D2E/DX2 ! ! A44 A(15,10,35) 109.1724 estimate D2E/DX2 ! ! A45 A(23,10,35) 107.7956 estimate D2E/DX2 ! ! A46 A(5,11,36) 119.8671 estimate D2E/DX2 ! ! A47 A(5,11,37) 120.468 estimate D2E/DX2 ! ! A48 A(36,11,37) 119.6632 estimate D2E/DX2 ! ! A49 A(1,12,5) 122.4126 estimate D2E/DX2 ! ! A50 A(1,13,6) 120.071 estimate D2E/DX2 ! ! A51 A(2,14,4) 105.6244 estimate D2E/DX2 ! ! A52 A(2,15,6) 105.5422 estimate D2E/DX2 ! ! A53 A(2,15,10) 128.2351 estimate D2E/DX2 ! ! A54 A(6,15,10) 126.2224 estimate D2E/DX2 ! ! A55 A(8,16,38) 104.7494 estimate D2E/DX2 ! ! A56 A(9,17,39) 105.4036 estimate D2E/DX2 ! ! A57 A(26,18,40) 120.5229 estimate D2E/DX2 ! ! A58 A(26,19,41) 120.6514 estimate D2E/DX2 ! ! A59 A(27,20,42) 120.0026 estimate D2E/DX2 ! ! A60 A(7,23,10) 107.3438 estimate D2E/DX2 ! ! A61 A(3,24,27) 126.9028 estimate D2E/DX2 ! ! A62 A(26,25,27) 130.0537 estimate D2E/DX2 ! ! A63 A(18,26,19) 107.8737 estimate D2E/DX2 ! ! A64 A(18,26,21) 107.5964 estimate D2E/DX2 ! ! A65 A(18,26,25) 108.8978 estimate D2E/DX2 ! ! A66 A(19,26,21) 109.7095 estimate D2E/DX2 ! ! A67 A(19,26,25) 111.1523 estimate D2E/DX2 ! ! A68 A(21,26,25) 111.474 estimate D2E/DX2 ! ! A69 A(20,27,22) 107.4023 estimate D2E/DX2 ! ! A70 A(20,27,24) 109.4762 estimate D2E/DX2 ! ! A71 A(20,27,25) 111.1977 estimate D2E/DX2 ! ! A72 A(22,27,24) 107.4339 estimate D2E/DX2 ! ! A73 A(22,27,25) 112.8621 estimate D2E/DX2 ! ! A74 A(24,27,25) 108.3683 estimate D2E/DX2 ! ! D1 D(13,1,12,5) 0.1758 estimate D2E/DX2 ! ! D2 D(28,1,12,5) 179.9955 estimate D2E/DX2 ! ! D3 D(12,1,13,6) -0.5285 estimate D2E/DX2 ! ! D4 D(28,1,13,6) 179.6511 estimate D2E/DX2 ! ! D5 D(15,2,14,4) -0.735 estimate D2E/DX2 ! ! D6 D(29,2,14,4) 179.5908 estimate D2E/DX2 ! ! D7 D(14,2,15,6) 1.4671 estimate D2E/DX2 ! ! D8 D(14,2,15,10) -178.3395 estimate D2E/DX2 ! ! D9 D(29,2,15,6) -178.8671 estimate D2E/DX2 ! ! D10 D(29,2,15,10) 1.3264 estimate D2E/DX2 ! ! D11 D(24,3,7,8) -179.6728 estimate D2E/DX2 ! ! D12 D(24,3,7,23) 61.7442 estimate D2E/DX2 ! ! D13 D(24,3,7,32) -56.2161 estimate D2E/DX2 ! ! D14 D(30,3,7,8) -58.24 estimate D2E/DX2 ! ! D15 D(30,3,7,23) -176.823 estimate D2E/DX2 ! ! D16 D(30,3,7,32) 65.2167 estimate D2E/DX2 ! ! D17 D(31,3,7,8) 58.186 estimate D2E/DX2 ! ! D18 D(31,3,7,23) -60.397 estimate D2E/DX2 ! ! D19 D(31,3,7,32) -178.3573 estimate D2E/DX2 ! ! D20 D(7,3,24,27) -175.199 estimate D2E/DX2 ! ! D21 D(30,3,24,27) 64.7312 estimate D2E/DX2 ! ! D22 D(31,3,24,27) -54.8355 estimate D2E/DX2 ! ! D23 D(6,4,5,11) 178.4644 estimate D2E/DX2 ! ! D24 D(6,4,5,12) -1.2347 estimate D2E/DX2 ! ! D25 D(14,4,5,11) -1.8172 estimate D2E/DX2 ! ! D26 D(14,4,5,12) 178.4837 estimate D2E/DX2 ! ! D27 D(5,4,6,13) 0.9184 estimate D2E/DX2 ! ! D28 D(5,4,6,15) -179.0252 estimate D2E/DX2 ! ! D29 D(14,4,6,13) -178.8646 estimate D2E/DX2 ! ! D30 D(14,4,6,15) 1.1918 estimate D2E/DX2 ! ! D31 D(5,4,14,2) 179.9776 estimate D2E/DX2 ! ! D32 D(6,4,14,2) -0.2837 estimate D2E/DX2 ! ! D33 D(4,5,11,36) 173.983 estimate D2E/DX2 ! ! D34 D(4,5,11,37) -6.4857 estimate D2E/DX2 ! ! D35 D(12,5,11,36) -6.3205 estimate D2E/DX2 ! ! D36 D(12,5,11,37) 173.2108 estimate D2E/DX2 ! ! D37 D(4,5,12,1) 0.7162 estimate D2E/DX2 ! ! D38 D(11,5,12,1) -178.9937 estimate D2E/DX2 ! ! D39 D(4,6,13,1) -0.0329 estimate D2E/DX2 ! ! D40 D(15,6,13,1) 179.8962 estimate D2E/DX2 ! ! D41 D(4,6,15,2) -1.5721 estimate D2E/DX2 ! ! D42 D(4,6,15,10) 178.2395 estimate D2E/DX2 ! ! D43 D(13,6,15,2) 178.4917 estimate D2E/DX2 ! ! D44 D(13,6,15,10) -1.6967 estimate D2E/DX2 ! ! D45 D(3,7,8,9) -131.7082 estimate D2E/DX2 ! ! D46 D(3,7,8,16) 104.996 estimate D2E/DX2 ! ! D47 D(3,7,8,33) -13.8977 estimate D2E/DX2 ! ! D48 D(23,7,8,9) -10.213 estimate D2E/DX2 ! ! D49 D(23,7,8,16) -133.5089 estimate D2E/DX2 ! ! D50 D(23,7,8,33) 107.5975 estimate D2E/DX2 ! ! D51 D(32,7,8,9) 105.9674 estimate D2E/DX2 ! ! D52 D(32,7,8,16) -17.3285 estimate D2E/DX2 ! ! D53 D(32,7,8,33) -136.2221 estimate D2E/DX2 ! ! D54 D(3,7,23,10) 156.0942 estimate D2E/DX2 ! ! D55 D(8,7,23,10) 32.8528 estimate D2E/DX2 ! ! D56 D(32,7,23,10) -85.3623 estimate D2E/DX2 ! ! D57 D(7,8,9,10) -13.8006 estimate D2E/DX2 ! ! D58 D(7,8,9,17) -136.5929 estimate D2E/DX2 ! ! D59 D(7,8,9,34) 102.9755 estimate D2E/DX2 ! ! D60 D(16,8,9,10) 107.1964 estimate D2E/DX2 ! ! D61 D(16,8,9,17) -15.596 estimate D2E/DX2 ! ! D62 D(16,8,9,34) -136.0275 estimate D2E/DX2 ! ! D63 D(33,8,9,10) -134.1946 estimate D2E/DX2 ! ! D64 D(33,8,9,17) 103.0131 estimate D2E/DX2 ! ! D65 D(33,8,9,34) -17.4185 estimate D2E/DX2 ! ! D66 D(7,8,16,38) -60.8051 estimate D2E/DX2 ! ! D67 D(9,8,16,38) -178.0926 estimate D2E/DX2 ! ! D68 D(33,8,16,38) 61.8593 estimate D2E/DX2 ! ! D69 D(8,9,10,15) 155.5654 estimate D2E/DX2 ! ! D70 D(8,9,10,23) 33.2727 estimate D2E/DX2 ! ! D71 D(8,9,10,35) -81.4356 estimate D2E/DX2 ! ! D72 D(17,9,10,15) -81.1662 estimate D2E/DX2 ! ! D73 D(17,9,10,23) 156.5412 estimate D2E/DX2 ! ! D74 D(17,9,10,35) 41.8329 estimate D2E/DX2 ! ! D75 D(34,9,10,15) 39.0061 estimate D2E/DX2 ! ! D76 D(34,9,10,23) -83.2866 estimate D2E/DX2 ! ! D77 D(34,9,10,35) 162.0051 estimate D2E/DX2 ! ! D78 D(8,9,17,39) 179.0883 estimate D2E/DX2 ! ! D79 D(10,9,17,39) 61.7364 estimate D2E/DX2 ! ! D80 D(34,9,17,39) -59.5526 estimate D2E/DX2 ! ! D81 D(9,10,15,2) -85.0295 estimate D2E/DX2 ! ! D82 D(9,10,15,6) 95.2015 estimate D2E/DX2 ! ! D83 D(23,10,15,2) 32.2017 estimate D2E/DX2 ! ! D84 D(23,10,15,6) -147.5672 estimate D2E/DX2 ! ! D85 D(35,10,15,2) 151.687 estimate D2E/DX2 ! ! D86 D(35,10,15,6) -28.082 estimate D2E/DX2 ! ! D87 D(9,10,23,7) -41.8384 estimate D2E/DX2 ! ! D88 D(15,10,23,7) -165.4829 estimate D2E/DX2 ! ! D89 D(35,10,23,7) 74.231 estimate D2E/DX2 ! ! D90 D(40,18,26,19) -55.1016 estimate D2E/DX2 ! ! D91 D(40,18,26,21) -173.3974 estimate D2E/DX2 ! ! D92 D(40,18,26,25) 65.6386 estimate D2E/DX2 ! ! D93 D(41,19,26,18) -73.6074 estimate D2E/DX2 ! ! D94 D(41,19,26,21) 43.3246 estimate D2E/DX2 ! ! D95 D(41,19,26,25) 167.0741 estimate D2E/DX2 ! ! D96 D(42,20,27,22) 40.7053 estimate D2E/DX2 ! ! D97 D(42,20,27,24) -75.6461 estimate D2E/DX2 ! ! D98 D(42,20,27,25) 164.6404 estimate D2E/DX2 ! ! D99 D(3,24,27,20) -177.7468 estimate D2E/DX2 ! ! D100 D(3,24,27,22) 65.9218 estimate D2E/DX2 ! ! D101 D(3,24,27,25) -56.3106 estimate D2E/DX2 ! ! D102 D(27,25,26,18) -176.4448 estimate D2E/DX2 ! ! D103 D(27,25,26,19) -57.7401 estimate D2E/DX2 ! ! D104 D(27,25,26,21) 64.9979 estimate D2E/DX2 ! ! D105 D(26,25,27,20) -73.1632 estimate D2E/DX2 ! ! D106 D(26,25,27,22) 47.611 estimate D2E/DX2 ! ! D107 D(26,25,27,24) 166.4666 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 235 maximum allowed number of steps= 252. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442883 0.000000 3 C 8.060933 5.011828 0.000000 4 C 2.757907 2.139775 6.870860 0.000000 5 C 2.384980 3.535658 8.235060 1.407925 0.000000 6 C 2.352831 2.146623 6.012823 1.395310 2.407663 7 C 6.657572 4.218553 1.543463 5.800216 7.100246 8 C 6.488785 4.451371 2.587494 5.860603 7.103179 9 C 5.148654 3.359220 3.678400 4.496982 5.687663 10 C 4.431492 2.507202 3.653207 3.613615 4.854038 11 N 3.562107 4.287803 9.197765 2.383442 1.308486 12 N 1.360817 4.443180 8.712565 2.376294 1.360645 13 N 1.358618 3.486154 6.714084 2.396443 2.765896 14 N 4.074802 1.346048 6.346620 1.339884 2.520628 15 N 3.649403 1.351770 4.735913 2.217583 3.534290 16 O 6.903362 5.663935 3.449327 6.799421 7.922350 17 O 4.715067 4.227660 4.942331 4.768410 5.709380 18 O 12.906569 9.707065 4.888972 11.676344 13.053408 19 O 12.514476 8.752743 4.665448 10.844056 12.240609 20 O 10.171197 6.940850 3.665492 8.722145 9.997419 21 O 12.980555 9.584953 5.332936 11.534518 12.878079 22 O 9.961072 6.084464 3.017053 8.134255 9.503029 23 O 5.687416 2.902242 2.449077 4.512936 5.839998 24 O 8.494819 5.368872 1.341113 7.209331 8.550440 25 O 10.827419 7.559932 2.971222 9.501148 10.864531 26 P 12.236259 8.805644 4.304654 10.807787 12.184651 27 P 9.818910 6.403570 2.503789 8.333230 9.682140 28 H 1.019905 5.404767 8.686962 3.777795 3.301800 29 H 5.456467 1.022607 4.504099 3.119992 4.489629 30 H 8.792790 5.989599 1.095173 7.794915 9.141708 31 H 8.185688 4.706516 1.095684 6.711273 8.109670 32 H 6.732773 4.893072 2.159720 6.234513 7.445564 33 H 7.303074 4.863681 2.634714 6.443796 7.722830 34 H 5.491240 3.081942 3.954610 4.406439 5.636201 35 H 4.107260 3.326936 4.132936 3.949369 5.003621 36 H 3.824489 5.201407 10.080001 3.224181 1.950967 37 H 4.329472 4.118240 9.093241 2.572322 1.956449 38 H 7.800935 6.305171 3.179299 7.595271 8.765184 39 H 3.961685 3.866794 5.596230 4.060969 4.890720 40 H 12.767852 9.610160 4.754252 11.580650 12.963191 41 H 13.343226 9.501997 5.537935 11.606880 13.001303 42 H 9.917835 6.630991 4.052788 8.356191 9.594702 6 7 8 9 10 6 C 0.000000 7 C 4.764140 0.000000 8 C 4.753931 1.551075 0.000000 9 C 3.409323 2.441095 1.542522 0.000000 10 C 2.478799 2.307267 2.418947 1.540765 0.000000 11 N 3.624349 8.173783 8.222298 6.810582 5.989578 12 N 2.715400 7.421753 7.325196 5.912345 5.137688 13 N 1.357226 5.302561 5.155653 3.853737 3.083005 14 N 2.220831 5.527964 5.706739 4.473596 3.630704 15 N 1.344225 3.594072 3.704619 2.500623 1.434675 16 O 5.551218 2.451436 1.426542 2.494353 3.356141 17 O 3.589601 3.612103 2.485697 1.425970 2.473996 18 O 10.886631 6.285372 6.995179 8.375222 8.529261 19 O 10.299503 6.208743 6.984000 8.102988 8.167584 20 O 8.164080 4.708634 6.136590 6.970785 6.314442 21 O 10.911600 6.743142 7.831853 9.009089 8.782342 22 O 7.712326 4.340073 5.435267 6.180316 5.852412 23 O 3.611418 1.431791 2.377393 2.332004 1.432110 24 O 6.449775 2.402102 3.773952 4.697549 4.278387 25 O 8.768949 4.401547 5.440339 6.645782 6.520628 26 P 10.133661 5.786551 6.703971 7.937293 7.901983 27 P 7.709986 3.819316 5.082496 6.033382 5.648244 28 H 3.274994 7.223394 6.990077 5.718879 5.094503 29 H 3.135476 4.010253 4.353573 3.521823 2.841047 30 H 6.851099 2.146340 2.786906 4.164593 4.406771 31 H 6.004659 2.145239 2.784905 3.655867 3.798511 32 H 5.091604 1.096902 2.192771 3.081955 2.744083 33 H 5.470261 2.216084 1.094558 2.160592 3.249120 34 H 3.593633 3.041808 2.167738 1.094948 2.170123 35 H 2.640654 2.645764 2.828255 2.172560 1.097987 36 H 4.357295 9.010503 9.014314 7.575490 6.787781 37 H 3.943373 8.199739 8.325354 6.963588 6.126308 38 H 6.372470 2.572403 1.926316 3.298751 4.047023 39 H 2.978507 4.259003 3.297187 1.932716 2.620336 40 H 10.759022 6.114393 6.640475 8.054281 8.362944 41 H 11.108096 7.081360 7.833567 8.938137 9.012950 42 H 7.911423 4.950869 6.417811 7.077610 6.275521 11 12 13 14 15 11 N 0.000000 12 N 2.301490 0.000000 13 N 4.073305 2.352950 0.000000 14 N 3.030873 3.679981 3.504051 0.000000 15 N 4.600532 4.043287 2.456923 2.238932 0.000000 16 O 9.124026 7.922546 5.629943 6.851532 4.714662 17 O 6.900727 5.644829 3.572950 5.083863 3.182707 18 O 13.936835 13.574568 11.561288 11.001009 9.602232 19 O 12.957428 12.968541 11.203159 9.955395 8.967451 20 O 10.739281 10.620491 8.961836 8.032984 7.007085 21 O 13.639577 13.506019 11.694081 10.769196 9.654478 22 O 10.167320 10.294135 8.713543 7.220872 6.418783 23 O 6.855492 6.288417 4.367564 4.184114 2.380679 24 O 9.447156 9.078346 7.191295 6.631284 5.209725 25 O 11.720844 11.423914 9.506934 8.824294 7.495049 26 P 12.991179 12.797801 10.914596 10.050116 8.837462 27 P 10.476716 10.312527 8.538597 7.609288 6.451628 28 H 4.371998 2.071721 2.065715 5.092681 4.505056 29 H 5.116323 5.454949 4.448246 2.085616 2.111561 30 H 10.150277 9.537591 7.435247 7.333328 5.612106 31 H 8.985607 8.715109 6.858330 6.027790 4.672558 32 H 8.577377 7.615918 5.410694 6.131468 4.088608 33 H 8.766925 8.049754 5.992245 6.128262 4.356032 34 H 6.631276 6.049194 4.280728 4.159287 2.632444 35 H 6.226706 5.024900 2.779269 4.264063 2.073291 36 H 0.935440 2.468103 4.589170 3.959983 5.431325 37 H 0.935196 3.153288 4.639460 2.781172 4.697661 38 H 9.949566 8.809900 6.508707 7.553386 5.444587 39 H 6.062696 4.809187 2.930951 4.506802 2.862284 40 H 13.871202 13.462641 11.412481 10.924336 9.471429 41 H 13.678061 13.764858 12.039365 10.675294 9.774729 42 H 10.263085 10.273907 8.764065 7.630129 6.803446 16 17 18 19 20 16 O 0.000000 17 O 2.723861 0.000000 18 O 7.242854 9.478832 0.000000 19 O 7.661233 9.385426 2.331955 0.000000 20 O 6.851929 8.265676 4.477147 3.959484 0.000000 21 O 8.317974 10.259543 2.326025 2.358287 3.191200 22 O 6.450736 7.580919 4.399558 2.947411 2.324886 23 O 3.489741 3.592854 7.286152 6.853213 4.900004 24 O 4.557289 5.980321 4.627339 4.316165 2.367066 25 O 5.967024 7.876264 2.355232 2.389160 2.392771 26 P 7.197918 9.166463 1.441611 1.443156 3.267007 27 P 5.856577 7.354645 3.783638 3.152041 1.441737 28 H 7.216416 5.089959 13.480418 13.228097 10.841125 29 H 5.690695 4.622677 9.006115 7.898197 6.326944 30 H 3.266250 5.267330 4.243339 4.452138 4.072407 31 H 3.902409 5.002584 5.137062 4.477693 4.078546 32 H 2.487696 3.977060 6.384783 6.627831 4.732745 33 H 2.027099 3.079206 6.630065 6.504460 6.293733 34 H 3.301662 2.045232 8.549561 8.021435 7.226595 35 H 3.331682 2.618297 8.873911 8.748161 6.601347 36 H 9.851102 7.545096 14.842331 13.888116 11.625752 37 H 9.337917 7.219936 13.725089 12.608359 10.467978 38 H 0.981275 3.689968 6.418700 7.041569 6.459116 39 H 3.686497 0.979717 10.267409 10.024735 8.771626 40 H 6.837042 9.102926 0.880579 2.589773 4.993082 41 H 8.509813 10.222658 2.704562 0.878876 4.601555 42 H 7.236216 8.391961 5.304194 4.544896 0.880410 21 22 23 24 25 21 O 0.000000 22 O 3.738242 0.000000 23 O 7.388969 4.474510 0.000000 24 O 4.514290 2.337841 2.887579 0.000000 25 O 2.391895 2.417324 5.176869 2.364118 0.000000 26 P 1.440910 3.120410 6.561501 3.778662 1.453216 27 P 3.209308 1.442951 4.230170 1.457206 1.458211 28 H 13.622598 10.741183 6.377598 9.140831 11.452030 29 H 8.845131 5.242924 2.778516 4.826823 6.884608 30 H 5.121037 3.540859 3.368935 2.000999 2.746309 31 H 5.583292 2.753182 2.677806 2.008913 3.325099 32 H 6.809529 4.880788 2.050393 2.642000 4.552884 33 H 7.643496 5.244906 3.053589 3.957769 5.281709 34 H 9.172423 6.100604 2.771338 5.005311 6.851634 35 H 9.127365 6.491705 2.053694 4.646366 6.889705 36 H 14.549756 11.096215 7.713406 10.337075 12.625624 37 H 13.339504 9.801176 6.839295 9.287880 11.501883 38 H 7.629920 6.140560 3.864256 4.251647 5.334486 39 H 10.926615 8.042480 3.928351 6.556454 8.563675 40 H 3.151954 4.627915 7.198782 4.739737 2.678171 41 H 2.563284 3.637972 7.698108 5.168177 3.200186 42 H 3.877253 2.497590 4.885649 2.748814 3.198943 26 27 28 29 30 26 P 0.000000 27 P 2.639226 0.000000 28 H 12.878397 10.503425 0.000000 29 H 8.054806 5.720161 6.407272 0.000000 30 H 3.968286 2.847300 9.346254 5.510423 0.000000 31 H 4.467027 2.793980 8.889901 4.044235 1.775135 32 H 5.976169 4.065868 7.185733 4.820166 2.492252 33 H 6.399805 5.070493 7.847694 4.589272 2.665404 34 H 8.052205 6.205307 6.163318 3.091252 4.496406 35 H 8.317242 6.072622 4.607537 3.801070 4.772556 36 H 13.907460 11.384767 4.474212 6.044675 11.017389 37 H 12.719129 10.220343 5.202313 4.813425 10.084500 38 H 6.498079 5.431980 8.119682 6.212732 2.709672 39 H 9.865801 7.919882 4.387941 4.419294 6.044012 40 H 2.035467 4.090300 13.328816 8.918847 3.990532 41 H 2.036754 3.944793 14.071513 8.618090 5.318101 42 H 4.029609 2.030553 10.623864 6.023268 4.635891 31 32 33 34 35 31 H 0.000000 32 H 3.047390 0.000000 33 H 2.496466 3.022698 0.000000 34 H 3.616475 3.897227 2.280993 0.000000 35 H 4.519608 2.632052 3.840423 3.058710 0.000000 36 H 9.888424 9.373605 9.578906 7.422294 6.948428 37 H 8.804091 8.678462 8.796880 6.683560 6.490362 38 H 3.745740 2.501468 2.235577 4.008577 4.040479 39 H 5.571576 4.660906 3.850249 2.249457 2.807238 40 H 4.937474 6.275767 6.181929 8.198124 8.735841 41 H 5.307529 7.505911 7.316037 8.814833 9.612000 42 H 4.371009 5.019748 6.626368 7.292677 6.585167 36 37 38 39 40 36 H 0.000000 37 H 1.617262 0.000000 38 H 10.702659 10.119218 0.000000 39 H 6.668582 6.425272 4.649345 0.000000 40 H 14.772410 13.681429 5.994823 9.916988 0.000000 41 H 14.611525 13.294628 7.878339 10.852905 3.000080 42 H 11.143366 9.951739 6.945754 8.809942 5.813170 41 42 41 H 0.000000 42 H 5.139898 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.370527 0.535166 -1.229008 2 6 0 -2.937703 -1.228389 0.972084 3 6 0 1.574401 0.776532 0.112069 4 6 0 -4.987130 -1.247064 0.357157 5 6 0 -6.352004 -1.456723 0.082541 6 6 0 -4.360396 -0.135004 -0.206239 7 6 0 0.191009 1.263285 -0.369152 8 6 0 -0.401945 2.400022 0.503813 9 6 0 -1.847748 1.943760 0.788159 10 6 0 -2.063749 0.797577 -0.218601 11 7 0 -7.014040 -2.487191 0.542954 12 7 0 -6.998436 -0.549378 -0.698615 13 7 0 -5.049268 0.737048 -0.985368 14 7 0 -4.088481 -1.916280 1.091916 15 7 0 -3.069952 -0.148404 0.169947 16 8 0 -0.304936 3.655471 -0.166604 17 8 0 -2.812589 2.985854 0.659658 18 8 0 6.454589 1.069432 0.116525 19 8 0 5.782955 -0.689716 1.492141 20 8 0 3.506756 -1.874382 -1.523319 21 8 0 6.496280 -1.101472 -0.717642 22 8 0 3.122565 -1.729353 0.765013 23 8 0 -0.766314 0.199750 -0.319618 24 8 0 2.073130 -0.200850 -0.659019 25 8 0 4.406591 -0.002164 -0.335694 26 15 0 5.767306 -0.197660 0.135552 27 15 0 3.302957 -0.949971 -0.435874 28 1 0 -6.886789 1.195105 -1.810525 29 1 0 -2.072322 -1.510231 1.438353 30 1 0 2.249627 1.638772 0.108207 31 1 0 1.462206 0.433429 1.146581 32 1 0 0.277494 1.583786 -1.414615 33 1 0 0.125012 2.518768 1.455796 34 1 0 -1.911616 1.554442 1.809562 35 1 0 -2.319583 1.212463 -1.202468 36 1 0 -7.937820 -2.545606 0.407805 37 1 0 -6.569228 -3.170315 1.001294 38 1 0 0.657160 3.792230 -0.302873 39 1 0 -3.676848 2.565109 0.849061 40 1 0 6.202322 1.723102 0.649905 41 1 0 6.521706 -1.010548 1.843902 42 1 0 3.028518 -2.612135 -1.569470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4234955 0.0598666 0.0550191 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3041.4466197925 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2098.67131807 A.U. after 15 cycles Convg = 0.3752D-08 -V/T = 2.0051 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.23362 -77.22827 -19.24406 -19.20782 -19.20629 Alpha occ. eigenvalues -- -19.19591 -19.19301 -19.18546 -19.16977 -19.16166 Alpha occ. eigenvalues -- -19.06216 -19.05921 -14.41758 -14.35247 -14.32854 Alpha occ. eigenvalues -- -14.32060 -14.31620 -10.30134 -10.28468 -10.27421 Alpha occ. eigenvalues -- -10.27203 -10.26984 -10.26508 -10.25703 -10.25614 Alpha occ. eigenvalues -- -10.24785 -10.20907 -6.69400 -6.68993 -4.85811 Alpha occ. eigenvalues -- -4.85661 -4.85391 -4.85350 -4.85280 -4.84907 Alpha occ. eigenvalues -- -1.23434 -1.17812 -1.13967 -1.12192 -1.11510 Alpha occ. eigenvalues -- -1.08908 -1.05193 -1.04249 -1.02765 -0.98681 Alpha occ. eigenvalues -- -0.95123 -0.94181 -0.93688 -0.91139 -0.84736 Alpha occ. eigenvalues -- -0.81993 -0.78699 -0.77357 -0.76729 -0.73585 Alpha occ. eigenvalues -- -0.68778 -0.68012 -0.66936 -0.66425 -0.65669 Alpha occ. eigenvalues -- -0.65302 -0.61772 -0.60940 -0.60070 -0.58414 Alpha occ. eigenvalues -- -0.57640 -0.55596 -0.54630 -0.53676 -0.53207 Alpha occ. eigenvalues -- -0.51646 -0.51035 -0.50564 -0.49894 -0.48548 Alpha occ. eigenvalues -- -0.48231 -0.47912 -0.47179 -0.46730 -0.46240 Alpha occ. eigenvalues -- -0.45771 -0.45146 -0.44633 -0.44106 -0.43601 Alpha occ. eigenvalues -- -0.41683 -0.41499 -0.40240 -0.39362 -0.38973 Alpha occ. eigenvalues -- -0.38269 -0.37044 -0.36428 -0.35314 -0.34518 Alpha occ. eigenvalues -- -0.34197 -0.33521 -0.30987 -0.30329 -0.29911 Alpha occ. eigenvalues -- -0.28805 -0.27552 -0.27498 -0.26992 -0.26887 Alpha occ. eigenvalues -- -0.26375 -0.26218 -0.25987 -0.22748 -0.21469 Alpha virt. eigenvalues -- -0.02630 0.00300 0.01957 0.02718 0.03644 Alpha virt. eigenvalues -- 0.05962 0.06697 0.07627 0.08396 0.09209 Alpha virt. eigenvalues -- 0.10261 0.10476 0.10797 0.12522 0.13585 Alpha virt. eigenvalues -- 0.14281 0.14391 0.14768 0.15026 0.15947 Alpha virt. eigenvalues -- 0.16095 0.16821 0.17113 0.17757 0.18003 Alpha virt. eigenvalues -- 0.18890 0.19987 0.20181 0.21372 0.21764 Alpha virt. eigenvalues -- 0.22702 0.23141 0.23500 0.23938 0.24525 Alpha virt. eigenvalues -- 0.25692 0.27305 0.28009 0.28525 0.29128 Alpha virt. eigenvalues -- 0.30523 0.32460 0.33169 0.34156 0.35436 Alpha virt. eigenvalues -- 0.36470 0.37784 0.37933 0.39409 0.39919 Alpha virt. eigenvalues -- 0.40388 0.43323 0.43487 0.45166 0.46100 Alpha virt. eigenvalues -- 0.46954 0.49067 0.50368 0.51774 0.52616 Alpha virt. eigenvalues -- 0.53385 0.54275 0.55769 0.56311 0.56904 Alpha virt. eigenvalues -- 0.57087 0.58599 0.58966 0.59176 0.59451 Alpha virt. eigenvalues -- 0.60406 0.61222 0.62086 0.62475 0.63298 Alpha virt. eigenvalues -- 0.63785 0.65485 0.65877 0.66438 0.66711 Alpha virt. eigenvalues -- 0.68239 0.69490 0.69792 0.70099 0.71091 Alpha virt. eigenvalues -- 0.73421 0.73789 0.74415 0.76213 0.76833 Alpha virt. eigenvalues -- 0.77477 0.78249 0.79086 0.79508 0.80096 Alpha virt. eigenvalues -- 0.81145 0.81230 0.82679 0.83317 0.83569 Alpha virt. eigenvalues -- 0.84178 0.84643 0.85507 0.85848 0.87483 Alpha virt. eigenvalues -- 0.87637 0.88054 0.88808 0.89554 0.90410 Alpha virt. eigenvalues -- 0.90823 0.91155 0.91915 0.92842 0.93238 Alpha virt. eigenvalues -- 0.93885 0.94987 0.95670 0.96032 0.96841 Alpha virt. eigenvalues -- 0.97805 0.98077 0.98313 0.99130 0.99543 Alpha virt. eigenvalues -- 1.00125 1.02397 1.03011 1.03676 1.04155 Alpha virt. eigenvalues -- 1.05673 1.05769 1.06223 1.06899 1.07817 Alpha virt. eigenvalues -- 1.08634 1.09660 1.10308 1.12397 1.13294 Alpha virt. eigenvalues -- 1.14682 1.15265 1.16076 1.16968 1.18342 Alpha virt. eigenvalues -- 1.20041 1.20903 1.21365 1.22078 1.23334 Alpha virt. eigenvalues -- 1.25335 1.26000 1.27407 1.27836 1.27858 Alpha virt. eigenvalues -- 1.29285 1.29474 1.30902 1.31612 1.32260 Alpha virt. eigenvalues -- 1.32676 1.33557 1.34706 1.35049 1.35529 Alpha virt. eigenvalues -- 1.36260 1.37694 1.37926 1.38857 1.39591 Alpha virt. eigenvalues -- 1.40377 1.42502 1.44022 1.45368 1.46929 Alpha virt. eigenvalues -- 1.47523 1.47601 1.49572 1.53437 1.53732 Alpha virt. eigenvalues -- 1.55160 1.57796 1.58501 1.59770 1.60612 Alpha virt. eigenvalues -- 1.61114 1.62197 1.64383 1.65227 1.66082 Alpha virt. eigenvalues -- 1.66911 1.67745 1.68348 1.70353 1.71361 Alpha virt. eigenvalues -- 1.71559 1.72165 1.72730 1.73343 1.74993 Alpha virt. eigenvalues -- 1.75298 1.76724 1.77031 1.78544 1.79707 Alpha virt. eigenvalues -- 1.80970 1.81960 1.82401 1.83784 1.84738 Alpha virt. eigenvalues -- 1.85611 1.85758 1.87294 1.88224 1.88989 Alpha virt. eigenvalues -- 1.90381 1.90717 1.91198 1.91634 1.93443 Alpha virt. eigenvalues -- 1.94088 1.94750 1.96080 1.96767 1.98313 Alpha virt. eigenvalues -- 2.01163 2.02742 2.03493 2.05155 2.06430 Alpha virt. eigenvalues -- 2.07175 2.08050 2.09179 2.11300 2.12436 Alpha virt. eigenvalues -- 2.14086 2.15313 2.15575 2.15994 2.17999 Alpha virt. eigenvalues -- 2.19415 2.20359 2.21796 2.22072 2.23135 Alpha virt. eigenvalues -- 2.23472 2.23830 2.24821 2.25323 2.26794 Alpha virt. eigenvalues -- 2.28819 2.30916 2.32578 2.33561 2.33863 Alpha virt. eigenvalues -- 2.35300 2.36804 2.37880 2.38698 2.40164 Alpha virt. eigenvalues -- 2.43590 2.44444 2.46521 2.46926 2.47156 Alpha virt. eigenvalues -- 2.49980 2.50517 2.51046 2.53085 2.54219 Alpha virt. eigenvalues -- 2.55238 2.58092 2.59266 2.59867 2.61273 Alpha virt. eigenvalues -- 2.62367 2.64913 2.66686 2.67354 2.68964 Alpha virt. eigenvalues -- 2.70360 2.70877 2.73050 2.74717 2.76814 Alpha virt. eigenvalues -- 2.77596 2.78316 2.79385 2.81382 2.82209 Alpha virt. eigenvalues -- 2.83734 2.85514 2.88213 2.88605 2.90447 Alpha virt. eigenvalues -- 2.93678 2.96624 2.98700 2.99218 3.00934 Alpha virt. eigenvalues -- 3.03166 3.04250 3.08564 3.24098 3.34187 Alpha virt. eigenvalues -- 3.38603 3.46054 3.48586 3.68139 3.69023 Alpha virt. eigenvalues -- 3.76164 3.81620 3.89401 3.90205 3.94004 Alpha virt. eigenvalues -- 4.00140 4.01817 4.04423 4.07860 4.08008 Alpha virt. eigenvalues -- 4.14379 4.15017 4.19118 4.24082 4.25988 Alpha virt. eigenvalues -- 4.30108 4.34692 4.41279 4.46699 4.47462 Alpha virt. eigenvalues -- 4.58317 4.71769 4.76573 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.179531 2 C 0.200410 3 C -0.060984 4 C 0.222995 5 C 0.477389 6 C 0.495387 7 C 0.116109 8 C 0.069753 9 C 0.114213 10 C 0.263394 11 N -0.728099 12 N -0.537604 13 N -0.550969 14 N -0.546778 15 N -0.493135 16 O -0.603201 17 O -0.607009 18 O -0.473498 19 O -0.506748 20 O -0.484601 21 O -0.567068 22 O -0.594201 23 O -0.522153 24 O -0.347128 25 O -0.338455 26 P 0.823883 27 P 0.883305 28 H 0.164671 29 H 0.182029 30 H 0.128060 31 H 0.180110 32 H 0.156432 33 H 0.137799 34 H 0.140417 35 H 0.191669 36 H 0.342228 37 H 0.352237 38 H 0.390385 39 H 0.407618 40 H 0.426738 41 H 0.454534 42 H 0.460334 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344202 2 C 0.382439 3 C 0.247187 4 C 0.222995 5 C 0.477389 6 C 0.495387 7 C 0.272541 8 C 0.207552 9 C 0.254629 10 C 0.455063 11 N -0.033633 12 N -0.537604 13 N -0.550969 14 N -0.546778 15 N -0.493135 16 O -0.212816 17 O -0.199391 18 O -0.046760 19 O -0.052214 20 O -0.024267 21 O -0.567068 22 O -0.594201 23 O -0.522153 24 O -0.347128 25 O -0.338455 26 P 0.823883 27 P 0.883305 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 17752.2908 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2618 Y= 2.5945 Z= 3.3150 Tot= 4.2178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.193934751 RMS 0.036153707 Step number 1 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00300 0.00973 0.01233 0.01341 Eigenvalues --- 0.01348 0.01828 0.02099 0.02167 0.02224 Eigenvalues --- 0.02226 0.02269 0.02311 0.02355 0.02387 Eigenvalues --- 0.02399 0.02471 0.02902 0.02903 0.03024 Eigenvalues --- 0.03604 0.04188 0.04836 0.04984 0.04990 Eigenvalues --- 0.05207 0.05277 0.05288 0.05302 0.05355 Eigenvalues --- 0.05488 0.05506 0.05508 0.05824 0.06058 Eigenvalues --- 0.06094 0.06332 0.07801 0.08566 0.10566 Eigenvalues --- 0.11737 0.13088 0.13284 0.13467 0.14058 Eigenvalues --- 0.14798 0.14814 0.15355 0.15813 0.15838 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16780 Eigenvalues --- 0.19030 0.20218 0.22108 0.22434 0.22452 Eigenvalues --- 0.22610 0.22673 0.23226 0.23654 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25861 0.27207 0.28016 0.28214 Eigenvalues --- 0.33906 0.34027 0.34164 0.34222 0.34247 Eigenvalues --- 0.34291 0.38291 0.38504 0.39830 0.40325 Eigenvalues --- 0.41490 0.41574 0.43138 0.43925 0.44353 Eigenvalues --- 0.49445 0.50211 0.50974 0.51138 0.51440 Eigenvalues --- 0.51905 0.52943 0.53297 0.55738 0.56645 Eigenvalues --- 0.56956 0.61110 0.61170 0.64890 0.76771 Eigenvalues --- 0.76827 0.77338 0.92364 0.92792 0.94518 Eigenvalues --- 0.99062 0.99157 0.99726 0.99785 1.00116 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.265D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.027D+00. Angle between NR and scaled steps= 42.99 degrees. Angle between quadratic step and forces= 9.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04838622 RMS(Int)= 0.00036199 Iteration 2 RMS(Cart)= 0.00121466 RMS(Int)= 0.00006520 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00006520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57157 -0.01235 0.00000 -0.00828 -0.00825 2.56332 R2 2.56742 -0.02693 0.00000 -0.01764 -0.01761 2.54981 R3 1.92734 0.05342 0.00000 0.03631 0.03631 1.96366 R4 2.54366 -0.02547 0.00000 -0.01640 -0.01641 2.52725 R5 2.55447 0.03390 0.00000 0.02139 0.02139 2.57586 R6 1.93245 0.04851 0.00000 0.03307 0.03307 1.96552 R7 2.91672 -0.01139 0.00000 -0.00870 -0.00870 2.90802 R8 2.53434 0.06264 0.00000 0.03922 0.03922 2.57356 R9 2.06958 0.00484 0.00000 0.00353 0.00353 2.07311 R10 2.07054 0.00247 0.00000 0.00181 0.00181 2.07235 R11 2.66059 0.00413 0.00000 0.00321 0.00317 2.66376 R12 2.63675 0.00453 0.00000 0.00370 0.00368 2.64044 R13 2.53201 0.03878 0.00000 0.02417 0.02417 2.55618 R14 2.47268 0.04928 0.00000 0.02939 0.02939 2.50207 R15 2.57125 -0.02192 0.00000 -0.01406 -0.01407 2.55718 R16 2.56479 -0.02728 0.00000 -0.01750 -0.01749 2.54729 R17 2.54022 0.02595 0.00000 0.01658 0.01659 2.55680 R18 2.93111 0.00120 0.00000 0.00101 0.00101 2.93212 R19 2.70569 0.00003 0.00000 -0.00008 -0.00008 2.70561 R20 2.07284 0.00210 0.00000 0.00154 0.00154 2.07438 R21 2.91494 -0.00492 0.00000 -0.00357 -0.00357 2.91138 R22 2.69577 0.00012 0.00000 0.00008 0.00008 2.69586 R23 2.06841 0.00369 0.00000 0.00269 0.00269 2.07111 R24 2.91162 0.00022 0.00000 0.00020 0.00020 2.91183 R25 2.69469 -0.00771 0.00000 -0.00534 -0.00534 2.68935 R26 2.06915 0.00294 0.00000 0.00214 0.00214 2.07129 R27 2.71114 0.00374 0.00000 0.00261 0.00261 2.71376 R28 2.70630 -0.00594 0.00000 -0.00435 -0.00434 2.70196 R29 2.07489 -0.00060 0.00000 -0.00044 -0.00044 2.07445 R30 1.76772 0.08450 0.00000 0.05157 0.05157 1.81929 R31 1.76726 0.08465 0.00000 0.05164 0.05164 1.81891 R32 1.85434 -0.01062 0.00000 -0.00690 -0.00690 1.84744 R33 1.85140 -0.00752 0.00000 -0.00488 -0.00488 1.84652 R34 2.72425 0.19393 0.00000 0.09575 0.09575 2.82000 R35 1.66405 0.11979 0.00000 0.06673 0.06673 1.73078 R36 2.72717 0.17666 0.00000 0.08754 0.08754 2.81471 R37 1.66083 0.11631 0.00000 0.06458 0.06458 1.72542 R38 2.72449 0.16745 0.00000 0.08270 0.08270 2.80719 R39 1.66373 0.11426 0.00000 0.06363 0.06363 1.72736 R40 2.72292 0.06125 0.00000 0.03019 0.03019 2.75312 R41 2.72678 0.06954 0.00000 0.03444 0.03444 2.76122 R42 2.75372 0.15930 0.00000 0.08147 0.08147 2.83519 R43 2.74618 0.19237 0.00000 0.09752 0.09752 2.84370 R44 2.75562 0.17992 0.00000 0.09221 0.09221 2.84783 A1 2.09124 0.04532 0.00000 0.03547 0.03553 2.12676 A2 2.09943 -0.02291 0.00000 -0.01794 -0.01797 2.08147 A3 2.09251 -0.02242 0.00000 -0.01753 -0.01756 2.07495 A4 1.95787 0.00490 0.00000 0.00355 0.00353 1.96140 A5 2.14366 0.00262 0.00000 0.00250 0.00250 2.14617 A6 2.18164 -0.00752 0.00000 -0.00605 -0.00604 2.17560 A7 1.96479 -0.00703 0.00000 -0.00564 -0.00564 1.95915 A8 1.87886 -0.00062 0.00000 -0.00064 -0.00064 1.87823 A9 1.87690 0.00488 0.00000 0.00406 0.00406 1.88097 A10 1.92034 0.00415 0.00000 0.00343 0.00343 1.92377 A11 1.93128 -0.00015 0.00000 -0.00027 -0.00027 1.93101 A12 1.88915 -0.00108 0.00000 -0.00082 -0.00082 1.88833 A13 2.06617 -0.01331 0.00000 -0.00970 -0.00977 2.05640 A14 2.32234 -0.00317 0.00000 -0.00313 -0.00309 2.31925 A15 1.89466 0.01649 0.00000 0.01283 0.01286 1.90752 A16 2.14020 0.00078 0.00000 0.00034 0.00036 2.14056 A17 2.06376 -0.00161 0.00000 -0.00072 -0.00076 2.06300 A18 2.07921 0.00083 0.00000 0.00038 0.00041 2.07962 A19 2.11286 0.02825 0.00000 0.02210 0.02207 2.13493 A20 1.88626 -0.02092 0.00000 -0.01579 -0.01577 1.87049 A21 2.28407 -0.00733 0.00000 -0.00630 -0.00630 2.27777 A22 1.98044 -0.00112 0.00000 -0.00084 -0.00083 1.97961 A23 1.93290 -0.00628 0.00000 -0.00531 -0.00531 1.92759 A24 1.89509 0.00452 0.00000 0.00379 0.00378 1.89887 A25 1.84346 0.00731 0.00000 0.00603 0.00603 1.84949 A26 1.93096 -0.00474 0.00000 -0.00411 -0.00411 1.92685 A27 1.87835 0.00020 0.00000 0.00036 0.00037 1.87872 A28 1.81861 -0.00485 0.00000 -0.00396 -0.00396 1.81465 A29 1.93315 0.00766 0.00000 0.00647 0.00645 1.93960 A30 1.96597 -0.00254 0.00000 -0.00234 -0.00235 1.96362 A31 1.99400 -0.00634 0.00000 -0.00567 -0.00566 1.98834 A32 1.89970 0.00219 0.00000 0.00174 0.00173 1.90144 A33 1.85514 0.00349 0.00000 0.00342 0.00342 1.85856 A34 1.80389 -0.00066 0.00000 -0.00060 -0.00060 1.80329 A35 1.98386 -0.00421 0.00000 -0.00357 -0.00357 1.98029 A36 1.90901 -0.00080 0.00000 -0.00089 -0.00089 1.90812 A37 1.97132 0.00429 0.00000 0.00354 0.00355 1.97487 A38 1.91436 -0.00368 0.00000 -0.00314 -0.00315 1.91121 A39 1.88014 0.00457 0.00000 0.00422 0.00422 1.88436 A40 1.99530 0.00424 0.00000 0.00351 0.00353 1.99882 A41 1.80249 0.00596 0.00000 0.00480 0.00481 1.80729 A42 1.91460 -0.00338 0.00000 -0.00273 -0.00274 1.91187 A43 1.95978 -0.01201 0.00000 -0.01011 -0.01011 1.94966 A44 1.90542 -0.00017 0.00000 -0.00030 -0.00030 1.90512 A45 1.88139 0.00575 0.00000 0.00518 0.00518 1.88656 A46 2.09208 -0.00138 0.00000 -0.00116 -0.00116 2.09092 A47 2.10256 0.00021 0.00000 0.00017 0.00017 2.10274 A48 2.08852 0.00117 0.00000 0.00099 0.00099 2.08950 A49 2.13650 -0.01704 0.00000 -0.01383 -0.01380 2.12270 A50 2.09563 -0.04162 0.00000 -0.03332 -0.03326 2.06238 A51 1.84349 -0.00694 0.00000 -0.00593 -0.00596 1.83754 A52 1.84206 0.00651 0.00000 0.00538 0.00538 1.84744 A53 2.23813 -0.00337 0.00000 -0.00278 -0.00278 2.23535 A54 2.20300 -0.00314 0.00000 -0.00260 -0.00260 2.20040 A55 1.82822 0.00704 0.00000 0.00593 0.00593 1.83415 A56 1.83964 0.00617 0.00000 0.00520 0.00520 1.84484 A57 2.10352 0.01227 0.00000 0.01033 0.01033 2.11386 A58 2.10576 -0.00292 0.00000 -0.00246 -0.00246 2.10330 A59 2.09444 -0.00300 0.00000 -0.00252 -0.00252 2.09192 A60 1.87350 -0.00958 0.00000 -0.00783 -0.00783 1.86568 A61 2.21487 0.00653 0.00000 0.00511 0.00511 2.21999 A62 2.26986 0.03643 0.00000 0.02852 0.02852 2.29838 A63 1.88275 0.00583 0.00000 0.00408 0.00369 1.88645 A64 1.87791 0.01524 0.00000 0.01341 0.01331 1.89122 A65 1.90062 -0.02016 0.00000 -0.01720 -0.01736 1.88326 A66 1.91479 0.02249 0.00000 0.01921 0.01914 1.93394 A67 1.93997 -0.03047 0.00000 -0.02540 -0.02552 1.91446 A68 1.94559 0.00811 0.00000 0.00676 0.00690 1.95248 A69 1.87452 0.03156 0.00000 0.02674 0.02676 1.90129 A70 1.91072 -0.01288 0.00000 -0.01109 -0.01149 1.89923 A71 1.94077 -0.02596 0.00000 -0.02199 -0.02226 1.91850 A72 1.87507 0.02237 0.00000 0.01932 0.01931 1.89438 A73 1.96982 0.00103 0.00000 0.00133 0.00147 1.97128 A74 1.89138 -0.01489 0.00000 -0.01326 -0.01360 1.87778 D1 0.00307 0.00039 0.00000 0.00035 0.00035 0.00341 D2 3.14151 0.00041 0.00000 0.00039 0.00038 -3.14129 D3 -0.00922 0.00016 0.00000 0.00017 0.00017 -0.00906 D4 3.13550 0.00014 0.00000 0.00013 0.00013 3.13563 D5 -0.01283 0.00063 0.00000 0.00060 0.00060 -0.01223 D6 3.13445 0.00071 0.00000 0.00065 0.00064 3.13509 D7 0.02561 -0.00104 0.00000 -0.00103 -0.00103 0.02457 D8 -3.11261 -0.00085 0.00000 -0.00085 -0.00086 -3.11347 D9 -3.12182 -0.00108 0.00000 -0.00104 -0.00104 -3.12286 D10 0.02315 -0.00089 0.00000 -0.00086 -0.00087 0.02228 D11 -3.13588 0.00230 0.00000 0.00195 0.00194 -3.13394 D12 1.07764 -0.00190 0.00000 -0.00148 -0.00148 1.07616 D13 -0.98116 -0.00123 0.00000 -0.00112 -0.00113 -0.98228 D14 -1.01648 0.00266 0.00000 0.00227 0.00227 -1.01421 D15 -3.08614 -0.00154 0.00000 -0.00116 -0.00116 -3.08730 D16 1.13825 -0.00087 0.00000 -0.00080 -0.00080 1.13744 D17 1.01554 0.00358 0.00000 0.00307 0.00307 1.01861 D18 -1.05413 -0.00062 0.00000 -0.00036 -0.00036 -1.05449 D19 -3.11292 0.00005 0.00000 -0.00000 -0.00000 -3.11292 D20 -3.05780 -0.00093 0.00000 -0.00075 -0.00075 -3.05855 D21 1.12977 0.00165 0.00000 0.00142 0.00143 1.13120 D22 -0.95706 0.00043 0.00000 0.00042 0.00042 -0.95664 D23 3.11479 0.00052 0.00000 0.00047 0.00047 3.11526 D24 -0.02155 0.00012 0.00000 0.00009 0.00010 -0.02145 D25 -0.03172 0.00070 0.00000 0.00066 0.00066 -0.03106 D26 3.11513 0.00030 0.00000 0.00028 0.00028 3.11541 D27 0.01603 0.00047 0.00000 0.00044 0.00045 0.01648 D28 -3.12458 -0.00095 0.00000 -0.00088 -0.00088 -3.12546 D29 -3.12178 0.00036 0.00000 0.00033 0.00034 -3.12144 D30 0.02080 -0.00105 0.00000 -0.00100 -0.00100 0.01980 D31 3.14120 0.00002 0.00000 0.00002 0.00002 3.14123 D32 -0.00495 0.00013 0.00000 0.00015 0.00016 -0.00480 D33 3.03658 0.00162 0.00000 0.00153 0.00154 3.03811 D34 -0.11320 0.00154 0.00000 0.00146 0.00146 -0.11174 D35 -0.11031 0.00202 0.00000 0.00191 0.00191 -0.10840 D36 3.02310 0.00194 0.00000 0.00184 0.00184 3.02494 D37 0.01250 -0.00026 0.00000 -0.00027 -0.00027 0.01223 D38 -3.12403 -0.00064 0.00000 -0.00063 -0.00063 -3.12466 D39 -0.00057 -0.00077 0.00000 -0.00070 -0.00071 -0.00128 D40 3.13978 0.00101 0.00000 0.00097 0.00097 3.14075 D41 -0.02744 0.00154 0.00000 0.00142 0.00141 -0.02602 D42 3.11087 0.00136 0.00000 0.00125 0.00124 3.11211 D43 3.11527 -0.00009 0.00000 -0.00010 -0.00009 3.11518 D44 -0.02961 -0.00027 0.00000 -0.00027 -0.00026 -0.02988 D45 -2.29874 0.00164 0.00000 0.00143 0.00143 -2.29731 D46 1.83253 0.00805 0.00000 0.00715 0.00716 1.83968 D47 -0.24256 0.00005 0.00000 -0.00007 -0.00007 -0.24263 D48 -0.17825 -0.00185 0.00000 -0.00156 -0.00156 -0.17981 D49 -2.33017 0.00456 0.00000 0.00416 0.00417 -2.32600 D50 1.87793 -0.00344 0.00000 -0.00306 -0.00305 1.87488 D51 1.84948 0.00011 0.00000 0.00018 0.00017 1.84965 D52 -0.30244 0.00652 0.00000 0.00590 0.00590 -0.29654 D53 -2.37752 -0.00148 0.00000 -0.00132 -0.00132 -2.37885 D54 2.72436 0.00064 0.00000 0.00061 0.00061 2.72497 D55 0.57339 0.00101 0.00000 0.00089 0.00090 0.57429 D56 -1.48985 0.00266 0.00000 0.00240 0.00240 -1.48746 D57 -0.24087 0.00057 0.00000 0.00040 0.00041 -0.24046 D58 -2.38400 -0.00189 0.00000 -0.00153 -0.00153 -2.38553 D59 1.79726 -0.00436 0.00000 -0.00391 -0.00391 1.79335 D60 1.87093 0.00315 0.00000 0.00249 0.00250 1.87343 D61 -0.27220 0.00069 0.00000 0.00055 0.00056 -0.27164 D62 -2.37413 -0.00177 0.00000 -0.00182 -0.00182 -2.37595 D63 -2.34214 0.00508 0.00000 0.00443 0.00444 -2.33770 D64 1.79792 0.00262 0.00000 0.00250 0.00251 1.80042 D65 -0.30401 0.00015 0.00000 0.00012 0.00013 -0.30388 D66 -1.06125 -0.00356 0.00000 -0.00311 -0.00313 -1.06438 D67 -3.10830 0.00145 0.00000 0.00116 0.00116 -3.10714 D68 1.07965 0.00009 0.00000 0.00002 0.00004 1.07968 D69 2.71513 -0.00420 0.00000 -0.00379 -0.00378 2.71135 D70 0.58072 0.00416 0.00000 0.00342 0.00343 0.58415 D71 -1.42132 -0.00398 0.00000 -0.00375 -0.00375 -1.42507 D72 -1.41662 -0.00737 0.00000 -0.00656 -0.00656 -1.42317 D73 2.73216 0.00099 0.00000 0.00065 0.00065 2.73281 D74 0.73012 -0.00715 0.00000 -0.00653 -0.00653 0.72360 D75 0.68078 -0.00130 0.00000 -0.00106 -0.00106 0.67973 D76 -1.45363 0.00706 0.00000 0.00615 0.00615 -1.44748 D77 2.82752 -0.00108 0.00000 -0.00103 -0.00102 2.82650 D78 3.12568 -0.00127 0.00000 -0.00124 -0.00124 3.12444 D79 1.07750 -0.00051 0.00000 -0.00048 -0.00047 1.07703 D80 -1.03939 -0.00175 0.00000 -0.00168 -0.00168 -1.04107 D81 -1.48405 -0.00201 0.00000 -0.00168 -0.00168 -1.48573 D82 1.66158 -0.00181 0.00000 -0.00149 -0.00149 1.66009 D83 0.56203 0.00003 0.00000 -0.00028 -0.00030 0.56173 D84 -2.57553 0.00023 0.00000 -0.00009 -0.00010 -2.57563 D85 2.64744 -0.00047 0.00000 -0.00039 -0.00038 2.64706 D86 -0.49012 -0.00027 0.00000 -0.00019 -0.00019 -0.49031 D87 -0.73022 -0.00072 0.00000 -0.00069 -0.00070 -0.73092 D88 -2.88822 -0.00306 0.00000 -0.00246 -0.00246 -2.89068 D89 1.29557 0.00068 0.00000 0.00066 0.00069 1.29626 D90 -0.96170 0.02790 0.00000 0.02369 0.02373 -0.93797 D91 -3.02636 -0.00990 0.00000 -0.00833 -0.00842 -3.03478 D92 1.14561 -0.01705 0.00000 -0.01448 -0.01443 1.13118 D93 -1.28469 -0.02666 0.00000 -0.02299 -0.02303 -1.30773 D94 0.75616 0.00705 0.00000 0.00576 0.00591 0.76207 D95 2.91599 0.01223 0.00000 0.01041 0.01030 2.92629 D96 0.71044 0.00843 0.00000 0.00692 0.00702 0.71746 D97 -1.32027 -0.02863 0.00000 -0.02482 -0.02468 -1.34496 D98 2.87352 0.01455 0.00000 0.01268 0.01245 2.88596 D99 -3.10227 0.02882 0.00000 0.02449 0.02440 -3.07787 D100 1.15055 -0.01407 0.00000 -0.01196 -0.01200 1.13855 D101 -0.98281 -0.01987 0.00000 -0.01727 -0.01714 -0.99995 D102 -3.07954 0.01021 0.00000 0.00900 0.00877 -3.07078 D103 -1.00775 -0.01363 0.00000 -0.01209 -0.01187 -1.01962 D104 1.13443 -0.00068 0.00000 -0.00070 -0.00069 1.13373 D105 -1.27694 -0.02101 0.00000 -0.01809 -0.01789 -1.29483 D106 0.83097 0.00178 0.00000 0.00155 0.00155 0.83252 D107 2.90539 0.02038 0.00000 0.01761 0.01741 2.92280 Item Value Threshold Converged? Maximum Force 0.193935 0.002500 NO RMS Force 0.036154 0.001667 NO Maximum Displacement 0.272287 0.010000 NO RMS Displacement 0.048391 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.421662 0.000000 3 C 8.028497 4.991518 0.000000 4 C 2.731966 2.138210 6.846607 0.000000 5 C 2.365567 3.534864 8.213714 1.409603 0.000000 6 C 2.314013 2.167038 6.004425 1.397258 2.403727 7 C 6.634733 4.210627 1.538859 5.785893 7.089112 8 C 6.475669 4.455965 2.583392 5.857475 7.102938 9 C 5.134249 3.371283 3.668999 4.498424 5.690938 10 C 4.412775 2.516870 3.639499 3.611775 4.854339 11 N 3.561307 4.294374 9.185631 2.398670 1.324041 12 N 1.356452 4.439399 8.692049 2.370856 1.353200 13 N 1.349300 3.495874 6.694789 2.404881 2.778072 14 N 4.061796 1.337364 6.317312 1.352673 2.532153 15 N 3.622342 1.363087 4.718972 2.213409 3.531712 16 O 6.894120 5.668618 3.454349 6.795620 7.921643 17 O 4.717353 4.246834 4.929966 4.781311 5.725177 18 O 12.963311 9.808870 4.991082 11.765806 13.142624 19 O 12.626455 8.888839 4.794813 10.976417 12.374186 20 O 10.172330 6.972342 3.748887 8.738835 10.009680 21 O 13.086765 9.724401 5.477264 11.665103 13.007956 22 O 9.993555 6.123776 3.100182 8.170353 9.538051 23 O 5.660920 2.893832 2.440708 4.497833 5.827776 24 O 8.460285 5.346559 1.361869 7.181874 8.524606 25 O 10.857285 7.606023 3.046201 9.541659 10.905813 26 P 12.327635 8.925481 4.432859 10.920138 12.297192 27 P 9.818708 6.410040 2.564387 8.335697 9.684777 28 H 1.039122 5.403528 8.671626 3.771043 3.295968 29 H 5.451737 1.040108 4.469099 3.138222 4.508386 30 H 8.766969 5.973580 1.097041 7.775123 9.125204 31 H 8.152110 4.685809 1.096639 6.687711 8.088487 32 H 6.713525 4.886991 2.159090 6.221205 7.435584 33 H 7.289587 4.866025 2.629574 6.440371 7.722329 34 H 5.471090 3.089889 3.942796 4.404734 5.635916 35 H 4.095184 3.337453 4.123013 3.949524 5.006179 36 H 3.840268 5.234598 10.093901 3.263074 1.986689 37 H 4.348424 4.122942 9.078108 2.599692 1.993070 38 H 7.788313 6.310825 3.196584 7.590905 8.763170 39 H 3.963033 3.896339 5.585812 4.083144 4.913592 40 H 12.806697 9.696920 4.839590 11.654364 13.036815 41 H 13.493843 9.678349 5.701077 11.780110 13.175934 42 H 9.917930 6.667584 4.160104 8.372140 9.602490 6 7 8 9 10 6 C 0.000000 7 C 4.762201 0.000000 8 C 4.760317 1.551609 0.000000 9 C 3.418301 2.436261 1.540634 0.000000 10 C 2.486167 2.298731 2.416977 1.540873 0.000000 11 N 3.637381 8.174094 8.234611 6.827325 6.003488 12 N 2.701719 7.411188 7.324756 5.913327 5.135693 13 N 1.347968 5.289618 5.149713 3.849176 3.077310 14 N 2.242985 5.512618 5.704750 4.479809 3.634293 15 N 1.353002 3.584482 3.704666 2.504697 1.436059 16 O 5.553312 2.457352 1.426587 2.488220 3.351971 17 O 3.603462 3.604352 2.478869 1.423143 2.474664 18 O 10.980408 6.363586 7.066672 8.456482 8.609429 19 O 10.445624 6.332749 7.103944 8.234539 8.300443 20 O 8.201056 4.774503 6.209144 7.036450 6.363053 21 O 11.053370 6.873742 7.960071 9.145732 8.915535 22 O 7.776969 4.421979 5.521007 6.261969 5.924601 23 O 3.611005 1.431749 2.383208 2.334746 1.429813 24 O 6.440830 2.410382 3.786946 4.701891 4.271087 25 O 8.827033 4.464521 5.506796 6.711468 6.576563 26 P 10.258667 5.900883 6.818215 8.058949 8.018216 27 P 7.737133 3.870525 5.138459 6.080839 5.682598 28 H 3.254256 7.215614 6.989462 5.716270 5.089832 29 H 3.170821 3.993840 4.351692 3.533915 2.853468 30 H 6.846022 2.143203 2.781326 4.155716 4.395123 31 H 5.999281 2.144963 2.785635 3.650724 3.788876 32 H 5.087832 1.097715 2.190861 3.075584 2.734965 33 H 5.478272 2.215985 1.095982 2.161268 3.247931 34 H 3.601740 3.035429 2.166268 1.096082 2.168751 35 H 2.644570 2.640586 2.826428 2.170473 1.097753 36 H 4.389463 9.035455 9.050058 7.614481 6.824577 37 H 3.972613 8.201587 8.341555 6.986972 6.146980 38 H 6.374327 2.584549 1.927954 3.293645 4.043647 39 H 2.997447 4.252605 3.291669 1.932042 2.624603 40 H 10.835266 6.173556 6.687609 8.112067 8.423820 41 H 11.293858 7.239701 7.984898 9.103357 9.182815 42 H 7.952161 5.038645 6.513131 7.161776 6.338513 11 12 13 14 15 11 N 0.000000 12 N 2.308653 0.000000 13 N 4.101077 2.364841 0.000000 14 N 3.047023 3.685960 3.523400 0.000000 15 N 4.611539 4.036343 2.452934 2.243818 0.000000 16 O 9.136996 7.922864 5.620878 6.850836 4.712656 17 O 6.931046 5.659796 3.577074 5.102754 3.191756 18 O 14.041069 13.653288 11.629150 11.094560 9.693004 19 O 13.098006 13.098209 11.331259 10.080696 9.105624 20 O 10.754247 10.630943 8.984844 8.046204 7.044937 21 O 13.778110 13.629741 11.815564 10.897506 9.792075 22 O 10.199625 10.333591 8.770218 7.240973 6.477598 23 O 6.854203 6.275886 4.356724 4.168057 2.371820 24 O 9.428255 9.053975 7.172573 6.597532 5.194200 25 O 11.768089 11.465330 9.551726 8.857618 7.547226 26 P 13.112121 12.905862 11.020585 10.158531 8.957193 27 P 10.480712 10.319222 8.557905 7.599838 6.472966 28 H 4.380721 2.073059 2.062763 5.099128 4.495558 29 H 5.140738 5.469495 4.470930 2.093845 2.133566 30 H 10.143344 9.522671 7.419345 7.308608 5.598663 31 H 8.972161 8.694217 6.841703 5.997040 4.658247 32 H 8.579730 7.607223 5.396789 6.118909 4.078912 33 H 8.777698 8.049099 5.988077 6.123464 4.356510 34 H 6.643111 6.045612 4.275569 4.160626 2.634253 35 H 6.243839 5.026656 2.772891 4.271436 2.074097 36 H 0.962729 2.488289 4.633204 4.003277 5.465815 37 H 0.962524 3.184349 4.684727 2.793954 4.715991 38 H 9.961370 8.807678 6.497103 7.552364 5.443268 39 H 6.100880 4.827275 2.937053 4.538376 2.878448 40 H 13.961397 13.524663 11.461468 11.003689 9.544791 41 H 13.859973 13.934593 12.206090 10.841625 9.952032 42 H 10.269466 10.280229 8.791399 7.642956 6.849432 16 17 18 19 20 16 O 0.000000 17 O 2.708902 0.000000 18 O 7.292161 9.541770 0.000000 19 O 7.768802 9.506534 2.413600 0.000000 20 O 6.923713 8.324122 4.611235 4.106169 0.000000 21 O 8.432620 10.384042 2.391436 2.425425 3.322675 22 O 6.540423 7.659750 4.545629 3.066738 2.398019 23 O 3.496695 3.593554 7.377849 6.989285 4.954171 24 O 4.577725 5.981403 4.735992 4.446401 2.428057 25 O 6.032889 7.935669 2.423226 2.448151 2.450183 26 P 7.299742 9.276979 1.492282 1.489479 3.382633 27 P 5.920481 7.399680 3.907340 3.260970 1.485501 28 H 7.216320 5.098614 13.544793 13.354929 10.857593 29 H 5.690424 4.643141 9.097884 8.016150 6.349473 30 H 3.271331 5.254857 4.322658 4.554470 4.152219 31 H 3.910305 4.994658 5.263025 4.622618 4.169824 32 H 2.491162 3.966735 6.439884 6.738597 4.785329 33 H 2.030713 3.075969 6.709350 6.620597 6.373582 34 H 3.297706 2.046710 8.645445 8.157998 7.296462 35 H 3.326839 2.615824 8.939374 8.874669 6.642278 36 H 9.885791 7.595067 14.971370 14.055786 11.664385 37 H 9.357607 7.260592 13.828657 12.738346 10.474725 38 H 0.977623 3.672740 6.465507 7.146969 6.540475 39 H 3.669958 0.977135 10.340370 10.156697 8.831441 40 H 6.858997 9.139889 0.915890 2.683532 5.138361 41 H 8.646351 10.376179 2.808763 0.913052 4.787370 42 H 7.331140 8.468453 5.477692 4.729908 0.914081 21 22 23 24 25 21 O 0.000000 22 O 3.873434 0.000000 23 O 7.528259 4.547343 0.000000 24 O 4.654529 2.404186 2.882565 0.000000 25 O 2.453620 2.474489 5.235751 2.426627 0.000000 26 P 1.456888 3.241750 6.682420 3.900602 1.504819 27 P 3.332784 1.461177 4.265823 1.500317 1.507009 28 H 13.740470 10.795012 6.368063 9.124178 11.497795 29 H 8.971081 5.260127 2.765761 4.790140 6.913383 30 H 5.244337 3.614239 3.363882 2.022652 2.813425 31 H 5.742619 2.837451 2.672320 2.027349 3.405983 32 H 6.922576 4.958822 2.051231 2.648415 4.605206 33 H 7.774037 5.326821 3.057428 3.972855 5.350074 34 H 9.317768 6.176980 2.769857 5.008182 6.919716 35 H 9.250226 6.565197 2.055305 4.640541 6.941812 36 H 14.713583 11.155656 7.737137 10.344213 12.699183 37 H 13.470945 9.816724 6.839213 9.263666 11.541005 38 H 7.743907 6.238101 3.875319 4.284245 5.406217 39 H 11.060479 8.123953 3.931402 6.558205 8.626908 40 H 3.249748 4.777665 7.274111 4.840352 2.757826 41 H 2.650860 3.790060 7.871682 5.335617 3.294790 42 H 4.041929 2.592013 4.956280 2.831841 3.291157 26 27 28 29 30 26 P 0.000000 27 P 2.748091 0.000000 28 H 12.982612 10.522998 0.000000 29 H 8.159215 5.707404 6.421818 0.000000 30 H 4.076644 2.907458 9.336499 5.479122 0.000000 31 H 4.611751 2.849410 8.874674 4.006097 1.776895 32 H 6.072485 4.114736 7.179448 4.807530 2.491832 33 H 6.516858 5.126200 7.847941 4.581849 2.657713 34 H 8.181872 6.249013 6.157013 3.099518 4.485798 35 H 8.423984 6.108632 4.605872 3.815165 4.764107 36 H 14.054519 11.415399 4.490295 6.096262 11.036291 37 H 12.832610 10.212703 5.234744 4.830493 10.075027 38 H 6.599385 5.507136 8.115817 6.212293 2.727304 39 H 9.984790 7.965313 4.392172 4.453834 6.033026 40 H 2.116207 4.217164 13.374380 8.996520 4.050437 41 H 2.105495 4.089994 14.236598 8.776405 5.452064 42 H 4.181962 2.096257 10.639882 6.054698 4.741829 31 32 33 34 35 31 H 0.000000 32 H 3.049716 0.000000 33 H 2.495204 3.021631 0.000000 34 H 3.607291 3.890767 2.280850 0.000000 35 H 4.513618 2.624723 3.839794 3.056362 0.000000 36 H 9.901605 9.399463 9.613952 7.457238 6.986444 37 H 8.785238 8.684440 8.808883 6.699497 6.517374 38 H 3.765716 2.508980 2.242393 4.006901 4.034611 39 H 5.566204 4.650826 3.848521 2.254797 2.805050 40 H 5.047374 6.312872 6.235954 8.270939 8.782181 41 H 5.485607 7.651196 7.461803 8.985232 9.775277 42 H 4.485780 5.093902 6.730628 7.380562 6.639166 36 37 38 39 40 36 H 0.000000 37 H 1.664959 0.000000 38 H 10.736431 10.137078 0.000000 39 H 6.724380 6.476657 4.631273 0.000000 40 H 14.887131 13.772679 6.013334 9.964470 0.000000 41 H 14.820600 13.465329 8.011424 11.018843 3.116104 42 H 11.172016 9.948008 7.052210 8.885607 5.998147 41 42 41 H 0.000000 42 H 5.363958 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.375184 0.511711 -1.230047 2 6 0 -2.962563 -1.221606 0.983710 3 6 0 1.531586 0.778592 0.136895 4 6 0 -5.006482 -1.241720 0.356072 5 6 0 -6.371192 -1.459211 0.078140 6 6 0 -4.393790 -0.125130 -0.218529 7 6 0 0.158263 1.267113 -0.356479 8 6 0 -0.433285 2.415358 0.503227 9 6 0 -1.880144 1.964736 0.780882 10 6 0 -2.090419 0.810556 -0.218088 11 7 0 -7.038469 -2.501790 0.548090 12 7 0 -7.014744 -0.563602 -0.706000 13 7 0 -5.065687 0.742766 -1.001044 14 7 0 -4.101463 -1.912010 1.105323 15 7 0 -3.097602 -0.136978 0.169245 16 8 0 -0.337155 3.667102 -0.174301 17 8 0 -2.836157 3.009273 0.638346 18 8 0 6.507307 1.162341 0.060513 19 8 0 5.891446 -0.653214 1.526781 20 8 0 3.493647 -1.933602 -1.550846 21 8 0 6.604940 -1.085175 -0.750723 22 8 0 3.132639 -1.788007 0.815368 23 8 0 -0.798817 0.203494 -0.305304 24 8 0 2.032534 -0.221811 -0.639592 25 8 0 4.431893 -0.024239 -0.335352 26 15 0 5.859317 -0.180824 0.114562 27 15 0 3.290711 -1.005774 -0.408627 28 1 0 -6.905276 1.176591 -1.827301 29 1 0 -2.079818 -1.497655 1.459509 30 1 0 2.211645 1.639401 0.131726 31 1 0 1.414155 0.441235 1.173726 32 1 0 0.250224 1.581799 -1.404092 33 1 0 0.090800 2.537411 1.458012 34 1 0 -1.950054 1.579838 1.804777 35 1 0 -2.341850 1.220315 -1.204972 36 1 0 -7.988254 -2.566233 0.404554 37 1 0 -6.579759 -3.199661 1.026644 38 1 0 0.620314 3.809618 -0.311007 39 1 0 -3.704276 2.600062 0.821946 40 1 0 6.229121 1.844293 0.604947 41 1 0 6.669043 -0.957321 1.896276 42 1 0 3.000372 -2.701121 -1.606874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4148500 0.0590048 0.0542010 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3007.8699014127 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.79935333 A.U. after 12 cycles Convg = 0.8428D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.113160042 RMS 0.021872515 Step number 2 out of a maximum of 235 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 0.00973 0.01233 0.01341 Eigenvalues --- 0.01348 0.01830 0.02098 0.02169 0.02224 Eigenvalues --- 0.02226 0.02269 0.02311 0.02356 0.02387 Eigenvalues --- 0.02399 0.02471 0.02902 0.02903 0.03020 Eigenvalues --- 0.03622 0.04195 0.04835 0.05001 0.05013 Eigenvalues --- 0.05220 0.05288 0.05288 0.05302 0.05355 Eigenvalues --- 0.05488 0.05507 0.05508 0.05844 0.06040 Eigenvalues --- 0.06090 0.06295 0.07798 0.08573 0.10538 Eigenvalues --- 0.11706 0.13472 0.13484 0.13620 0.14039 Eigenvalues --- 0.14778 0.14804 0.15401 0.15570 0.15625 Eigenvalues --- 0.15957 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16825 Eigenvalues --- 0.19018 0.20190 0.22088 0.22340 0.22359 Eigenvalues --- 0.22470 0.22539 0.23301 0.23639 0.24903 Eigenvalues --- 0.24998 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25398 0.25842 0.27217 0.28016 0.28207 Eigenvalues --- 0.33906 0.34027 0.34165 0.34224 0.34247 Eigenvalues --- 0.34291 0.38285 0.38499 0.39820 0.40324 Eigenvalues --- 0.41487 0.41564 0.43151 0.44009 0.44490 Eigenvalues --- 0.49428 0.50236 0.50945 0.51135 0.51437 Eigenvalues --- 0.51869 0.52988 0.53308 0.55672 0.56509 Eigenvalues --- 0.56860 0.61139 0.62185 0.64940 0.76795 Eigenvalues --- 0.77144 0.80389 0.81551 0.92583 0.93711 Eigenvalues --- 0.96705 0.99334 0.99371 0.99797 1.00526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.55828 -1.55828 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.07255290 RMS(Int)= 0.00231375 Iteration 2 RMS(Cart)= 0.00549147 RMS(Int)= 0.00060030 Iteration 3 RMS(Cart)= 0.00001853 RMS(Int)= 0.00060022 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00060022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56332 -0.00979 -0.00501 -0.00496 -0.00991 2.55341 R2 2.54981 -0.01730 -0.01070 -0.00242 -0.01302 2.53679 R3 1.96366 0.03571 0.02208 0.00766 0.02974 1.99339 R4 2.52725 -0.01976 -0.00998 -0.00847 -0.01846 2.50879 R5 2.57586 0.02230 0.01300 0.00307 0.01607 2.59193 R6 1.96552 0.03202 0.02010 0.00609 0.02619 1.99172 R7 2.90802 -0.00996 -0.00529 -0.01081 -0.01610 2.89193 R8 2.57356 0.04266 0.02384 0.00846 0.03231 2.60587 R9 2.07311 0.00292 0.00215 -0.00002 0.00213 2.07523 R10 2.07235 0.00141 0.00110 -0.00025 0.00085 2.07320 R11 2.66376 0.00229 0.00193 0.00009 0.00191 2.66568 R12 2.64044 0.00240 0.00224 0.00055 0.00274 2.64318 R13 2.55618 0.02607 0.01469 0.00445 0.01914 2.57532 R14 2.50207 0.03033 0.01787 0.00092 0.01879 2.52086 R15 2.55718 -0.01401 -0.00855 -0.00156 -0.01015 2.54702 R16 2.54729 -0.01712 -0.01064 -0.00109 -0.01169 2.53560 R17 2.55680 0.01934 0.01008 0.00700 0.01710 2.57390 R18 2.93212 0.00104 0.00061 0.00139 0.00199 2.93411 R19 2.70561 0.00038 -0.00005 -0.00126 -0.00135 2.70426 R20 2.07438 0.00157 0.00093 0.00088 0.00181 2.07619 R21 2.91138 -0.00303 -0.00217 0.00321 0.00107 2.91245 R22 2.69586 -0.00101 0.00005 -0.00261 -0.00256 2.69330 R23 2.07111 0.00279 0.00164 0.00162 0.00325 2.07436 R24 2.91183 0.00028 0.00012 0.00195 0.00209 2.91391 R25 2.68935 -0.00664 -0.00325 -0.00475 -0.00800 2.68135 R26 2.07129 0.00237 0.00130 0.00173 0.00304 2.07433 R27 2.71376 0.00300 0.00159 0.00182 0.00341 2.71717 R28 2.70196 -0.00456 -0.00264 -0.00402 -0.00664 2.69531 R29 2.07445 -0.00023 -0.00027 0.00042 0.00015 2.07460 R30 1.81929 0.04824 0.03135 -0.00452 0.02683 1.84613 R31 1.81891 0.04830 0.03139 -0.00457 0.02682 1.84573 R32 1.84744 -0.00736 -0.00420 -0.00183 -0.00602 1.84141 R33 1.84652 -0.00531 -0.00297 -0.00148 -0.00445 1.84207 R34 2.82000 0.11250 0.05821 -0.00423 0.05398 2.87398 R35 1.73078 0.06371 0.04056 -0.01106 0.02951 1.76029 R36 2.81471 0.10587 0.05322 -0.00047 0.05274 2.86745 R37 1.72542 0.06226 0.03926 -0.01014 0.02912 1.75454 R38 2.80719 0.10053 0.05028 -0.00026 0.05002 2.85721 R39 1.72736 0.06144 0.03868 -0.00967 0.02901 1.75637 R40 2.75312 0.03019 0.01836 -0.00666 0.01169 2.76481 R41 2.76122 0.03496 0.02094 -0.00694 0.01400 2.77522 R42 2.83519 0.09497 0.04953 -0.00104 0.04849 2.88368 R43 2.84370 0.11316 0.05928 -0.00282 0.05647 2.90016 R44 2.84783 0.10705 0.05606 -0.00140 0.05466 2.90249 A1 2.12676 0.03457 0.02160 0.02957 0.05132 2.17809 A2 2.08147 -0.01790 -0.01092 -0.01773 -0.02873 2.05273 A3 2.07495 -0.01666 -0.01067 -0.01184 -0.02259 2.05236 A4 1.96140 0.00466 0.00215 0.00619 0.00827 1.96967 A5 2.14617 0.00292 0.00152 0.01048 0.01203 2.15820 A6 2.17560 -0.00759 -0.00367 -0.01667 -0.02031 2.15529 A7 1.95915 -0.00742 -0.00343 -0.01596 -0.01937 1.93978 A8 1.87823 0.00087 -0.00039 0.00780 0.00732 1.88555 A9 1.88097 0.00489 0.00247 0.01295 0.01534 1.89631 A10 1.92377 0.00296 0.00208 -0.00293 -0.00083 1.92294 A11 1.93101 -0.00002 -0.00016 -0.00503 -0.00511 1.92590 A12 1.88833 -0.00105 -0.00050 0.00447 0.00384 1.89216 A13 2.05640 -0.01031 -0.00594 -0.00734 -0.01344 2.04296 A14 2.31925 -0.00160 -0.00188 -0.00032 -0.00209 2.31716 A15 1.90752 0.01190 0.00782 0.00767 0.01555 1.92307 A16 2.14056 -0.00035 0.00022 -0.00360 -0.00331 2.13725 A17 2.06300 -0.00009 -0.00046 0.00425 0.00362 2.06662 A18 2.07962 0.00043 0.00025 -0.00063 -0.00031 2.07931 A19 2.13493 0.02181 0.01342 0.01867 0.03199 2.16692 A20 1.87049 -0.01500 -0.00959 -0.00734 -0.01700 1.85349 A21 2.27777 -0.00681 -0.00383 -0.01134 -0.01520 2.26257 A22 1.97961 -0.00099 -0.00051 -0.00360 -0.00413 1.97548 A23 1.92759 -0.00478 -0.00323 -0.00910 -0.01227 1.91532 A24 1.89887 0.00383 0.00230 0.00721 0.00945 1.90832 A25 1.84949 0.00562 0.00366 0.00797 0.01160 1.86110 A26 1.92685 -0.00411 -0.00250 -0.01568 -0.01817 1.90868 A27 1.87872 0.00038 0.00022 0.01393 0.01422 1.89294 A28 1.81465 -0.00387 -0.00241 -0.00410 -0.00656 1.80809 A29 1.93960 0.00640 0.00392 0.00463 0.00824 1.94784 A30 1.96362 -0.00249 -0.00143 -0.00894 -0.01047 1.95315 A31 1.98834 -0.00578 -0.00344 -0.02455 -0.02791 1.96043 A32 1.90144 0.00184 0.00105 0.00326 0.00436 1.90580 A33 1.85856 0.00352 0.00208 0.02777 0.02993 1.88849 A34 1.80329 -0.00051 -0.00036 0.00063 0.00028 1.80357 A35 1.98029 -0.00362 -0.00217 -0.01528 -0.01746 1.96283 A36 1.90812 -0.00092 -0.00054 -0.00464 -0.00517 1.90295 A37 1.97487 0.00355 0.00216 0.00206 0.00415 1.97902 A38 1.91121 -0.00330 -0.00192 -0.01086 -0.01288 1.89833 A39 1.88436 0.00433 0.00256 0.02608 0.02868 1.91304 A40 1.99882 0.00374 0.00214 -0.00006 0.00207 2.00089 A41 1.80729 0.00456 0.00292 0.00634 0.00915 1.81644 A42 1.91187 -0.00281 -0.00166 -0.00272 -0.00460 1.90727 A43 1.94966 -0.00990 -0.00615 -0.02525 -0.03138 1.91829 A44 1.90512 -0.00046 -0.00018 -0.00769 -0.00772 1.89740 A45 1.88656 0.00524 0.00315 0.03242 0.03551 1.92207 A46 2.09092 -0.00128 -0.00071 -0.00279 -0.00350 2.08742 A47 2.10274 0.00011 0.00011 -0.00008 0.00003 2.10276 A48 2.08950 0.00117 0.00060 0.00286 0.00346 2.09296 A49 2.12270 -0.01355 -0.00839 -0.01504 -0.02342 2.09928 A50 2.06238 -0.03243 -0.02022 -0.03009 -0.05010 2.01228 A51 1.83754 -0.00516 -0.00362 -0.00568 -0.00940 1.82813 A52 1.84744 0.00363 0.00327 -0.00028 0.00295 1.85039 A53 2.23535 -0.00222 -0.00169 -0.00119 -0.00287 2.23248 A54 2.20040 -0.00141 -0.00158 0.00146 -0.00010 2.20029 A55 1.83415 0.00616 0.00360 0.01174 0.01534 1.84949 A56 1.84484 0.00542 0.00316 0.01041 0.01357 1.85841 A57 2.11386 0.00350 0.00628 -0.02462 -0.01834 2.09552 A58 2.10330 -0.00871 -0.00150 -0.04324 -0.04473 2.05857 A59 2.09192 -0.00850 -0.00153 -0.04167 -0.04321 2.04871 A60 1.86568 -0.00729 -0.00476 -0.00103 -0.00580 1.85987 A61 2.21999 -0.00171 0.00311 -0.02265 -0.01954 2.20045 A62 2.29838 0.01894 0.01734 -0.01254 0.00479 2.30317 A63 1.88645 0.00253 0.00225 -0.01270 -0.01351 1.87293 A64 1.89122 0.01231 0.00809 0.02800 0.03584 1.92706 A65 1.88326 -0.01723 -0.01055 -0.03552 -0.04792 1.83534 A66 1.93394 0.01943 0.01164 0.04075 0.05239 1.98632 A67 1.91446 -0.02696 -0.01551 -0.05015 -0.06711 1.84734 A68 1.95248 0.00931 0.00419 0.02731 0.03246 1.98494 A69 1.90129 0.02622 0.01627 0.04816 0.06486 1.96615 A70 1.89923 -0.01299 -0.00698 -0.03373 -0.04423 1.85500 A71 1.91850 -0.02312 -0.01353 -0.04767 -0.06391 1.85459 A72 1.89438 0.01973 0.01174 0.04503 0.05699 1.95137 A73 1.97128 0.00332 0.00089 0.02204 0.02392 1.99520 A74 1.87778 -0.01391 -0.00827 -0.03604 -0.04751 1.83027 D1 0.00341 0.00032 0.00021 0.00314 0.00331 0.00673 D2 -3.14129 0.00037 0.00023 0.00553 0.00571 -3.13558 D3 -0.00906 0.00019 0.00010 0.00487 0.00491 -0.00415 D4 3.13563 0.00014 0.00008 0.00250 0.00252 3.13815 D5 -0.01223 0.00055 0.00036 0.00746 0.00778 -0.00445 D6 3.13509 0.00064 0.00039 0.00878 0.00912 -3.13898 D7 0.02457 -0.00101 -0.00063 -0.01677 -0.01748 0.00710 D8 -3.11347 -0.00083 -0.00052 -0.01336 -0.01392 -3.12739 D9 -3.12286 -0.00107 -0.00063 -0.01801 -0.01868 -3.14155 D10 0.02228 -0.00089 -0.00053 -0.01460 -0.01513 0.00715 D11 -3.13394 0.00206 0.00118 0.06571 0.06690 -3.06704 D12 1.07616 -0.00111 -0.00090 0.06430 0.06337 1.13952 D13 -0.98228 -0.00110 -0.00068 0.04833 0.04760 -0.93468 D14 -1.01421 0.00172 0.00138 0.05738 0.05874 -0.95547 D15 -3.08730 -0.00145 -0.00070 0.05597 0.05521 -3.03209 D16 1.13744 -0.00144 -0.00049 0.04000 0.03944 1.17689 D17 1.01861 0.00345 0.00187 0.07329 0.07526 1.09386 D18 -1.05449 0.00028 -0.00022 0.07188 0.07173 -0.98276 D19 -3.11292 0.00030 -0.00000 0.05591 0.05596 -3.05696 D20 -3.05855 -0.00056 -0.00046 0.00633 0.00585 -3.05270 D21 1.13120 0.00122 0.00087 0.00900 0.00983 1.14103 D22 -0.95664 0.00064 0.00026 0.00853 0.00885 -0.94779 D23 3.11526 0.00050 0.00029 0.00778 0.00812 3.12338 D24 -0.02145 0.00012 0.00006 0.00210 0.00223 -0.01922 D25 -0.03106 0.00066 0.00040 0.01095 0.01136 -0.01970 D26 3.11541 0.00028 0.00017 0.00527 0.00548 3.12089 D27 0.01648 0.00044 0.00028 0.00589 0.00643 0.02292 D28 -3.12546 -0.00088 -0.00054 -0.01260 -0.01316 -3.13862 D29 -3.12144 0.00034 0.00021 0.00344 0.00392 -3.11751 D30 0.01980 -0.00098 -0.00061 -0.01505 -0.01567 0.00413 D31 3.14123 0.00006 0.00002 0.00172 0.00187 -3.14009 D32 -0.00480 0.00017 0.00010 0.00467 0.00490 0.00010 D33 3.03811 0.00157 0.00093 0.01945 0.02040 3.05851 D34 -0.11174 0.00149 0.00089 0.01857 0.01948 -0.09226 D35 -0.10840 0.00195 0.00116 0.02519 0.02633 -0.08207 D36 3.02494 0.00187 0.00112 0.02432 0.02542 3.05035 D37 0.01223 -0.00026 -0.00016 -0.00635 -0.00649 0.00574 D38 -3.12466 -0.00063 -0.00038 -0.01181 -0.01217 -3.13683 D39 -0.00128 -0.00072 -0.00043 -0.00946 -0.00998 -0.01126 D40 3.14075 0.00094 0.00059 0.01378 0.01445 -3.12798 D41 -0.02602 0.00138 0.00086 0.01883 0.01953 -0.00649 D42 3.11211 0.00121 0.00075 0.01550 0.01606 3.12816 D43 3.11518 -0.00007 -0.00006 -0.00171 -0.00151 3.11367 D44 -0.02988 -0.00025 -0.00016 -0.00504 -0.00498 -0.03486 D45 -2.29731 0.00125 0.00087 0.01493 0.01580 -2.28152 D46 1.83968 0.00712 0.00435 0.04451 0.04890 1.88859 D47 -0.24263 -0.00012 -0.00004 0.01190 0.01197 -0.23066 D48 -0.17981 -0.00146 -0.00095 0.00689 0.00594 -0.17387 D49 -2.32600 0.00441 0.00253 0.03646 0.03904 -2.28696 D50 1.87488 -0.00282 -0.00186 0.00386 0.00211 1.87698 D51 1.84965 0.00005 0.00011 0.01986 0.01986 1.86951 D52 -0.29654 0.00592 0.00359 0.04944 0.05297 -0.24357 D53 -2.37885 -0.00132 -0.00080 0.01683 0.01603 -2.36282 D54 2.72497 0.00049 0.00037 -0.01698 -0.01657 2.70839 D55 0.57429 0.00094 0.00055 -0.01230 -0.01162 0.56267 D56 -1.48746 0.00264 0.00146 -0.00509 -0.00367 -1.49113 D57 -0.24046 0.00042 0.00025 0.00042 0.00062 -0.23984 D58 -2.38553 -0.00155 -0.00093 0.00608 0.00505 -2.38048 D59 1.79335 -0.00402 -0.00238 -0.01375 -0.01622 1.77713 D60 1.87343 0.00246 0.00152 -0.01034 -0.00870 1.86473 D61 -0.27164 0.00049 0.00034 -0.00469 -0.00427 -0.27590 D62 -2.37595 -0.00198 -0.00110 -0.02452 -0.02554 -2.40149 D63 -2.33770 0.00452 0.00270 0.01146 0.01422 -2.32347 D64 1.80042 0.00255 0.00152 0.01712 0.01866 1.81908 D65 -0.30388 0.00008 0.00008 -0.00271 -0.00262 -0.30650 D66 -1.06438 -0.00311 -0.00191 -0.02717 -0.02924 -1.09363 D67 -3.10714 0.00121 0.00071 -0.00893 -0.00834 -3.11548 D68 1.07968 -0.00004 0.00002 -0.01729 -0.01698 1.06270 D69 2.71135 -0.00370 -0.00230 -0.03259 -0.03486 2.67649 D70 0.58415 0.00330 0.00208 -0.00567 -0.00351 0.58063 D71 -1.42507 -0.00379 -0.00228 -0.04484 -0.04705 -1.47211 D72 -1.42317 -0.00647 -0.00399 -0.04972 -0.05371 -1.47688 D73 2.73281 0.00052 0.00039 -0.02280 -0.02236 2.71044 D74 0.72360 -0.00656 -0.00397 -0.06197 -0.06590 0.65770 D75 0.67973 -0.00093 -0.00064 -0.02280 -0.02351 0.65622 D76 -1.44748 0.00607 0.00374 0.00413 0.00784 -1.43963 D77 2.82650 -0.00102 -0.00062 -0.03505 -0.03569 2.79081 D78 3.12444 -0.00119 -0.00076 -0.03195 -0.03262 3.09182 D79 1.07703 -0.00049 -0.00029 -0.02344 -0.02366 1.05338 D80 -1.04107 -0.00162 -0.00102 -0.02927 -0.03046 -1.07153 D81 -1.48573 -0.00168 -0.00102 -0.02170 -0.02280 -1.50853 D82 1.66009 -0.00148 -0.00090 -0.01763 -0.01858 1.64151 D83 0.56173 -0.00035 -0.00018 -0.03170 -0.03191 0.52982 D84 -2.57563 -0.00015 -0.00006 -0.02763 -0.02769 -2.60332 D85 2.64706 -0.00031 -0.00023 -0.01215 -0.01233 2.63473 D86 -0.49031 -0.00011 -0.00011 -0.00808 -0.00810 -0.49841 D87 -0.73092 -0.00073 -0.00043 0.01273 0.01214 -0.71878 D88 -2.89068 -0.00267 -0.00149 0.02279 0.02113 -2.86954 D89 1.29626 0.00052 0.00042 0.02660 0.02744 1.32370 D90 -0.93797 0.02405 0.01443 0.04670 0.06070 -0.87727 D91 -3.03478 -0.00769 -0.00512 -0.01080 -0.01632 -3.05110 D92 1.13118 -0.01596 -0.00877 -0.03911 -0.04707 1.08411 D93 -1.30773 -0.02274 -0.01400 -0.05362 -0.06705 -1.37478 D94 0.76207 0.00503 0.00359 -0.00372 0.00061 0.76268 D95 2.92629 0.01137 0.00626 0.02395 0.02891 2.95520 D96 0.71746 0.00677 0.00427 0.00522 0.00996 0.72742 D97 -1.34496 -0.02446 -0.01501 -0.05706 -0.07032 -1.41528 D98 2.88596 0.01325 0.00757 0.03365 0.03899 2.92495 D99 -3.07787 0.02462 0.01483 0.04755 0.06097 -3.01690 D100 1.13855 -0.01068 -0.00730 -0.01671 -0.02424 1.11431 D101 -0.99995 -0.01799 -0.01042 -0.04828 -0.05706 -1.05701 D102 -3.07078 0.00946 0.00533 0.02764 0.03100 -3.03977 D103 -1.01962 -0.01221 -0.00721 -0.03549 -0.04073 -1.06035 D104 1.13373 -0.00019 -0.00042 -0.00029 -0.00072 1.13301 D105 -1.29483 -0.01826 -0.01088 -0.04129 -0.05012 -1.34495 D106 0.83252 0.00103 0.00094 0.00138 0.00230 0.83482 D107 2.92280 0.01829 0.01059 0.04669 0.05525 2.97805 Item Value Threshold Converged? Maximum Force 0.113160 0.002500 NO RMS Force 0.021873 0.001667 NO Maximum Displacement 0.298221 0.010000 NO RMS Displacement 0.075034 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.388864 0.000000 3 C 7.986439 4.898079 0.000000 4 C 2.701278 2.130884 6.773115 0.000000 5 C 2.340726 3.528095 8.149691 1.410617 0.000000 6 C 2.267531 2.183472 5.970083 1.398710 2.396032 7 C 6.624986 4.165306 1.530341 5.757065 7.069662 8 C 6.462383 4.447178 2.573675 5.843816 7.090846 9 C 5.095283 3.390254 3.648321 4.489308 5.675504 10 C 4.389610 2.524335 3.614146 3.609768 4.853018 11 N 3.551555 4.289664 9.113953 2.406033 1.333983 12 N 1.351207 4.433531 8.652355 2.369719 1.347828 13 N 1.342411 3.502998 6.668133 2.421602 2.797550 14 N 4.041460 1.327594 6.215681 1.362801 2.541173 15 N 3.587646 1.371589 4.663682 2.207805 3.526026 16 O 6.877870 5.650592 3.475892 6.774349 7.903282 17 O 4.714296 4.305128 4.899764 4.820793 5.757325 18 O 12.875808 9.699604 4.944219 11.667895 13.054180 19 O 12.577634 8.819995 4.772375 10.914494 12.317184 20 O 10.204721 6.995377 3.766530 8.780901 10.064958 21 O 13.151713 9.761938 5.542695 11.722701 13.078934 22 O 10.005774 6.103820 3.174301 8.156764 9.526002 23 O 5.631791 2.849139 2.422625 4.464770 5.802157 24 O 8.444100 5.291115 1.378965 7.146984 8.500538 25 O 10.834100 7.537024 3.046939 9.493425 10.869080 26 P 12.339832 8.907805 4.469948 10.917133 12.303683 27 P 9.811143 6.350164 2.590056 8.298473 9.658103 28 H 1.054859 5.388593 8.660653 3.755973 3.279240 29 H 5.430102 1.053970 4.324578 3.149616 4.521543 30 H 8.742704 5.876377 1.098166 7.703736 9.065556 31 H 8.061965 4.547432 1.097089 6.561250 7.966283 32 H 6.752003 4.864402 2.159303 6.229174 7.458945 33 H 7.258021 4.846597 2.608576 6.409083 7.689364 34 H 5.393581 3.096162 3.905501 4.364118 5.584120 35 H 4.079278 3.339383 4.143219 3.947053 5.005922 36 H 3.841125 5.244549 10.039239 3.282767 2.005326 37 H 4.346972 4.114339 8.991653 2.611413 2.013767 38 H 7.781605 6.304651 3.260496 7.581041 8.755896 39 H 3.919176 3.993000 5.564501 4.140179 4.950361 40 H 12.636685 9.502823 4.726972 11.467678 12.857097 41 H 13.465586 9.635633 5.694363 11.742743 13.142989 42 H 9.956671 6.715775 4.188412 8.432970 9.673812 6 7 8 9 10 6 C 0.000000 7 C 4.760583 0.000000 8 C 4.768453 1.552665 0.000000 9 C 3.421179 2.431276 1.541201 0.000000 10 C 2.495727 2.290386 2.418558 1.541977 0.000000 11 N 3.640714 8.153885 8.222896 6.817279 6.009693 12 N 2.688787 7.410025 7.323384 5.896604 5.136545 13 N 1.341783 5.288594 5.144629 3.823143 3.067455 14 N 2.264726 5.465816 5.687230 4.484899 3.638080 15 N 1.362051 3.561170 3.700741 2.508797 1.437863 16 O 5.546228 2.464045 1.425234 2.464822 3.328783 17 O 3.639982 3.585650 2.461633 1.418911 2.475508 18 O 10.905846 6.272174 6.935993 8.343148 8.522299 19 O 10.419646 6.298481 7.060539 8.207142 8.279507 20 O 8.251095 4.766448 6.203880 7.060903 6.390236 21 O 11.130477 6.908884 7.976358 9.189345 8.974349 22 O 7.814551 4.495264 5.616570 6.358957 5.996704 23 O 3.601957 1.431034 2.393872 2.341298 1.426297 24 O 6.435303 2.401190 3.783753 4.703558 4.265760 25 O 8.811064 4.439255 5.471186 6.686698 6.557268 26 P 10.284890 5.909058 6.813022 8.071758 8.038776 27 P 7.738764 3.882191 5.154360 6.100131 5.694400 28 H 3.224075 7.230865 6.993641 5.686950 5.080590 29 H 3.195686 3.907520 4.320389 3.550949 2.848116 30 H 6.818278 2.142068 2.750534 4.118040 4.371992 31 H 5.925989 2.149269 2.822778 3.652045 3.753717 32 H 5.117483 1.098674 2.179178 3.070340 2.739451 33 H 5.474868 2.210775 1.097702 2.166256 3.248090 34 H 3.577907 3.020312 2.164146 1.097688 2.161403 35 H 2.645859 2.673057 2.850256 2.168115 1.097830 36 H 4.400743 9.030992 9.052573 7.615632 6.841979 37 H 3.985210 8.172758 8.323746 6.977849 6.155359 38 H 6.379677 2.617135 1.935184 3.282257 4.037757 39 H 3.031191 4.238608 3.283220 1.936026 2.625419 40 H 10.677811 6.017805 6.488994 7.923144 8.261667 41 H 11.290930 7.221819 7.954320 9.092747 9.182685 42 H 8.016440 5.044812 6.533367 7.212766 6.382907 11 12 13 14 15 11 N 0.000000 12 N 2.312349 0.000000 13 N 4.130717 2.387047 0.000000 14 N 3.054427 3.693472 3.547519 0.000000 15 N 4.613493 4.030547 2.446877 2.249040 0.000000 16 O 9.121736 7.915762 5.600279 6.828244 4.693228 17 O 6.972405 5.684096 3.574007 5.160061 3.225013 18 O 13.953307 13.579248 11.547922 10.978175 9.601032 19 O 13.032007 13.058370 11.303002 9.994215 9.066366 20 O 10.820625 10.690370 9.024729 8.073352 7.078574 21 O 13.852111 13.713658 11.887342 10.932001 9.849865 22 O 10.168431 10.345524 8.814699 7.192411 6.508656 23 O 6.831221 6.262130 4.344677 4.123193 2.344898 24 O 9.402307 9.048074 7.169417 6.537473 5.170159 25 O 11.726507 11.449950 9.539385 8.780473 7.511303 26 P 13.114789 12.929632 11.044508 10.130593 8.966294 27 P 10.445190 10.316305 8.568067 7.528463 6.456939 28 H 4.375202 2.063919 2.055854 5.094963 4.477089 29 H 5.157596 5.479825 4.482245 2.103400 2.141827 30 H 10.072126 9.494345 7.405497 7.202689 5.545422 31 H 8.834162 8.599561 6.779642 5.838925 4.570841 32 H 8.604679 7.652640 5.432621 6.103490 4.079778 33 H 8.740931 8.027264 5.971236 6.088082 4.344447 34 H 6.594512 5.990073 4.222932 4.141488 2.618983 35 H 6.253347 5.030273 2.758557 4.274736 2.070155 36 H 0.976928 2.495756 4.669675 4.026115 5.479403 37 H 0.976718 3.201035 4.722502 2.794635 4.720738 38 H 9.957182 8.810820 6.487194 7.540070 5.437896 39 H 6.154892 4.832831 2.895569 4.634471 2.926929 40 H 13.778208 13.362394 11.300197 10.798212 9.371160 41 H 13.818383 13.917138 12.198904 10.780963 9.936381 42 H 10.354344 10.349829 8.841378 7.694767 6.902258 16 17 18 19 20 16 O 0.000000 17 O 2.649503 0.000000 18 O 7.164405 9.388759 0.000000 19 O 7.738811 9.458098 2.447205 0.000000 20 O 6.888664 8.316220 4.612527 4.153914 0.000000 21 O 8.435350 10.392044 2.450655 2.497081 3.384147 22 O 6.644368 7.746938 4.617328 3.102292 2.480548 23 O 3.493836 3.591178 7.318870 6.979509 4.990721 24 O 4.575678 5.962826 4.713216 4.448967 2.430744 25 O 6.009554 7.886962 2.426696 2.435043 2.438363 26 P 7.297152 9.260463 1.520847 1.517390 3.402961 27 P 5.947382 7.402763 3.943685 3.265376 1.511968 28 H 7.215696 5.091489 13.482711 13.334173 10.908704 29 H 5.651692 4.698246 8.948380 7.907564 6.331385 30 H 3.300168 5.208750 4.235688 4.482303 4.150328 31 H 3.982248 4.997019 5.261435 4.628373 4.199278 32 H 2.475023 3.940961 6.325723 6.686203 4.733722 33 H 2.052717 3.071872 6.567704 6.567597 6.375079 34 H 3.285047 2.064861 8.536010 8.130815 7.339344 35 H 3.320116 2.592958 8.884718 8.883039 6.676910 36 H 9.884287 7.646487 14.898902 14.004894 11.743655 37 H 9.338312 7.305424 13.732183 12.656548 10.541107 38 H 0.974435 3.613424 6.351672 7.140426 6.519332 39 H 3.607154 0.974783 10.210979 10.136950 8.849622 40 H 6.680575 8.916265 0.931504 2.684063 5.104203 41 H 8.624968 10.342732 2.846286 0.928463 4.858379 42 H 7.314634 8.488664 5.501836 4.803031 0.929432 21 22 23 24 25 21 O 0.000000 22 O 3.979293 0.000000 23 O 7.602301 4.618195 0.000000 24 O 4.724629 2.479961 2.885357 0.000000 25 O 2.510579 2.524575 5.228675 2.427014 0.000000 26 P 1.463076 3.327400 6.717002 3.939896 1.534699 27 P 3.424413 1.468584 4.282410 1.525976 1.535933 28 H 13.829890 10.838525 6.361306 9.135277 11.504663 29 H 8.963397 5.193540 2.688349 4.684202 6.793794 30 H 5.274220 3.665297 3.352672 2.037675 2.796294 31 H 5.833906 2.900403 2.632924 2.038907 3.425438 32 H 6.924148 5.013491 2.061672 2.619935 4.562527 33 H 7.784355 5.424297 3.063453 3.970289 5.307127 34 H 9.371165 6.270971 2.764870 5.009083 6.893002 35 H 9.331541 6.658819 2.077774 4.664156 6.957264 36 H 14.803344 11.138904 7.727980 10.333661 12.674107 37 H 13.536152 9.763295 6.812383 9.227661 11.485538 38 H 7.756989 6.374065 3.897854 4.312385 5.408569 39 H 11.097243 8.230457 3.934688 6.553080 8.596910 40 H 3.312239 4.801595 7.142250 4.762427 2.726435 41 H 2.710070 3.835768 7.883324 5.357367 3.294927 42 H 4.117832 2.668769 5.005652 2.838368 3.293430 26 27 28 29 30 26 P 0.000000 27 P 2.804749 0.000000 28 H 13.022053 10.547019 0.000000 29 H 8.096585 5.592792 6.416732 0.000000 30 H 4.078868 2.929211 9.347380 5.326626 0.000000 31 H 4.682412 2.858149 8.818430 3.818025 1.780637 32 H 6.052533 4.115260 7.243446 4.736974 2.515063 33 H 6.506172 5.136943 7.835021 4.543621 2.590155 34 H 8.199328 6.262276 6.090697 3.122659 4.420283 35 H 8.472219 6.153025 4.601846 3.804823 4.800178 36 H 14.073015 11.395963 4.487459 6.128354 10.983698 37 H 12.822219 10.160948 5.241643 4.841666 9.984529 38 H 6.614322 5.566043 8.124396 6.182138 2.803622 39 H 9.993109 7.983968 4.326558 4.560434 5.994453 40 H 2.144785 4.205053 13.232267 8.764189 3.897966 41 H 2.117793 4.111190 14.235381 8.696395 5.390214 42 H 4.222069 2.107733 10.693860 6.068957 4.754205 31 32 33 34 35 31 H 0.000000 32 H 3.056600 0.000000 33 H 2.541793 3.004443 0.000000 34 H 3.588476 3.878672 2.282107 0.000000 35 H 4.518452 2.676218 3.860964 3.045254 0.000000 36 H 9.780977 9.440921 9.591773 7.420085 7.005123 37 H 8.627109 8.700906 8.762912 6.651059 6.532234 38 H 3.886769 2.506001 2.271688 4.006440 4.046282 39 H 5.574094 4.625174 3.859690 2.297115 2.751722 40 H 4.981071 6.145790 6.022125 8.079708 8.659045 41 H 5.507226 7.613447 7.419723 8.976051 9.802801 42 H 4.522457 5.051618 6.763883 7.455861 6.679654 36 37 38 39 40 36 H 0.000000 37 H 1.691208 0.000000 38 H 10.745417 10.129100 0.000000 39 H 6.782440 6.544622 4.571855 0.000000 40 H 14.718971 13.578758 5.855558 9.760813 0.000000 41 H 14.793799 13.408152 8.009967 11.017531 3.132975 42 H 11.267485 10.036813 7.050472 8.932756 5.984602 41 42 41 H 0.000000 42 H 5.464272 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.377682 0.519084 1.152223 2 6 0 2.931728 -1.245456 -0.915124 3 6 0 -1.494292 0.719546 -0.180084 4 6 0 4.985756 -1.244090 -0.347998 5 6 0 6.360250 -1.452684 -0.109055 6 6 0 4.402246 -0.115954 0.237851 7 6 0 -0.157916 1.246408 0.347606 8 6 0 0.423513 2.404270 -0.508002 9 6 0 1.882740 1.974474 -0.755457 10 6 0 2.092009 0.828073 0.254327 11 7 0 7.020375 -2.503822 -0.597784 12 7 0 7.024743 -0.551312 0.641022 13 7 0 5.071667 0.778244 0.981266 14 7 0 4.055279 -1.937020 -1.063041 15 7 0 3.090476 -0.133190 -0.128410 16 8 0 0.335027 3.654181 0.171105 17 8 0 2.798810 3.045300 -0.589756 18 8 0 -6.408901 1.259691 -0.167334 19 8 0 -5.845158 -0.667296 -1.566522 20 8 0 -3.536560 -1.839692 1.681688 21 8 0 -6.681325 -0.990635 0.764077 22 8 0 -3.130893 -1.937015 -0.763528 23 8 0 0.815179 0.197258 0.332427 24 8 0 -2.017932 -0.239436 0.661164 25 8 0 -4.408253 -0.033746 0.294488 26 15 0 -5.875761 -0.164285 -0.135258 27 15 0 -3.276144 -1.065351 0.409435 28 1 0 6.939735 1.200850 1.728434 29 1 0 2.012882 -1.523948 -1.349885 30 1 0 -2.185592 1.568761 -0.263191 31 1 0 -1.335833 0.302343 -1.182300 32 1 0 -0.285165 1.587843 1.384097 33 1 0 -0.092785 2.500448 -1.471918 34 1 0 1.969164 1.569723 -1.772131 35 1 0 2.365194 1.250078 1.230295 36 1 0 7.985937 -2.571373 -0.465440 37 1 0 6.544197 -3.207853 -1.079004 38 1 0 -0.616082 3.822680 0.299643 39 1 0 3.689091 2.670188 -0.719721 40 1 0 -6.039876 1.883067 -0.752930 41 1 0 -6.644116 -0.950368 -1.945438 42 1 0 -3.048205 -2.619120 1.815275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4105380 0.0591874 0.0543022 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2997.9077726853 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.86726238 A.U. after 16 cycles Convg = 0.4948D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.079453704 RMS 0.014801575 Step number 3 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00300 0.00961 0.01228 0.01339 Eigenvalues --- 0.01346 0.01831 0.02096 0.02170 0.02224 Eigenvalues --- 0.02226 0.02268 0.02315 0.02355 0.02386 Eigenvalues --- 0.02400 0.02470 0.02898 0.02903 0.03039 Eigenvalues --- 0.03688 0.04257 0.04900 0.05068 0.05116 Eigenvalues --- 0.05288 0.05294 0.05334 0.05351 0.05361 Eigenvalues --- 0.05478 0.05504 0.05508 0.05943 0.06013 Eigenvalues --- 0.06023 0.06191 0.07741 0.08501 0.10394 Eigenvalues --- 0.11644 0.13430 0.13942 0.14419 0.14477 Eigenvalues --- 0.14664 0.14791 0.15061 0.15420 0.15493 Eigenvalues --- 0.15920 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16306 0.16883 Eigenvalues --- 0.19060 0.20034 0.21971 0.21989 0.22073 Eigenvalues --- 0.22156 0.22204 0.23558 0.23678 0.24743 Eigenvalues --- 0.24995 0.24999 0.24999 0.25000 0.25062 Eigenvalues --- 0.25644 0.25802 0.27306 0.28018 0.28204 Eigenvalues --- 0.33906 0.34028 0.34165 0.34225 0.34245 Eigenvalues --- 0.34292 0.38285 0.38515 0.39818 0.40295 Eigenvalues --- 0.41376 0.41537 0.43161 0.44029 0.44419 Eigenvalues --- 0.49371 0.50277 0.50957 0.51136 0.51440 Eigenvalues --- 0.51708 0.53021 0.53476 0.55199 0.55905 Eigenvalues --- 0.56776 0.61138 0.62061 0.64804 0.70313 Eigenvalues --- 0.76853 0.77161 0.80464 0.92595 0.93670 Eigenvalues --- 0.96644 0.99331 0.99533 0.99826 1.01643 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.638 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.80304 -1.80304 Cosine: 0.638 > 0.500 Length: 1.563 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.12182756 RMS(Int)= 0.00464785 Iteration 2 RMS(Cart)= 0.00982637 RMS(Int)= 0.00131134 Iteration 3 RMS(Cart)= 0.00004204 RMS(Int)= 0.00131125 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00131125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55341 -0.00644 -0.01250 -0.00160 -0.01399 2.53943 R2 2.53679 -0.00828 -0.01642 0.00925 -0.00697 2.52981 R3 1.99339 0.02314 0.03751 0.00437 0.04188 2.03528 R4 2.50879 -0.01229 -0.02329 -0.00103 -0.02429 2.48450 R5 2.59193 0.01366 0.02026 0.00003 0.02033 2.61226 R6 1.99172 0.02009 0.03304 0.00085 0.03389 2.02561 R7 2.89193 -0.00633 -0.02030 -0.00161 -0.02191 2.87002 R8 2.60587 0.03139 0.04074 0.01821 0.05896 2.66482 R9 2.07523 0.00165 0.00268 -0.00120 0.00148 2.07671 R10 2.07320 0.00068 0.00107 -0.00127 -0.00020 2.07300 R11 2.66568 0.00145 0.00242 -0.00044 0.00177 2.66745 R12 2.64318 0.00021 0.00346 -0.00630 -0.00297 2.64021 R13 2.57532 0.01671 0.02414 0.00239 0.02650 2.60182 R14 2.52086 0.01907 0.02370 0.00131 0.02501 2.54587 R15 2.54702 -0.00581 -0.01281 0.01056 -0.00233 2.54469 R16 2.53560 -0.00717 -0.01474 0.01260 -0.00205 2.53355 R17 2.57390 0.01319 0.02157 0.00505 0.02664 2.60054 R18 2.93411 0.00162 0.00252 0.00723 0.00968 2.94379 R19 2.70426 0.00038 -0.00170 0.00168 -0.00020 2.70406 R20 2.07619 0.00073 0.00229 -0.00138 0.00091 2.07710 R21 2.91245 0.00004 0.00135 0.01258 0.01407 2.92651 R22 2.69330 -0.00328 -0.00322 -0.01292 -0.01614 2.67716 R23 2.07436 0.00163 0.00410 -0.00053 0.00357 2.07793 R24 2.91391 0.00046 0.00263 0.00139 0.00411 2.91802 R25 2.68135 -0.00646 -0.01009 -0.01151 -0.02160 2.65975 R26 2.07433 0.00166 0.00383 0.00118 0.00500 2.07933 R27 2.71717 0.00374 0.00430 0.00928 0.01358 2.73075 R28 2.69531 -0.00369 -0.00838 -0.00408 -0.01244 2.68287 R29 2.07460 -0.00003 0.00018 0.00075 0.00094 2.07554 R30 1.84613 0.03170 0.03384 0.00546 0.03931 1.88543 R31 1.84573 0.03165 0.03383 0.00521 0.03904 1.88477 R32 1.84141 -0.00423 -0.00760 0.00108 -0.00652 1.83490 R33 1.84207 -0.00284 -0.00561 0.00155 -0.00406 1.83802 R34 2.87398 0.07669 0.06808 0.01749 0.08557 2.95956 R35 1.76029 0.04219 0.03721 0.00716 0.04438 1.80467 R36 2.86745 0.07602 0.06652 0.02452 0.09105 2.95850 R37 1.75454 0.04359 0.03673 0.01306 0.04978 1.80432 R38 2.85721 0.07213 0.06308 0.02308 0.08617 2.94337 R39 1.75637 0.04277 0.03659 0.01237 0.04896 1.80533 R40 2.76481 0.01445 0.01475 -0.00789 0.00686 2.77167 R41 2.77522 0.01604 0.01765 -0.01054 0.00712 2.78234 R42 2.88368 0.06592 0.06115 0.01814 0.07930 2.96297 R43 2.90016 0.07945 0.07122 0.02309 0.09430 2.99446 R44 2.90249 0.07609 0.06894 0.02425 0.09319 2.99569 A1 2.17809 0.01965 0.06473 -0.01589 0.04907 2.22716 A2 2.05273 -0.01036 -0.03624 0.00573 -0.03063 2.02211 A3 2.05236 -0.00929 -0.02849 0.01016 -0.01845 2.03392 A4 1.96967 0.00251 0.01043 -0.00216 0.00790 1.97757 A5 2.15820 0.00266 0.01518 0.00979 0.02462 2.18282 A6 2.15529 -0.00518 -0.02562 -0.00792 -0.03381 2.12148 A7 1.93978 -0.00441 -0.02443 0.00044 -0.02394 1.91584 A8 1.88555 0.00122 0.00923 0.01140 0.02035 1.90589 A9 1.89631 0.00228 0.01935 -0.00895 0.01015 1.90646 A10 1.92294 0.00124 -0.00105 -0.00975 -0.01065 1.91228 A11 1.92590 0.00046 -0.00645 0.00678 0.00048 1.92638 A12 1.89216 -0.00068 0.00484 0.00016 0.00459 1.89675 A13 2.04296 -0.00654 -0.01696 -0.00188 -0.01915 2.02381 A14 2.31716 -0.00011 -0.00264 0.00868 0.00628 2.32343 A15 1.92307 0.00665 0.01961 -0.00682 0.01281 1.93587 A16 2.13725 -0.00035 -0.00417 -0.00124 -0.00524 2.13201 A17 2.06662 0.00031 0.00457 0.00273 0.00694 2.07357 A18 2.07931 0.00004 -0.00039 -0.00150 -0.00172 2.07759 A19 2.16692 0.01326 0.04035 -0.00235 0.03786 2.20478 A20 1.85349 -0.00849 -0.02144 0.00672 -0.01488 1.83861 A21 2.26257 -0.00477 -0.01917 -0.00404 -0.02322 2.23935 A22 1.97548 0.00025 -0.00521 0.01246 0.00734 1.98283 A23 1.91532 -0.00231 -0.01548 0.00873 -0.00664 1.90868 A24 1.90832 0.00174 0.01192 -0.00754 0.00427 1.91260 A25 1.86110 0.00246 0.01464 -0.00717 0.00722 1.86831 A26 1.90868 -0.00233 -0.02291 0.00309 -0.01978 1.88890 A27 1.89294 0.00016 0.01794 -0.01041 0.00772 1.90066 A28 1.80809 -0.00222 -0.00828 0.00466 -0.00389 1.80420 A29 1.94784 0.00360 0.01039 -0.00381 0.00596 1.95379 A30 1.95315 -0.00147 -0.01321 0.00231 -0.01102 1.94213 A31 1.96043 -0.00321 -0.03520 0.00459 -0.03044 1.92999 A32 1.90580 0.00108 0.00550 0.00465 0.01037 1.91617 A33 1.88849 0.00194 0.03775 -0.01129 0.02664 1.91513 A34 1.80357 -0.00055 0.00035 -0.00278 -0.00251 1.80106 A35 1.96283 -0.00175 -0.02202 0.00781 -0.01425 1.94858 A36 1.90295 -0.00041 -0.00652 0.00797 0.00150 1.90445 A37 1.97902 0.00204 0.00524 -0.00258 0.00257 1.98159 A38 1.89833 -0.00205 -0.01625 -0.00237 -0.01878 1.87955 A39 1.91304 0.00241 0.03618 -0.00744 0.02885 1.94189 A40 2.00089 0.00193 0.00261 -0.00099 0.00172 2.00262 A41 1.81644 0.00265 0.01154 0.00002 0.01124 1.82768 A42 1.90727 -0.00172 -0.00580 -0.00475 -0.01110 1.89617 A43 1.91829 -0.00522 -0.03957 0.01583 -0.02367 1.89462 A44 1.89740 -0.00022 -0.00974 -0.00058 -0.01010 1.88730 A45 1.92207 0.00279 0.04478 -0.01010 0.03467 1.95674 A46 2.08742 -0.00080 -0.00441 -0.00012 -0.00453 2.08289 A47 2.10276 -0.00003 0.00003 -0.00124 -0.00121 2.10156 A48 2.09296 0.00082 0.00437 0.00133 0.00569 2.09866 A49 2.09928 -0.00764 -0.02953 0.00703 -0.02257 2.07672 A50 2.01228 -0.01904 -0.06319 0.01033 -0.05247 1.95981 A51 1.82813 -0.00246 -0.01186 0.00598 -0.00601 1.82213 A52 1.85039 0.00179 0.00373 -0.00414 -0.00058 1.84981 A53 2.23248 -0.00060 -0.00362 0.00627 0.00257 2.23504 A54 2.20029 -0.00119 -0.00013 -0.00192 -0.00216 2.19814 A55 1.84949 0.00406 0.01935 0.00298 0.02233 1.87182 A56 1.85841 0.00342 0.01712 0.00077 0.01789 1.87629 A57 2.09552 -0.00032 -0.02313 -0.03690 -0.06003 2.03548 A58 2.05857 -0.00612 -0.05642 -0.01432 -0.07074 1.98783 A59 2.04871 -0.00524 -0.05449 -0.00476 -0.05925 1.98946 A60 1.85987 -0.00288 -0.00732 0.01736 0.00971 1.86958 A61 2.20045 -0.00303 -0.02464 -0.01937 -0.04401 2.15643 A62 2.30317 0.01289 0.00604 0.00327 0.00931 2.31249 A63 1.87293 0.00082 -0.01704 0.00433 -0.01880 1.85414 A64 1.92706 0.00637 0.04521 -0.01411 0.03071 1.95777 A65 1.83534 -0.00986 -0.06044 0.02027 -0.04406 1.79128 A66 1.98632 0.01043 0.06607 -0.02096 0.04541 2.03174 A67 1.84734 -0.01681 -0.08464 0.00726 -0.08027 1.76707 A68 1.98494 0.00665 0.04093 0.00693 0.04957 2.03451 A69 1.96615 0.01478 0.08180 -0.02199 0.06080 2.02694 A70 1.85500 -0.00899 -0.05578 0.00388 -0.05892 1.79608 A71 1.85459 -0.01450 -0.08061 0.01222 -0.07401 1.78058 A72 1.95137 0.01113 0.07187 -0.01451 0.05779 2.00916 A73 1.99520 0.00283 0.03016 0.00559 0.03747 2.03267 A74 1.83027 -0.00856 -0.05993 0.01836 -0.04843 1.78184 D1 0.00673 0.00019 0.00418 0.00003 0.00397 0.01070 D2 -3.13558 0.00017 0.00720 -0.00402 0.00294 -3.13263 D3 -0.00415 0.00016 0.00619 0.00577 0.01172 0.00758 D4 3.13815 0.00018 0.00318 0.00982 0.01276 -3.13227 D5 -0.00445 -0.00006 0.00982 -0.03345 -0.02374 -0.02819 D6 -3.13898 0.00052 0.01150 0.01116 0.02382 -3.11516 D7 0.00710 -0.00006 -0.02204 0.05441 0.03247 0.03957 D8 -3.12739 -0.00023 -0.01756 0.02248 0.00495 -3.12244 D9 -3.14155 -0.00061 -0.02356 0.00997 -0.01294 3.12870 D10 0.00715 -0.00077 -0.01908 -0.02195 -0.04046 -0.03331 D11 -3.06704 0.00101 0.08437 -0.11661 -0.03228 -3.09932 D12 1.13952 -0.00067 0.07992 -0.12161 -0.04159 1.09793 D13 -0.93468 -0.00054 0.06004 -0.10960 -0.04959 -0.98427 D14 -0.95547 0.00063 0.07409 -0.12101 -0.04717 -1.00263 D15 -3.03209 -0.00105 0.06964 -0.12602 -0.05647 -3.08856 D16 1.17689 -0.00092 0.04975 -0.11400 -0.06448 1.11241 D17 1.09386 0.00173 0.09492 -0.11941 -0.02437 1.06950 D18 -0.98276 0.00004 0.09047 -0.12441 -0.03368 -1.01643 D19 -3.05696 0.00018 0.07058 -0.11240 -0.04168 -3.09864 D20 -3.05270 0.00013 0.00738 0.01488 0.02230 -3.03040 D21 1.14103 0.00064 0.01240 0.00673 0.01896 1.15999 D22 -0.94779 0.00040 0.01116 0.00843 0.01972 -0.92807 D23 3.12338 0.00033 0.01024 0.00005 0.01045 3.13382 D24 -0.01922 0.00012 0.00281 0.00129 0.00438 -0.01484 D25 -0.01970 0.00025 0.01433 -0.01592 -0.00146 -0.02116 D26 3.12089 0.00004 0.00691 -0.01468 -0.00752 3.11336 D27 0.02292 0.00043 0.00812 0.00487 0.01372 0.03664 D28 -3.13862 -0.00032 -0.01659 0.02035 0.00371 -3.13491 D29 -3.11751 0.00050 0.00495 0.01736 0.02303 -3.09449 D30 0.00413 -0.00025 -0.01976 0.03283 0.01301 0.01715 D31 -3.14009 0.00027 0.00236 0.01485 0.01753 -3.12255 D32 0.00010 0.00018 0.00618 -0.00031 0.00605 0.00615 D33 3.05851 0.00127 0.02573 0.01966 0.04547 3.10398 D34 -0.09226 0.00117 0.02457 0.01584 0.04049 -0.05176 D35 -0.08207 0.00148 0.03321 0.01841 0.05154 -0.03053 D36 3.05035 0.00138 0.03205 0.01459 0.04656 3.09691 D37 0.00574 -0.00020 -0.00819 -0.00369 -0.01184 -0.00610 D38 -3.13683 -0.00041 -0.01535 -0.00249 -0.01771 3.12865 D39 -0.01126 -0.00058 -0.01258 -0.00820 -0.02096 -0.03222 D40 -3.12798 0.00032 0.01823 -0.02763 -0.00901 -3.13699 D41 -0.00649 0.00022 0.02463 -0.05048 -0.02581 -0.03230 D42 3.12816 0.00038 0.02025 -0.01927 0.00098 3.12915 D43 3.11367 -0.00031 -0.00190 -0.03381 -0.03513 3.07853 D44 -0.03486 -0.00015 -0.00629 -0.00260 -0.00835 -0.04321 D45 -2.28152 0.00071 0.01992 0.01267 0.03251 -2.24901 D46 1.88859 0.00403 0.06168 0.00634 0.06806 1.95665 D47 -0.23066 -0.00000 0.01509 0.02198 0.03721 -0.19345 D48 -0.17387 -0.00035 0.00749 0.02619 0.03363 -0.14024 D49 -2.28696 0.00297 0.04924 0.01985 0.06919 -2.21776 D50 1.87698 -0.00106 0.00266 0.03550 0.03834 1.91533 D51 1.86951 -0.00000 0.02505 0.01159 0.03641 1.90592 D52 -0.24357 0.00331 0.06681 0.00526 0.07197 -0.17161 D53 -2.36282 -0.00072 0.02022 0.02090 0.04112 -2.32170 D54 2.70839 0.00073 -0.02090 -0.00874 -0.02962 2.67878 D55 0.56267 0.00026 -0.01466 -0.02455 -0.03910 0.52357 D56 -1.49113 0.00159 -0.00463 -0.01901 -0.02371 -1.51484 D57 -0.23984 0.00030 0.00078 -0.01395 -0.01327 -0.25312 D58 -2.38048 -0.00087 0.00637 -0.01330 -0.00713 -2.38760 D59 1.77713 -0.00249 -0.02046 -0.01462 -0.03527 1.74186 D60 1.86473 0.00156 -0.01097 -0.01323 -0.02395 1.84078 D61 -0.27590 0.00039 -0.00538 -0.01259 -0.01780 -0.29371 D62 -2.40149 -0.00122 -0.03221 -0.01390 -0.04594 -2.44743 D63 -2.32347 0.00268 0.01794 -0.02133 -0.00327 -2.32675 D64 1.81908 0.00151 0.02353 -0.02068 0.00287 1.82195 D65 -0.30650 -0.00011 -0.00330 -0.02200 -0.02527 -0.33177 D66 -1.09363 -0.00204 -0.03688 -0.02141 -0.05865 -1.15228 D67 -3.11548 0.00047 -0.01052 -0.02773 -0.03843 3.12927 D68 1.06270 -0.00018 -0.02142 -0.02882 -0.04970 1.01300 D69 2.67649 -0.00207 -0.04397 0.01635 -0.02752 2.64896 D70 0.58063 0.00150 -0.00443 -0.00262 -0.00688 0.57376 D71 -1.47211 -0.00232 -0.05934 0.01127 -0.04781 -1.51992 D72 -1.47688 -0.00345 -0.06774 0.02263 -0.04512 -1.52201 D73 2.71044 0.00012 -0.02821 0.00366 -0.02447 2.68597 D74 0.65770 -0.00370 -0.08311 0.01755 -0.06541 0.59229 D75 0.65622 -0.00047 -0.02965 0.00964 -0.02015 0.63607 D76 -1.43963 0.00311 0.00989 -0.00933 0.00050 -1.43914 D77 2.79081 -0.00071 -0.04502 0.00456 -0.04044 2.75037 D78 3.09182 -0.00124 -0.04114 -0.05763 -0.09867 2.99315 D79 1.05338 -0.00071 -0.02984 -0.05771 -0.08738 0.96599 D80 -1.07153 -0.00123 -0.03841 -0.04747 -0.08616 -1.15769 D81 -1.50853 -0.00149 -0.02876 -0.06475 -0.09357 -1.60210 D82 1.64151 -0.00170 -0.02343 -0.10272 -0.12626 1.51525 D83 0.52982 -0.00053 -0.04025 -0.05433 -0.09464 0.43518 D84 -2.60332 -0.00073 -0.03492 -0.09230 -0.12733 -2.73065 D85 2.63473 -0.00042 -0.01555 -0.05744 -0.07280 2.56193 D86 -0.49841 -0.00063 -0.01022 -0.09541 -0.10549 -0.60390 D87 -0.71878 -0.00042 0.01531 0.01242 0.02751 -0.69127 D88 -2.86954 -0.00150 0.02666 0.00509 0.03155 -2.83799 D89 1.32370 0.00031 0.03460 0.00217 0.03775 1.36145 D90 -0.87727 0.01361 0.07656 -0.01780 0.05746 -0.81981 D91 -3.05110 -0.00393 -0.02059 0.01429 -0.00686 -3.05796 D92 1.08411 -0.00945 -0.05936 0.00132 -0.05618 1.02793 D93 -1.37478 -0.01323 -0.08457 -0.00324 -0.08599 -1.46077 D94 0.76268 0.00224 0.00078 -0.03168 -0.02967 0.73302 D95 2.95520 0.00515 0.03646 -0.03135 0.00205 2.95725 D96 0.72742 0.00332 0.01256 -0.02407 -0.01071 0.71670 D97 -1.41528 -0.01350 -0.08869 0.00490 -0.07920 -1.49448 D98 2.92495 0.00617 0.04917 -0.02268 0.02110 2.94606 D99 -3.01690 0.01277 0.07690 -0.03991 0.03331 -2.98359 D100 1.11431 -0.00633 -0.03057 -0.00639 -0.03721 1.07710 D101 -1.05701 -0.01073 -0.07197 -0.01686 -0.08489 -1.14190 D102 -3.03977 0.00386 0.03910 -0.02885 0.00600 -3.03377 D103 -1.06035 -0.00645 -0.05137 -0.01230 -0.05924 -1.11959 D104 1.13301 -0.00122 -0.00091 -0.02909 -0.03019 1.10283 D105 -1.34495 -0.00981 -0.06321 0.00427 -0.05420 -1.39915 D106 0.83482 0.00017 0.00290 -0.01105 -0.00829 0.82653 D107 2.97805 0.00977 0.06968 -0.01284 0.05224 3.03030 Item Value Threshold Converged? Maximum Force 0.079454 0.002500 NO RMS Force 0.014802 0.001667 NO Maximum Displacement 0.781863 0.010000 NO RMS Displacement 0.123778 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.365177 0.000000 3 C 7.953927 4.809608 0.000000 4 C 2.678699 2.127096 6.708227 0.000000 5 C 2.317975 3.525405 8.093257 1.411555 0.000000 6 C 2.225104 2.202840 5.948394 1.397139 2.381349 7 C 6.635189 4.134709 1.518747 5.746519 7.066678 8 C 6.390840 4.478440 2.574532 5.833837 7.065244 9 C 4.968110 3.451245 3.634438 4.472374 5.630914 10 C 4.369649 2.542029 3.592570 3.614634 4.854327 11 N 3.545373 4.291888 9.053317 2.414883 1.347217 12 N 1.343807 4.435071 8.621129 2.374365 1.346594 13 N 1.338720 3.515766 6.650272 2.443073 2.815800 14 N 4.031856 1.314740 6.115578 1.376824 2.558340 15 N 3.560005 1.382347 4.612322 2.205301 3.521460 16 O 6.785325 5.652006 3.507868 6.738741 7.852420 17 O 4.572974 4.391690 4.875996 4.833536 5.734789 18 O 12.852944 9.632092 4.959172 11.617621 13.012882 19 O 12.538622 8.751271 4.750673 10.859443 12.268766 20 O 10.254095 6.795178 3.804545 8.673717 9.994944 21 O 13.279491 9.714421 5.660089 11.736044 13.117324 22 O 10.002621 5.966592 3.241638 8.065391 9.448427 23 O 5.636942 2.810016 2.407272 4.451577 5.798632 24 O 8.436247 5.124195 1.410164 7.044636 8.421912 25 O 10.842421 7.413597 3.073783 9.417992 10.812353 26 P 12.399289 8.864980 4.546794 10.911044 12.312832 27 P 9.812632 6.158687 2.625113 8.178257 9.562868 28 H 1.077021 5.389612 8.665202 3.755324 3.269810 29 H 5.418714 1.071904 4.169513 3.170764 4.546755 30 H 8.738874 5.824438 1.098950 7.670007 9.037839 31 H 7.973871 4.471046 1.096985 6.477428 7.879475 32 H 6.851449 4.847708 2.152626 6.265028 7.514982 33 H 7.148774 4.895101 2.601359 6.392234 7.647288 34 H 5.193378 3.157266 3.868241 4.305810 5.487688 35 H 4.099562 3.337637 4.173982 3.951770 5.013395 36 H 3.845711 5.267845 10.000984 3.310018 2.031681 37 H 4.354779 4.111448 8.915974 2.625298 2.042075 38 H 7.718677 6.329506 3.355264 7.571090 8.731138 39 H 3.688453 4.111003 5.539870 4.156654 4.916373 40 H 12.501993 9.368337 4.641754 11.333910 12.725523 41 H 13.454227 9.602175 5.699646 11.720271 13.126243 42 H 10.007928 6.484298 4.234964 8.304937 9.586459 6 7 8 9 10 6 C 0.000000 7 C 4.782257 0.000000 8 C 4.758945 1.557786 0.000000 9 C 3.382209 2.437404 1.548645 0.000000 10 C 2.513275 2.293281 2.423691 1.544152 0.000000 11 N 3.640384 8.153161 8.214597 6.799302 6.023132 12 N 2.673067 7.426522 7.282377 5.817689 5.139049 13 N 1.340697 5.306785 5.078347 3.698257 3.058067 14 N 2.284991 5.430003 5.700123 4.519987 3.647265 15 N 1.376149 3.551868 3.707393 2.518004 1.445051 16 O 5.506730 2.466407 1.416693 2.438802 3.292166 17 O 3.608972 3.576965 2.446899 1.407481 2.470062 18 O 10.892427 6.232444 6.934366 8.348442 8.492983 19 O 10.403278 6.258870 7.018726 8.176476 8.259211 20 O 8.236335 4.781091 6.235226 7.060594 6.362269 21 O 11.220963 7.002231 8.091718 9.292973 9.055648 22 O 7.806172 4.558409 5.675049 6.385316 6.022748 23 O 3.621727 1.430928 2.404400 2.348179 1.419714 24 O 6.400734 2.396653 3.800763 4.689126 4.222631 25 O 8.800658 4.437117 5.502426 6.701836 6.542258 26 P 10.336456 5.953283 6.887311 8.142642 8.083549 27 P 7.705686 3.904991 5.189625 6.098583 5.673045 28 H 3.206120 7.272045 6.928324 5.557141 5.080045 29 H 3.223971 3.817939 4.347312 3.636465 2.843137 30 H 6.826352 2.147566 2.791118 4.148476 4.381501 31 H 5.877748 2.146517 2.821170 3.631575 3.734705 32 H 5.193752 1.099155 2.169311 3.082381 2.761515 33 H 5.452098 2.208824 1.099593 2.181835 3.260808 34 H 3.488061 3.010634 2.173744 1.100335 2.151217 35 H 2.673708 2.722009 2.872884 2.162175 1.098327 36 H 4.412874 9.051220 9.058020 7.607560 6.871198 37 H 3.996705 8.163050 8.324569 6.979657 6.172775 38 H 6.370557 2.662291 1.940501 3.272371 4.033618 39 H 2.962263 4.219021 3.275992 1.936623 2.595791 40 H 10.569634 5.878874 6.391783 7.838270 8.141389 41 H 11.305530 7.209371 7.937108 9.089767 9.193129 42 H 7.993694 5.074967 6.571842 7.210880 6.356222 11 12 13 14 15 11 N 0.000000 12 N 2.321511 0.000000 13 N 4.162235 2.406993 0.000000 14 N 3.072789 3.712435 3.576848 0.000000 15 N 4.619924 4.028484 2.445101 2.253340 0.000000 16 O 9.089729 7.849792 5.503294 6.816090 4.667363 17 O 6.984371 5.608296 3.419721 5.235303 3.251433 18 O 13.909161 13.560821 11.532345 10.895023 9.559236 19 O 12.978687 13.028716 11.281689 9.906421 9.027146 20 O 10.712914 10.701687 9.086627 7.856246 6.990638 21 O 13.859044 13.815978 12.025774 10.860613 9.886513 22 O 10.057325 10.320819 8.843664 7.021475 6.466033 23 O 6.831002 6.277099 4.365289 4.083622 2.325799 24 O 9.305291 9.021742 7.176422 6.362549 5.079914 25 O 11.649479 11.442101 9.560766 8.638606 7.455808 26 P 13.106557 12.980031 11.116717 10.066810 8.979441 27 P 10.316592 10.287382 8.590350 7.315713 6.369049 28 H 4.376759 2.056273 2.059222 5.107935 4.472853 29 H 5.192760 5.502651 4.497092 2.120579 2.147223 30 H 10.039536 9.490987 7.412742 7.136239 5.528277 31 H 8.747206 8.522647 6.715863 5.740034 4.515962 32 H 8.657980 7.745348 5.530303 6.092497 4.100331 33 H 8.719450 7.956624 5.875053 6.110347 4.355568 34 H 6.530521 5.845671 4.038081 4.162951 2.602809 35 H 6.267787 5.053300 2.788061 4.270673 2.069411 36 H 0.997727 2.508831 4.710289 4.066665 5.503112 37 H 0.997378 3.229214 4.766459 2.804247 4.730268 38 H 9.949734 8.772208 6.423408 7.549621 5.439867 39 H 6.172176 4.709564 2.634713 4.745735 2.950146 40 H 13.651374 13.240571 11.173850 10.648776 9.245272 41 H 13.796960 13.917117 12.205940 10.727650 9.929897 42 H 10.220205 10.354575 8.909291 7.441194 6.802363 16 17 18 19 20 16 O 0.000000 17 O 2.594667 0.000000 18 O 7.185946 9.371415 0.000000 19 O 7.721457 9.404585 2.504932 0.000000 20 O 6.954451 8.309091 4.642787 4.251497 0.000000 21 O 8.595239 10.486511 2.517487 2.577772 3.498659 22 O 6.740616 7.765647 4.758612 3.197639 2.571803 23 O 3.471162 3.580285 7.290811 6.977213 4.963518 24 O 4.624058 5.941199 4.741161 4.482567 2.444487 25 O 6.085635 7.893756 2.459519 2.435069 2.442825 26 P 7.405162 9.316661 1.566131 1.565569 3.458119 27 P 6.034685 7.399995 4.030071 3.305318 1.557566 28 H 7.125523 4.922707 13.495671 13.329245 11.032342 29 H 5.645482 4.808185 8.822340 7.788120 6.001079 30 H 3.390792 5.232918 4.204459 4.383194 4.163010 31 H 4.005311 4.964812 5.333881 4.636503 4.238495 32 H 2.454164 3.937610 6.221539 6.623738 4.763673 33 H 2.065874 3.067367 6.590408 6.513593 6.405877 34 H 3.279193 2.077249 8.558851 8.090944 7.306173 35 H 3.292313 2.560889 8.878891 8.902768 6.709989 36 H 9.864907 7.664995 14.876827 13.972600 11.667220 37 H 9.317239 7.344172 13.671910 12.586636 10.382282 38 H 0.970986 3.554161 6.408353 7.163724 6.664255 39 H 3.535156 0.972637 10.199341 10.110077 8.814998 40 H 6.609040 8.809909 0.954988 2.674045 5.071356 41 H 8.628862 10.314949 2.906489 0.954807 4.973223 42 H 7.386352 8.481605 5.561896 4.926686 0.955339 21 22 23 24 25 21 O 0.000000 22 O 4.115557 0.000000 23 O 7.683053 4.667994 0.000000 24 O 4.850631 2.566325 2.837769 0.000000 25 O 2.596393 2.600203 5.210154 2.452096 0.000000 26 P 1.466704 3.461805 6.762445 4.022586 1.584602 27 P 3.559483 1.472350 4.264278 1.567938 1.585248 28 H 14.021556 10.889836 6.397327 9.182633 11.566641 29 H 8.816384 4.961918 2.587347 4.409903 6.579846 30 H 5.346726 3.699628 3.352833 2.057718 2.791168 31 H 5.962295 2.948958 2.639424 2.066162 3.471317 32 H 7.003182 5.098517 2.067514 2.627049 4.541778 33 H 7.894618 5.466437 3.084638 3.989677 5.342434 34 H 9.453370 6.249004 2.760534 4.967197 6.891617 35 H 9.466900 6.745569 2.096632 4.679839 6.992588 36 H 14.838894 11.052804 7.747610 10.263816 12.623548 37 H 13.498258 9.611225 6.805394 9.099949 11.375776 38 H 7.975435 6.543295 3.920852 4.437864 5.550547 39 H 11.184464 8.250944 3.910719 6.512034 8.596182 40 H 3.372695 4.867001 7.023699 4.701102 2.689706 41 H 2.750941 3.939860 7.912570 5.415979 3.310399 42 H 4.246064 2.738747 4.985389 2.857745 3.316837 26 27 28 29 30 26 P 0.000000 27 P 2.901352 0.000000 28 H 13.129835 10.612874 0.000000 29 H 7.975818 5.284383 6.427791 0.000000 30 H 4.106451 2.948575 9.378948 5.213428 0.000000 31 H 4.792775 2.867548 8.758463 3.706612 1.784128 32 H 6.061533 4.164318 7.383093 4.637369 2.500879 33 H 6.586814 5.160657 7.723880 4.610821 2.620161 34 H 8.263988 6.216745 5.885500 3.252716 4.433198 35 H 8.557327 6.201604 4.646522 3.771707 4.858781 36 H 14.089810 11.296435 4.488992 6.185226 10.973892 37 H 12.783864 9.987909 5.262232 4.871218 9.935584 38 H 6.772832 5.734677 8.063983 6.193590 2.950934 39 H 10.052538 7.965417 4.046001 4.718371 6.017951 40 H 2.169167 4.209081 13.124761 8.587333 3.766571 41 H 2.138603 4.167240 14.256673 8.616422 5.316442 42 H 4.299732 2.132732 10.825090 5.698211 4.781384 31 32 33 34 35 31 H 0.000000 32 H 3.056833 0.000000 33 H 2.534715 2.981983 0.000000 34 H 3.540823 3.877179 2.306838 0.000000 35 H 4.541652 2.756610 3.885956 3.028232 0.000000 36 H 9.712862 9.518529 9.581572 7.364521 7.034555 37 H 8.532282 8.737519 8.755670 6.614047 6.548018 38 H 3.967582 2.514787 2.285602 4.013347 4.054999 39 H 5.558284 4.596162 3.887099 2.356733 2.645251 40 H 4.961713 5.938345 5.954746 8.020471 8.557723 41 H 5.542887 7.575512 7.389072 8.965146 9.851485 42 H 4.559766 5.112998 6.798835 7.411828 6.718171 36 37 38 39 40 36 H 0.000000 37 H 1.729933 0.000000 38 H 10.749756 10.132043 0.000000 39 H 6.799815 6.604141 4.501115 0.000000 40 H 14.611791 13.444447 5.811916 9.666478 0.000000 41 H 14.792940 13.370349 8.050024 11.020785 3.155385 42 H 11.165562 9.843667 7.205711 8.893443 5.979029 41 42 41 H 0.000000 42 H 5.608188 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.413631 0.604559 -0.882980 2 6 0 -2.842460 -1.347135 0.695752 3 6 0 1.464432 0.736644 0.204965 4 6 0 -4.927125 -1.298865 0.275771 5 6 0 -6.318640 -1.481028 0.124151 6 6 0 -4.408334 -0.103648 -0.228523 7 6 0 0.165182 1.288012 -0.355867 8 6 0 -0.448961 2.433150 0.503311 9 6 0 -1.913756 1.976758 0.713987 10 6 0 -2.086178 0.852287 -0.330159 11 7 0 -6.947807 -2.590968 0.556790 12 7 0 -7.039906 -0.508637 -0.465379 13 7 0 -5.107917 0.887741 -0.798786 14 7 0 -3.934191 -2.064410 0.844691 15 7 0 -3.056632 -0.158177 0.023893 16 8 0 -0.407484 3.679694 -0.168572 17 8 0 -2.818495 3.041983 0.547423 18 8 0 6.384092 1.342155 0.051049 19 8 0 5.818892 -0.516895 1.631925 20 8 0 3.506406 -1.869511 -1.669297 21 8 0 6.764159 -1.026788 -0.711446 22 8 0 3.086870 -1.991006 0.865146 23 8 0 -0.807877 0.240585 -0.415916 24 8 0 1.976071 -0.252027 -0.660666 25 8 0 4.392017 -0.060033 -0.287676 26 15 0 5.922369 -0.153094 0.112732 27 15 0 3.227427 -1.134924 -0.324468 28 1 0 -7.039755 1.352636 -1.339406 29 1 0 -1.861173 -1.647648 1.005180 30 1 0 2.192429 1.554260 0.300957 31 1 0 1.277918 0.313778 1.199838 32 1 0 0.336290 1.673632 -1.370836 33 1 0 0.057864 2.518389 1.475405 34 1 0 -2.010055 1.523820 1.712140 35 1 0 -2.393839 1.302592 -1.283517 36 1 0 -7.938003 -2.661930 0.457108 37 1 0 -6.428703 -3.340145 0.961792 38 1 0 0.527344 3.923978 -0.264676 39 1 0 -3.716124 2.667547 0.556541 40 1 0 5.923920 1.955974 0.619795 41 1 0 6.649918 -0.774121 2.025483 42 1 0 2.999833 -2.670971 -1.786422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4045934 0.0596042 0.0542392 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2982.1113822089 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.91938124 A.U. after 16 cycles Convg = 0.4916D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034695325 RMS 0.005903589 Step number 4 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 5.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00301 0.00933 0.01177 0.01332 Eigenvalues --- 0.01343 0.01832 0.02095 0.02173 0.02224 Eigenvalues --- 0.02226 0.02264 0.02318 0.02364 0.02385 Eigenvalues --- 0.02410 0.02468 0.02894 0.02903 0.03046 Eigenvalues --- 0.03717 0.04271 0.04976 0.05118 0.05238 Eigenvalues --- 0.05250 0.05290 0.05330 0.05367 0.05457 Eigenvalues --- 0.05458 0.05503 0.05508 0.05910 0.05915 Eigenvalues --- 0.06087 0.06127 0.07725 0.08405 0.10232 Eigenvalues --- 0.11585 0.13408 0.13894 0.14121 0.14182 Eigenvalues --- 0.14361 0.14716 0.15190 0.15626 0.15981 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16070 0.16971 0.17104 Eigenvalues --- 0.19013 0.19915 0.21507 0.21644 0.21765 Eigenvalues --- 0.22022 0.22103 0.23582 0.23634 0.24572 Eigenvalues --- 0.24986 0.24998 0.24999 0.25013 0.25059 Eigenvalues --- 0.25761 0.25911 0.27342 0.28009 0.28230 Eigenvalues --- 0.33905 0.34028 0.34165 0.34225 0.34245 Eigenvalues --- 0.34293 0.38301 0.38577 0.39815 0.40289 Eigenvalues --- 0.41351 0.41533 0.43169 0.44050 0.44479 Eigenvalues --- 0.49420 0.50354 0.50951 0.51133 0.51447 Eigenvalues --- 0.51694 0.52736 0.53305 0.54512 0.55839 Eigenvalues --- 0.56807 0.61138 0.62125 0.64447 0.66001 Eigenvalues --- 0.76828 0.77161 0.80625 0.92594 0.93660 Eigenvalues --- 0.96594 0.99334 0.99544 0.99834 1.01972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.724 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.63303 -0.63303 Cosine: 0.724 > 0.500 Length: 1.379 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.24123926 RMS(Int)= 0.01247045 Iteration 2 RMS(Cart)= 0.04612419 RMS(Int)= 0.00062242 Iteration 3 RMS(Cart)= 0.00110701 RMS(Int)= 0.00048897 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00048897 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53943 -0.00158 -0.00818 0.00154 -0.00666 2.53277 R2 2.52981 -0.00124 -0.00408 0.00458 0.00056 2.53037 R3 2.03528 0.00715 0.02448 -0.00192 0.02256 2.05784 R4 2.48450 -0.00205 -0.01420 0.00543 -0.00885 2.47565 R5 2.61226 0.00407 0.01189 -0.00108 0.01075 2.62301 R6 2.02561 0.00601 0.01981 -0.00247 0.01734 2.04295 R7 2.87002 -0.00145 -0.01281 0.00324 -0.00957 2.86044 R8 2.66482 0.01262 0.03447 0.00646 0.04093 2.70575 R9 2.07671 -0.00001 0.00087 -0.00259 -0.00173 2.07499 R10 2.07300 0.00020 -0.00011 -0.00023 -0.00035 2.07265 R11 2.66745 0.00049 0.00104 -0.00033 0.00064 2.66810 R12 2.64021 0.00018 -0.00174 -0.00038 -0.00200 2.63821 R13 2.60182 0.00511 0.01549 -0.00064 0.01486 2.61668 R14 2.54587 0.00455 0.01462 -0.00396 0.01066 2.55654 R15 2.54469 -0.00105 -0.00136 0.00261 0.00115 2.54585 R16 2.53355 -0.00137 -0.00120 0.00297 0.00186 2.53541 R17 2.60054 0.00204 0.01558 -0.00624 0.00937 2.60992 R18 2.94379 0.00120 0.00566 0.00448 0.00999 2.95377 R19 2.70406 -0.00024 -0.00012 -0.00023 -0.00058 2.70348 R20 2.07710 0.00027 0.00053 0.00010 0.00063 2.07773 R21 2.92651 -0.00026 0.00822 -0.00195 0.00642 2.93293 R22 2.67716 -0.00074 -0.00944 0.00097 -0.00847 2.66869 R23 2.07793 0.00051 0.00209 -0.00014 0.00194 2.07987 R24 2.91802 -0.00017 0.00240 -0.00221 0.00038 2.91840 R25 2.65975 -0.00217 -0.01263 -0.00041 -0.01304 2.64672 R26 2.07933 0.00069 0.00293 0.00064 0.00356 2.08290 R27 2.73075 0.00115 0.00794 -0.00019 0.00775 2.73850 R28 2.68287 -0.00314 -0.00727 -0.00781 -0.01503 2.66784 R29 2.07554 0.00024 0.00055 0.00115 0.00170 2.07724 R30 1.88543 0.01000 0.02298 -0.00152 0.02146 1.90689 R31 1.88477 0.00997 0.02282 -0.00158 0.02125 1.90602 R32 1.83490 -0.00113 -0.00381 0.00075 -0.00306 1.83184 R33 1.83802 0.00056 -0.00237 0.00437 0.00200 1.84001 R34 2.95956 0.03200 0.05003 0.01178 0.06181 3.02137 R35 1.80467 0.01547 0.02595 0.00291 0.02886 1.83353 R36 2.95850 0.03470 0.05323 0.01643 0.06966 3.02815 R37 1.80432 0.01570 0.02911 0.00256 0.03166 1.83599 R38 2.94337 0.03209 0.05038 0.01426 0.06463 3.00801 R39 1.80533 0.01500 0.02862 0.00172 0.03035 1.83567 R40 2.77167 0.00349 0.00401 -0.00187 0.00214 2.77380 R41 2.78234 0.00379 0.00416 -0.00219 0.00197 2.78431 R42 2.96297 0.02746 0.04636 0.01070 0.05706 3.02003 R43 2.99446 0.03257 0.05513 0.01179 0.06692 3.06139 R44 2.99569 0.03191 0.05448 0.01271 0.06719 3.06288 A1 2.22716 0.00536 0.02869 -0.00819 0.02050 2.24766 A2 2.02211 -0.00245 -0.01791 0.00775 -0.01027 2.01183 A3 2.03392 -0.00291 -0.01078 0.00048 -0.01042 2.02349 A4 1.97757 0.00082 0.00462 0.00207 0.00610 1.98367 A5 2.18282 0.00080 0.01439 -0.00005 0.01399 2.19681 A6 2.12148 -0.00158 -0.01977 0.00125 -0.01886 2.10262 A7 1.91584 -0.00201 -0.01400 -0.00538 -0.01934 1.89650 A8 1.90589 0.00000 0.01189 -0.00413 0.00747 1.91337 A9 1.90646 0.00187 0.00593 0.01373 0.01948 1.92594 A10 1.91228 0.00073 -0.00623 -0.00166 -0.00781 1.90447 A11 1.92638 -0.00029 0.00028 -0.00582 -0.00538 1.92100 A12 1.89675 -0.00027 0.00268 0.00339 0.00570 1.90245 A13 2.02381 -0.00173 -0.01119 0.00181 -0.00944 2.01437 A14 2.32343 -0.00031 0.00367 -0.00083 0.00275 2.32619 A15 1.93587 0.00204 0.00749 -0.00109 0.00638 1.94225 A16 2.13201 0.00051 -0.00307 0.00370 0.00069 2.13270 A17 2.07357 0.00004 0.00406 -0.00048 0.00346 2.07703 A18 2.07759 -0.00054 -0.00101 -0.00322 -0.00417 2.07343 A19 2.20478 0.00382 0.02213 -0.00394 0.01774 2.22252 A20 1.83861 -0.00184 -0.00870 0.00483 -0.00434 1.83427 A21 2.23935 -0.00201 -0.01357 -0.00230 -0.01637 2.22298 A22 1.98283 0.00007 0.00429 -0.00323 0.00135 1.98418 A23 1.90868 -0.00161 -0.00388 -0.01203 -0.01566 1.89302 A24 1.91260 0.00113 0.00250 0.00700 0.00939 1.92198 A25 1.86831 0.00144 0.00422 0.00850 0.01214 1.88045 A26 1.88890 -0.00117 -0.01156 -0.00279 -0.01429 1.87462 A27 1.90066 0.00015 0.00451 0.00288 0.00760 1.90826 A28 1.80420 -0.00130 -0.00227 -0.00157 -0.00436 1.79984 A29 1.95379 0.00110 0.00348 0.00224 0.00559 1.95938 A30 1.94213 -0.00003 -0.00644 0.00099 -0.00539 1.93674 A31 1.92999 -0.00054 -0.01780 0.00336 -0.01422 1.91577 A32 1.91617 0.00004 0.00606 -0.00811 -0.00185 1.91431 A33 1.91513 0.00061 0.01557 0.00260 0.01814 1.93327 A34 1.80106 -0.00062 -0.00147 -0.00217 -0.00391 1.79715 A35 1.94858 -0.00012 -0.00833 0.00580 -0.00252 1.94606 A36 1.90445 -0.00029 0.00087 -0.00637 -0.00547 1.89898 A37 1.98159 0.00061 0.00150 -0.00354 -0.00196 1.97963 A38 1.87955 -0.00057 -0.01098 0.00216 -0.00887 1.87068 A39 1.94189 0.00085 0.01686 0.00338 0.02026 1.96215 A40 2.00262 -0.00039 0.00101 -0.01020 -0.00896 1.99365 A41 1.82768 0.00221 0.00657 0.01352 0.01975 1.84742 A42 1.89617 -0.00082 -0.00649 -0.00264 -0.00954 1.88663 A43 1.89462 -0.00232 -0.01384 -0.00336 -0.01705 1.87757 A44 1.88730 0.00060 -0.00590 0.00378 -0.00218 1.88512 A45 1.95674 0.00077 0.02027 -0.00115 0.01920 1.97594 A46 2.08289 -0.00017 -0.00265 0.00082 -0.00184 2.08105 A47 2.10156 -0.00006 -0.00071 -0.00058 -0.00129 2.10027 A48 2.09866 0.00024 0.00333 -0.00026 0.00306 2.10172 A49 2.07672 -0.00202 -0.01319 0.00401 -0.00930 2.06742 A50 1.95981 -0.00548 -0.03068 0.00632 -0.02406 1.93574 A51 1.82213 -0.00160 -0.00351 -0.00216 -0.00583 1.81630 A52 1.84981 0.00061 -0.00034 -0.00108 -0.00156 1.84826 A53 2.23504 0.00167 0.00150 0.01187 0.01332 2.24836 A54 2.19814 -0.00228 -0.00126 -0.01068 -0.01200 2.18614 A55 1.87182 0.00137 0.01305 0.00020 0.01326 1.88508 A56 1.87629 0.00127 0.01046 0.00129 0.01175 1.88804 A57 2.03548 -0.00168 -0.03510 -0.01846 -0.05356 1.98192 A58 1.98783 -0.00224 -0.04136 -0.00482 -0.04618 1.94166 A59 1.98946 -0.00175 -0.03464 -0.00274 -0.03738 1.95208 A60 1.86958 -0.00176 0.00568 -0.00007 0.00472 1.87431 A61 2.15643 -0.00338 -0.02573 -0.01653 -0.04226 2.11417 A62 2.31249 0.00249 0.00544 -0.01383 -0.00838 2.30410 A63 1.85414 0.00094 -0.01099 0.00844 -0.00476 1.84937 A64 1.95777 0.00225 0.01795 -0.00081 0.01704 1.97481 A65 1.79128 -0.00446 -0.02576 -0.00643 -0.03351 1.75777 A66 2.03174 0.00269 0.02655 -0.00497 0.02172 2.05346 A67 1.76707 -0.00418 -0.04693 0.01209 -0.03582 1.73125 A68 2.03451 0.00152 0.02898 -0.00664 0.02292 2.05743 A69 2.02694 0.00448 0.03554 -0.00329 0.03248 2.05942 A70 1.79608 -0.00127 -0.03445 0.01940 -0.01743 1.77865 A71 1.78058 -0.00354 -0.04327 0.01373 -0.03136 1.74922 A72 2.00916 0.00295 0.03379 -0.00749 0.02632 2.03548 A73 2.03267 -0.00103 0.02191 -0.01909 0.00345 2.03612 A74 1.78184 -0.00291 -0.02832 0.00279 -0.02779 1.75405 D1 0.01070 0.00008 0.00232 0.00198 0.00419 0.01489 D2 -3.13263 0.00044 0.00172 0.02700 0.02853 -3.10410 D3 0.00758 0.00016 0.00685 0.00801 0.01460 0.02218 D4 -3.13227 -0.00021 0.00746 -0.01716 -0.00988 3.14104 D5 -0.02819 0.00077 -0.01388 0.04978 0.03577 0.00758 D6 -3.11516 -0.00005 0.01392 -0.01811 -0.00410 -3.11926 D7 0.03957 -0.00101 0.01898 -0.06535 -0.04630 -0.00673 D8 -3.12244 -0.00102 0.00290 -0.05948 -0.05653 3.10422 D9 3.12870 -0.00014 -0.00757 -0.00020 -0.00771 3.12099 D10 -0.03331 -0.00016 -0.02365 0.00568 -0.01794 -0.05125 D11 -3.09932 0.00069 -0.01887 0.16070 0.14162 -2.95770 D12 1.09793 -0.00006 -0.02432 0.16043 0.13631 1.23425 D13 -0.98427 0.00005 -0.02899 0.15998 0.13096 -0.85331 D14 -1.00263 0.00035 -0.02757 0.15282 0.12491 -0.87772 D15 -3.08856 -0.00040 -0.03302 0.15255 0.11960 -2.96896 D16 1.11241 -0.00029 -0.03769 0.15210 0.11425 1.22667 D17 1.06950 0.00112 -0.01425 0.16257 0.14828 1.21778 D18 -1.01643 0.00037 -0.01969 0.16230 0.14298 -0.87346 D19 -3.09864 0.00049 -0.02437 0.16185 0.13763 -2.96101 D20 -3.03040 -0.00008 0.01304 0.01433 0.02743 -3.00297 D21 1.15999 0.00071 0.01108 0.02375 0.03469 1.19467 D22 -0.92807 0.00077 0.01153 0.02423 0.03584 -0.89222 D23 3.13382 0.00005 0.00611 -0.00517 0.00103 3.13485 D24 -0.01484 0.00001 0.00256 -0.00337 -0.00069 -0.01552 D25 -0.02116 -0.00014 -0.00086 -0.01730 -0.01816 -0.03932 D26 3.11336 -0.00018 -0.00440 -0.01550 -0.01987 3.09349 D27 0.03664 0.00041 0.00802 0.01496 0.02366 0.06031 D28 -3.13491 -0.00060 0.00217 -0.03240 -0.03037 3.11791 D29 -3.09449 0.00057 0.01346 0.02444 0.03865 -3.05584 D30 0.01715 -0.00044 0.00761 -0.02292 -0.01538 0.00177 D31 -3.12255 0.00002 0.01025 -0.00379 0.00688 -3.11567 D32 0.00615 -0.00018 0.00354 -0.01545 -0.01181 -0.00566 D33 3.10398 0.00062 0.02658 0.01009 0.03670 3.14068 D34 -0.05176 0.00055 0.02367 0.00839 0.03208 -0.01968 D35 -0.03053 0.00065 0.03013 0.00827 0.03838 0.00785 D36 3.09691 0.00059 0.02722 0.00657 0.03376 3.13068 D37 -0.00610 -0.00014 -0.00692 -0.00429 -0.01120 -0.01730 D38 3.12865 -0.00017 -0.01036 -0.00252 -0.01283 3.11581 D39 -0.03222 -0.00045 -0.01225 -0.01671 -0.02919 -0.06140 D40 -3.13699 0.00076 -0.00527 0.04139 0.03608 -3.10091 D41 -0.03230 0.00088 -0.01509 0.05011 0.03497 0.00267 D42 3.12915 0.00083 0.00057 0.04406 0.04435 -3.10969 D43 3.07853 -0.00003 -0.02054 0.00145 -0.01829 3.06025 D44 -0.04321 -0.00007 -0.00488 -0.00460 -0.00891 -0.05211 D45 -2.24901 0.00094 0.01900 0.03895 0.05789 -2.19112 D46 1.95665 0.00181 0.03979 0.03477 0.07458 2.03123 D47 -0.19345 0.00023 0.02176 0.02902 0.05077 -0.14267 D48 -0.14024 -0.00004 0.01966 0.02775 0.04747 -0.09277 D49 -2.21776 0.00083 0.04045 0.02357 0.06416 -2.15360 D50 1.91533 -0.00074 0.02242 0.01782 0.04035 1.95568 D51 1.90592 0.00029 0.02128 0.03417 0.05532 1.96124 D52 -0.17161 0.00116 0.04207 0.02999 0.07201 -0.09960 D53 -2.32170 -0.00041 0.02404 0.02425 0.04820 -2.27350 D54 2.67878 -0.00022 -0.01732 -0.04142 -0.05877 2.62000 D55 0.52357 -0.00024 -0.02286 -0.03557 -0.05849 0.46508 D56 -1.51484 0.00029 -0.01386 -0.03835 -0.05221 -1.56705 D57 -0.25312 0.00035 -0.00776 -0.01104 -0.01879 -0.27191 D58 -2.38760 0.00006 -0.00417 -0.00853 -0.01274 -2.40034 D59 1.74186 -0.00073 -0.02062 -0.01227 -0.03294 1.70892 D60 1.84078 0.00063 -0.01400 -0.00765 -0.02156 1.81922 D61 -0.29371 0.00035 -0.01041 -0.00513 -0.01550 -0.30921 D62 -2.44743 -0.00044 -0.02686 -0.00888 -0.03570 -2.48313 D63 -2.32675 0.00107 -0.00191 -0.00754 -0.00935 -2.33610 D64 1.82195 0.00078 0.00168 -0.00503 -0.00330 1.81865 D65 -0.33177 -0.00001 -0.01477 -0.00877 -0.02350 -0.35527 D66 -1.15228 -0.00133 -0.03429 -0.03641 -0.07104 -1.22332 D67 3.12927 -0.00005 -0.02247 -0.03789 -0.06026 3.06902 D68 1.01300 -0.00014 -0.02906 -0.03166 -0.06049 0.95251 D69 2.64896 -0.00087 -0.01609 -0.00550 -0.02158 2.62739 D70 0.57376 0.00072 -0.00402 -0.00479 -0.00873 0.56503 D71 -1.51992 -0.00097 -0.02795 -0.00945 -0.03718 -1.55710 D72 -1.52201 -0.00109 -0.02638 -0.00176 -0.02819 -1.55020 D73 2.68597 0.00049 -0.01431 -0.00104 -0.01534 2.67063 D74 0.59229 -0.00119 -0.03824 -0.00570 -0.04379 0.54850 D75 0.63607 -0.00002 -0.01178 0.00179 -0.01008 0.62599 D76 -1.43914 0.00157 0.00029 0.00250 0.00277 -1.43637 D77 2.75037 -0.00012 -0.02364 -0.00215 -0.02568 2.72469 D78 2.99315 -0.00151 -0.05768 -0.10684 -0.16462 2.82854 D79 0.96599 -0.00105 -0.05109 -0.10571 -0.15667 0.80932 D80 -1.15769 -0.00137 -0.05037 -0.10852 -0.15892 -1.31660 D81 -1.60210 -0.00227 -0.05471 -0.17378 -0.22854 -1.83064 D82 1.51525 -0.00224 -0.07382 -0.16663 -0.24039 1.27486 D83 0.43518 -0.00132 -0.05533 -0.16528 -0.22074 0.21445 D84 -2.73065 -0.00129 -0.07444 -0.15812 -0.23259 -2.96324 D85 2.56193 -0.00140 -0.04256 -0.16640 -0.20893 2.35300 D86 -0.60390 -0.00137 -0.06167 -0.15924 -0.22078 -0.82468 D87 -0.69127 -0.00004 0.01609 0.02545 0.04155 -0.64972 D88 -2.83799 0.00039 0.01844 0.03156 0.05011 -2.78788 D89 1.36145 0.00069 0.02207 0.02977 0.05242 1.41386 D90 -0.81981 0.00383 0.03360 -0.00647 0.02663 -0.79317 D91 -3.05796 -0.00187 -0.00401 -0.00585 -0.01004 -3.06800 D92 1.02793 -0.00205 -0.03285 0.00699 -0.02518 1.00275 D93 -1.46077 -0.00553 -0.05027 -0.02704 -0.07664 -1.53741 D94 0.73302 0.00015 -0.01734 -0.02474 -0.04170 0.69131 D95 2.95725 0.00054 0.00120 -0.02699 -0.02685 2.93040 D96 0.71670 0.00126 -0.00626 -0.00989 -0.01579 0.70091 D97 -1.49448 -0.00447 -0.04630 -0.01326 -0.05801 -1.55249 D98 2.94606 0.00005 0.01234 -0.02585 -0.01544 2.93062 D99 -2.98359 0.00259 0.01947 -0.02815 -0.00994 -2.99353 D100 1.07710 -0.00407 -0.02175 -0.03393 -0.05583 1.02127 D101 -1.14190 -0.00241 -0.04963 -0.00714 -0.05537 -1.19727 D102 -3.03377 -0.00066 0.00351 -0.03219 -0.03037 -3.06413 D103 -1.11959 -0.00224 -0.03463 -0.02134 -0.05421 -1.17380 D104 1.10283 -0.00110 -0.01765 -0.02247 -0.04020 1.06262 D105 -1.39915 -0.00212 -0.03168 0.00171 -0.02833 -1.42747 D106 0.82653 0.00020 -0.00485 -0.00410 -0.00899 0.81754 D107 3.03030 0.00107 0.03054 -0.02359 0.00536 3.03566 Item Value Threshold Converged? Maximum Force 0.034695 0.002500 NO RMS Force 0.005904 0.001667 NO Maximum Displacement 1.572770 0.010000 NO RMS Displacement 0.276152 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.355182 0.000000 3 C 7.847710 4.728957 0.000000 4 C 2.671078 2.124946 6.612582 0.000000 5 C 2.309100 3.523831 7.988780 1.411896 0.000000 6 C 2.208040 2.210047 5.872670 1.396078 2.373684 7 C 6.605400 4.114574 1.513682 5.725380 7.043271 8 C 6.192379 4.549230 2.575906 5.775897 6.957423 9 C 4.695335 3.557534 3.606961 4.394723 5.487808 10 C 4.344906 2.559037 3.559286 3.614996 4.848607 11 N 3.541695 4.296312 8.951135 2.420552 1.352860 12 N 1.340283 4.435684 8.517564 2.377607 1.347205 13 N 1.339016 3.520005 6.556719 2.453859 2.824418 14 N 4.031165 1.310059 6.018236 1.384688 2.567383 15 N 3.546410 1.388037 4.540801 2.204727 3.518820 16 O 6.605020 5.688223 3.544425 6.678140 7.749664 17 O 4.237867 4.501028 4.855409 4.759404 5.579225 18 O 12.790240 9.587097 4.991510 11.564671 12.950584 19 O 12.307866 8.613579 4.712548 10.667521 12.045816 20 O 10.585475 6.866019 3.849191 8.909517 10.299272 21 O 13.427907 9.717295 5.723007 11.816636 13.227685 22 O 9.956054 5.878754 3.247002 7.999917 9.387164 23 O 5.652879 2.770407 2.389448 4.452880 5.810753 24 O 8.540362 5.121194 1.431821 7.114464 8.517215 25 O 10.871106 7.373499 3.090823 9.419095 10.826530 26 P 12.407273 8.832568 4.590376 10.899791 12.305040 27 P 9.894058 6.116201 2.640133 8.210722 9.621742 28 H 1.088960 5.391214 8.566138 3.759325 3.269828 29 H 5.413988 1.081080 4.081000 3.181662 4.560045 30 H 8.582253 5.729600 1.098035 7.535907 8.883242 31 H 7.726856 4.322881 1.096800 6.260321 7.633437 32 H 6.974028 4.824708 2.155266 6.320216 7.596727 33 H 6.851008 5.002245 2.595471 6.302022 7.479094 34 H 4.794697 3.310086 3.802542 4.171357 5.257055 35 H 4.194997 3.305608 4.194493 3.980144 5.061894 36 H 3.845901 5.283092 9.904185 3.325121 2.044982 37 H 4.359805 4.115635 8.818652 2.634656 2.055704 38 H 7.567142 6.384202 3.451927 7.534243 8.652781 39 H 3.276065 4.226370 5.494961 4.084341 4.759005 40 H 12.281154 9.238933 4.603642 11.155147 12.518283 41 H 13.213102 9.463954 5.677681 11.518910 12.887923 42 H 10.412952 6.581491 4.286688 8.599115 9.962698 6 7 8 9 10 6 C 0.000000 7 C 4.771680 0.000000 8 C 4.679490 1.563070 0.000000 9 C 3.259451 2.440004 1.552042 0.000000 10 C 2.513585 2.290632 2.422748 1.544352 0.000000 11 N 3.640181 8.136053 8.130566 6.690737 6.027578 12 N 2.665640 7.404345 7.119861 5.599233 5.127927 13 N 1.341683 5.279517 4.898486 3.436335 3.034738 14 N 2.295592 5.406053 5.718033 4.552638 3.658822 15 N 1.381109 3.534900 3.701533 2.514333 1.449152 16 O 5.428820 2.471882 1.412211 2.426024 3.265130 17 O 3.479976 3.577634 2.442111 1.400583 2.463009 18 O 10.862411 6.239923 6.868957 8.282874 8.493456 19 O 10.241890 6.211823 6.928959 8.057118 8.181089 20 O 8.476305 4.821817 6.267835 7.144422 6.479765 21 O 11.332320 7.069078 8.107975 9.321456 9.143987 22 O 7.770106 4.564927 5.719323 6.410752 6.019407 23 O 3.635116 1.430622 2.419238 2.359872 1.411759 24 O 6.481812 2.393394 3.803393 4.715626 4.258464 25 O 8.824152 4.443401 5.471482 6.679746 6.561349 26 P 10.353822 5.988383 6.874322 8.128540 8.119512 27 P 7.760429 3.915974 5.205613 6.121782 5.703624 28 H 3.201197 7.249314 6.693944 5.242353 5.060255 29 H 3.234889 3.778186 4.479191 3.823532 2.852042 30 H 6.717619 2.147912 2.743918 4.074186 4.339277 31 H 5.692445 2.156104 2.907568 3.632971 3.664430 32 H 5.274414 1.099489 2.163411 3.103173 2.791807 33 H 5.331328 2.210373 1.100622 2.184229 3.263366 34 H 3.294556 2.993466 2.174053 1.102221 2.146068 35 H 2.729975 2.760074 2.885677 2.155896 1.099226 36 H 4.418653 9.041334 8.960472 7.480797 6.880906 37 H 4.004030 8.150314 8.279210 6.921669 6.185779 38 H 6.320466 2.709789 1.944321 3.266823 4.036247 39 H 2.793651 4.179792 3.263481 1.939213 2.535590 40 H 10.413893 5.811994 6.253813 7.686503 8.049511 41 H 11.140950 7.179040 7.866752 8.983287 9.125171 42 H 8.287358 5.131987 6.638674 7.333989 6.501603 11 12 13 14 15 11 N 0.000000 12 N 2.324045 0.000000 13 N 4.176271 2.416092 0.000000 14 N 3.085326 3.723437 3.592028 0.000000 15 N 4.625080 4.026100 2.440667 2.258791 0.000000 16 O 9.007251 7.699883 5.337256 6.815801 4.644970 17 O 6.868020 5.350641 3.096032 5.281081 3.255079 18 O 13.844968 13.500303 11.481391 10.832479 9.530788 19 O 12.748515 12.795388 11.085195 9.725133 8.896288 20 O 11.027992 11.052576 9.369819 7.999719 7.134433 21 O 13.962975 13.963426 12.160209 10.877824 9.952133 22 O 9.991203 10.274297 8.808036 6.924802 6.419819 23 O 6.848251 6.300006 4.379633 4.064079 2.308408 24 O 9.406347 9.136872 7.266052 6.389168 5.116255 25 O 11.663185 11.474376 9.586247 8.603990 7.453377 26 P 13.093338 12.987450 11.130249 10.025681 8.983211 27 P 10.375053 10.373429 8.661373 7.294749 6.381133 28 H 4.378923 2.056273 2.062607 5.118645 4.469575 29 H 5.216002 5.514084 4.500665 2.131816 2.148784 30 H 9.883258 9.332529 7.277216 7.009540 5.438571 31 H 8.498811 8.269790 6.503011 5.541825 4.367531 32 H 8.736299 7.860395 5.640035 6.097897 4.126867 33 H 8.581641 7.704423 5.615882 6.136708 4.347551 34 H 6.346783 5.509975 3.673159 4.197847 2.583460 35 H 6.311808 5.132203 2.888255 4.264568 2.072036 36 H 1.009082 2.512679 4.728226 4.090816 5.516204 37 H 1.008620 3.242439 4.788341 2.813756 4.740060 38 H 9.890006 8.648186 6.289660 7.569045 5.441591 39 H 6.071229 4.422702 2.190592 4.811353 2.933760 40 H 13.441945 13.020581 10.979317 10.483851 9.114916 41 H 13.545743 13.668523 12.005534 10.537680 9.801794 42 H 10.609298 10.783638 9.256270 7.627806 6.983413 16 17 18 19 20 16 O 0.000000 17 O 2.575177 0.000000 18 O 7.169244 9.301255 0.000000 19 O 7.689154 9.284212 2.555997 0.000000 20 O 6.944856 8.372265 4.662980 4.343390 0.000000 21 O 8.641838 10.513135 2.560460 2.627873 3.563700 22 O 6.790029 7.785861 4.831279 3.251006 2.628012 23 O 3.456361 3.576369 7.327140 6.943936 5.085051 24 O 4.602345 5.951158 4.770837 4.512349 2.477433 25 O 6.079800 7.868063 2.478651 2.453919 2.465054 26 P 7.432328 9.300855 1.598840 1.602430 3.505700 27 P 6.050267 7.415465 4.086896 3.353524 1.591769 28 H 6.909493 4.511676 13.436870 13.093767 11.405916 29 H 5.718063 4.986168 8.762265 7.670854 5.937207 30 H 3.435880 5.178217 4.223643 4.303761 4.198014 31 H 4.126525 4.981052 5.381550 4.584036 4.254956 32 H 2.443496 3.960519 6.246078 6.595860 4.746562 33 H 2.075566 3.060899 6.456513 6.380152 6.431887 34 H 3.276606 2.086678 8.432504 7.906778 7.388641 35 H 3.272028 2.533346 8.957891 8.894676 6.852808 36 H 9.770737 7.522491 14.816667 13.736947 12.020406 37 H 9.267952 7.286975 13.610106 12.366598 10.666527 38 H 0.969368 3.525520 6.422943 7.185095 6.672695 39 H 3.475228 0.973693 10.125065 9.994660 8.856450 40 H 6.540283 8.658718 0.970260 2.670849 5.046549 41 H 8.620864 10.208409 2.970220 0.971564 5.057430 42 H 7.399237 8.582320 5.594445 5.019294 0.971397 21 22 23 24 25 21 O 0.000000 22 O 4.144701 0.000000 23 O 7.791623 4.678756 0.000000 24 O 4.928535 2.614451 2.888927 0.000000 25 O 2.646332 2.634583 5.252703 2.474884 0.000000 26 P 1.467834 3.513698 6.827076 4.081356 1.620016 27 P 3.621321 1.473392 4.307868 1.598131 1.620804 28 H 14.202492 10.860079 6.428313 9.307526 11.613760 29 H 8.747257 4.838988 2.500113 4.329865 6.490471 30 H 5.398373 3.690278 3.336335 2.070175 2.794071 31 H 5.987658 2.915024 2.572993 2.081024 3.477191 32 H 7.079720 5.074102 2.072955 2.566565 4.544630 33 H 7.853958 5.535226 3.112911 3.997855 5.271768 34 H 9.425144 6.259215 2.767188 4.988374 6.826638 35 H 9.632071 6.768432 2.103495 4.741046 7.074334 36 H 14.966717 10.998670 7.776653 10.383583 12.652143 37 H 13.578238 9.536001 6.820546 9.190479 11.380273 38 H 8.053360 6.644758 3.948595 4.450764 5.581945 39 H 11.201568 8.259062 3.861185 6.495509 8.557889 40 H 3.402804 4.891906 6.972535 4.664383 2.652409 41 H 2.764756 3.982097 7.889978 5.455198 3.332903 42 H 4.302535 2.776303 5.126121 2.901525 3.345353 26 27 28 29 30 26 P 0.000000 27 P 2.960813 0.000000 28 H 13.152829 10.720478 0.000000 29 H 7.908761 5.164922 6.433003 0.000000 30 H 4.131989 2.959311 9.224035 5.125433 0.000000 31 H 4.822100 2.846668 8.513880 3.598449 1.786875 32 H 6.105588 4.145433 7.534620 4.538761 2.554608 33 H 6.521508 5.173680 7.367057 4.829063 2.505111 34 H 8.193311 6.218812 5.431720 3.552102 4.291098 35 H 8.665713 6.270987 4.767695 3.697517 4.897275 36 H 14.087533 11.375607 4.489676 6.219584 10.818051 37 H 12.762510 10.029686 5.275207 4.894958 9.787370 38 H 6.838025 5.792349 7.876452 6.282078 3.068833 39 H 10.030660 7.960889 3.544948 4.898480 5.946191 40 H 2.176606 4.209429 12.896392 8.470386 3.713032 41 H 2.154108 4.211593 14.009771 8.503105 5.258983 42 H 4.348242 2.151298 11.277412 5.637884 4.824555 31 32 33 34 35 31 H 0.000000 32 H 3.062681 0.000000 33 H 2.671357 2.962382 0.000000 34 H 3.503115 3.877827 2.307462 0.000000 35 H 4.516692 2.841790 3.898386 3.017095 0.000000 36 H 9.463410 9.616305 9.417735 7.151981 7.092660 37 H 8.295091 8.799294 8.675609 6.503636 6.581376 38 H 4.156866 2.537813 2.286498 4.009539 4.072990 39 H 5.552448 4.556536 3.911173 2.436082 2.498652 40 H 4.955006 5.897791 5.747130 7.803592 8.545888 41 H 5.503648 7.565790 7.276044 8.789872 9.855456 42 H 4.573264 5.102698 6.871109 7.545027 6.874303 36 37 38 39 40 36 H 0.000000 37 H 1.751062 0.000000 38 H 10.677726 10.105092 0.000000 39 H 6.671755 6.570902 4.440050 0.000000 40 H 14.397136 13.248130 5.784030 9.513327 0.000000 41 H 14.533424 13.128081 8.097052 10.920145 3.192077 42 H 11.597966 10.195898 7.236565 8.971329 5.967124 41 42 41 H 0.000000 42 H 5.690532 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.433565 0.781595 0.307673 2 6 0 2.789221 -1.548325 -0.200103 3 6 0 -1.401363 0.641477 -0.117566 4 6 0 4.904568 -1.346770 -0.208939 5 6 0 6.309420 -1.438190 -0.316094 6 6 0 4.414615 -0.106389 0.203903 7 6 0 -0.153106 1.243541 0.491209 8 6 0 0.488501 2.372143 -0.379301 9 6 0 1.953657 1.891387 -0.555436 10 6 0 2.094485 0.803421 0.531542 11 7 0 6.930607 -2.578054 -0.696972 12 7 0 7.057654 -0.352457 -0.039887 13 7 0 5.120976 1.008873 0.443393 14 7 0 3.873376 -2.235647 -0.461731 15 7 0 3.040446 -0.244663 0.204862 16 8 0 0.472023 3.625016 0.272139 17 8 0 2.861740 2.947349 -0.407238 18 8 0 -6.316403 1.440083 -0.463659 19 8 0 -5.604223 -0.571630 -1.870403 20 8 0 -3.745292 -1.645459 1.905349 21 8 0 -6.888060 -0.902077 0.398580 22 8 0 -3.049319 -2.116994 -0.584575 23 8 0 0.820250 0.206761 0.647235 24 8 0 -2.033196 -0.190480 0.861589 25 8 0 -4.408881 0.000824 0.194825 26 15 0 -5.923267 -0.106862 -0.370409 27 15 0 -3.274261 -1.121425 0.478028 28 1 0 7.085585 1.635785 0.483917 29 1 0 1.774865 -1.916802 -0.263675 30 1 0 -2.093117 1.442915 -0.408864 31 1 0 -1.145721 0.050193 -1.005260 32 1 0 -0.383482 1.677594 1.474775 33 1 0 -0.001056 2.437238 -1.362900 34 1 0 2.047955 1.389754 -1.532351 35 1 0 2.431508 1.288565 1.458554 36 1 0 7.937641 -2.593328 -0.759381 37 1 0 6.393702 -3.407349 -0.900242 38 1 0 -0.446949 3.931223 0.309602 39 1 0 3.743057 2.568813 -0.239700 40 1 0 -5.718238 1.959071 -1.024243 41 1 0 -6.408576 -0.873434 -2.324130 42 1 0 -3.286151 -2.462771 2.159911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4062125 0.0595224 0.0542732 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2974.2016253416 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.93407061 A.U. after 15 cycles Convg = 0.9383D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008513180 RMS 0.001556361 Step number 5 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00241 0.00298 0.00837 0.00938 0.01338 Eigenvalues --- 0.01349 0.01831 0.02094 0.02179 0.02224 Eigenvalues --- 0.02230 0.02273 0.02346 0.02361 0.02384 Eigenvalues --- 0.02459 0.02494 0.02900 0.02904 0.03038 Eigenvalues --- 0.03751 0.04284 0.05030 0.05096 0.05180 Eigenvalues --- 0.05290 0.05326 0.05344 0.05403 0.05437 Eigenvalues --- 0.05502 0.05508 0.05539 0.05807 0.05852 Eigenvalues --- 0.06044 0.06212 0.07709 0.08296 0.10139 Eigenvalues --- 0.11563 0.13362 0.13769 0.13812 0.14021 Eigenvalues --- 0.14231 0.14610 0.15460 0.15813 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16057 0.16591 0.17095 0.17536 Eigenvalues --- 0.19203 0.19787 0.21276 0.21456 0.21652 Eigenvalues --- 0.22033 0.22082 0.23542 0.23651 0.24234 Eigenvalues --- 0.24898 0.24994 0.25001 0.25049 0.25091 Eigenvalues --- 0.25734 0.26182 0.27408 0.28003 0.28310 Eigenvalues --- 0.33901 0.34030 0.34162 0.34224 0.34245 Eigenvalues --- 0.34296 0.38314 0.38649 0.39782 0.40205 Eigenvalues --- 0.41328 0.41528 0.43170 0.44064 0.44748 Eigenvalues --- 0.49513 0.50182 0.50711 0.50944 0.51163 Eigenvalues --- 0.52023 0.52493 0.53214 0.54999 0.55842 Eigenvalues --- 0.56996 0.61139 0.62657 0.64819 0.65629 Eigenvalues --- 0.76820 0.77165 0.81071 0.92621 0.93647 Eigenvalues --- 0.96553 0.99337 0.99557 0.99833 1.02228 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.385 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.31875 -0.31875 Cosine: 0.971 > 0.970 Length: 1.030 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.21486209 RMS(Int)= 0.02346033 Iteration 2 RMS(Cart)= 0.10921284 RMS(Int)= 0.00306962 Iteration 3 RMS(Cart)= 0.00670785 RMS(Int)= 0.00029126 Iteration 4 RMS(Cart)= 0.00001632 RMS(Int)= 0.00029120 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53277 -0.00040 -0.00212 -0.00222 -0.00427 2.52850 R2 2.53037 0.00088 0.00018 0.00136 0.00160 2.53198 R3 2.05784 -0.00078 0.00719 0.00148 0.00867 2.06651 R4 2.47565 0.00241 -0.00282 0.00384 0.00101 2.47666 R5 2.62301 -0.00142 0.00343 -0.00113 0.00220 2.62521 R6 2.04295 -0.00087 0.00553 0.00049 0.00602 2.04896 R7 2.86044 0.00115 -0.00305 0.00322 0.00017 2.86062 R8 2.70575 0.00373 0.01305 0.01417 0.02722 2.73297 R9 2.07499 -0.00009 -0.00055 -0.00034 -0.00089 2.07410 R10 2.07265 -0.00065 -0.00011 -0.00253 -0.00264 2.07001 R11 2.66810 0.00009 0.00021 0.00011 0.00026 2.66835 R12 2.63821 -0.00047 -0.00064 -0.00231 -0.00295 2.63526 R13 2.61668 -0.00092 0.00474 0.00089 0.00574 2.62242 R14 2.55654 -0.00199 0.00340 -0.00155 0.00185 2.55838 R15 2.54585 0.00125 0.00037 0.00241 0.00280 2.54865 R16 2.53541 0.00185 0.00059 0.00380 0.00437 2.53979 R17 2.60992 -0.00336 0.00299 -0.00597 -0.00306 2.60685 R18 2.95377 0.00024 0.00318 0.00424 0.00704 2.96081 R19 2.70348 0.00130 -0.00018 0.00745 0.00724 2.71072 R20 2.07773 -0.00047 0.00020 -0.00164 -0.00144 2.07629 R21 2.93293 0.00171 0.00205 0.00541 0.00727 2.94021 R22 2.66869 -0.00032 -0.00270 -0.00209 -0.00479 2.66390 R23 2.07987 -0.00031 0.00062 -0.00081 -0.00019 2.07968 R24 2.91840 -0.00044 0.00012 -0.00484 -0.00449 2.91392 R25 2.64672 -0.00111 -0.00416 -0.00526 -0.00942 2.63730 R26 2.08290 0.00018 0.00114 0.00118 0.00231 2.08521 R27 2.73850 0.00193 0.00247 0.00722 0.00969 2.74819 R28 2.66784 -0.00148 -0.00479 -0.00623 -0.01062 2.65721 R29 2.07724 0.00067 0.00054 0.00275 0.00329 2.08052 R30 1.90689 -0.00065 0.00684 0.00206 0.00890 1.91579 R31 1.90602 -0.00061 0.00677 0.00213 0.00891 1.91492 R32 1.83184 0.00046 -0.00097 0.00046 -0.00052 1.83132 R33 1.84001 0.00513 0.00064 0.01274 0.01338 1.85339 R34 3.02137 0.00690 0.01970 0.01858 0.03828 3.05965 R35 1.83353 0.00093 0.00920 0.00586 0.01506 1.84858 R36 3.02815 0.00851 0.02220 0.02115 0.04335 3.07151 R37 1.83599 0.00061 0.01009 0.00557 0.01566 1.85165 R38 3.00801 0.00681 0.02060 0.01829 0.03889 3.04690 R39 1.83567 0.00036 0.00967 0.00508 0.01476 1.85043 R40 2.77380 -0.00021 0.00068 0.00095 0.00163 2.77543 R41 2.78431 -0.00009 0.00063 0.00131 0.00194 2.78624 R42 3.02003 0.00456 0.01819 0.01501 0.03320 3.05323 R43 3.06139 0.00685 0.02133 0.01957 0.04091 3.10229 R44 3.06288 0.00730 0.02142 0.02023 0.04165 3.10452 A1 2.24766 -0.00140 0.00653 -0.00280 0.00347 2.25113 A2 2.01183 0.00099 -0.00327 0.00370 0.00007 2.01190 A3 2.02349 0.00042 -0.00332 0.00009 -0.00359 2.01991 A4 1.98367 -0.00093 0.00194 -0.00286 -0.00221 1.98146 A5 2.19681 0.00011 0.00446 0.00072 0.00476 2.20158 A6 2.10262 0.00080 -0.00601 0.00112 -0.00532 2.09729 A7 1.89650 0.00065 -0.00616 0.00039 -0.00578 1.89073 A8 1.91337 0.00054 0.00238 0.01056 0.01286 1.92622 A9 1.92594 -0.00072 0.00621 -0.00633 -0.00022 1.92571 A10 1.90447 -0.00035 -0.00249 -0.00016 -0.00263 1.90184 A11 1.92100 -0.00032 -0.00172 -0.00771 -0.00942 1.91158 A12 1.90245 0.00019 0.00182 0.00337 0.00506 1.90751 A13 2.01437 0.00050 -0.00301 0.00015 -0.00288 2.01149 A14 2.32619 0.00026 0.00088 0.00271 0.00385 2.33004 A15 1.94225 -0.00076 0.00203 -0.00287 -0.00113 1.94113 A16 2.13270 0.00033 0.00022 0.00151 0.00177 2.13447 A17 2.07703 -0.00011 0.00110 -0.00049 0.00052 2.07754 A18 2.07343 -0.00022 -0.00133 -0.00105 -0.00233 2.07110 A19 2.22252 -0.00101 0.00565 -0.00045 0.00517 2.22769 A20 1.83427 0.00123 -0.00138 0.00355 0.00152 1.83579 A21 2.22298 -0.00018 -0.00522 -0.00070 -0.00575 2.21723 A22 1.98418 0.00087 0.00043 0.00840 0.00935 1.99353 A23 1.89302 0.00096 -0.00499 0.00952 0.00496 1.89799 A24 1.92198 -0.00107 0.00299 -0.01151 -0.00874 1.91325 A25 1.88045 -0.00134 0.00387 -0.00129 0.00140 1.88185 A26 1.87462 0.00054 -0.00455 0.00163 -0.00281 1.87181 A27 1.90826 0.00001 0.00242 -0.00725 -0.00459 1.90367 A28 1.79984 0.00081 -0.00139 0.00011 -0.00279 1.79704 A29 1.95938 -0.00115 0.00178 -0.00565 -0.00353 1.95585 A30 1.93674 0.00012 -0.00172 -0.00305 -0.00429 1.93245 A31 1.91577 0.00056 -0.00453 0.00837 0.00438 1.92015 A32 1.91431 -0.00037 -0.00059 -0.00053 -0.00075 1.91357 A33 1.93327 0.00008 0.00578 0.00095 0.00641 1.93967 A34 1.79715 -0.00086 -0.00125 -0.01349 -0.01583 1.78132 A35 1.94606 0.00171 -0.00080 0.02470 0.02425 1.97030 A36 1.89898 -0.00023 -0.00174 -0.00918 -0.01080 1.88818 A37 1.97963 -0.00060 -0.00062 -0.00095 -0.00098 1.97865 A38 1.87068 0.00065 -0.00283 0.00209 -0.00078 1.86990 A39 1.96215 -0.00070 0.00646 -0.00484 0.00145 1.96360 A40 1.99365 -0.00210 -0.00286 -0.01225 -0.01482 1.97883 A41 1.84742 0.00075 0.00629 0.00105 0.00690 1.85432 A42 1.88663 0.00013 -0.00304 -0.00333 -0.00649 1.88013 A43 1.87757 0.00125 -0.00543 0.01872 0.01351 1.89108 A44 1.88512 0.00065 -0.00069 0.00450 0.00360 1.88872 A45 1.97594 -0.00077 0.00612 -0.00947 -0.00325 1.97269 A46 2.08105 0.00006 -0.00059 0.00003 -0.00056 2.08049 A47 2.10027 0.00003 -0.00041 0.00014 -0.00027 2.10000 A48 2.10172 -0.00008 0.00098 -0.00016 0.00082 2.10253 A49 2.06742 0.00078 -0.00296 0.00215 -0.00076 2.06666 A50 1.93574 0.00125 -0.00767 0.00185 -0.00583 1.92991 A51 1.81630 -0.00017 -0.00186 0.00130 -0.00119 1.81511 A52 1.84826 0.00064 -0.00050 0.00154 0.00014 1.84840 A53 2.24836 0.00383 0.00425 0.02093 0.02522 2.27358 A54 2.18614 -0.00447 -0.00382 -0.02346 -0.02710 2.15903 A55 1.88508 -0.00038 0.00423 -0.00115 0.00307 1.88815 A56 1.88804 -0.00162 0.00374 -0.01166 -0.00792 1.88012 A57 1.98192 -0.00035 -0.01707 -0.00996 -0.02703 1.95489 A58 1.94166 0.00054 -0.01472 -0.00397 -0.01869 1.92296 A59 1.95208 0.00029 -0.01192 -0.00521 -0.01712 1.93496 A60 1.87431 0.00101 0.00150 0.00228 0.00259 1.87690 A61 2.11417 -0.00222 -0.01347 -0.01705 -0.03052 2.08365 A62 2.30410 -0.00366 -0.00267 -0.02120 -0.02387 2.28023 A63 1.84937 0.00003 -0.00152 -0.00231 -0.00420 1.84518 A64 1.97481 0.00059 0.00543 0.00656 0.01197 1.98678 A65 1.75777 -0.00036 -0.01068 -0.00700 -0.01783 1.73995 A66 2.05346 -0.00072 0.00692 0.00032 0.00722 2.06068 A67 1.73125 0.00102 -0.01142 -0.00158 -0.01316 1.71809 A68 2.05743 -0.00047 0.00730 0.00191 0.00931 2.06674 A69 2.05942 -0.00038 0.01035 0.00360 0.01389 2.07332 A70 1.77865 0.00038 -0.00555 -0.00271 -0.00857 1.77009 A71 1.74922 0.00098 -0.01000 -0.00077 -0.01093 1.73829 A72 2.03548 -0.00017 0.00839 0.00422 0.01253 2.04801 A73 2.03612 -0.00101 0.00110 -0.00384 -0.00262 2.03350 A74 1.75405 0.00057 -0.00886 -0.00161 -0.01065 1.74339 D1 0.01489 0.00041 0.00134 0.02446 0.02580 0.04069 D2 -3.10410 -0.00053 0.00910 -0.03079 -0.02178 -3.12587 D3 0.02218 -0.00052 0.00465 -0.02999 -0.02542 -0.00325 D4 3.14104 0.00043 -0.00315 0.02561 0.02238 -3.11977 D5 0.00758 -0.00142 0.01140 -0.07930 -0.06788 -0.06030 D6 -3.11926 -0.00002 -0.00131 0.00053 -0.00095 -3.12021 D7 -0.00673 0.00173 -0.01476 0.09841 0.08359 0.07686 D8 3.10422 0.00116 -0.01802 0.06287 0.04406 -3.13490 D9 3.12099 0.00041 -0.00246 0.02335 0.02118 -3.14102 D10 -0.05125 -0.00016 -0.00572 -0.01219 -0.01835 -0.06960 D11 -2.95770 -0.00083 0.04514 -0.15159 -0.10677 -3.06447 D12 1.23425 -0.00036 0.04345 -0.16193 -0.11812 1.11612 D13 -0.85331 -0.00032 0.04174 -0.15209 -0.11039 -0.96370 D14 -0.87772 -0.00055 0.03981 -0.14536 -0.10591 -0.98364 D15 -2.96896 -0.00008 0.03812 -0.15570 -0.11727 -3.08623 D16 1.22667 -0.00004 0.03642 -0.14587 -0.10953 1.11714 D17 1.21778 -0.00041 0.04727 -0.13847 -0.09148 1.12630 D18 -0.87346 0.00006 0.04557 -0.14880 -0.10283 -0.97629 D19 -2.96101 0.00010 0.04387 -0.13897 -0.09509 -3.05611 D20 -3.00297 0.00108 0.00874 0.04133 0.05005 -2.95292 D21 1.19467 0.00024 0.01106 0.02843 0.03946 1.23413 D22 -0.89222 0.00041 0.01143 0.02907 0.04054 -0.85168 D23 3.13485 -0.00005 0.00033 -0.00148 -0.00114 3.13372 D24 -0.01552 -0.00011 -0.00022 -0.00536 -0.00554 -0.02107 D25 -0.03932 -0.00002 -0.00579 -0.00169 -0.00738 -0.04669 D26 3.09349 -0.00009 -0.00633 -0.00557 -0.01179 3.08171 D27 0.06031 -0.00012 0.00754 -0.00258 0.00498 0.06528 D28 3.11791 0.00046 -0.00968 0.02683 0.01713 3.13504 D29 -3.05584 -0.00016 0.01232 -0.00251 0.00973 -3.04611 D30 0.00177 0.00043 -0.00490 0.02690 0.02188 0.02365 D31 -3.11567 0.00054 0.00219 0.03080 0.03312 -3.08255 D32 -0.00566 0.00058 -0.00376 0.03064 0.02703 0.02138 D33 3.14068 -0.00004 0.01170 0.00149 0.01321 -3.12930 D34 -0.01968 -0.00001 0.01023 0.00244 0.01268 -0.00700 D35 0.00785 0.00002 0.01223 0.00536 0.01758 0.02543 D36 3.13068 0.00005 0.01076 0.00631 0.01706 -3.13545 D37 -0.01730 -0.00006 -0.00357 -0.00407 -0.00758 -0.02488 D38 3.11581 -0.00012 -0.00409 -0.00780 -0.01180 3.10401 D39 -0.06140 0.00037 -0.00930 0.01810 0.00881 -0.05260 D40 -3.10091 -0.00039 0.01150 -0.01784 -0.00639 -3.10730 D41 0.00267 -0.00120 0.01115 -0.07043 -0.05932 -0.05664 D42 -3.10969 -0.00085 0.01414 -0.03750 -0.02420 -3.13389 D43 3.06025 -0.00067 -0.00583 -0.04099 -0.04656 3.01369 D44 -0.05211 -0.00031 -0.00284 -0.00806 -0.01144 -0.06356 D45 -2.19112 -0.00025 0.01845 0.05957 0.07802 -2.11310 D46 2.03123 -0.00084 0.02377 0.05233 0.07618 2.10741 D47 -0.14267 -0.00017 0.01618 0.05762 0.07366 -0.06902 D48 -0.09277 0.00058 0.01513 0.07591 0.09123 -0.00154 D49 -2.15360 -0.00002 0.02045 0.06866 0.08939 -2.06422 D50 1.95568 0.00065 0.01286 0.07395 0.08687 2.04255 D51 1.96124 0.00017 0.01763 0.06759 0.08510 2.04634 D52 -0.09960 -0.00042 0.02295 0.06034 0.08326 -0.01634 D53 -2.27350 0.00024 0.01536 0.06564 0.08074 -2.19276 D54 2.62000 0.00014 -0.01873 -0.03240 -0.05121 2.56879 D55 0.46508 -0.00068 -0.01864 -0.04757 -0.06653 0.39855 D56 -1.56705 -0.00059 -0.01664 -0.04493 -0.06154 -1.62859 D57 -0.27191 0.00012 -0.00599 -0.07224 -0.07806 -0.34997 D58 -2.40034 0.00047 -0.00406 -0.07568 -0.07960 -2.47994 D59 1.70892 0.00035 -0.01050 -0.07990 -0.09034 1.61858 D60 1.81922 -0.00050 -0.00687 -0.07478 -0.08163 1.73759 D61 -0.30921 -0.00015 -0.00494 -0.07823 -0.08317 -0.39238 D62 -2.48313 -0.00027 -0.01138 -0.08244 -0.09392 -2.57705 D63 -2.33610 -0.00028 -0.00298 -0.06854 -0.07129 -2.40739 D64 1.81865 0.00007 -0.00105 -0.07198 -0.07283 1.74582 D65 -0.35527 -0.00005 -0.00749 -0.07619 -0.08357 -0.43884 D66 -1.22332 0.00011 -0.02264 -0.03389 -0.05722 -1.28053 D67 3.06902 -0.00057 -0.01921 -0.03587 -0.05441 3.01460 D68 0.95251 -0.00053 -0.01928 -0.04137 -0.06062 0.89188 D69 2.62739 0.00046 -0.00688 0.06819 0.06122 2.68861 D70 0.56503 -0.00040 -0.00278 0.05132 0.04845 0.61348 D71 -1.55710 0.00002 -0.01185 0.06369 0.05193 -1.50516 D72 -1.55020 0.00166 -0.00899 0.08894 0.07986 -1.47034 D73 2.67063 0.00081 -0.00489 0.07207 0.06709 2.73772 D74 0.54850 0.00123 -0.01396 0.08444 0.07058 0.61908 D75 0.62599 0.00084 -0.00321 0.08365 0.08048 0.70646 D76 -1.43637 -0.00002 0.00088 0.06678 0.06771 -1.36866 D77 2.72469 0.00040 -0.00819 0.07915 0.07119 2.79588 D78 2.82854 -0.00070 -0.05247 -0.05320 -0.10610 2.72243 D79 0.80932 -0.00038 -0.04994 -0.05206 -0.10165 0.70766 D80 -1.31660 -0.00024 -0.05065 -0.05042 -0.10099 -1.41759 D81 -1.83064 -0.00220 -0.07285 -0.21496 -0.28765 -2.11829 D82 1.27486 -0.00275 -0.07663 -0.25621 -0.33270 0.94216 D83 0.21445 -0.00166 -0.07036 -0.20833 -0.27889 -0.06444 D84 -2.96324 -0.00221 -0.07414 -0.24958 -0.32394 2.99601 D85 2.35300 -0.00148 -0.06660 -0.20610 -0.27262 2.08038 D86 -0.82468 -0.00203 -0.07037 -0.24735 -0.31766 -1.14235 D87 -0.64972 0.00011 0.01324 -0.00527 0.00832 -0.64140 D88 -2.78788 0.00149 0.01597 -0.00150 0.01460 -2.77328 D89 1.41386 0.00031 0.01671 -0.01390 0.00299 1.41685 D90 -0.79317 -0.00057 0.00849 0.00039 0.00881 -0.78436 D91 -3.06800 -0.00008 -0.00320 -0.00302 -0.00628 -3.07429 D92 1.00275 0.00041 -0.00803 -0.00427 -0.01216 0.99059 D93 -1.53741 -0.00143 -0.02443 -0.04021 -0.06458 -1.60199 D94 0.69131 -0.00116 -0.01329 -0.03306 -0.04629 0.64502 D95 2.93040 -0.00140 -0.00856 -0.03166 -0.04034 2.89006 D96 0.70091 -0.00067 -0.00503 -0.01946 -0.02439 0.67652 D97 -1.55249 -0.00050 -0.01849 -0.02530 -0.04370 -1.59619 D98 2.93062 -0.00144 -0.00492 -0.02277 -0.02788 2.90274 D99 -2.99353 -0.00161 -0.00317 -0.02690 -0.03016 -3.02368 D100 1.02127 -0.00131 -0.01779 -0.03232 -0.05020 0.97108 D101 -1.19727 -0.00035 -0.01765 -0.02877 -0.04624 -1.24351 D102 -3.06413 -0.00142 -0.00968 -0.03391 -0.04388 -3.10802 D103 -1.17380 -0.00121 -0.01728 -0.03835 -0.05535 -1.22915 D104 1.06262 -0.00162 -0.01282 -0.03802 -0.05083 1.01180 D105 -1.42747 -0.00021 -0.00903 -0.01653 -0.02540 -1.45287 D106 0.81754 -0.00057 -0.00287 -0.01493 -0.01779 0.79975 D107 3.03566 -0.00097 0.00171 -0.01314 -0.01159 3.02406 Item Value Threshold Converged? Maximum Force 0.008513 0.002500 NO RMS Force 0.001556 0.001667 YES Maximum Displacement 1.809806 0.010000 NO RMS Displacement 0.304635 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.352624 0.000000 3 C 7.622164 4.832387 0.000000 4 C 2.671401 2.126807 6.582004 0.000000 5 C 2.307911 3.525847 7.907385 1.412031 0.000000 6 C 2.206196 2.209804 5.775555 1.394520 2.370324 7 C 6.481812 4.189645 1.513773 5.721129 7.009190 8 C 5.865169 4.683745 2.586967 5.722669 6.831276 9 C 4.332191 3.670775 3.577854 4.307896 5.327543 10 C 4.312752 2.580005 3.546888 3.611450 4.836622 11 N 3.540054 4.303010 8.914982 2.422704 1.353837 12 N 1.338024 4.436671 8.350664 2.379352 1.348687 13 N 1.339864 3.518906 6.343906 2.457652 2.826627 14 N 4.033325 1.310593 6.098507 1.387727 2.572423 15 N 3.542216 1.389202 4.535990 2.203483 3.516361 16 O 6.301878 5.727340 3.583367 6.577825 7.591571 17 O 3.761257 4.531258 4.857365 4.585101 5.317867 18 O 12.638440 9.695485 5.064243 11.576970 12.912530 19 O 11.863827 8.696052 4.680092 10.544666 11.828179 20 O 10.497647 6.607545 3.877474 8.725295 10.130560 21 O 13.207371 9.612925 5.756844 11.658307 13.030686 22 O 9.577477 5.820807 3.233482 7.805997 9.133102 23 O 5.627743 2.809395 2.396851 4.473590 5.823843 24 O 8.406497 5.041102 1.446223 7.021613 8.413593 25 O 10.673855 7.362277 3.113656 9.336749 10.706802 26 P 12.165149 8.845868 4.625467 10.811929 12.163569 27 P 9.666442 6.001822 2.644821 8.053089 9.438045 28 H 1.093548 5.392531 8.288731 3.764517 3.273636 29 H 5.412875 1.084265 4.303708 3.187782 4.567306 30 H 8.351241 5.877789 1.097566 7.535922 8.822787 31 H 7.383287 4.529123 1.095402 6.229924 7.518889 32 H 7.014600 4.849700 2.148421 6.360798 7.639914 33 H 6.403080 5.242165 2.602327 6.270482 7.337534 34 H 4.321002 3.504269 3.691558 4.089894 5.073142 35 H 4.366557 3.251020 4.194169 4.012488 5.124077 36 H 3.844491 5.293663 9.842400 3.330957 2.049385 37 H 4.362823 4.124940 8.846508 2.639199 2.060315 38 H 7.261604 6.460965 3.535899 7.458661 8.511608 39 H 2.839276 4.180568 5.464790 3.875723 4.489127 40 H 12.084832 9.400719 4.649241 11.187896 12.489038 41 H 12.726161 9.528283 5.647483 11.366287 12.631478 42 H 10.336061 6.253161 4.319790 8.378567 9.768140 6 7 8 9 10 6 C 0.000000 7 C 4.725213 0.000000 8 C 4.534911 1.566793 0.000000 9 C 3.070515 2.443220 1.555890 0.000000 10 C 2.498866 2.291401 2.408564 1.541978 0.000000 11 N 3.638873 8.129837 8.058287 6.583755 6.023966 12 N 2.662844 7.318948 6.876202 5.324874 5.104075 13 N 1.343997 5.157318 4.582085 3.062267 3.000011 14 N 2.295923 5.464881 5.810483 4.614700 3.671262 15 N 1.379488 3.545649 3.704522 2.504452 1.454280 16 O 5.268813 2.470066 1.409678 2.430942 3.203749 17 O 3.226996 3.617385 2.461238 1.395600 2.456122 18 O 10.837118 6.327838 7.062730 8.420879 8.567004 19 O 10.029669 6.180591 6.901616 7.957233 8.119933 20 O 8.351062 4.857484 6.324259 7.093619 6.408307 21 O 11.189267 7.129681 8.221153 9.327135 9.125792 22 O 7.531978 4.545654 5.663283 6.244309 5.916653 23 O 3.635635 1.434453 2.426572 2.359662 1.406137 24 O 6.381778 2.400023 3.828482 4.670394 4.203606 25 O 8.719223 4.475861 5.555602 6.687518 6.547637 26 P 10.238013 6.038936 6.980498 8.151615 8.122672 27 P 7.596752 3.923350 5.221211 6.039128 5.629837 28 H 3.203497 7.094857 6.291659 4.822152 5.025051 29 H 3.236040 3.911884 4.731988 4.041222 2.880053 30 H 6.642537 2.156968 2.813426 4.111772 4.359062 31 H 5.551479 2.154969 2.876104 3.553417 3.654475 32 H 5.316481 1.098725 2.163983 3.143487 2.820067 33 H 5.164723 2.210467 1.100521 2.186991 3.274489 34 H 3.064474 2.941680 2.170247 1.103445 2.144298 35 H 2.826140 2.760628 2.838234 2.150221 1.100966 36 H 4.419659 9.021539 8.851165 7.339782 6.875925 37 H 4.006541 8.181394 8.284183 6.887272 6.192887 38 H 6.179805 2.735623 1.943947 3.270107 4.000048 39 H 2.515834 4.179986 3.265067 1.934675 2.486625 40 H 10.380813 5.865947 6.421362 7.817636 8.114072 41 H 10.902072 7.151165 7.844349 8.876755 9.056480 42 H 8.148277 5.174520 6.678421 7.254435 6.417985 11 12 13 14 15 11 N 0.000000 12 N 2.324557 0.000000 13 N 4.179315 2.416825 0.000000 14 N 3.094129 3.728957 3.596133 0.000000 15 N 4.626121 4.022845 2.437793 2.258591 0.000000 16 O 8.886157 7.453592 5.049911 6.821242 4.593410 17 O 6.651767 4.968018 2.620385 5.250172 3.197339 18 O 13.837376 13.388463 11.360586 10.925818 9.582367 19 O 12.598331 12.431075 10.695051 9.782610 8.829823 20 O 10.828743 10.931107 9.286942 7.736741 6.978018 21 O 13.760849 13.741468 11.975544 10.743680 9.860965 22 O 9.776502 9.937995 8.465196 6.841664 6.278053 23 O 6.875710 6.294089 4.347874 4.102728 2.319436 24 O 9.314551 9.015986 7.136839 6.309734 5.031344 25 O 11.564786 11.304258 9.411604 8.578131 7.406245 26 P 12.976566 12.777476 10.924118 10.016581 8.947540 27 P 10.203822 10.160022 8.452573 7.168232 6.257386 28 H 4.381436 2.058046 2.064791 5.125794 4.468793 29 H 5.230022 5.518782 4.499012 2.137629 2.149261 30 H 9.873737 9.169822 7.065865 7.134990 5.470306 31 H 8.456694 8.017104 6.183284 5.704919 4.380772 32 H 8.782948 7.903785 5.675522 6.128429 4.158226 33 H 8.522042 7.381586 5.198030 6.324927 4.390119 34 H 6.243608 5.161538 3.199676 4.334701 2.593545 35 H 6.348380 5.250385 3.076860 4.225512 2.080395 36 H 1.013791 2.513351 4.732161 4.104183 5.519902 37 H 1.013333 3.247729 4.795769 2.823157 4.744717 38 H 9.790682 8.405568 6.008617 7.611481 5.416538 39 H 5.838957 4.067921 1.702680 4.714083 2.827782 40 H 13.461874 12.887160 10.815636 10.633646 9.180040 41 H 13.355090 13.258896 11.582859 10.572388 9.718511 42 H 10.369803 10.658804 9.183050 7.292953 6.796609 16 17 18 19 20 16 O 0.000000 17 O 2.631198 0.000000 18 O 7.463503 9.519792 0.000000 19 O 7.737382 9.204712 2.586385 0.000000 20 O 7.095067 8.393406 4.669290 4.420423 0.000000 21 O 8.889313 10.599320 2.588507 2.654307 3.589070 22 O 6.800214 7.633495 4.867553 3.282598 2.657733 23 O 3.419010 3.583165 7.369614 6.916978 5.007271 24 O 4.678820 5.959529 4.812118 4.530917 2.498324 25 O 6.251310 7.938436 2.492280 2.473878 2.486319 26 P 7.643254 9.387947 1.619097 1.625371 3.535456 27 P 6.144398 7.381886 4.121154 3.391215 1.612351 28 H 6.544211 3.964154 13.233137 12.552200 11.347675 29 H 5.838035 5.109387 8.943099 7.925069 5.606175 30 H 3.540179 5.254142 4.312090 4.257050 4.234621 31 H 4.116692 4.901913 5.445919 4.524927 4.246559 32 H 2.435723 4.066544 6.297375 6.568067 4.853629 33 H 2.077761 3.047215 6.660006 6.333932 6.478486 34 H 3.298053 2.084279 8.485498 7.696780 7.193280 35 H 3.152446 2.541845 9.041210 8.860598 6.862103 36 H 9.619855 7.267328 14.783193 13.532966 11.838489 37 H 9.204766 7.141550 13.656699 12.330104 10.433823 38 H 0.969094 3.564315 6.783688 7.294823 6.926334 39 H 3.485822 0.980772 10.293553 9.890834 8.793454 40 H 6.786207 8.858731 0.978228 2.673449 5.035250 41 H 8.684193 10.121557 3.022272 0.979852 5.116591 42 H 7.530190 8.566942 5.601054 5.087817 0.979205 21 22 23 24 25 21 O 0.000000 22 O 4.097887 0.000000 23 O 7.766191 4.633131 0.000000 24 O 4.965998 2.640591 2.827532 0.000000 25 O 2.673356 2.652407 5.231620 2.494218 0.000000 26 P 1.468696 3.515830 6.825983 4.118387 1.641662 27 P 3.625942 1.474416 4.247853 1.615698 1.642842 28 H 13.964162 10.433263 6.393394 9.164640 11.383639 29 H 8.679325 4.917859 2.550436 4.264867 6.539023 30 H 5.454369 3.678942 3.353978 2.080399 2.821409 31 H 5.962079 2.859379 2.623993 2.085766 3.476779 32 H 7.184846 5.108829 2.072398 2.607461 4.584193 33 H 7.948339 5.465558 3.152631 4.021293 5.350493 34 H 9.282267 5.946295 2.733595 4.836119 6.721457 35 H 9.680118 6.730210 2.097731 4.731853 7.096803 36 H 14.749273 10.754361 7.802724 10.289734 12.536774 37 H 13.396142 9.392277 6.863037 9.115629 11.321720 38 H 8.403003 6.738859 3.945882 4.602153 5.834611 39 H 11.219000 8.061993 3.820244 6.443631 8.572993 40 H 3.422097 4.924166 7.006860 4.675935 2.636066 41 H 2.768825 3.979000 7.857417 5.469857 3.351830 42 H 4.299665 2.792592 5.049603 2.936292 3.366964 26 27 28 29 30 26 P 0.000000 27 P 2.984568 0.000000 28 H 12.864262 10.475526 0.000000 29 H 8.002391 5.092208 6.434903 0.000000 30 H 4.177721 2.971826 8.925881 5.393119 0.000000 31 H 4.822946 2.814172 8.089636 4.025750 1.788571 32 H 6.164855 4.202122 7.573708 4.545194 2.514984 33 H 6.618776 5.180488 6.797718 5.247554 2.576469 34 H 8.096915 6.001514 4.880921 3.892730 4.265464 35 H 8.707529 6.259068 4.967652 3.588945 4.908950 36 H 13.944192 11.195000 4.490579 6.237752 10.776679 37 H 12.698539 9.885460 5.282737 4.912156 9.851291 38 H 7.131110 5.976097 7.495209 6.451113 3.209617 39 H 10.065357 7.866401 3.087737 4.919153 5.991989 40 H 2.182978 4.224896 12.626692 8.731601 3.767894 41 H 2.168095 4.230764 13.419875 8.743787 5.226299 42 H 4.365818 2.164062 11.242551 5.201811 4.864275 31 32 33 34 35 31 H 0.000000 32 H 3.060594 0.000000 33 H 2.634932 2.937080 0.000000 34 H 3.332076 3.861757 2.315078 0.000000 35 H 4.516924 2.879069 3.867644 3.023656 0.000000 36 H 9.376791 9.666936 9.299363 7.000462 7.146496 37 H 8.357514 8.847804 8.734641 6.506117 6.587933 38 H 4.185484 2.542539 2.271978 4.017754 3.981753 39 H 5.462956 4.613997 3.913003 2.470026 2.458514 40 H 5.013175 5.887178 5.936844 7.875580 8.599365 41 H 5.437742 7.547647 7.234957 8.566361 9.818716 42 H 4.561947 5.238631 6.897061 7.308354 6.889107 36 37 38 39 40 36 H 0.000000 37 H 1.759649 0.000000 38 H 10.543184 10.072811 0.000000 39 H 6.416545 6.388167 4.445189 0.000000 40 H 14.382817 13.343493 6.077121 9.674940 0.000000 41 H 14.283464 13.056341 8.227264 10.806671 3.232578 42 H 11.383527 9.904137 7.473544 8.867367 5.961723 41 42 41 H 0.000000 42 H 5.733298 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.221860 0.851782 0.435065 2 6 0 -2.766631 -1.663790 -0.388724 3 6 0 1.388404 0.769896 0.017268 4 6 0 -4.826663 -1.396481 0.067478 5 6 0 -6.187506 -1.455869 0.439514 6 6 0 -4.317647 -0.112283 -0.123370 7 6 0 0.150643 1.332055 -0.648641 8 6 0 -0.581067 2.438898 0.184629 9 6 0 -2.005081 1.843619 0.381155 10 6 0 -2.074884 0.795672 -0.747840 11 7 0 -6.828675 -2.629101 0.652363 12 7 0 -6.871919 -0.305449 0.604037 13 7 0 -4.948713 1.058134 0.072091 14 7 0 -3.844530 -2.358927 -0.119334 15 7 0 -2.994088 -0.295532 -0.466296 16 8 0 -0.661075 3.661013 -0.513386 17 8 0 -3.011596 2.807365 0.304869 18 8 0 6.404007 1.402830 0.316742 19 8 0 5.478119 -0.308063 2.021137 20 8 0 3.699658 -1.799501 -1.740887 21 8 0 6.826728 -1.113576 -0.118430 22 8 0 2.924325 -1.966958 0.795718 23 8 0 -0.779436 0.262768 -0.870529 24 8 0 2.016717 -0.156367 -0.898605 25 8 0 4.400551 0.007268 -0.183287 26 15 0 5.903570 -0.130067 0.462567 27 15 0 3.209450 -1.108869 -0.368881 28 1 0 -6.821579 1.751965 0.595858 29 1 0 -1.785794 -2.066756 -0.615014 30 1 0 2.095893 1.575843 0.250849 31 1 0 1.119124 0.245796 0.940692 32 1 0 0.422106 1.778152 -1.615338 33 1 0 -0.097518 2.572318 1.164182 34 1 0 -2.019184 1.292932 1.337260 35 1 0 -2.417966 1.308004 -1.659946 36 1 0 -7.809763 -2.617435 0.907515 37 1 0 -6.337130 -3.508228 0.541173 38 1 0 0.220340 4.063762 -0.519992 39 1 0 -3.842224 2.352094 0.050510 40 1 0 5.800935 2.029484 0.764557 41 1 0 6.240123 -0.632927 2.544513 42 1 0 3.222590 -2.640060 -1.898079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3947243 0.0608950 0.0553593 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2980.5112465601 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.93239709 A.U. after 16 cycles Convg = 0.3909D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.035379103 RMS 0.005378548 Step number 6 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.01D-01 RLast= 9.74D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00235 0.00301 0.00869 0.01032 0.01338 Eigenvalues --- 0.01401 0.01930 0.02096 0.02183 0.02226 Eigenvalues --- 0.02232 0.02295 0.02345 0.02372 0.02385 Eigenvalues --- 0.02443 0.02685 0.02900 0.02904 0.03026 Eigenvalues --- 0.03738 0.04271 0.04832 0.05133 0.05271 Eigenvalues --- 0.05291 0.05324 0.05383 0.05397 0.05437 Eigenvalues --- 0.05502 0.05508 0.05662 0.05738 0.05916 Eigenvalues --- 0.06129 0.06369 0.07708 0.08203 0.10596 Eigenvalues --- 0.11582 0.13603 0.13758 0.13885 0.14249 Eigenvalues --- 0.14330 0.14567 0.15521 0.15958 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16039 0.16483 0.16822 0.17453 0.17852 Eigenvalues --- 0.19199 0.20182 0.21177 0.21382 0.21599 Eigenvalues --- 0.22008 0.22058 0.23591 0.23685 0.24275 Eigenvalues --- 0.24882 0.24992 0.24999 0.25031 0.25617 Eigenvalues --- 0.25780 0.27339 0.27756 0.28253 0.33890 Eigenvalues --- 0.34025 0.34152 0.34221 0.34244 0.34294 Eigenvalues --- 0.37867 0.38270 0.38660 0.39789 0.41264 Eigenvalues --- 0.41480 0.43108 0.43711 0.44069 0.44913 Eigenvalues --- 0.49388 0.50418 0.50913 0.51149 0.51496 Eigenvalues --- 0.52259 0.53047 0.54369 0.55332 0.56723 Eigenvalues --- 0.57600 0.61139 0.62540 0.65024 0.68535 Eigenvalues --- 0.76816 0.77168 0.81162 0.92640 0.93635 Eigenvalues --- 0.96534 0.99337 0.99559 0.99834 1.02346 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.869 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.13372265 RMS(Int)= 0.00270215 Iteration 2 RMS(Cart)= 0.00722896 RMS(Int)= 0.00021851 Iteration 3 RMS(Cart)= 0.00001355 RMS(Int)= 0.00021847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021847 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52850 -0.00330 0.00000 -0.00249 -0.00250 2.52600 R2 2.53198 0.00055 0.00000 0.00062 0.00063 2.53260 R3 2.06651 -0.00391 0.00000 -0.00480 -0.00480 2.06171 R4 2.47666 -0.00156 0.00000 0.00074 0.00068 2.47734 R5 2.62521 -0.00184 0.00000 -0.00268 -0.00267 2.62254 R6 2.04896 -0.00291 0.00000 -0.00376 -0.00376 2.04520 R7 2.86062 0.00028 0.00000 0.00245 0.00245 2.86306 R8 2.73297 -0.00234 0.00000 -0.00102 -0.00102 2.73195 R9 2.07410 -0.00057 0.00000 -0.00054 -0.00054 2.07356 R10 2.07001 0.00013 0.00000 -0.00054 -0.00054 2.06947 R11 2.66835 0.00049 0.00000 0.00056 0.00054 2.66889 R12 2.63526 0.00399 0.00000 0.00354 0.00358 2.63884 R13 2.62242 -0.00761 0.00000 -0.00650 -0.00654 2.61589 R14 2.55838 -0.00412 0.00000 -0.00395 -0.00395 2.55443 R15 2.54865 -0.00075 0.00000 -0.00012 -0.00014 2.54851 R16 2.53979 0.00052 0.00000 0.00139 0.00142 2.54120 R17 2.60685 0.01023 0.00000 0.00431 0.00436 2.61122 R18 2.96081 -0.00406 0.00000 -0.00807 -0.00792 2.95289 R19 2.71072 -0.00103 0.00000 -0.00146 -0.00136 2.70936 R20 2.07629 0.00001 0.00000 -0.00052 -0.00052 2.07577 R21 2.94021 -0.00139 0.00000 0.00130 0.00128 2.94149 R22 2.66390 0.00073 0.00000 0.00104 0.00104 2.66495 R23 2.07968 -0.00024 0.00000 -0.00069 -0.00069 2.07900 R24 2.91392 0.01619 0.00000 0.02088 0.02072 2.93464 R25 2.63730 -0.00438 0.00000 -0.00415 -0.00415 2.63315 R26 2.08521 0.00036 0.00000 0.00042 0.00042 2.08563 R27 2.74819 0.01507 0.00000 0.01530 0.01530 2.76349 R28 2.65721 0.00012 0.00000 0.00157 0.00151 2.65872 R29 2.08052 0.00047 0.00000 0.00119 0.00119 2.08172 R30 1.91579 -0.00476 0.00000 -0.00397 -0.00397 1.91182 R31 1.91492 -0.00474 0.00000 -0.00391 -0.00391 1.91102 R32 1.83132 0.00037 0.00000 0.00071 0.00071 1.83203 R33 1.85339 0.00419 0.00000 0.00693 0.00693 1.86032 R34 3.05965 -0.00681 0.00000 -0.00276 -0.00276 3.05689 R35 1.84858 -0.00598 0.00000 -0.00340 -0.00340 1.84518 R36 3.07151 -0.00563 0.00000 -0.00227 -0.00227 3.06923 R37 1.85165 -0.00639 0.00000 -0.00404 -0.00404 1.84761 R38 3.04690 -0.00643 0.00000 -0.00303 -0.00303 3.04387 R39 1.85043 -0.00629 0.00000 -0.00407 -0.00407 1.84636 R40 2.77543 -0.00211 0.00000 -0.00059 -0.00059 2.77484 R41 2.78624 -0.00214 0.00000 -0.00048 -0.00048 2.78577 R42 3.05323 -0.00755 0.00000 -0.00391 -0.00391 3.04932 R43 3.10229 -0.00623 0.00000 -0.00286 -0.00286 3.09943 R44 3.10452 -0.00525 0.00000 -0.00232 -0.00232 3.10220 A1 2.25113 -0.00322 0.00000 -0.00777 -0.00782 2.24331 A2 2.01190 0.00195 0.00000 0.00544 0.00544 2.01734 A3 2.01991 0.00131 0.00000 0.00255 0.00255 2.02246 A4 1.98146 0.00592 0.00000 0.00753 0.00742 1.98888 A5 2.20158 -0.00355 0.00000 -0.00627 -0.00633 2.19524 A6 2.09729 -0.00210 0.00000 0.00048 0.00040 2.09769 A7 1.89073 0.00033 0.00000 0.00252 0.00252 1.89324 A8 1.92622 -0.00074 0.00000 -0.00091 -0.00091 1.92531 A9 1.92571 0.00028 0.00000 -0.00157 -0.00157 1.92414 A10 1.90184 -0.00024 0.00000 -0.00102 -0.00102 1.90082 A11 1.91158 0.00017 0.00000 0.00006 0.00006 1.91164 A12 1.90751 0.00019 0.00000 0.00093 0.00093 1.90844 A13 2.01149 0.00538 0.00000 0.00976 0.00973 2.02122 A14 2.33004 -0.00584 0.00000 -0.00889 -0.00888 2.32116 A15 1.94113 0.00047 0.00000 -0.00067 -0.00067 1.94045 A16 2.13447 -0.00058 0.00000 -0.00031 -0.00029 2.13419 A17 2.07754 0.00150 0.00000 0.00185 0.00177 2.07931 A18 2.07110 -0.00092 0.00000 -0.00145 -0.00143 2.06967 A19 2.22769 -0.01369 0.00000 -0.02117 -0.02141 2.20628 A20 1.83579 0.00003 0.00000 0.00326 0.00314 1.83893 A21 2.21723 0.01382 0.00000 0.02028 0.02008 2.23731 A22 1.99353 -0.00163 0.00000 -0.00043 -0.00036 1.99316 A23 1.89799 0.00011 0.00000 0.00246 0.00241 1.90040 A24 1.91325 0.00050 0.00000 -0.00179 -0.00178 1.91147 A25 1.88185 0.00094 0.00000 -0.00581 -0.00576 1.87609 A26 1.87181 0.00073 0.00000 0.00619 0.00611 1.87792 A27 1.90367 -0.00065 0.00000 -0.00071 -0.00071 1.90296 A28 1.79704 0.00229 0.00000 0.00819 0.00819 1.80523 A29 1.95585 0.00132 0.00000 -0.00405 -0.00414 1.95171 A30 1.93245 -0.00242 0.00000 -0.00052 -0.00046 1.93199 A31 1.92015 -0.00074 0.00000 0.00084 0.00085 1.92100 A32 1.91357 -0.00078 0.00000 -0.00072 -0.00072 1.91285 A33 1.93967 0.00039 0.00000 -0.00292 -0.00293 1.93674 A34 1.78132 -0.00072 0.00000 -0.00083 -0.00093 1.78039 A35 1.97030 -0.00749 0.00000 -0.02294 -0.02301 1.94730 A36 1.88818 -0.00216 0.00000 -0.01214 -0.01221 1.87597 A37 1.97865 0.01130 0.00000 0.03714 0.03733 2.01598 A38 1.86990 -0.00096 0.00000 0.00241 0.00226 1.87216 A39 1.96360 -0.00016 0.00000 -0.00385 -0.00453 1.95907 A40 1.97883 0.02456 0.00000 0.05120 0.05084 2.02967 A41 1.85432 -0.00548 0.00000 -0.01115 -0.01081 1.84351 A42 1.88013 -0.00056 0.00000 0.01396 0.01321 1.89334 A43 1.89108 -0.01344 0.00000 -0.03884 -0.03852 1.85256 A44 1.88872 -0.00367 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1.84518 -0.00016 0.00000 0.00058 0.00056 1.84573 A64 1.98678 -0.00039 0.00000 -0.00086 -0.00087 1.98591 A65 1.73995 0.00132 0.00000 0.00389 0.00388 1.74383 A66 2.06068 -0.00182 0.00000 -0.00589 -0.00589 2.05479 A67 1.71809 0.00275 0.00000 0.00875 0.00874 1.72683 A68 2.06674 -0.00094 0.00000 -0.00398 -0.00398 2.06277 A69 2.07332 -0.00233 0.00000 -0.00666 -0.00666 2.06666 A70 1.77009 0.00130 0.00000 0.00453 0.00450 1.77459 A71 1.73829 0.00221 0.00000 0.00779 0.00777 1.74606 A72 2.04801 -0.00120 0.00000 -0.00421 -0.00421 2.04381 A73 2.03350 -0.00045 0.00000 -0.00361 -0.00360 2.02990 A74 1.74339 0.00152 0.00000 0.00593 0.00590 1.74930 D1 0.04069 -0.00203 0.00000 -0.01663 -0.01660 0.02409 D2 -3.12587 0.00026 0.00000 -0.00550 -0.00562 -3.13149 D3 -0.00325 0.00077 0.00000 -0.00124 -0.00151 -0.00475 D4 -3.11977 -0.00154 0.00000 -0.01244 -0.01255 -3.13232 D5 -0.06030 0.00429 0.00000 0.02812 0.02804 -0.03226 D6 -3.12021 0.00050 0.00000 0.00317 0.00289 -3.11731 D7 0.07686 -0.00505 0.00000 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-0.06356 0.00304 0.00000 0.01993 0.01948 -0.04408 D45 -2.11310 0.00111 0.00000 0.00404 0.00400 -2.10910 D46 2.10741 0.00001 0.00000 0.00021 0.00021 2.10762 D47 -0.06902 0.00035 0.00000 0.00742 0.00742 -0.06160 D48 -0.00154 0.00088 0.00000 0.00272 0.00271 0.00117 D49 -2.06422 -0.00022 0.00000 -0.00111 -0.00107 -2.06529 D50 2.04255 0.00013 0.00000 0.00610 0.00613 2.04868 D51 2.04634 0.00099 0.00000 0.00213 0.00208 2.04842 D52 -0.01634 -0.00011 0.00000 -0.00170 -0.00170 -0.01804 D53 -2.19276 0.00023 0.00000 0.00551 0.00550 -2.18726 D54 2.56879 -0.00043 0.00000 -0.00449 -0.00460 2.56419 D55 0.39855 0.00089 0.00000 -0.00183 -0.00202 0.39653 D56 -1.62859 -0.00014 0.00000 -0.00562 -0.00574 -1.63433 D57 -0.34997 0.00042 0.00000 0.00165 0.00181 -0.34816 D58 -2.47994 -0.00884 0.00000 -0.03062 -0.03041 -2.51035 D59 1.61858 -0.00177 0.00000 -0.00052 -0.00055 1.61803 D60 1.73759 0.00287 0.00000 0.00184 0.00191 1.73950 D61 -0.39238 -0.00639 0.00000 -0.03044 -0.03031 -0.42269 D62 -2.57705 0.00068 0.00000 -0.00034 -0.00045 -2.57750 D63 -2.40739 0.00235 0.00000 -0.00173 -0.00166 -2.40905 D64 1.74582 -0.00690 0.00000 -0.03401 -0.03388 1.71194 D65 -0.43884 0.00016 0.00000 -0.00391 -0.00402 -0.44286 D66 -1.28053 0.00148 0.00000 -0.00120 -0.00124 -1.28177 D67 3.01460 -0.00165 0.00000 -0.00939 -0.00937 3.00523 D68 0.89188 -0.00042 0.00000 -0.00712 -0.00710 0.88478 D69 2.68861 -0.00882 0.00000 -0.03627 -0.03659 2.65202 D70 0.61348 -0.00273 0.00000 -0.01044 -0.01049 0.60299 D71 -1.50516 0.00131 0.00000 0.01131 0.01156 -1.49360 D72 -1.47034 -0.01246 0.00000 -0.04523 -0.04554 -1.51588 D73 2.73772 -0.00638 0.00000 -0.01940 -0.01944 2.71828 D74 0.61908 -0.00233 0.00000 0.00235 0.00261 0.62169 D75 0.70646 -0.00576 0.00000 -0.02333 -0.02348 0.68299 D76 -1.36866 0.00033 0.00000 0.00250 0.00262 -1.36604 D77 2.79588 0.00437 0.00000 0.02424 0.02467 2.82055 D78 2.72243 0.00724 0.00000 0.06560 0.06528 2.78771 D79 0.70766 0.00565 0.00000 0.05725 0.05751 0.76518 D80 -1.41759 -0.00148 0.00000 0.02896 0.02901 -1.38857 D81 -2.11829 0.00682 0.00000 0.03796 0.03845 -2.07985 D82 0.94216 0.01093 0.00000 0.08233 0.08291 1.02507 D83 -0.06444 0.00587 0.00000 0.02915 0.02862 -0.03582 D84 2.99601 0.00998 0.00000 0.07352 0.07309 3.06910 D85 2.08038 -0.00525 0.00000 -0.01498 -0.01508 2.06531 D86 -1.14235 -0.00114 0.00000 0.02939 0.02939 -1.11296 D87 -0.64140 0.00224 0.00000 0.00708 0.00719 -0.63421 D88 -2.77328 -0.01639 0.00000 -0.02596 -0.02585 -2.79913 D89 1.41685 -0.00226 0.00000 0.00616 0.00586 1.42271 D90 -0.78436 -0.00220 0.00000 -0.00734 -0.00735 -0.79171 D91 -3.07429 0.00065 0.00000 0.00067 0.00067 -3.07361 D92 0.99059 0.00111 0.00000 0.00336 0.00336 0.99395 D93 -1.60199 0.00033 0.00000 -0.00787 -0.00787 -1.60985 D94 0.64502 -0.00178 0.00000 -0.01318 -0.01317 0.63185 D95 2.89006 -0.00191 0.00000 -0.01494 -0.01495 2.87511 D96 0.67652 -0.00142 0.00000 -0.00956 -0.00955 0.66697 D97 -1.59619 0.00074 0.00000 -0.00304 -0.00302 -1.59922 D98 2.90274 -0.00166 0.00000 -0.01210 -0.01212 2.89062 D99 -3.02368 -0.00288 0.00000 -0.01647 -0.01648 -3.04017 D100 0.97108 -0.00003 0.00000 -0.00845 -0.00846 0.96262 D101 -1.24351 0.00009 0.00000 -0.00589 -0.00588 -1.24939 D102 -3.10802 -0.00178 0.00000 -0.01668 -0.01669 -3.12471 D103 -1.22915 -0.00105 0.00000 -0.01328 -0.01326 -1.24242 D104 1.01180 -0.00176 0.00000 -0.01630 -0.01630 0.99550 D105 -1.45287 0.00043 0.00000 -0.00356 -0.00354 -1.45641 D106 0.79975 -0.00111 0.00000 -0.00825 -0.00825 0.79149 D107 3.02406 -0.00174 0.00000 -0.01125 -0.01127 3.01279 Item Value Threshold Converged? Maximum Force 0.035379 0.002500 NO RMS Force 0.005379 0.001667 NO Maximum Displacement 0.471835 0.010000 NO RMS Displacement 0.137089 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360968 0.000000 3 C 7.763153 4.728181 0.000000 4 C 2.672224 2.123412 6.557330 0.000000 5 C 2.306312 3.522051 7.912398 1.412317 0.000000 6 C 2.222082 2.204724 5.810580 1.396413 2.379448 7 C 6.629902 4.112109 1.515068 5.725976 7.044858 8 C 6.121354 4.653255 2.584201 5.809039 6.969211 9 C 4.586657 3.695533 3.581259 4.438738 5.501323 10 C 4.393048 2.563782 3.556756 3.636912 4.877035 11 N 3.536070 4.293206 8.874830 2.420946 1.351746 12 N 1.336703 4.438852 8.429650 2.380777 1.348614 13 N 1.340196 3.521769 6.488718 2.446946 2.816064 14 N 4.033712 1.310954 5.996048 1.384268 2.564590 15 N 3.563092 1.387787 4.521692 2.209468 3.525891 16 O 6.591919 5.706329 3.578683 6.685385 7.760346 17 O 4.155724 4.626601 4.847855 4.825317 5.623002 18 O 12.844300 9.583487 5.097895 11.548324 12.916940 19 O 11.988528 8.556676 4.676289 10.464678 11.772152 20 O 10.470691 6.422005 3.878257 8.544746 9.939157 21 O 13.253073 9.417781 5.749215 11.496869 12.873706 22 O 9.586720 5.658649 3.220991 7.661887 8.990300 23 O 5.681893 2.724077 2.399409 4.435133 5.800140 24 O 8.470355 4.900902 1.445684 6.931596 8.336876 25 O 10.782224 7.220736 3.120291 9.252663 10.641007 26 P 12.274581 8.688662 4.627297 10.711037 12.081106 27 P 9.701962 5.841415 2.641135 7.925483 9.315900 28 H 1.091009 5.398139 8.472104 3.762944 3.272315 29 H 5.421692 1.082275 4.128090 3.181153 4.558870 30 H 8.540404 5.782114 1.097282 7.535636 8.862094 31 H 7.524240 4.435357 1.095116 6.210917 7.529389 32 H 7.150176 4.765720 2.148050 6.354394 7.662346 33 H 6.698468 5.214919 2.597562 6.372366 7.500469 34 H 4.596399 3.548929 3.683592 4.245007 5.273069 35 H 4.441230 3.238015 4.195368 4.043857 5.171365 36 H 3.839260 5.282714 9.820833 3.327733 2.046109 37 H 4.357855 4.111729 8.755113 2.636457 2.056896 38 H 7.553599 6.422457 3.527835 7.551851 8.668422 39 H 3.201915 4.331028 5.484577 4.149687 4.809301 40 H 12.342408 9.322428 4.695856 11.207836 12.551561 41 H 12.833356 9.371087 5.637678 11.263093 12.549764 42 H 10.260476 6.060853 4.320119 8.166498 9.533286 6 7 8 9 10 6 C 0.000000 7 C 4.776986 0.000000 8 C 4.655289 1.562603 0.000000 9 C 3.221683 2.448394 1.556567 0.000000 10 C 2.537748 2.303585 2.416691 1.552943 0.000000 11 N 3.644067 8.131035 8.168949 6.739038 6.051499 12 N 2.678052 7.417334 7.086251 5.548668 5.167966 13 N 1.344746 5.308033 4.823716 3.310427 3.081613 14 N 2.294110 5.402832 5.817702 4.682176 3.672247 15 N 1.381796 3.543639 3.732781 2.561641 1.462376 16 O 5.405105 2.463526 1.410230 2.432674 3.213055 17 O 3.473664 3.617024 2.441181 1.393403 2.493360 18 O 10.899354 6.372756 7.118077 8.471121 8.616610 19 O 10.030958 6.178939 6.892618 7.944440 8.117380 20 O 8.270521 4.862576 6.324846 7.093723 6.408146 21 O 11.135013 7.131833 8.223285 9.318596 9.118724 22 O 7.470254 4.533054 5.640704 6.222190 5.899968 23 O 3.634020 1.433732 2.417455 2.359675 1.406937 24 O 6.365801 2.402832 3.826527 4.674836 4.212020 25 O 8.721157 4.487360 5.565393 6.697790 6.562518 26 P 10.230635 6.048288 6.989702 8.155268 8.130403 27 P 7.554943 3.922207 5.214334 6.034913 5.629346 28 H 3.214140 7.276835 6.589878 5.092065 5.108579 29 H 3.230466 3.772207 4.631239 4.009645 2.844140 30 H 6.702119 2.157233 2.813900 4.116195 4.370774 31 H 5.587068 2.154759 2.868839 3.551601 3.660086 32 H 5.359564 1.098448 2.164746 3.152227 2.834415 33 H 5.299647 2.206155 1.100158 2.186788 3.283122 34 H 3.231410 2.938853 2.161785 1.103667 2.155731 35 H 2.865834 2.763581 2.849434 2.170180 1.101597 36 H 4.425520 9.040074 8.988044 7.513688 6.909642 37 H 4.007661 8.140681 8.348096 7.008689 6.204687 38 H 6.308073 2.727615 1.942645 3.270189 4.009978 39 H 2.788327 4.213768 3.263764 1.935173 2.554294 40 H 10.482212 5.921139 6.488744 7.883008 8.179073 41 H 10.884900 7.143838 7.830753 8.854580 9.042850 42 H 8.040247 5.179457 6.676009 7.251631 6.414965 11 12 13 14 15 11 N 0.000000 12 N 2.321711 0.000000 13 N 4.166824 2.411406 0.000000 14 N 3.081149 3.724728 3.590032 0.000000 15 N 4.630213 4.039376 2.452613 2.263156 0.000000 16 O 9.031092 7.700756 5.313243 6.845695 4.628985 17 O 6.944196 5.332568 2.995099 5.413055 3.311125 18 O 13.766781 13.502678 11.567448 10.790831 9.590662 19 O 12.473189 12.470746 10.823876 9.612561 8.790574 20 O 10.557843 10.814694 9.298248 7.488233 6.907996 21 O 13.513550 13.684110 12.046719 10.491794 9.789515 22 O 9.567160 9.867963 8.497958 6.629261 6.211093 23 O 6.825929 6.310874 4.411772 4.024719 2.293944 24 O 9.182542 9.010227 7.218892 6.148051 4.993917 25 O 11.429750 11.328479 9.533603 8.406331 7.375873 26 P 12.816467 12.794241 11.046373 9.821802 8.906061 27 P 10.014167 10.114864 8.511755 6.966102 6.204009 28 H 4.378998 2.058314 2.064651 5.123648 4.485588 29 H 5.212898 5.518253 4.505343 2.132824 2.146580 30 H 9.866387 9.293861 7.250166 7.046764 5.465672 31 H 8.424411 8.098704 6.325038 5.610728 4.367539 32 H 8.769273 7.989455 5.814772 6.056651 4.153280 33 H 8.656360 7.627288 5.467118 6.337420 4.422399 34 H 6.425158 5.410061 3.456913 4.423341 2.660498 35 H 6.385981 5.317216 3.148008 4.234509 2.090602 36 H 1.011692 2.509319 4.719730 4.089360 5.524261 37 H 1.011266 3.243498 4.781621 2.808652 4.744187 38 H 9.919155 8.649252 6.271070 7.614636 5.444780 39 H 6.150487 4.417136 2.078195 4.929143 2.977518 40 H 13.457300 13.059854 11.064852 10.544930 9.215327 41 H 13.199222 13.276215 11.695733 10.378135 9.663500 42 H 10.051925 10.492386 9.154314 7.022223 6.716813 16 17 18 19 20 16 O 0.000000 17 O 2.611384 0.000000 18 O 7.528443 9.552032 0.000000 19 O 7.732849 9.167814 2.584808 0.000000 20 O 7.102332 8.397594 4.667592 4.432984 0.000000 21 O 8.908270 10.582346 2.586275 2.648309 3.575018 22 O 6.780590 7.604352 4.858796 3.279155 2.650886 23 O 3.409161 3.596548 7.404575 6.913552 5.006792 24 O 4.676564 5.961134 4.829435 4.532779 2.500069 25 O 6.264097 7.935409 2.494082 2.481114 2.492295 26 P 7.662063 9.376211 1.617638 1.624167 3.534532 27 P 6.139700 7.372366 4.119420 3.396340 1.610746 28 H 6.887235 4.376865 13.512209 12.738150 11.361086 29 H 5.745847 5.139773 8.754730 7.724776 5.386219 30 H 3.536784 5.236341 4.358029 4.258723 4.241339 31 H 4.108614 4.885239 5.469754 4.511221 4.239487 32 H 2.433211 4.074695 6.347144 6.572564 4.865595 33 H 2.075920 3.012387 6.711804 6.318715 6.475154 34 H 3.293318 2.079444 8.513825 7.663613 7.177773 35 H 3.167890 2.607258 9.088078 8.855117 6.852929 36 H 9.796510 7.585759 14.737379 13.426937 11.569285 37 H 9.300179 7.395763 13.505917 12.134339 10.104640 38 H 0.969471 3.538667 6.851700 7.290309 6.936505 39 H 3.487975 0.984441 10.350731 9.873078 8.838012 40 H 6.856259 8.900086 0.976429 2.677405 5.042039 41 H 8.679157 10.075559 3.027389 0.977714 5.119607 42 H 7.535206 8.573281 5.593283 5.093230 0.977053 21 22 23 24 25 21 O 0.000000 22 O 4.050531 0.000000 23 O 7.754633 4.621424 0.000000 24 O 4.955497 2.635209 2.832222 0.000000 25 O 2.668608 2.648185 5.240509 2.497870 0.000000 26 P 1.468383 3.492425 6.827618 4.117048 1.640146 27 P 3.600006 1.474165 4.246819 1.613629 1.641614 28 H 14.071658 10.481942 6.464719 9.267601 11.546961 29 H 8.432788 4.715331 2.431501 4.064270 6.333656 30 H 5.462667 3.670815 3.355120 2.078981 2.832552 31 H 5.935370 2.841247 2.626849 2.085127 3.477226 32 H 7.202066 5.100016 2.071057 2.609870 4.598743 33 H 7.943725 5.440277 3.146271 4.016625 5.355743 34 H 9.247166 5.910379 2.733348 4.829465 6.714599 35 H 9.673019 6.706573 2.085509 4.728775 7.104391 36 H 14.511988 10.552283 7.761171 10.169486 12.417629 37 H 13.072607 9.127441 6.787420 8.932751 11.120264 38 H 8.429873 6.718991 3.936289 4.598097 5.847025 39 H 11.229968 8.058856 3.871436 6.483177 8.601533 40 H 3.420114 4.933842 7.055651 4.702964 2.642596 41 H 2.762859 3.958951 7.843781 5.464453 3.356152 42 H 4.270962 2.784513 5.049981 2.941327 3.369932 26 27 28 29 30 26 P 0.000000 27 P 2.973299 0.000000 28 H 13.036552 10.553963 0.000000 29 H 7.782557 4.880012 6.441898 0.000000 30 H 4.190306 2.971120 9.167947 5.220076 0.000000 31 H 4.811973 2.807085 8.270059 3.863618 1.788698 32 H 6.182917 4.203353 7.745464 4.403981 2.513068 33 H 6.622333 5.170559 7.145359 5.141462 2.574841 34 H 8.078194 5.983611 5.167919 3.875986 4.257349 35 H 8.712479 6.249175 5.043682 3.557297 4.913504 36 H 13.800883 11.014530 4.488509 6.219240 10.793524 37 H 12.464527 9.638043 5.278475 4.890032 9.785547 38 H 7.153320 5.970898 7.849120 6.335810 3.201808 39 H 10.079958 7.890772 3.420298 5.019178 6.000729 40 H 2.182720 4.235573 12.958954 8.570752 3.823882 41 H 2.170010 4.225501 13.591207 8.528891 5.226957 42 H 4.356126 2.164184 11.201211 4.991678 4.869292 31 32 33 34 35 31 H 0.000000 32 H 3.059394 0.000000 33 H 2.626015 2.935261 0.000000 34 H 3.319053 3.862240 2.303402 0.000000 35 H 4.516053 2.884016 3.879360 3.043642 0.000000 36 H 9.362672 9.670203 9.465382 7.200453 7.190478 37 H 8.275525 8.791907 8.815004 6.652356 6.611749 38 H 4.173477 2.539638 2.265069 4.007688 3.996742 39 H 5.467024 4.664061 3.886656 2.455677 2.570198 40 H 5.055969 5.940679 6.003378 7.922995 8.659240 41 H 5.414095 7.549583 7.215670 8.521034 9.804392 42 H 4.553410 5.251676 6.890040 7.290356 6.877624 36 37 38 39 40 36 H 0.000000 37 H 1.755606 0.000000 38 H 10.706264 10.145838 0.000000 39 H 6.740855 6.676492 4.442654 0.000000 40 H 14.407606 13.259653 6.146308 9.738801 0.000000 41 H 14.145856 12.826899 8.225348 10.776184 3.242837 42 H 11.061848 9.531390 7.481377 8.915109 5.965716 41 42 41 H 0.000000 42 H 5.725485 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.360883 0.684411 0.342609 2 6 0 -2.673588 -1.542714 -0.336961 3 6 0 1.394104 0.840605 0.022718 4 6 0 -4.755965 -1.433934 0.063978 5 6 0 -6.120987 -1.609065 0.381290 6 6 0 -4.336199 -0.113137 -0.107080 7 6 0 0.155969 1.427239 -0.624054 8 6 0 -0.532775 2.551925 0.214063 9 6 0 -1.967667 1.997789 0.452642 10 6 0 -2.093332 0.932228 -0.670041 11 7 0 -6.667001 -2.830963 0.571160 12 7 0 -6.910410 -0.522930 0.507306 13 7 0 -5.092895 0.989518 0.033999 14 7 0 -3.701539 -2.317639 -0.089153 15 7 0 -2.987815 -0.192372 -0.398531 16 8 0 -0.595969 3.769620 -0.494440 17 8 0 -2.920538 3.014072 0.424720 18 8 0 6.469429 1.272898 0.229421 19 8 0 5.470007 -0.330698 1.993186 20 8 0 3.589022 -1.834463 -1.728633 21 8 0 6.738121 -1.273884 -0.131862 22 8 0 2.853416 -1.918872 0.816747 23 8 0 -0.806632 0.382223 -0.816219 24 8 0 1.981003 -0.112554 -0.892182 25 8 0 4.383786 -0.020277 -0.215816 26 15 0 5.880000 -0.220719 0.425471 27 15 0 3.150405 -1.092944 -0.367652 28 1 0 -7.038274 1.530958 0.464263 29 1 0 -1.663410 -1.876049 -0.536325 30 1 0 2.126148 1.631118 0.230629 31 1 0 1.130042 0.335623 0.957889 32 1 0 0.419813 1.855221 -1.600683 33 1 0 -0.023050 2.684456 1.179964 34 1 0 -1.959248 1.459261 1.415968 35 1 0 -2.433131 1.433140 -1.590443 36 1 0 -7.652779 -2.903575 0.786773 37 1 0 -6.099545 -3.663340 0.482843 38 1 0 0.295786 4.149206 -0.518090 39 1 0 -3.795997 2.598871 0.250639 40 1 0 5.912444 1.949047 0.660703 41 1 0 6.211656 -0.692768 2.517389 42 1 0 3.085869 -2.662161 -1.856640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3772605 0.0616092 0.0554433 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2974.4725432454 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.93713214 A.U. after 13 cycles Convg = 0.6000D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010555850 RMS 0.002083092 Step number 7 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.20D-01 RLast= 2.50D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00235 0.00297 0.00869 0.01028 0.01334 Eigenvalues --- 0.01364 0.01898 0.02095 0.02178 0.02226 Eigenvalues --- 0.02230 0.02292 0.02343 0.02368 0.02384 Eigenvalues --- 0.02442 0.02550 0.02900 0.02903 0.03037 Eigenvalues --- 0.03687 0.04256 0.04735 0.05007 0.05182 Eigenvalues --- 0.05289 0.05322 0.05372 0.05398 0.05436 Eigenvalues --- 0.05502 0.05508 0.05625 0.05744 0.05928 Eigenvalues --- 0.06104 0.06340 0.07716 0.08586 0.10740 Eigenvalues --- 0.11588 0.13672 0.13780 0.13934 0.14271 Eigenvalues --- 0.14314 0.14581 0.15483 0.15975 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16036 0.16490 0.16725 0.17575 0.18144 Eigenvalues --- 0.19335 0.20190 0.21222 0.21428 0.21622 Eigenvalues --- 0.22004 0.22063 0.23624 0.23692 0.24243 Eigenvalues --- 0.24911 0.24992 0.25000 0.25005 0.25646 Eigenvalues --- 0.25853 0.27359 0.27743 0.28265 0.33892 Eigenvalues --- 0.34028 0.34157 0.34221 0.34244 0.34294 Eigenvalues --- 0.37672 0.38493 0.38948 0.39801 0.41312 Eigenvalues --- 0.41505 0.43165 0.44053 0.44654 0.47621 Eigenvalues --- 0.49706 0.50294 0.50930 0.51158 0.51692 Eigenvalues --- 0.52453 0.53157 0.54936 0.55408 0.56696 Eigenvalues --- 0.61139 0.62466 0.64433 0.65426 0.71957 Eigenvalues --- 0.76818 0.77165 0.80727 0.92588 0.93634 Eigenvalues --- 0.96535 0.99332 0.99551 0.99834 1.02113 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.87996 0.12004 Cosine: 0.993 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.09094200 RMS(Int)= 0.00225989 Iteration 2 RMS(Cart)= 0.00424873 RMS(Int)= 0.00020136 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00020122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52600 0.00230 0.00018 0.00209 0.00232 2.52832 R2 2.53260 -0.00114 -0.00004 -0.00153 -0.00154 2.53106 R3 2.06171 -0.00228 0.00034 -0.00448 -0.00414 2.05757 R4 2.47734 0.00122 -0.00005 0.00142 0.00141 2.47875 R5 2.62254 -0.00087 0.00019 -0.00156 -0.00135 2.62118 R6 2.04520 -0.00203 0.00027 -0.00357 -0.00330 2.04191 R7 2.86306 -0.00029 -0.00018 -0.00000 -0.00018 2.86289 R8 2.73195 -0.00229 0.00007 -0.00545 -0.00538 2.72657 R9 2.07356 -0.00037 0.00004 -0.00047 -0.00043 2.07313 R10 2.06947 0.00031 0.00004 0.00073 0.00077 2.07024 R11 2.66889 -0.00122 -0.00004 -0.00122 -0.00129 2.66760 R12 2.63884 -0.00120 -0.00026 -0.00010 -0.00043 2.63841 R13 2.61589 0.00051 0.00047 -0.00173 -0.00125 2.61464 R14 2.55443 -0.00111 0.00028 -0.00193 -0.00165 2.55278 R15 2.54851 0.00038 0.00001 -0.00027 -0.00024 2.54827 R16 2.54120 -0.00091 -0.00010 -0.00158 -0.00170 2.53950 R17 2.61122 -0.00605 -0.00031 -0.00410 -0.00445 2.60677 R18 2.95289 -0.00062 0.00057 -0.00056 0.00002 2.95291 R19 2.70936 -0.00151 0.00010 0.00052 0.00088 2.71024 R20 2.07577 0.00014 0.00004 0.00029 0.00032 2.07609 R21 2.94149 -0.00067 -0.00009 -0.00560 -0.00594 2.93554 R22 2.66495 0.00114 -0.00007 0.00255 0.00247 2.66742 R23 2.07900 -0.00005 0.00005 -0.00019 -0.00014 2.07886 R24 2.93464 -0.00537 -0.00149 -0.00680 -0.00844 2.92620 R25 2.63315 0.00006 0.00030 0.00001 0.00031 2.63346 R26 2.08563 -0.00003 -0.00003 -0.00017 -0.00020 2.08543 R27 2.76349 -0.00602 -0.00110 -0.00434 -0.00544 2.75805 R28 2.65872 0.00184 -0.00011 0.00294 0.00301 2.66174 R29 2.08172 -0.00015 -0.00009 -0.00032 -0.00040 2.08131 R30 1.91182 -0.00302 0.00028 -0.00404 -0.00376 1.90807 R31 1.91102 -0.00295 0.00028 -0.00395 -0.00367 1.90734 R32 1.83203 -0.00007 -0.00005 0.00009 0.00003 1.83207 R33 1.86032 -0.00137 -0.00050 -0.00103 -0.00153 1.85879 R34 3.05689 -0.00608 0.00020 -0.00839 -0.00820 3.04870 R35 1.84518 -0.00432 0.00024 -0.00501 -0.00477 1.84042 R36 3.06923 -0.00554 0.00016 -0.00880 -0.00864 3.06060 R37 1.84761 -0.00474 0.00029 -0.00566 -0.00537 1.84225 R38 3.04387 -0.00614 0.00022 -0.00880 -0.00858 3.03529 R39 1.84636 -0.00451 0.00029 -0.00542 -0.00513 1.84124 R40 2.77484 -0.00147 0.00004 -0.00078 -0.00074 2.77410 R41 2.78577 -0.00151 0.00003 -0.00076 -0.00072 2.78505 R42 3.04932 -0.00623 0.00028 -0.00848 -0.00820 3.04111 R43 3.09943 -0.00520 0.00021 -0.00842 -0.00822 3.09121 R44 3.10220 -0.00456 0.00017 -0.00808 -0.00792 3.09428 A1 2.24331 -0.00045 0.00056 -0.00180 -0.00139 2.24192 A2 2.01734 0.00047 -0.00039 0.00217 0.00158 2.01892 A3 2.02246 -0.00000 -0.00018 0.00005 -0.00032 2.02213 A4 1.98888 -0.00303 -0.00053 -0.00317 -0.00429 1.98459 A5 2.19524 0.00113 0.00045 -0.00008 0.00001 2.19526 A6 2.09769 0.00199 -0.00003 0.00604 0.00565 2.10334 A7 1.89324 -0.00047 -0.00018 0.00022 0.00003 1.89327 A8 1.92531 -0.00068 0.00007 -0.00642 -0.00635 1.91896 A9 1.92414 0.00067 0.00011 0.00344 0.00354 1.92769 A10 1.90082 0.00013 0.00007 -0.00154 -0.00148 1.89934 A11 1.91164 0.00031 -0.00000 0.00426 0.00425 1.91589 A12 1.90844 0.00003 -0.00007 0.00005 -0.00001 1.90844 A13 2.02122 -0.00086 -0.00070 0.00081 0.00009 2.02131 A14 2.32116 0.00118 0.00064 -0.00095 -0.00015 2.32101 A15 1.94045 -0.00032 0.00005 0.00023 0.00013 1.94058 A16 2.13419 0.00008 0.00002 -0.00012 -0.00007 2.13412 A17 2.07931 -0.00111 -0.00013 -0.00184 -0.00204 2.07727 A18 2.06967 0.00103 0.00010 0.00199 0.00212 2.07179 A19 2.20628 0.00352 0.00154 0.00087 0.00244 2.20872 A20 1.83893 -0.00016 -0.00023 -0.00113 -0.00156 1.83737 A21 2.23731 -0.00336 -0.00144 0.00055 -0.00069 2.23661 A22 1.99316 -0.00077 0.00003 -0.00345 -0.00314 1.99003 A23 1.90040 0.00001 -0.00017 -0.00180 -0.00183 1.89857 A24 1.91147 0.00036 0.00013 0.00463 0.00465 1.91611 A25 1.87609 -0.00034 0.00041 -0.00187 -0.00196 1.87412 A26 1.87792 0.00061 -0.00044 0.00303 0.00261 1.88053 A27 1.90296 0.00016 0.00005 -0.00055 -0.00035 1.90261 A28 1.80523 0.00012 -0.00059 -0.00662 -0.00822 1.79701 A29 1.95171 0.00014 0.00030 0.00382 0.00435 1.95606 A30 1.93199 0.00053 0.00003 0.00456 0.00492 1.93691 A31 1.92100 -0.00084 -0.00006 -0.00192 -0.00168 1.91932 A32 1.91285 0.00011 0.00005 -0.00078 -0.00039 1.91246 A33 1.93674 -0.00007 0.00021 0.00040 0.00037 1.93712 A34 1.78039 -0.00016 0.00007 -0.01290 -0.01414 1.76624 A35 1.94730 0.00188 0.00165 0.00894 0.01108 1.95838 A36 1.87597 0.00077 0.00088 -0.00236 -0.00121 1.87476 A37 2.01598 -0.00215 -0.00268 0.00643 0.00432 2.02030 A38 1.87216 0.00046 -0.00016 0.00137 0.00137 1.87353 A39 1.95907 -0.00061 0.00032 -0.00286 -0.00276 1.95631 A40 2.02967 -0.00911 -0.00365 -0.00883 -0.01199 2.01769 A41 1.84351 0.00073 0.00078 -0.01317 -0.01311 1.83039 A42 1.89334 0.00229 -0.00095 0.00947 0.00856 1.90190 A43 1.85256 0.00589 0.00276 0.01658 0.01955 1.87211 A44 1.89245 0.00088 -0.00027 -0.00205 -0.00236 1.89009 A45 1.95309 -0.00067 0.00141 -0.00233 -0.00075 1.95234 A46 2.08105 -0.00002 -0.00004 0.00014 0.00010 2.08115 A47 2.10031 0.00010 -0.00002 0.00050 0.00048 2.10079 A48 2.10168 -0.00009 0.00006 -0.00062 -0.00056 2.10112 A49 2.06607 0.00108 0.00004 0.00218 0.00224 2.06831 A50 1.94967 -0.00216 -0.00142 0.00049 -0.00097 1.94870 A51 1.81402 0.00015 0.00008 0.00179 0.00164 1.81566 A52 1.84147 0.00342 0.00050 0.00489 0.00499 1.84646 A53 2.23701 0.00715 0.00262 0.00057 0.00312 2.24013 A54 2.20426 -0.01056 -0.00324 -0.00436 -0.00767 2.19658 A55 1.88507 -0.00008 0.00022 -0.00130 -0.00108 1.88399 A56 1.87976 -0.00218 0.00003 -0.00599 -0.00597 1.87379 A57 1.95843 0.00022 -0.00025 0.00707 0.00682 1.96525 A58 1.92955 -0.00008 -0.00047 0.00493 0.00446 1.93401 A59 1.93955 -0.00008 -0.00033 0.00400 0.00367 1.94322 A60 1.89142 -0.00134 -0.00104 -0.00848 -0.01017 1.88125 A61 2.08182 -0.00064 0.00013 0.00285 0.00298 2.08480 A62 2.26751 -0.00479 0.00091 -0.00918 -0.00826 2.25924 A63 1.84573 -0.00025 -0.00004 0.00044 0.00038 1.84612 A64 1.98591 -0.00016 0.00006 -0.00180 -0.00174 1.98417 A65 1.74383 0.00074 -0.00028 0.00481 0.00452 1.74835 A66 2.05479 -0.00078 0.00042 -0.00428 -0.00386 2.05093 A67 1.72683 0.00113 -0.00063 0.00635 0.00572 1.73255 A68 2.06277 -0.00035 0.00029 -0.00332 -0.00303 2.05973 A69 2.06666 -0.00112 0.00048 -0.00576 -0.00528 2.06138 A70 1.77459 0.00059 -0.00032 0.00367 0.00333 1.77792 A71 1.74606 0.00096 -0.00056 0.00553 0.00496 1.75102 A72 2.04381 -0.00059 0.00030 -0.00398 -0.00368 2.04013 A73 2.02990 0.00012 0.00026 -0.00080 -0.00054 2.02936 A74 1.74930 0.00047 -0.00042 0.00407 0.00364 1.75293 D1 0.02409 -0.00066 0.00119 -0.02529 -0.02409 0.00000 D2 -3.13149 0.00049 0.00040 0.01267 0.01310 -3.11839 D3 -0.00475 0.00055 0.00011 0.01657 0.01670 0.01195 D4 -3.13232 -0.00061 0.00090 -0.02149 -0.02056 3.13030 D5 -0.03226 0.00131 -0.00201 0.04892 0.04683 0.01457 D6 -3.11731 -0.00053 -0.00021 -0.00888 -0.00893 -3.12625 D7 0.04512 -0.00152 0.00228 -0.05950 -0.05725 -0.01213 D8 -3.12715 -0.00110 -0.00056 -0.02123 -0.02151 3.13452 D9 3.13364 0.00019 0.00061 -0.00546 -0.00491 3.12873 D10 -0.03862 0.00062 -0.00222 0.03282 0.03082 -0.00780 D11 -3.07191 0.00002 0.00053 0.05253 0.05290 -3.01901 D12 1.11455 0.00096 0.00011 0.05847 0.05876 1.17330 D13 -0.96481 0.00055 0.00008 0.05749 0.05754 -0.90727 D14 -0.99132 -0.00050 0.00055 0.04700 0.04740 -0.94392 D15 -3.08805 0.00044 0.00013 0.05294 0.05325 -3.03479 D16 1.11578 0.00002 0.00010 0.05196 0.05204 1.16782 D17 1.11816 -0.00046 0.00058 0.04513 0.04556 1.16372 D18 -0.97856 0.00047 0.00016 0.05107 0.05141 -0.92715 D19 -3.05792 0.00006 0.00013 0.05009 0.05019 -3.00772 D20 -2.94449 -0.00025 -0.00060 -0.00071 -0.00132 -2.94581 D21 1.24277 0.00076 -0.00062 0.00781 0.00719 1.24995 D22 -0.84360 0.00046 -0.00058 0.00613 0.00556 -0.83804 D23 3.13830 0.00010 -0.00033 0.00473 0.00440 -3.14048 D24 -0.00941 0.00022 -0.00084 0.01041 0.00956 0.00015 D25 -0.03493 0.00011 -0.00084 0.00884 0.00795 -0.02698 D26 3.10055 0.00023 -0.00135 0.01452 0.01310 3.11365 D27 0.03129 -0.00025 0.00244 -0.01988 -0.01744 0.01385 D28 3.13621 -0.00038 -0.00008 -0.01188 -0.01197 3.12424 D29 -3.08549 -0.00029 0.00282 -0.02308 -0.02022 -3.10570 D30 0.01943 -0.00042 0.00030 -0.01508 -0.01474 0.00469 D31 -3.10398 -0.00047 0.00154 -0.02367 -0.02216 -3.12613 D32 0.00707 -0.00046 0.00103 -0.01969 -0.01873 -0.01166 D33 -3.12990 -0.00011 0.00004 -0.00323 -0.00319 -3.13309 D34 -0.00655 -0.00005 -0.00003 -0.00165 -0.00169 -0.00824 D35 0.01778 -0.00023 0.00055 -0.00887 -0.00832 0.00946 D36 3.14112 -0.00016 0.00047 -0.00729 -0.00681 3.13431 D37 -0.01499 0.00023 -0.00071 0.00936 0.00862 -0.00636 D38 3.12072 0.00034 -0.00120 0.01482 0.01358 3.13430 D39 -0.02423 -0.00008 -0.00204 0.00736 0.00528 -0.01895 D40 -3.12082 -0.00003 0.00097 -0.00243 -0.00145 -3.12227 D41 -0.03645 0.00102 -0.00145 0.04172 0.04038 0.00393 D42 3.13506 0.00021 0.00102 0.00428 0.00556 3.14062 D43 3.06759 0.00108 -0.00387 0.04992 0.04606 3.11365 D44 -0.04408 0.00027 -0.00140 0.01248 0.01124 -0.03284 D45 -2.10910 0.00001 -0.00029 0.06527 0.06491 -2.04419 D46 2.10762 0.00086 -0.00002 0.06954 0.06960 2.17722 D47 -0.06160 0.00045 -0.00053 0.06285 0.06221 0.00061 D48 0.00117 -0.00071 -0.00019 0.05947 0.05922 0.06039 D49 -2.06529 0.00014 0.00008 0.06374 0.06391 -2.00138 D50 2.04868 -0.00027 -0.00044 0.05704 0.05652 2.10520 D51 2.04842 -0.00039 -0.00015 0.05942 0.05914 2.10756 D52 -0.01804 0.00046 0.00012 0.06369 0.06383 0.04579 D53 -2.18726 0.00005 -0.00039 0.05700 0.05644 -2.13082 D54 2.56419 -0.00048 0.00033 -0.02113 -0.02090 2.54329 D55 0.39653 0.00067 0.00014 -0.01464 -0.01473 0.38180 D56 -1.63433 0.00006 0.00041 -0.01692 -0.01656 -1.65089 D57 -0.34816 -0.00056 -0.00013 -0.07858 -0.07852 -0.42668 D58 -2.51035 0.00113 0.00218 -0.08295 -0.08062 -2.59097 D59 1.61803 0.00016 0.00004 -0.08347 -0.08345 1.53458 D60 1.73950 -0.00073 -0.00014 -0.07872 -0.07879 1.66071 D61 -0.42269 0.00095 0.00217 -0.08308 -0.08090 -0.50359 D62 -2.57750 -0.00001 0.00003 -0.08360 -0.08372 -2.66122 D63 -2.40905 -0.00129 0.00012 -0.07999 -0.07967 -2.48872 D64 1.71194 0.00040 0.00243 -0.08435 -0.08178 1.63017 D65 -0.44286 -0.00057 0.00029 -0.08487 -0.08461 -0.52747 D66 -1.28177 -0.00057 0.00009 -0.00970 -0.01007 -1.29184 D67 3.00523 -0.00029 0.00067 -0.00265 -0.00151 3.00372 D68 0.88478 0.00017 0.00051 -0.00064 -0.00014 0.88464 D69 2.65202 0.00392 0.00262 0.08160 0.08424 2.73626 D70 0.60299 0.00123 0.00075 0.07511 0.07569 0.67868 D71 -1.49360 0.00043 -0.00083 0.08017 0.07939 -1.41421 D72 -1.51588 0.00497 0.00327 0.08721 0.09046 -1.42542 D73 2.71828 0.00228 0.00139 0.08071 0.08191 2.80019 D74 0.62169 0.00148 -0.00019 0.08578 0.08562 0.70730 D75 0.68299 0.00297 0.00168 0.08922 0.09108 0.77406 D76 -1.36604 0.00028 -0.00019 0.08273 0.08253 -1.28352 D77 2.82055 -0.00052 -0.00177 0.08780 0.08623 2.90678 D78 2.78771 0.00126 -0.00468 0.10793 0.10278 2.89049 D79 0.76518 0.00155 -0.00413 0.11387 0.11019 0.87537 D80 -1.38857 0.00316 -0.00208 0.10923 0.10717 -1.28141 D81 -2.07985 -0.00169 -0.00276 0.01805 0.01557 -2.06428 D82 1.02507 -0.00086 -0.00595 0.06399 0.05825 1.08332 D83 -0.03582 -0.00190 -0.00205 0.00806 0.00575 -0.03007 D84 3.06910 -0.00107 -0.00524 0.05400 0.04844 3.11754 D85 2.06531 0.00105 0.00108 0.01344 0.01460 2.07990 D86 -1.11296 0.00188 -0.00211 0.05937 0.05728 -1.05568 D87 -0.63421 -0.00164 -0.00052 -0.03832 -0.03845 -0.67266 D88 -2.79913 0.00548 0.00185 -0.02974 -0.02763 -2.82676 D89 1.42271 0.00119 -0.00042 -0.03612 -0.03645 1.38627 D90 -0.79171 -0.00103 0.00053 -0.00597 -0.00545 -0.79716 D91 -3.07361 0.00034 -0.00005 0.00070 0.00065 -3.07296 D92 0.99395 0.00035 -0.00024 0.00248 0.00224 0.99618 D93 -1.60985 -0.00043 0.00056 -0.00464 -0.00407 -1.61393 D94 0.63185 -0.00149 0.00094 -0.01004 -0.00909 0.62276 D95 2.87511 -0.00153 0.00107 -0.01191 -0.01085 2.86427 D96 0.66697 -0.00124 0.00069 -0.00868 -0.00799 0.65898 D97 -1.59922 -0.00015 0.00022 -0.00239 -0.00217 -1.60139 D98 2.89062 -0.00102 0.00087 -0.00888 -0.00802 2.88260 D99 -3.04017 -0.00178 0.00118 -0.01209 -0.01091 -3.05107 D100 0.96262 -0.00037 0.00061 -0.00472 -0.00412 0.95851 D101 -1.24939 -0.00052 0.00042 -0.00443 -0.00400 -1.25339 D102 -3.12471 -0.00155 0.00120 -0.01528 -0.01409 -3.13881 D103 -1.24242 -0.00138 0.00095 -0.01228 -0.01131 -1.25373 D104 0.99550 -0.00170 0.00117 -0.01476 -0.01359 0.98190 D105 -1.45641 -0.00030 0.00025 -0.00510 -0.00484 -1.46125 D106 0.79149 -0.00092 0.00059 -0.00867 -0.00807 0.78342 D107 3.01279 -0.00124 0.00081 -0.01111 -0.01031 3.00248 Item Value Threshold Converged? Maximum Force 0.010556 0.002500 NO RMS Force 0.002083 0.001667 NO Maximum Displacement 0.475014 0.010000 NO RMS Displacement 0.092130 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362262 0.000000 3 C 7.774577 4.779651 0.000000 4 C 2.672445 2.124823 6.593228 0.000000 5 C 2.308796 3.522920 7.947006 1.411636 0.000000 6 C 2.219933 2.206448 5.828313 1.396186 2.378743 7 C 6.618749 4.143585 1.514974 5.739839 7.054384 8 C 6.100491 4.671838 2.581506 5.805600 6.960800 9 C 4.603293 3.675375 3.536380 4.419904 5.486103 10 C 4.378235 2.562473 3.545146 3.629173 4.867427 11 N 3.538348 4.292887 8.918259 2.419539 1.350872 12 N 1.337931 4.438459 8.451275 2.378650 1.348486 13 N 1.339382 3.522958 6.492379 2.447445 2.817691 14 N 4.033381 1.311700 6.047227 1.383606 2.563277 15 N 3.558608 1.387070 4.538525 2.206107 3.521978 16 O 6.455822 5.662688 3.609973 6.595120 7.654587 17 O 4.076524 4.560960 4.823771 4.723125 5.510445 18 O 12.865716 9.677902 5.116493 11.620713 12.986721 19 O 12.013329 8.617105 4.665621 10.516506 11.829962 20 O 10.557536 6.572783 3.872999 8.694556 10.094608 21 O 13.291407 9.509438 5.737051 11.583357 12.966067 22 O 9.679365 5.758291 3.212432 7.774139 9.115770 23 O 5.683521 2.750450 2.398134 4.453122 5.815688 24 O 8.521374 5.013967 1.442837 7.029526 8.433546 25 O 10.820383 7.323426 3.122252 9.340574 10.729844 26 P 12.303179 8.774800 4.622141 10.784860 12.157762 27 P 9.775013 5.962868 2.637202 8.042572 9.438144 28 H 1.088819 5.397103 8.471446 3.760850 3.272726 29 H 5.421486 1.080531 4.193983 3.180671 4.557602 30 H 8.518927 5.820255 1.097054 7.548170 8.869867 31 H 7.554923 4.468105 1.095522 6.241309 7.564680 32 H 7.113496 4.784753 2.151483 6.353374 7.653862 33 H 6.736830 5.290399 2.597704 6.429949 7.555917 34 H 4.741791 3.533168 3.568741 4.287827 5.339430 35 H 4.380257 3.239199 4.173303 4.025784 5.145033 36 H 3.841222 5.280601 9.860429 3.324583 2.043757 37 H 4.358371 4.111248 8.806829 2.634765 2.054780 38 H 7.424132 6.404205 3.584591 7.482767 8.581587 39 H 3.098002 4.234896 5.457804 3.999921 4.643227 40 H 12.362676 9.417390 4.728015 11.276699 12.616032 41 H 12.852598 9.418023 5.620896 11.304167 12.598441 42 H 10.374908 6.227725 4.314220 8.342291 9.718558 6 7 8 9 10 6 C 0.000000 7 C 4.778419 0.000000 8 C 4.643620 1.562613 0.000000 9 C 3.218930 2.437977 1.553422 0.000000 10 C 2.528142 2.296761 2.396915 1.548478 0.000000 11 N 3.642531 8.146121 8.163459 6.714830 6.041990 12 N 2.674852 7.414450 7.068417 5.546202 5.154187 13 N 1.343847 5.294105 4.801466 3.332837 3.067229 14 N 2.293481 5.430732 5.826244 4.651400 3.668021 15 N 1.379441 3.553109 3.727671 2.545840 1.459498 16 O 5.302291 2.468198 1.411540 2.429659 3.144383 17 O 3.393265 3.638681 2.447760 1.393566 2.493014 18 O 10.939326 6.393094 7.112180 8.427612 8.628597 19 O 10.052377 6.167865 6.870615 7.855885 8.088946 20 O 8.371260 4.855529 6.313812 7.079727 6.446077 21 O 11.181230 7.121518 8.198537 9.254928 9.115183 22 O 7.548495 4.524953 5.648369 6.179037 5.902313 23 O 3.643899 1.434195 2.416091 2.345521 1.408530 24 O 6.432044 2.400496 3.819712 4.657299 4.237669 25 O 8.772610 4.487611 5.548395 6.650577 6.570374 26 P 10.268412 6.043682 6.967578 8.089653 8.123924 27 P 7.633424 3.917320 5.209400 6.003280 5.647722 28 H 3.210011 7.255586 6.559477 5.114195 5.091212 29 H 3.231243 3.818906 4.662339 3.986257 2.849288 30 H 6.694156 2.152378 2.784072 4.046769 4.343111 31 H 5.606124 2.157539 2.889765 3.494753 3.635205 32 H 5.345733 1.098619 2.166849 3.170257 2.835408 33 H 5.343085 2.209686 1.100083 2.183680 3.289911 34 H 3.311444 2.881521 2.158043 1.103561 2.152798 35 H 2.832042 2.736886 2.790718 2.172485 1.101384 36 H 4.422480 9.050629 8.978008 7.490735 6.897911 37 H 4.005660 8.162793 8.347871 6.976975 6.196595 38 H 6.220715 2.736868 1.943089 3.266651 3.950659 39 H 2.681321 4.253852 3.276802 1.930688 2.591868 40 H 10.521721 5.953033 6.492276 7.845827 8.195029 41 H 10.896824 7.127138 7.805369 8.756088 9.004664 42 H 8.163218 5.173171 6.673737 7.249606 6.463029 11 12 13 14 15 11 N 0.000000 12 N 2.322311 0.000000 13 N 4.167627 2.410969 0.000000 14 N 3.079218 3.722360 3.589532 0.000000 15 N 4.625373 4.033560 2.449269 2.260007 0.000000 16 O 8.931371 7.574034 5.182084 6.784378 4.556584 17 O 6.821203 5.228367 2.932659 5.315706 3.253286 18 O 13.857617 13.546214 11.579379 10.892675 9.634779 19 O 12.550672 12.512438 10.831411 9.683291 8.800107 20 O 10.745100 10.938528 9.364898 7.671280 7.002979 21 O 13.634080 13.750789 12.067236 10.605220 9.828977 22 O 9.712848 9.980902 8.566713 6.752919 6.264281 23 O 6.844331 6.318226 4.410914 4.050296 2.309610 24 O 9.296477 9.084018 7.258136 6.271355 5.062103 25 O 11.541433 11.391810 9.557710 8.522686 7.425963 26 P 12.916977 12.846858 11.059809 9.922295 8.939566 27 P 10.159597 10.214266 8.566348 7.107984 6.273227 28 H 4.379899 2.058628 2.061951 5.120924 4.479181 29 H 5.210219 5.516020 4.505489 2.131999 2.147894 30 H 9.885029 9.284119 7.222983 7.081375 5.463042 31 H 8.463916 8.131507 6.344839 5.643619 4.370810 32 H 8.767502 7.964357 5.779037 6.073985 4.157149 33 H 8.717364 7.671761 5.498946 6.406007 4.462879 34 H 6.469340 5.517151 3.602058 4.412090 2.674003 35 H 6.366744 5.272779 3.084416 4.235040 2.086228 36 H 1.009705 2.510001 4.719702 4.085471 5.517795 37 H 1.009322 3.242115 4.781117 2.807268 4.739371 38 H 9.841964 8.534524 6.147448 7.580493 5.389678 39 H 5.968457 4.269136 2.010152 4.785269 2.913092 40 H 13.540129 13.099295 11.077493 10.642599 9.260557 41 H 13.267362 13.310953 11.696757 10.435645 9.661354 42 H 10.271612 10.646440 9.244768 7.230014 6.827825 16 17 18 19 20 16 O 0.000000 17 O 2.644069 0.000000 18 O 7.596415 9.528577 0.000000 19 O 7.775605 9.074989 2.578079 0.000000 20 O 7.095917 8.410222 4.656793 4.435088 0.000000 21 O 8.935978 10.536152 2.580787 2.640924 3.560169 22 O 6.806618 7.560340 4.848535 3.275575 2.642443 23 O 3.381842 3.602326 7.435007 6.902212 5.040685 24 O 4.680838 5.968987 4.833222 4.523166 2.496562 25 O 6.292523 7.907380 2.492152 2.480373 2.490769 26 P 7.699263 9.324135 1.613301 1.619597 3.527784 27 P 6.153885 7.356320 4.111467 3.394004 1.606207 28 H 6.737090 4.310532 13.511130 12.746916 11.426776 29 H 5.733792 5.090035 8.871341 7.795228 5.556185 30 H 3.574323 5.188357 4.387137 4.253092 4.240661 31 H 4.157420 4.831186 5.484133 4.497632 4.235184 32 H 2.442583 4.149083 6.383896 6.570867 4.832211 33 H 2.077260 2.982255 6.661201 6.286821 6.463815 34 H 3.308084 2.077610 8.383937 7.489652 7.092029 35 H 3.035766 2.642585 9.096223 8.823476 6.888396 36 H 9.687097 7.459660 14.822329 13.503059 11.753638 37 H 9.213806 7.270818 13.616421 12.225575 10.315678 38 H 0.969489 3.561409 6.948306 7.378580 6.932279 39 H 3.538963 0.983630 10.326490 9.747631 8.874387 40 H 6.938817 8.878529 0.973906 2.678396 5.039868 41 H 8.722203 9.969276 3.024002 0.974875 5.114653 42 H 7.525547 8.595235 5.577189 5.090797 0.974340 21 22 23 24 25 21 O 0.000000 22 O 4.010899 0.000000 23 O 7.759854 4.619466 0.000000 24 O 4.939904 2.628168 2.863898 0.000000 25 O 2.662064 2.643796 5.260821 2.495107 0.000000 26 P 1.467992 3.472682 6.835150 4.107392 1.635798 27 P 3.575666 1.473783 4.266946 1.609288 1.637424 28 H 14.089763 10.562862 6.459927 9.301188 11.564699 29 H 8.538851 4.810995 2.466183 4.199545 6.456807 30 H 5.463633 3.667399 3.349448 2.075277 2.839568 31 H 5.914046 2.834943 2.606033 2.085994 3.478971 32 H 7.195219 5.074462 2.071335 2.587201 4.598735 33 H 7.899235 5.477444 3.169859 4.009410 5.317786 34 H 9.093526 5.795463 2.676471 4.743122 6.585727 35 H 9.671828 6.704298 2.086216 4.744982 7.106773 36 H 14.630625 10.699613 7.776478 10.278658 12.524993 37 H 13.214024 9.282908 6.809494 9.061498 11.250885 38 H 8.483913 6.775501 3.919290 4.609182 5.896936 39 H 11.180341 7.989478 3.896880 6.507951 8.576533 40 H 3.416103 4.942559 7.093728 4.717276 2.647564 41 H 2.754808 3.941454 7.822586 5.448327 3.352164 42 H 4.244325 2.774458 5.086082 2.939928 3.365522 26 27 28 29 30 26 P 0.000000 27 P 2.959814 0.000000 28 H 13.045056 10.609481 0.000000 29 H 7.885778 5.016355 6.439487 0.000000 30 H 4.194371 2.970218 9.130980 5.279930 0.000000 31 H 4.801865 2.806800 8.294139 3.895689 1.788838 32 H 6.185583 4.180418 7.697753 4.443544 2.531543 33 H 6.576332 5.171340 7.168822 5.222791 2.512071 34 H 7.925188 5.877631 5.327571 3.818853 4.116415 35 H 8.704065 6.261339 4.975757 3.576205 4.875159 36 H 13.898073 11.157518 4.490182 6.214676 10.806307 37 H 12.584005 9.800156 5.277306 4.887423 9.816372 38 H 7.221324 6.002205 7.698330 6.352351 3.275558 39 H 10.019777 7.876410 3.350065 4.943522 5.951260 40 H 2.181482 4.240789 12.956773 8.688625 3.863901 41 H 2.166883 4.214513 13.595668 8.583142 5.218695 42 H 4.342524 2.160593 11.295905 5.172071 4.867121 31 32 33 34 35 31 H 0.000000 32 H 3.062137 0.000000 33 H 2.684792 2.922634 0.000000 34 H 3.187307 3.831540 2.317293 0.000000 35 H 4.484530 2.865401 3.837458 3.053874 0.000000 36 H 9.401654 9.662452 9.522361 7.255479 7.165850 37 H 8.316376 8.799826 8.881490 6.669319 6.601733 38 H 4.260508 2.533600 2.265652 4.020454 3.865990 39 H 5.381327 4.779278 3.849160 2.407836 2.707866 40 H 5.088062 5.991182 5.957953 7.804157 8.667423 41 H 5.391286 7.543929 7.183018 8.335612 9.765028 42 H 4.548235 5.212278 6.898167 7.221893 6.924647 36 37 38 39 40 36 H 0.000000 37 H 1.751913 0.000000 38 H 10.617289 10.086184 0.000000 39 H 6.556817 6.490612 4.484555 0.000000 40 H 14.483785 13.360859 6.261614 9.712576 0.000000 41 H 14.213678 12.907725 8.317699 10.630155 3.245995 42 H 11.280048 9.775102 7.472863 8.960699 5.961093 41 42 41 H 0.000000 42 H 5.713514 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.370125 0.762776 0.250530 2 6 0 -2.734199 -1.581845 -0.308154 3 6 0 1.400380 0.796105 0.001162 4 6 0 -4.814354 -1.403977 0.087052 5 6 0 -6.187287 -1.534648 0.388208 6 6 0 -4.357473 -0.100063 -0.113951 7 6 0 0.158731 1.364328 -0.655021 8 6 0 -0.525273 2.507966 0.161063 9 6 0 -1.918988 1.910196 0.497737 10 6 0 -2.085163 0.874567 -0.641405 11 7 0 -6.766488 -2.735069 0.608140 12 7 0 -6.949622 -0.424690 0.460689 13 7 0 -5.087864 1.025126 -0.033938 14 7 0 -3.782827 -2.318763 -0.029071 15 7 0 -3.006923 -0.223099 -0.366410 16 8 0 -0.677448 3.685955 -0.601584 17 8 0 -2.907463 2.889486 0.574755 18 8 0 6.484027 1.307738 0.271841 19 8 0 5.465942 -0.301470 2.009783 20 8 0 3.672570 -1.799273 -1.759885 21 8 0 6.766333 -1.231601 -0.092197 22 8 0 2.911884 -1.933056 0.767162 23 8 0 -0.804403 0.312871 -0.809063 24 8 0 2.023906 -0.123502 -0.919337 25 8 0 4.413886 0.008364 -0.214949 26 15 0 5.894965 -0.183269 0.452522 27 15 0 3.207036 -1.082733 -0.399831 28 1 0 -7.023093 1.629221 0.342357 29 1 0 -1.733296 -1.948577 -0.484927 30 1 0 2.107131 1.604040 0.227591 31 1 0 1.138457 0.272890 0.927343 32 1 0 0.412210 1.765460 -1.645881 33 1 0 0.023991 2.709849 1.092586 34 1 0 -1.817795 1.347573 1.441698 35 1 0 -2.427396 1.393927 -1.550355 36 1 0 -7.754378 -2.775957 0.812848 37 1 0 -6.220828 -3.582452 0.554022 38 1 0 0.194574 4.100767 -0.687703 39 1 0 -3.777304 2.430636 0.555712 40 1 0 5.924080 1.984840 0.691943 41 1 0 6.195184 -0.667741 2.543105 42 1 0 3.193165 -2.635503 -1.902121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3888334 0.0607546 0.0550812 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2975.3389728970 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.93838002 A.U. after 12 cycles Convg = 0.8515D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004551687 RMS 0.001088676 Step number 8 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.74D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00238 0.00288 0.01005 0.01058 0.01340 Eigenvalues --- 0.01638 0.01930 0.02096 0.02178 0.02226 Eigenvalues --- 0.02241 0.02305 0.02335 0.02359 0.02385 Eigenvalues --- 0.02443 0.02895 0.02903 0.03015 0.03589 Eigenvalues --- 0.04200 0.04276 0.04644 0.05149 0.05249 Eigenvalues --- 0.05285 0.05320 0.05388 0.05435 0.05454 Eigenvalues --- 0.05502 0.05508 0.05714 0.05767 0.05917 Eigenvalues --- 0.06072 0.06654 0.07763 0.09034 0.10624 Eigenvalues --- 0.11575 0.13725 0.13776 0.13970 0.14224 Eigenvalues --- 0.14275 0.14588 0.15306 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16027 Eigenvalues --- 0.16210 0.16448 0.16648 0.17367 0.17860 Eigenvalues --- 0.19184 0.20234 0.21253 0.21449 0.21639 Eigenvalues --- 0.22002 0.22065 0.23606 0.23707 0.24231 Eigenvalues --- 0.24810 0.24991 0.25002 0.25005 0.25779 Eigenvalues --- 0.26064 0.27363 0.27658 0.28263 0.33887 Eigenvalues --- 0.34029 0.34160 0.34221 0.34247 0.34294 Eigenvalues --- 0.37570 0.38428 0.38951 0.39776 0.41271 Eigenvalues --- 0.41513 0.43166 0.44054 0.44608 0.47466 Eigenvalues --- 0.48993 0.50243 0.50944 0.51155 0.51699 Eigenvalues --- 0.52270 0.53120 0.54801 0.55380 0.56707 Eigenvalues --- 0.61139 0.62465 0.62986 0.65208 0.69641 Eigenvalues --- 0.76817 0.77164 0.80381 0.92524 0.93631 Eigenvalues --- 0.96524 0.99322 0.99543 0.99834 1.01996 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.922 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.74481 0.25519 Cosine: 0.922 > 0.500 Length: 1.085 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.13891365 RMS(Int)= 0.00351578 Iteration 2 RMS(Cart)= 0.00729446 RMS(Int)= 0.00006922 Iteration 3 RMS(Cart)= 0.00001712 RMS(Int)= 0.00006881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006881 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52832 0.00065 -0.00059 0.00137 0.00076 2.52909 R2 2.53106 0.00020 0.00039 -0.00118 -0.00080 2.53026 R3 2.05757 -0.00084 0.00106 -0.00321 -0.00215 2.05542 R4 2.47875 0.00035 -0.00036 0.00077 0.00040 2.47915 R5 2.62118 -0.00047 0.00035 -0.00109 -0.00074 2.62045 R6 2.04191 -0.00069 0.00084 -0.00253 -0.00169 2.04022 R7 2.86289 0.00007 0.00005 -0.00057 -0.00052 2.86236 R8 2.72657 -0.00061 0.00137 -0.00079 0.00058 2.72715 R9 2.07313 -0.00005 0.00011 -0.00069 -0.00058 2.07255 R10 2.07024 -0.00013 -0.00020 0.00022 0.00002 2.07026 R11 2.66760 -0.00021 0.00033 -0.00121 -0.00087 2.66674 R12 2.63841 -0.00001 0.00011 0.00037 0.00050 2.63891 R13 2.61464 -0.00048 0.00032 -0.00155 -0.00125 2.61339 R14 2.55278 -0.00053 0.00042 -0.00160 -0.00117 2.55160 R15 2.54827 -0.00004 0.00006 -0.00044 -0.00039 2.54788 R16 2.53950 -0.00004 0.00043 -0.00129 -0.00085 2.53865 R17 2.60677 -0.00203 0.00114 -0.00414 -0.00298 2.60379 R18 2.95291 0.00048 -0.00000 -0.00366 -0.00384 2.94907 R19 2.71024 0.00085 -0.00022 0.00081 0.00043 2.71066 R20 2.07609 -0.00012 -0.00008 -0.00004 -0.00012 2.07596 R21 2.93554 -0.00211 0.00152 -0.00978 -0.00820 2.92735 R22 2.66742 0.00036 -0.00063 0.00221 0.00158 2.66901 R23 2.07886 -0.00007 0.00004 -0.00020 -0.00017 2.07869 R24 2.92620 -0.00455 0.00215 -0.01043 -0.00806 2.91814 R25 2.63346 0.00056 -0.00008 -0.00150 -0.00158 2.63188 R26 2.08543 0.00036 0.00005 0.00118 0.00123 2.08666 R27 2.75805 -0.00195 0.00139 -0.00284 -0.00145 2.75660 R28 2.66174 0.00098 -0.00077 0.00517 0.00445 2.66619 R29 2.08131 -0.00047 0.00010 -0.00085 -0.00075 2.08057 R30 1.90807 -0.00119 0.00096 -0.00274 -0.00179 1.90628 R31 1.90734 -0.00118 0.00094 -0.00266 -0.00172 1.90562 R32 1.83207 -0.00010 -0.00001 -0.00037 -0.00038 1.83169 R33 1.85879 -0.00085 0.00039 -0.00035 0.00004 1.85884 R34 3.04870 -0.00345 0.00209 -0.00318 -0.00109 3.04761 R35 1.84042 -0.00207 0.00122 -0.00326 -0.00204 1.83837 R36 3.06060 -0.00297 0.00220 -0.00239 -0.00019 3.06041 R37 1.84225 -0.00234 0.00137 -0.00396 -0.00259 1.83966 R38 3.03529 -0.00345 0.00219 -0.00347 -0.00128 3.03401 R39 1.84124 -0.00219 0.00131 -0.00376 -0.00246 1.83878 R40 2.77410 -0.00067 0.00019 -0.00076 -0.00057 2.77353 R41 2.78505 -0.00067 0.00018 -0.00068 -0.00050 2.78455 R42 3.04111 -0.00347 0.00209 -0.00432 -0.00223 3.03889 R43 3.09121 -0.00246 0.00210 -0.00197 0.00013 3.09134 R44 3.09428 -0.00199 0.00202 -0.00123 0.00079 3.09507 A1 2.24192 0.00024 0.00036 0.00103 0.00142 2.24334 A2 2.01892 -0.00012 -0.00040 0.00068 0.00032 2.01924 A3 2.02213 -0.00009 0.00008 -0.00173 -0.00161 2.02053 A4 1.98459 -0.00037 0.00110 -0.00238 -0.00111 1.98348 A5 2.19526 0.00017 -0.00000 -0.00043 -0.00036 2.19489 A6 2.10334 0.00020 -0.00144 0.00282 0.00145 2.10479 A7 1.89327 -0.00040 -0.00001 -0.00296 -0.00297 1.89030 A8 1.91896 0.00014 0.00162 -0.00416 -0.00255 1.91641 A9 1.92769 0.00010 -0.00090 0.00477 0.00387 1.93155 A10 1.89934 0.00013 0.00038 -0.00167 -0.00130 1.89804 A11 1.91589 0.00004 -0.00108 0.00240 0.00133 1.91721 A12 1.90844 -0.00001 0.00000 0.00150 0.00151 1.90994 A13 2.02131 -0.00012 -0.00002 0.00109 0.00107 2.02238 A14 2.32101 0.00007 0.00004 -0.00211 -0.00214 2.31888 A15 1.94058 0.00005 -0.00003 0.00122 0.00121 1.94179 A16 2.13412 -0.00004 0.00002 -0.00012 -0.00011 2.13401 A17 2.07727 -0.00020 0.00052 -0.00172 -0.00118 2.07610 A18 2.07179 0.00024 -0.00054 0.00184 0.00129 2.07308 A19 2.20872 0.00086 -0.00062 0.00088 0.00025 2.20897 A20 1.83737 0.00000 0.00040 -0.00210 -0.00162 1.83576 A21 2.23661 -0.00087 0.00018 0.00145 0.00155 2.23816 A22 1.99003 0.00007 0.00080 -0.00243 -0.00153 1.98850 A23 1.89857 0.00017 0.00047 -0.00393 -0.00334 1.89523 A24 1.91611 -0.00030 -0.00119 0.00289 0.00163 1.91774 A25 1.87412 -0.00041 0.00050 -0.00177 -0.00160 1.87252 A26 1.88053 0.00045 -0.00067 0.00562 0.00503 1.88556 A27 1.90261 0.00002 0.00009 -0.00037 -0.00020 1.90241 A28 1.79701 -0.00015 0.00210 -0.00293 -0.00120 1.79581 A29 1.95606 -0.00006 -0.00111 -0.00383 -0.00487 1.95119 A30 1.93691 0.00057 -0.00125 0.01469 0.01344 1.95034 A31 1.91932 -0.00099 0.00043 -0.01523 -0.01477 1.90455 A32 1.91246 0.00060 0.00010 0.00690 0.00705 1.91951 A33 1.93712 0.00001 -0.00010 0.00009 -0.00002 1.93710 A34 1.76624 0.00114 0.00361 -0.00550 -0.00181 1.76443 A35 1.95838 -0.00076 -0.00283 -0.00893 -0.01175 1.94664 A36 1.87476 0.00018 0.00031 0.00320 0.00347 1.87823 A37 2.02030 -0.00125 -0.00110 0.00485 0.00361 2.02391 A38 1.87353 -0.00106 -0.00035 -0.01077 -0.01108 1.86245 A39 1.95631 0.00171 0.00070 0.01498 0.01573 1.97204 A40 2.01769 -0.00334 0.00306 -0.01663 -0.01365 2.00404 A41 1.83039 0.00087 0.00335 -0.00416 -0.00086 1.82953 A42 1.90190 -0.00072 -0.00218 0.00489 0.00268 1.90458 A43 1.87211 0.00059 -0.00499 -0.00632 -0.01144 1.86068 A44 1.89009 0.00226 0.00060 0.01298 0.01366 1.90375 A45 1.95234 0.00031 0.00019 0.00904 0.00921 1.96155 A46 2.08115 0.00002 -0.00003 0.00010 0.00007 2.08123 A47 2.10079 -0.00001 -0.00012 0.00035 0.00023 2.10102 A48 2.10112 -0.00001 0.00014 -0.00040 -0.00026 2.10086 A49 2.06831 0.00009 -0.00057 0.00040 -0.00018 2.06813 A50 1.94870 -0.00088 0.00025 -0.00165 -0.00138 1.94731 A51 1.81566 -0.00029 -0.00042 -0.00026 -0.00062 1.81504 A52 1.84646 0.00063 -0.00127 0.00339 0.00218 1.84864 A53 2.24013 0.00077 -0.00080 -0.00496 -0.00586 2.23427 A54 2.19658 -0.00140 0.00196 0.00140 0.00325 2.19983 A55 1.88399 0.00035 0.00027 0.00144 0.00172 1.88570 A56 1.87379 0.00233 0.00152 0.00691 0.00843 1.88222 A57 1.96525 0.00010 -0.00174 0.00292 0.00118 1.96642 A58 1.93401 -0.00043 -0.00114 -0.00086 -0.00200 1.93201 A59 1.94322 -0.00037 -0.00094 -0.00103 -0.00196 1.94126 A60 1.88125 -0.00124 0.00260 0.00546 0.00766 1.88891 A61 2.08480 -0.00045 -0.00076 -0.00337 -0.00413 2.08067 A62 2.25924 -0.00363 0.00211 -0.02157 -0.01946 2.23979 A63 1.84612 -0.00018 -0.00010 -0.00119 -0.00129 1.84483 A64 1.98417 0.00004 0.00044 0.00099 0.00143 1.98561 A65 1.74835 0.00018 -0.00115 0.00128 0.00013 1.74848 A66 2.05093 -0.00024 0.00098 -0.00281 -0.00183 2.04910 A67 1.73255 0.00030 -0.00146 0.00325 0.00179 1.73434 A68 2.05973 -0.00003 0.00077 -0.00087 -0.00010 2.05964 A69 2.06138 -0.00037 0.00135 -0.00310 -0.00175 2.05963 A70 1.77792 0.00015 -0.00085 0.00162 0.00077 1.77869 A71 1.75102 0.00023 -0.00127 0.00252 0.00126 1.75228 A72 2.04013 -0.00006 0.00094 -0.00075 0.00019 2.04031 A73 2.02936 0.00012 0.00014 -0.00024 -0.00010 2.02926 A74 1.75293 0.00000 -0.00093 0.00098 0.00005 1.75298 D1 0.00000 0.00082 0.00615 -0.00192 0.00423 0.00423 D2 -3.11839 -0.00036 -0.00334 -0.00146 -0.00481 -3.12320 D3 0.01195 -0.00041 -0.00426 0.00091 -0.00336 0.00859 D4 3.13030 0.00078 0.00525 0.00048 0.00571 3.13602 D5 0.01457 -0.00160 -0.01195 0.00860 -0.00333 0.01124 D6 -3.12625 -0.00018 0.00228 -0.01253 -0.01030 -3.13655 D7 -0.01213 0.00189 0.01461 -0.01110 0.00351 -0.00862 D8 3.13452 0.00145 0.00549 0.02401 0.02937 -3.11929 D9 3.12873 0.00055 0.00125 0.00880 0.01009 3.13882 D10 -0.00780 0.00012 -0.00787 0.04391 0.03595 0.02815 D11 -3.01901 -0.00038 -0.01350 0.01730 0.00367 -3.01534 D12 1.17330 -0.00003 -0.01499 0.02391 0.00904 1.18235 D13 -0.90727 0.00002 -0.01468 0.02502 0.01033 -0.89694 D14 -0.94392 -0.00038 -0.01210 0.01108 -0.00114 -0.94506 D15 -3.03479 -0.00003 -0.01359 0.01769 0.00423 -3.03056 D16 1.16782 0.00002 -0.01328 0.01881 0.00552 1.17334 D17 1.16372 -0.00024 -0.01163 0.01332 0.00157 1.16529 D18 -0.92715 0.00011 -0.01312 0.01993 0.00694 -0.92021 D19 -3.00772 0.00016 -0.01281 0.02105 0.00824 -2.99949 D20 -2.94581 0.00038 0.00034 0.01746 0.01780 -2.92802 D21 1.24995 0.00037 -0.00183 0.02516 0.02332 1.27328 D22 -0.83804 0.00028 -0.00142 0.02290 0.02148 -0.81656 D23 -3.14048 -0.00013 -0.00112 0.00201 0.00089 -3.13959 D24 0.00015 -0.00036 -0.00244 0.00267 0.00024 0.00039 D25 -0.02698 -0.00001 -0.00203 0.01174 0.00973 -0.01725 D26 3.11365 -0.00025 -0.00334 0.01240 0.00908 3.12273 D27 0.01385 0.00084 0.00445 -0.00394 0.00050 0.01435 D28 3.12424 0.00049 0.00305 0.00400 0.00705 3.13130 D29 -3.10570 0.00075 0.00516 -0.01152 -0.00640 -3.11211 D30 0.00469 0.00040 0.00376 -0.00358 0.00016 0.00484 D31 -3.12613 0.00060 0.00565 -0.01231 -0.00665 -3.13278 D32 -0.01166 0.00071 0.00478 -0.00292 0.00189 -0.00978 D33 -3.13309 -0.00018 0.00082 -0.00381 -0.00299 -3.13609 D34 -0.00824 -0.00009 0.00043 -0.00036 0.00007 -0.00817 D35 0.00946 0.00006 0.00212 -0.00447 -0.00235 0.00711 D36 3.13431 0.00014 0.00174 -0.00102 0.00072 3.13503 D37 -0.00636 -0.00036 -0.00220 -0.00010 -0.00230 -0.00866 D38 3.13430 -0.00059 -0.00347 0.00053 -0.00292 3.13138 D39 -0.01895 -0.00047 -0.00135 0.00220 0.00087 -0.01808 D40 -3.12227 -0.00006 0.00037 -0.00747 -0.00712 -3.12939 D41 0.00393 -0.00128 -0.01030 0.00829 -0.00203 0.00190 D42 3.14062 -0.00085 -0.00142 -0.02571 -0.02726 3.11336 D43 3.11365 -0.00160 -0.01175 0.01638 0.00464 3.11829 D44 -0.03284 -0.00117 -0.00287 -0.01761 -0.02059 -0.05343 D45 -2.04419 -0.00061 -0.01656 0.08284 0.06626 -1.97793 D46 2.17722 0.00067 -0.01776 0.10435 0.08660 2.26382 D47 0.00061 0.00026 -0.01587 0.09595 0.08005 0.08066 D48 0.06039 -0.00064 -0.01511 0.07511 0.05998 0.12038 D49 -2.00138 0.00064 -0.01631 0.09662 0.08032 -1.92106 D50 2.10520 0.00024 -0.01442 0.08821 0.07377 2.17897 D51 2.10756 -0.00060 -0.01509 0.07665 0.06152 2.16908 D52 0.04579 0.00068 -0.01629 0.09817 0.08186 0.12764 D53 -2.13082 0.00028 -0.01440 0.08976 0.07531 -2.05551 D54 2.54329 -0.00037 0.00533 -0.06684 -0.06146 2.48183 D55 0.38180 -0.00030 0.00376 -0.06040 -0.05661 0.32519 D56 -1.65089 -0.00062 0.00423 -0.06588 -0.06158 -1.71247 D57 -0.42668 0.00021 0.02004 -0.06262 -0.04269 -0.46937 D58 -2.59097 0.00137 0.02057 -0.06038 -0.03991 -2.63088 D59 1.53458 -0.00042 0.02130 -0.07570 -0.05449 1.48009 D60 1.66071 -0.00041 0.02011 -0.07586 -0.05578 1.60493 D61 -0.50359 0.00076 0.02064 -0.07362 -0.05300 -0.55658 D62 -2.66122 -0.00104 0.02137 -0.08895 -0.06758 -2.72880 D63 -2.48872 -0.00064 0.02033 -0.08113 -0.06082 -2.54955 D64 1.63017 0.00053 0.02087 -0.07889 -0.05804 1.57213 D65 -0.52747 -0.00127 0.02159 -0.09422 -0.07262 -0.60009 D66 -1.29184 -0.00064 0.00257 -0.03301 -0.03049 -1.32234 D67 3.00372 0.00017 0.00038 -0.01800 -0.01753 2.98619 D68 0.88464 0.00007 0.00004 -0.01652 -0.01651 0.86814 D69 2.73626 -0.00038 -0.02150 0.00925 -0.01224 2.72402 D70 0.67868 0.00015 -0.01931 0.02914 0.00979 0.68847 D71 -1.41421 -0.00033 -0.02026 0.01837 -0.00190 -1.41610 D72 -1.42542 -0.00119 -0.02308 -0.00295 -0.02602 -1.45144 D73 2.80019 -0.00066 -0.02090 0.01694 -0.00399 2.79620 D74 0.70730 -0.00113 -0.02185 0.00617 -0.01568 0.69163 D75 0.77406 -0.00069 -0.02324 0.01172 -0.01154 0.76252 D76 -1.28352 -0.00017 -0.02106 0.03162 0.01049 -1.27303 D77 2.90678 -0.00064 -0.02201 0.02084 -0.00120 2.90558 D78 2.89049 -0.00180 -0.02623 0.02469 -0.00149 2.88900 D79 0.87537 -0.00188 -0.02812 0.03506 0.00695 0.88232 D80 -1.28141 -0.00087 -0.02735 0.03321 0.00580 -1.27560 D81 -2.06428 -0.00204 -0.00397 -0.09400 -0.09812 -2.16240 D82 1.08332 -0.00256 -0.01487 -0.05232 -0.06735 1.01598 D83 -0.03007 -0.00250 -0.00147 -0.11335 -0.11467 -0.14473 D84 3.11754 -0.00302 -0.01236 -0.07167 -0.08389 3.03364 D85 2.07990 -0.00053 -0.00373 -0.09891 -0.10262 1.97728 D86 -1.05568 -0.00105 -0.01462 -0.05723 -0.07185 -1.12753 D87 -0.67266 0.00020 0.00981 0.01927 0.02919 -0.64347 D88 -2.82676 0.00332 0.00705 0.04433 0.05139 -2.77537 D89 1.38627 0.00002 0.00930 0.02727 0.03665 1.42292 D90 -0.79716 -0.00036 0.00139 -0.00525 -0.00386 -0.80102 D91 -3.07296 0.00009 -0.00017 -0.00129 -0.00146 -3.07442 D92 0.99618 -0.00002 -0.00057 -0.00165 -0.00222 0.99396 D93 -1.61393 -0.00099 0.00104 -0.03181 -0.03077 -1.64470 D94 0.62276 -0.00129 0.00232 -0.03368 -0.03135 0.59140 D95 2.86427 -0.00124 0.00277 -0.03396 -0.03119 2.83307 D96 0.65898 -0.00094 0.00204 -0.02375 -0.02171 0.63727 D97 -1.60139 -0.00072 0.00055 -0.02193 -0.02138 -1.62276 D98 2.88260 -0.00082 0.00205 -0.02398 -0.02194 2.86067 D99 -3.05107 -0.00113 0.00278 -0.02903 -0.02624 -3.07732 D100 0.95851 -0.00073 0.00105 -0.02575 -0.02470 0.93380 D101 -1.25339 -0.00085 0.00102 -0.02575 -0.02473 -1.27812 D102 -3.13881 -0.00148 0.00360 -0.04323 -0.03963 3.10475 D103 -1.25373 -0.00156 0.00289 -0.04339 -0.04051 -1.29424 D104 0.98190 -0.00165 0.00347 -0.04496 -0.04149 0.94041 D105 -1.46125 -0.00070 0.00123 -0.02130 -0.02007 -1.48132 D106 0.78342 -0.00092 0.00206 -0.02345 -0.02139 0.76203 D107 3.00248 -0.00092 0.00263 -0.02381 -0.02118 2.98130 Item Value Threshold Converged? Maximum Force 0.004552 0.002500 NO RMS Force 0.001089 0.001667 YES Maximum Displacement 0.578322 0.010000 NO RMS Displacement 0.140851 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360349 0.000000 3 C 7.668228 4.736483 0.000000 4 C 2.670556 2.123942 6.507683 0.000000 5 C 2.308843 3.521373 7.847466 1.411176 0.000000 6 C 2.218166 2.206695 5.745164 1.396452 2.379377 7 C 6.601287 4.128033 1.514698 5.718934 7.032332 8 C 6.044746 4.676175 2.578280 5.782449 6.931078 9 C 4.533487 3.692341 3.493761 4.399187 5.456646 10 C 4.380327 2.557790 3.529899 3.627005 4.866840 11 N 3.538476 4.289840 8.816859 2.418519 1.350251 12 N 1.338334 4.436708 8.342986 2.377252 1.348281 13 N 1.338958 3.522973 6.398630 2.447435 2.819081 14 N 4.031159 1.311909 5.984026 1.382944 2.561056 15 N 3.555936 1.386681 4.484391 2.203710 3.519775 16 O 6.415951 5.611885 3.639144 6.546690 7.611146 17 O 4.027055 4.584701 4.785242 4.724692 5.506630 18 O 12.792912 9.640409 5.167637 11.540918 12.883649 19 O 11.729849 8.518236 4.633453 10.306484 11.571001 20 O 10.487641 6.468893 3.872171 8.585806 9.977057 21 O 13.090939 9.359933 5.724775 11.372787 12.720799 22 O 9.441699 5.646393 3.196846 7.572634 8.878227 23 O 5.675357 2.734041 2.395220 4.438319 5.801424 24 O 8.465868 4.960975 1.443146 6.962903 8.359725 25 O 10.706709 7.254237 3.133411 9.228736 10.597205 26 P 12.128887 8.677041 4.623561 10.622604 11.963185 27 P 9.641763 5.872531 2.633258 7.910110 9.286138 28 H 1.087680 5.394160 8.360435 3.757896 3.271875 29 H 5.418804 1.079638 4.183350 3.178899 4.554945 30 H 8.405737 5.780636 1.096747 7.462315 8.767443 31 H 7.363650 4.417277 1.095535 6.105028 7.401972 32 H 7.186722 4.771778 2.152377 6.378232 7.690253 33 H 6.641518 5.344925 2.609698 6.421435 7.527482 34 H 4.610591 3.557635 3.478002 4.240671 5.274719 35 H 4.445502 3.212141 4.194580 4.039437 5.170619 36 H 3.841833 5.276814 9.751377 3.322771 2.042466 37 H 4.357370 4.107618 8.713412 2.633588 2.053598 38 H 7.381016 6.370462 3.652316 7.443648 8.543492 39 H 3.049590 4.274932 5.424109 4.018648 4.654062 40 H 12.309131 9.416264 4.791996 11.231042 12.548117 41 H 12.514352 9.282529 5.576312 11.043704 12.280465 42 H 10.303832 6.117630 4.313917 8.228585 9.595555 6 7 8 9 10 6 C 0.000000 7 C 4.761944 0.000000 8 C 4.606583 1.560582 0.000000 9 C 3.173867 2.431839 1.549085 0.000000 10 C 2.528152 2.305244 2.388490 1.544215 0.000000 11 N 3.642375 8.120500 8.139924 6.695523 6.039317 12 N 2.674341 7.394129 7.024669 5.496318 5.155223 13 N 1.343396 5.280158 4.744780 3.255474 3.070682 14 N 2.294105 5.411201 5.824869 4.660677 3.664651 15 N 1.377866 3.542489 3.710600 2.530582 1.458731 16 O 5.251581 2.463119 1.412377 2.414111 3.089682 17 O 3.371318 3.637576 2.433754 1.392729 2.491441 18 O 10.890836 6.451970 7.193401 8.456361 8.675238 19 O 9.849894 6.134722 6.826509 7.744650 8.022813 20 O 8.300028 4.851051 6.309017 7.038956 6.433170 21 O 11.016096 7.119097 8.199367 9.182957 9.075451 22 O 7.364544 4.505940 5.624410 6.089881 5.843120 23 O 3.634245 1.434421 2.413175 2.343090 1.410885 24 O 6.382609 2.397946 3.815082 4.627537 4.237469 25 O 8.684061 4.498348 5.562320 6.617514 6.567896 26 P 10.135124 6.050118 6.978397 8.038051 8.104246 27 P 7.523937 3.910677 5.201487 5.948486 5.622899 28 H 3.206874 7.239020 6.495046 5.033642 5.093376 29 H 3.230670 3.806454 4.683366 4.021843 2.843236 30 H 6.609761 2.150056 2.778890 4.002773 4.329563 31 H 5.462440 2.160089 2.890552 3.431309 3.597541 32 H 5.391661 1.098553 2.168813 3.192817 2.873287 33 H 5.302970 2.217528 1.099995 2.184974 3.301905 34 H 3.224353 2.847987 2.157359 1.104214 2.141135 35 H 2.870993 2.770779 2.785470 2.170436 1.100989 36 H 4.421825 9.024202 8.949593 7.465236 6.895491 37 H 4.004944 8.135665 8.332667 6.969267 6.191854 38 H 6.177264 2.746928 1.944830 3.253531 3.912024 39 H 2.674065 4.262850 3.268925 1.935672 2.601917 40 H 10.497108 6.020225 6.585609 7.894430 8.257589 41 H 10.650362 7.082593 7.751331 8.622888 8.914664 42 H 8.090645 5.171569 6.668525 7.207928 6.449558 11 12 13 14 15 11 N 0.000000 12 N 2.322484 0.000000 13 N 4.168430 2.411775 0.000000 14 N 3.075525 3.719990 3.589627 0.000000 15 N 4.621964 4.031118 2.448366 2.259035 0.000000 16 O 8.887701 7.534160 5.137100 6.736518 4.503716 17 O 6.827605 5.203852 2.871912 5.339442 3.252453 18 O 13.729588 13.448623 11.534557 10.818430 9.618927 19 O 12.284114 12.221438 10.590265 9.533443 8.670463 20 O 10.600783 10.841018 9.313422 7.541706 6.942374 21 O 13.352950 13.513484 11.907108 10.401679 9.708945 22 O 9.464280 9.728816 8.363796 6.591638 6.139009 23 O 6.826502 6.306929 4.405700 4.033404 2.301100 24 O 9.211235 9.016203 7.214835 6.202843 5.026069 25 O 11.391361 11.260172 9.468080 8.421161 7.369375 26 P 12.699488 12.649142 10.920070 9.779586 8.852271 27 P 9.991836 10.063623 8.456366 6.985490 6.195199 28 H 4.379653 2.058263 2.059632 5.117699 4.475563 29 H 5.205805 5.513314 4.504782 2.131220 2.147673 30 H 9.780741 9.170103 7.123973 7.020664 5.410925 31 H 8.306703 7.944647 6.172725 5.558726 4.281011 32 H 8.790483 8.022361 5.852755 6.068742 4.182916 33 H 8.705733 7.605504 5.406690 6.447717 4.467608 34 H 6.423900 5.416777 3.464345 4.420704 2.639624 35 H 6.380020 5.319391 3.157782 4.219090 2.095212 36 H 1.008760 2.510373 4.720462 4.080898 5.513907 37 H 1.008411 3.241320 4.780983 2.803290 4.735295 38 H 9.805066 8.494558 6.101916 7.547280 5.350489 39 H 5.990041 4.253802 1.944517 4.826369 2.929012 40 H 13.454833 13.029561 11.048568 10.610082 9.269384 41 H 12.936346 12.959206 11.409639 10.239982 9.496960 42 H 10.119216 10.545619 9.193247 7.091383 6.765959 16 17 18 19 20 16 O 0.000000 17 O 2.624646 0.000000 18 O 7.771404 9.571954 0.000000 19 O 7.802865 8.952615 2.576287 0.000000 20 O 7.120907 8.382677 4.634395 4.464516 0.000000 21 O 9.024095 10.476049 2.581251 2.639123 3.550042 22 O 6.812620 7.466959 4.843708 3.287687 2.640245 23 O 3.336869 3.600968 7.474745 6.868695 5.023900 24 O 4.697736 5.948071 4.846969 4.508995 2.495900 25 O 6.368283 7.882058 2.491899 2.482239 2.491884 26 P 7.790828 9.279142 1.612727 1.619499 3.526291 27 P 6.181698 7.307285 4.107384 3.403229 1.605529 28 H 6.702413 4.245159 13.440413 12.440937 11.367211 29 H 5.683692 5.122577 8.852715 7.768824 5.446076 30 H 3.631665 5.146879 4.462620 4.219882 4.252179 31 H 4.182786 4.764253 5.528256 4.457892 4.222814 32 H 2.444282 4.187559 6.443539 6.544351 4.831668 33 H 2.077906 2.947108 6.729848 6.245550 6.471885 34 H 3.311281 2.088124 8.344610 7.312547 6.988160 35 H 2.968557 2.639473 9.200797 8.803983 6.929030 36 H 9.645328 7.461240 14.682655 13.208424 11.607640 37 H 9.167572 7.286391 13.483894 11.985692 10.155718 38 H 0.969288 3.530343 7.178783 7.466419 7.000069 39 H 3.510425 0.983654 10.364285 9.619409 8.851693 40 H 7.120142 8.937302 0.972824 2.678324 5.022896 41 H 8.747230 9.824109 3.034540 0.973505 5.127885 42 H 7.539306 8.565544 5.545977 5.112136 0.973041 21 22 23 24 25 21 O 0.000000 22 O 3.930949 0.000000 23 O 7.728830 4.591656 0.000000 24 O 4.925720 2.627076 2.862929 0.000000 25 O 2.661792 2.643857 5.262570 2.494582 0.000000 26 P 1.467689 3.443731 6.825273 4.101271 1.635865 27 P 3.539567 1.473518 4.252481 1.608109 1.637843 28 H 13.892131 10.315696 6.452809 9.248586 11.450439 29 H 8.419378 4.767049 2.449459 4.153875 6.412079 30 H 5.480323 3.660405 3.345732 2.074376 2.862703 31 H 5.867266 2.808083 2.602752 2.087217 3.483118 32 H 7.216781 5.059170 2.071338 2.580832 4.611061 33 H 7.897867 5.489765 3.201870 4.016357 5.331065 34 H 8.935031 5.644806 2.659464 4.661666 6.487415 35 H 9.702362 6.684523 2.094299 4.788098 7.157136 36 H 14.332658 10.432851 7.758718 10.190630 12.364787 37 H 12.927191 9.049795 6.789283 8.972509 11.100814 38 H 8.639784 6.837675 3.894682 4.659834 6.023217 39 H 11.110040 7.891002 3.907759 6.495824 8.551850 40 H 3.415867 4.966562 7.149436 4.736242 2.646789 41 H 2.742583 3.916409 7.768869 5.420979 3.347807 42 H 4.203908 2.763993 5.072162 2.947820 3.362078 26 27 28 29 30 26 P 0.000000 27 P 2.946513 0.000000 28 H 12.867008 10.476027 0.000000 29 H 7.824417 4.953613 6.435814 0.000000 30 H 4.214463 2.975428 9.010696 5.272050 0.000000 31 H 4.786070 2.794830 8.090519 3.914194 1.789553 32 H 6.202499 4.175651 7.783197 4.399978 2.532482 33 H 6.584246 5.181835 7.046789 5.314858 2.495804 34 H 7.799426 5.761045 5.180252 3.880235 4.023605 35 H 8.743480 6.283797 5.050185 3.528927 4.901352 36 H 13.663879 10.980763 4.490971 6.209434 10.692724 37 H 12.369738 9.633058 5.275820 4.882400 9.721441 38 H 7.373754 6.078260 7.655111 6.322959 3.377905 39 H 9.968886 7.829116 3.279191 4.989621 5.913638 40 H 2.180948 4.250086 12.900448 8.709415 3.945976 41 H 2.164455 4.202224 13.233261 8.526201 5.182586 42 H 4.325608 2.157716 11.235647 5.053429 4.877032 31 32 33 34 35 31 H 0.000000 32 H 3.064283 0.000000 33 H 2.728732 2.908191 0.000000 34 H 3.071787 3.820526 2.341793 0.000000 35 H 4.475888 2.944588 3.838827 3.046138 0.000000 36 H 9.229666 9.692434 9.497523 7.198635 7.185511 37 H 8.180810 8.806213 8.893288 6.646887 6.600477 38 H 4.331690 2.529088 2.262394 4.026674 3.814584 39 H 5.312680 4.831384 3.827394 2.423544 2.710479 40 H 5.159586 6.046940 6.039476 7.796423 8.777881 41 H 5.329776 7.512047 7.134684 8.131074 9.725263 42 H 4.532649 5.217219 6.912041 7.117868 6.962321 36 37 38 39 40 36 H 0.000000 37 H 1.750172 0.000000 38 H 10.580091 10.049841 0.000000 39 H 6.572082 6.522349 4.448993 0.000000 40 H 14.386603 13.276314 6.492208 9.767717 0.000000 41 H 13.849662 12.604951 8.410489 10.473175 3.262307 42 H 11.126372 9.604758 7.529057 8.935838 5.942328 41 42 41 H 0.000000 42 H 5.711912 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.271725 0.678175 0.558494 2 6 0 -2.686585 -1.538530 -0.557585 3 6 0 1.370502 0.852006 -0.048026 4 6 0 -4.721772 -1.434088 0.040942 5 6 0 -6.061825 -1.618212 0.443153 6 6 0 -4.293686 -0.109045 -0.064329 7 6 0 0.156649 1.449311 -0.729273 8 6 0 -0.548272 2.567804 0.099868 9 6 0 -1.915627 1.929180 0.449386 10 6 0 -2.092434 0.943576 -0.726167 11 7 0 -6.608888 -2.844072 0.588639 12 7 0 -6.823139 -0.533846 0.692978 13 7 0 -5.022115 0.990117 0.192469 14 7 0 -3.701327 -2.316370 -0.263697 15 7 0 -2.973439 -0.186035 -0.451026 16 8 0 -0.764681 3.732825 -0.668703 17 8 0 -2.909580 2.894508 0.590425 18 8 0 6.509088 1.202345 0.372295 19 8 0 5.316411 -0.305963 2.086875 20 8 0 3.657893 -1.731246 -1.805398 21 8 0 6.650724 -1.356862 0.066927 22 8 0 2.808328 -1.906681 0.688265 23 8 0 -0.805704 0.407629 -0.944538 24 8 0 2.022427 -0.035946 -0.980338 25 8 0 4.388453 0.021632 -0.191960 26 15 0 5.821910 -0.245855 0.549463 27 15 0 3.163274 -1.035282 -0.445726 28 1 0 -6.921128 1.519865 0.788455 29 1 0 -1.702490 -1.869929 -0.853137 30 1 0 2.071220 1.649132 0.228449 31 1 0 1.076311 0.297700 0.849968 32 1 0 0.445055 1.875901 -1.699666 33 1 0 0.004266 2.801121 1.021960 34 1 0 -1.776274 1.317672 1.358192 35 1 0 -2.472703 1.491477 -1.602168 36 1 0 -7.573273 -2.922682 0.873908 37 1 0 -6.063142 -3.671412 0.402731 38 1 0 0.082558 4.195087 -0.758252 39 1 0 -3.779529 2.435623 0.576706 40 1 0 5.973042 1.920513 0.750814 41 1 0 5.985529 -0.730004 2.652721 42 1 0 3.176919 -2.560562 -1.971855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3727753 0.0622264 0.0563600 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2984.8764016558 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94041292 A.U. after 12 cycles Convg = 0.7589D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003215449 RMS 0.000707355 Step number 9 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 4.11D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00147 0.00245 0.00815 0.00995 0.01341 Eigenvalues --- 0.01612 0.01931 0.02096 0.02176 0.02226 Eigenvalues --- 0.02241 0.02312 0.02323 0.02359 0.02386 Eigenvalues --- 0.02433 0.02897 0.02903 0.03050 0.03333 Eigenvalues --- 0.03972 0.04212 0.04498 0.05148 0.05270 Eigenvalues --- 0.05293 0.05318 0.05403 0.05435 0.05500 Eigenvalues --- 0.05508 0.05542 0.05751 0.05766 0.06023 Eigenvalues --- 0.06211 0.06990 0.07733 0.09213 0.10579 Eigenvalues --- 0.11574 0.13740 0.13794 0.13986 0.14157 Eigenvalues --- 0.14275 0.14575 0.15203 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16026 Eigenvalues --- 0.16306 0.16636 0.17109 0.17334 0.17744 Eigenvalues --- 0.19656 0.20207 0.21267 0.21456 0.21647 Eigenvalues --- 0.22017 0.22070 0.23636 0.23709 0.24235 Eigenvalues --- 0.24582 0.24984 0.25003 0.25021 0.25838 Eigenvalues --- 0.26231 0.27568 0.27997 0.29402 0.33869 Eigenvalues --- 0.34041 0.34166 0.34228 0.34242 0.34306 Eigenvalues --- 0.37687 0.38482 0.38993 0.39779 0.41215 Eigenvalues --- 0.41807 0.43181 0.44053 0.44612 0.47248 Eigenvalues --- 0.48567 0.50208 0.50944 0.51157 0.51715 Eigenvalues --- 0.52178 0.53104 0.54880 0.55389 0.56688 Eigenvalues --- 0.61139 0.61529 0.62475 0.65217 0.70720 Eigenvalues --- 0.76824 0.77165 0.80542 0.92464 0.93636 Eigenvalues --- 0.96513 0.99309 0.99548 0.99844 1.02001 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.847 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.43758 -1.43758 Cosine: 0.847 > 0.500 Length: 1.181 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.21012851 RMS(Int)= 0.00902285 Iteration 2 RMS(Cart)= 0.01802511 RMS(Int)= 0.00043331 Iteration 3 RMS(Cart)= 0.00013343 RMS(Int)= 0.00043055 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52909 -0.00022 0.00042 -0.00126 -0.00085 2.52824 R2 2.53026 0.00073 -0.00044 0.00056 0.00011 2.53037 R3 2.05542 -0.00007 -0.00119 0.00020 -0.00099 2.05443 R4 2.47915 0.00041 0.00022 0.00033 0.00052 2.47966 R5 2.62045 -0.00015 -0.00041 0.00001 -0.00035 2.62010 R6 2.04022 -0.00020 -0.00093 -0.00008 -0.00101 2.03921 R7 2.86236 0.00093 -0.00029 0.00255 0.00226 2.86463 R8 2.72715 -0.00008 0.00032 0.00332 0.00364 2.73079 R9 2.07255 0.00017 -0.00032 0.00007 -0.00025 2.07230 R10 2.07026 -0.00035 0.00001 -0.00094 -0.00092 2.06934 R11 2.66674 0.00028 -0.00048 0.00036 -0.00011 2.66662 R12 2.63891 0.00001 0.00028 0.00075 0.00102 2.63994 R13 2.61339 -0.00042 -0.00069 -0.00107 -0.00184 2.61155 R14 2.55160 -0.00008 -0.00065 -0.00036 -0.00101 2.55060 R15 2.54788 0.00031 -0.00021 0.00019 -0.00003 2.54785 R16 2.53865 0.00129 -0.00047 0.00199 0.00153 2.54018 R17 2.60379 -0.00007 -0.00165 0.00045 -0.00113 2.60267 R18 2.94907 0.00005 -0.00212 -0.00292 -0.00585 2.94322 R19 2.71066 0.00149 0.00024 0.00483 0.00482 2.71549 R20 2.07596 -0.00039 -0.00007 -0.00107 -0.00114 2.07482 R21 2.92735 0.00009 -0.00454 -0.00354 -0.00830 2.91904 R22 2.66901 0.00088 0.00088 0.00237 0.00325 2.67225 R23 2.07869 -0.00027 -0.00009 -0.00074 -0.00083 2.07786 R24 2.91814 -0.00069 -0.00446 0.00077 -0.00296 2.91518 R25 2.63188 -0.00112 -0.00088 -0.00544 -0.00631 2.62557 R26 2.08666 0.00027 0.00068 0.00132 0.00201 2.08867 R27 2.75660 0.00048 -0.00080 0.00485 0.00405 2.76065 R28 2.66619 0.00051 0.00246 0.00274 0.00578 2.67197 R29 2.08057 -0.00048 -0.00041 -0.00085 -0.00126 2.07930 R30 1.90628 -0.00032 -0.00099 0.00021 -0.00078 1.90550 R31 1.90562 -0.00034 -0.00095 0.00021 -0.00075 1.90487 R32 1.83169 0.00006 -0.00021 -0.00015 -0.00036 1.83133 R33 1.85884 0.00079 0.00002 0.00369 0.00372 1.86255 R34 3.04761 -0.00322 -0.00060 0.00156 0.00096 3.04857 R35 1.83837 -0.00103 -0.00113 0.00020 -0.00093 1.83744 R36 3.06041 -0.00277 -0.00010 0.00278 0.00267 3.06308 R37 1.83966 -0.00108 -0.00143 -0.00007 -0.00151 1.83815 R38 3.03401 -0.00294 -0.00071 0.00167 0.00096 3.03497 R39 1.83878 -0.00099 -0.00136 -0.00006 -0.00141 1.83737 R40 2.77353 -0.00010 -0.00032 0.00014 -0.00018 2.77335 R41 2.78455 -0.00013 -0.00028 0.00022 -0.00005 2.78449 R42 3.03889 -0.00275 -0.00123 0.00063 -0.00060 3.03828 R43 3.09134 -0.00203 0.00007 0.00321 0.00328 3.09461 R44 3.09507 -0.00163 0.00044 0.00387 0.00431 3.09938 A1 2.24334 -0.00037 0.00079 -0.00045 0.00031 2.24364 A2 2.01924 -0.00001 0.00018 0.00001 0.00015 2.01939 A3 2.02053 0.00040 -0.00089 0.00054 -0.00038 2.02015 A4 1.98348 0.00010 -0.00061 0.00155 0.00104 1.98452 A5 2.19489 0.00005 -0.00020 -0.00036 -0.00062 2.19427 A6 2.10479 -0.00015 0.00080 -0.00119 -0.00044 2.10435 A7 1.89030 0.00005 -0.00165 -0.00161 -0.00326 1.88704 A8 1.91641 0.00049 -0.00141 0.00334 0.00193 1.91834 A9 1.93155 -0.00023 0.00214 0.00042 0.00256 1.93411 A10 1.89804 -0.00008 -0.00072 -0.00026 -0.00099 1.89705 A11 1.91721 -0.00017 0.00073 -0.00308 -0.00234 1.91487 A12 1.90994 -0.00005 0.00083 0.00115 0.00198 1.91192 A13 2.02238 0.00005 0.00059 0.00183 0.00243 2.02481 A14 2.31888 0.00029 -0.00118 -0.00137 -0.00261 2.31627 A15 1.94179 -0.00033 0.00067 -0.00034 0.00030 1.94209 A16 2.13401 -0.00012 -0.00006 -0.00025 -0.00032 2.13369 A17 2.07610 0.00031 -0.00065 0.00088 0.00025 2.07634 A18 2.07308 -0.00019 0.00071 -0.00063 0.00007 2.07315 A19 2.20897 -0.00050 0.00014 -0.00454 -0.00446 2.20451 A20 1.83576 0.00053 -0.00090 0.00112 0.00031 1.83607 A21 2.23816 -0.00004 0.00086 0.00364 0.00437 2.24254 A22 1.98850 0.00040 -0.00085 0.00309 0.00315 1.99165 A23 1.89523 0.00067 -0.00185 0.00321 0.00208 1.89731 A24 1.91774 -0.00073 0.00090 -0.00480 -0.00441 1.91333 A25 1.87252 -0.00071 -0.00089 -0.00204 -0.00505 1.86747 A26 1.88556 0.00042 0.00279 0.00302 0.00613 1.89169 A27 1.90241 -0.00007 -0.00011 -0.00267 -0.00215 1.90026 A28 1.79581 0.00036 -0.00066 -0.00538 -0.00896 1.78684 A29 1.95119 -0.00056 -0.00269 -0.00461 -0.00660 1.94459 A30 1.95034 0.00002 0.00744 0.00434 0.01248 1.96282 A31 1.90455 -0.00002 -0.00818 -0.00307 -0.01066 1.89389 A32 1.91951 0.00013 0.00390 0.00644 0.01133 1.93084 A33 1.93710 0.00009 -0.00001 0.00184 0.00133 1.93843 A34 1.76443 0.00050 -0.00100 -0.00759 -0.01024 1.75419 A35 1.94664 0.00058 -0.00650 0.00332 -0.00238 1.94426 A36 1.87823 -0.00003 0.00192 -0.00233 -0.00027 1.87796 A37 2.02391 -0.00093 0.00200 0.00926 0.01173 2.03564 A38 1.86245 -0.00005 -0.00613 -0.00347 -0.00932 1.85313 A39 1.97204 0.00001 0.00871 -0.00063 0.00778 1.97982 A40 2.00404 -0.00113 -0.00756 0.00298 -0.00413 1.99990 A41 1.82953 -0.00012 -0.00048 -0.00459 -0.00576 1.82377 A42 1.90458 0.00003 0.00148 0.00471 0.00600 1.91058 A43 1.86068 0.00126 -0.00633 0.00006 -0.00606 1.85462 A44 1.90375 0.00024 0.00756 0.00228 0.00979 1.91355 A45 1.96155 -0.00030 0.00510 -0.00618 -0.00101 1.96054 A46 2.08123 0.00008 0.00004 0.00042 0.00045 2.08168 A47 2.10102 -0.00010 0.00013 -0.00043 -0.00030 2.10072 A48 2.10086 0.00002 -0.00014 0.00004 -0.00011 2.10075 A49 2.06813 0.00014 -0.00010 -0.00083 -0.00094 2.06719 A50 1.94731 0.00038 -0.00077 0.00322 0.00249 1.94980 A51 1.81504 0.00013 -0.00034 -0.00041 -0.00076 1.81428 A52 1.84864 -0.00042 0.00120 -0.00188 -0.00084 1.84779 A53 2.23427 0.00081 -0.00324 -0.00547 -0.00915 2.22512 A54 2.19983 -0.00039 0.00180 0.00647 0.00777 2.20760 A55 1.88570 0.00020 0.00095 0.00161 0.00256 1.88826 A56 1.88222 -0.00129 0.00467 -0.00866 -0.00399 1.87824 A57 1.96642 0.00015 0.00065 -0.00050 0.00015 1.96657 A58 1.93201 -0.00033 -0.00110 -0.00343 -0.00453 1.92748 A59 1.94126 -0.00024 -0.00109 -0.00307 -0.00416 1.93710 A60 1.88891 0.00044 0.00424 0.00930 0.01086 1.89977 A61 2.08067 0.00027 -0.00228 -0.00352 -0.00581 2.07487 A62 2.23979 -0.00261 -0.01077 -0.01812 -0.02889 2.21090 A63 1.84483 -0.00001 -0.00071 -0.00067 -0.00138 1.84345 A64 1.98561 -0.00003 0.00079 0.00224 0.00303 1.98864 A65 1.74848 0.00016 0.00007 -0.00170 -0.00163 1.74685 A66 2.04910 -0.00013 -0.00101 -0.00032 -0.00134 2.04777 A67 1.73434 0.00003 0.00099 -0.00085 0.00014 1.73448 A68 2.05964 0.00002 -0.00005 0.00071 0.00065 2.06029 A69 2.05963 -0.00015 -0.00097 0.00064 -0.00033 2.05929 A70 1.77869 0.00003 0.00043 -0.00028 0.00014 1.77883 A71 1.75228 0.00007 0.00070 -0.00078 -0.00009 1.75219 A72 2.04031 0.00005 0.00010 0.00208 0.00219 2.04250 A73 2.02926 -0.00001 -0.00006 -0.00110 -0.00116 2.02810 A74 1.75298 0.00005 0.00003 -0.00102 -0.00099 1.75199 D1 0.00423 0.00042 0.00234 0.00229 0.00463 0.00886 D2 -3.12320 -0.00024 -0.00266 -0.00695 -0.00963 -3.13284 D3 0.00859 -0.00027 -0.00186 -0.00617 -0.00806 0.00053 D4 3.13602 0.00039 0.00316 0.00307 0.00621 -3.14096 D5 0.01124 -0.00087 -0.00184 -0.00297 -0.00484 0.00640 D6 -3.13655 -0.00001 -0.00570 -0.00323 -0.00905 3.13758 D7 -0.00862 0.00098 0.00194 0.00043 0.00238 -0.00624 D8 -3.11929 0.00095 0.01626 0.03051 0.04646 -3.07283 D9 3.13882 0.00016 0.00558 0.00067 0.00635 -3.13802 D10 0.02815 0.00014 0.01990 0.03075 0.05043 0.07858 D11 -3.01534 -0.00048 0.00203 -0.04158 -0.04030 -3.05564 D12 1.18235 -0.00030 0.00501 -0.04321 -0.03738 1.14496 D13 -0.89694 -0.00019 0.00572 -0.03908 -0.03344 -0.93037 D14 -0.94506 -0.00027 -0.00063 -0.04094 -0.04232 -0.98738 D15 -3.03056 -0.00009 0.00234 -0.04257 -0.03940 -3.06996 D16 1.17334 0.00002 0.00306 -0.03844 -0.03545 1.13789 D17 1.16529 -0.00016 0.00087 -0.03703 -0.03691 1.12838 D18 -0.92021 0.00002 0.00384 -0.03866 -0.03399 -0.95419 D19 -2.99949 0.00013 0.00456 -0.03453 -0.03004 -3.02953 D20 -2.92802 0.00056 0.00985 0.02260 0.03245 -2.89556 D21 1.27328 -0.00001 0.01291 0.01967 0.03257 1.30585 D22 -0.81656 0.00020 0.01189 0.02026 0.03216 -0.78440 D23 -3.13959 -0.00008 0.00049 0.00061 0.00110 -3.13849 D24 0.00039 -0.00018 0.00013 0.00175 0.00188 0.00227 D25 -0.01725 0.00002 0.00538 0.00918 0.01458 -0.00267 D26 3.12273 -0.00007 0.00503 0.01031 0.01535 3.13808 D27 0.01435 0.00034 0.00028 -0.00668 -0.00641 0.00794 D28 3.13130 0.00020 0.00391 0.00242 0.00633 3.13763 D29 -3.11211 0.00025 -0.00354 -0.01340 -0.01699 -3.12910 D30 0.00484 0.00012 0.00009 -0.00430 -0.00425 0.00059 D31 -3.13278 0.00035 -0.00368 -0.00380 -0.00744 -3.14022 D32 -0.00978 0.00045 0.00104 0.00449 0.00557 -0.00420 D33 -3.13609 -0.00007 -0.00166 0.00032 -0.00134 -3.13742 D34 -0.00817 -0.00001 0.00004 0.00297 0.00301 -0.00517 D35 0.00711 0.00002 -0.00130 -0.00081 -0.00211 0.00500 D36 3.13503 0.00008 0.00040 0.00184 0.00223 3.13726 D37 -0.00866 -0.00016 -0.00127 0.00020 -0.00106 -0.00973 D38 3.13138 -0.00025 -0.00162 0.00129 -0.00032 3.13106 D39 -0.01808 -0.00013 0.00048 0.00841 0.00891 -0.00917 D40 -3.12939 0.00003 -0.00394 -0.00270 -0.00670 -3.13609 D41 0.00190 -0.00061 -0.00112 0.00231 0.00121 0.00310 D42 3.11336 -0.00056 -0.01509 -0.02726 -0.04268 3.07068 D43 3.11829 -0.00075 0.00257 0.01147 0.01415 3.13245 D44 -0.05343 -0.00070 -0.01140 -0.01811 -0.02973 -0.08316 D45 -1.97793 -0.00033 0.03668 0.08580 0.12232 -1.85562 D46 2.26382 -0.00025 0.04794 0.09456 0.14264 2.40645 D47 0.08066 0.00005 0.04431 0.09233 0.13637 0.21703 D48 0.12038 0.00027 0.03321 0.09033 0.12337 0.24374 D49 -1.92106 0.00035 0.04446 0.09908 0.14369 -1.77737 D50 2.17897 0.00064 0.04084 0.09685 0.13742 2.31639 D51 2.16908 0.00003 0.03405 0.08769 0.12134 2.29042 D52 0.12764 0.00011 0.04531 0.09644 0.14166 0.26931 D53 -2.05551 0.00040 0.04169 0.09421 0.13540 -1.92012 D54 2.48183 -0.00021 -0.03402 -0.07180 -0.10585 2.37598 D55 0.32519 -0.00066 -0.03134 -0.07621 -0.10783 0.21735 D56 -1.71247 -0.00073 -0.03409 -0.07727 -0.11121 -1.82368 D57 -0.46937 -0.00008 -0.02363 -0.06981 -0.09344 -0.56281 D58 -2.63088 0.00044 -0.02209 -0.07784 -0.09997 -2.73085 D59 1.48009 0.00006 -0.03016 -0.07761 -0.10802 1.37208 D60 1.60493 -0.00055 -0.03088 -0.07931 -0.11022 1.49471 D61 -0.55658 -0.00003 -0.02934 -0.08734 -0.11675 -0.67333 D62 -2.72880 -0.00040 -0.03741 -0.08711 -0.12480 -2.85360 D63 -2.54955 -0.00036 -0.03367 -0.07492 -0.10832 -2.65787 D64 1.57213 0.00016 -0.03213 -0.08295 -0.11485 1.45728 D65 -0.60009 -0.00022 -0.04020 -0.08272 -0.12290 -0.72299 D66 -1.32234 0.00015 -0.01688 -0.01977 -0.03779 -1.36013 D67 2.98619 0.00003 -0.00971 -0.00895 -0.01743 2.96876 D68 0.86814 -0.00018 -0.00914 -0.01613 -0.02535 0.84278 D69 2.72402 0.00036 -0.00677 0.02519 0.01832 2.74234 D70 0.68847 -0.00051 0.00542 0.02652 0.03154 0.72001 D71 -1.41610 -0.00010 -0.00105 0.03394 0.03290 -1.38321 D72 -1.45144 0.00093 -0.01440 0.02887 0.01440 -1.43704 D73 2.79620 0.00006 -0.00221 0.03020 0.02761 2.82381 D74 0.69163 0.00047 -0.00868 0.03762 0.02897 0.72060 D75 0.76252 0.00021 -0.00639 0.03199 0.02571 0.78823 D76 -1.27303 -0.00066 0.00581 0.03332 0.03893 -1.23410 D77 2.90558 -0.00025 -0.00067 0.04074 0.04029 2.94588 D78 2.88900 -0.00035 -0.00083 0.02710 0.02568 2.91468 D79 0.88232 -0.00079 0.00385 0.02840 0.03293 0.91525 D80 -1.27560 0.00005 0.00321 0.02606 0.02919 -1.24641 D81 -2.16240 -0.00127 -0.05432 -0.09479 -0.14905 -2.31145 D82 1.01598 -0.00130 -0.03728 -0.05881 -0.09607 0.91991 D83 -0.14473 -0.00121 -0.06348 -0.09875 -0.16229 -0.30703 D84 3.03364 -0.00125 -0.04644 -0.06278 -0.10931 2.92433 D85 1.97728 -0.00070 -0.05681 -0.10484 -0.16160 1.81568 D86 -1.12753 -0.00073 -0.03978 -0.06887 -0.10862 -1.23615 D87 -0.64347 0.00071 0.01616 0.03131 0.04831 -0.59516 D88 -2.77537 0.00145 0.02845 0.03021 0.05899 -2.71639 D89 1.42292 0.00052 0.02029 0.03093 0.05147 1.47439 D90 -0.80102 -0.00019 -0.00214 -0.00202 -0.00415 -0.80517 D91 -3.07442 0.00001 -0.00081 -0.00271 -0.00351 -3.07793 D92 0.99396 -0.00011 -0.00123 -0.00365 -0.00488 0.98909 D93 -1.64470 -0.00103 -0.01703 -0.03676 -0.05380 -1.69849 D94 0.59140 -0.00118 -0.01736 -0.03455 -0.05190 0.53950 D95 2.83307 -0.00121 -0.01727 -0.03451 -0.05178 2.78129 D96 0.63727 -0.00082 -0.01202 -0.02338 -0.03540 0.60187 D97 -1.62276 -0.00081 -0.01183 -0.02638 -0.03821 -1.66097 D98 2.86067 -0.00088 -0.01214 -0.02504 -0.03719 2.82348 D99 -3.07732 -0.00092 -0.01453 -0.02687 -0.04140 -3.11872 D100 0.93380 -0.00078 -0.01368 -0.02895 -0.04263 0.89118 D101 -1.27812 -0.00083 -0.01369 -0.02803 -0.04172 -1.31983 D102 3.10475 -0.00147 -0.02194 -0.04345 -0.06539 3.03936 D103 -1.29424 -0.00144 -0.02242 -0.04474 -0.06717 -1.36141 D104 0.94041 -0.00156 -0.02297 -0.04540 -0.06837 0.87204 D105 -1.48132 -0.00078 -0.01111 -0.02334 -0.03445 -1.51577 D106 0.76203 -0.00093 -0.01184 -0.02383 -0.03567 0.72635 D107 2.98130 -0.00083 -0.01173 -0.02262 -0.03435 2.94695 Item Value Threshold Converged? Maximum Force 0.003215 0.002500 NO RMS Force 0.000707 0.001667 YES Maximum Displacement 0.902476 0.010000 NO RMS Displacement 0.217780 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360429 0.000000 3 C 7.498706 4.729316 0.000000 4 C 2.669492 2.122743 6.409264 0.000000 5 C 2.307799 3.519843 7.721399 1.411115 0.000000 6 C 2.220756 2.205371 5.625869 1.396994 2.381592 7 C 6.575541 4.138131 1.515896 5.706544 7.014483 8 C 5.986973 4.707551 2.579306 5.776425 6.915981 9 C 4.468508 3.734032 3.413749 4.398045 5.444714 10 C 4.394866 2.553830 3.505256 3.630358 4.873095 11 N 3.537145 4.286540 8.701790 2.417792 1.349717 12 N 1.337885 4.436465 8.185875 2.377358 1.348264 13 N 1.339013 3.523575 6.244463 2.445888 2.817922 14 N 4.029811 1.312182 5.946678 1.381971 2.558654 15 N 3.558708 1.386495 4.419542 2.203936 3.520745 16 O 6.373947 5.523904 3.688170 6.472232 7.547280 17 O 3.969689 4.608389 4.714411 4.720472 5.494733 18 O 12.653661 9.615472 5.250896 11.425468 12.724397 19 O 11.288163 8.461955 4.587369 10.049257 11.231923 20 O 10.251885 6.269019 3.873280 8.325476 9.685576 21 O 12.668184 9.143010 5.702241 11.001914 12.275327 22 O 9.004219 5.532199 3.176278 7.262659 8.497628 23 O 5.670495 2.738513 2.400043 4.434519 5.796455 24 O 8.319521 4.886753 1.445074 6.832013 8.208625 25 O 10.482519 7.176977 3.155419 9.049876 10.375729 26 P 11.805471 8.568032 4.628535 10.373560 11.651742 27 P 9.357543 5.749516 2.630129 7.674777 9.007522 28 H 1.087158 5.393854 8.173312 3.756384 3.270717 29 H 5.418671 1.079103 4.249538 3.177070 4.552522 30 H 8.249816 5.786473 1.096614 7.381379 8.657630 31 H 7.074558 4.436089 1.095046 5.960354 7.209136 32 H 7.284730 4.775055 2.149765 6.420674 7.744702 33 H 6.547391 5.467811 2.635306 6.462780 7.543226 34 H 4.499257 3.636441 3.298602 4.245772 5.260122 35 H 4.548536 3.160714 4.212277 4.054641 5.205383 36 H 3.841044 5.273411 9.620864 3.321944 2.041912 37 H 4.355403 4.102916 8.623387 2.632232 2.052617 38 H 7.332454 6.309770 3.761563 7.384336 8.489040 39 H 2.992117 4.292878 5.340535 4.010792 4.637829 40 H 12.240083 9.461997 4.897064 11.197276 12.478132 41 H 11.969413 9.167140 5.504462 10.700685 11.840396 42 H 10.041692 5.894183 4.317228 7.937646 9.269518 6 7 8 9 10 6 C 0.000000 7 C 4.743710 0.000000 8 C 4.573527 1.557486 0.000000 9 C 3.138120 2.417297 1.544692 0.000000 10 C 2.534524 2.318831 2.373808 1.542649 0.000000 11 N 3.643515 8.103628 8.137225 6.697834 6.042401 12 N 2.677824 7.371076 6.987480 5.458180 5.166547 13 N 1.344204 5.257436 4.682816 3.179227 3.086318 14 N 2.293986 5.413710 5.852119 4.696776 3.663812 15 N 1.377271 3.538713 3.701979 2.527684 1.460871 16 O 5.178683 2.456395 1.414095 2.402664 2.994175 17 O 3.342702 3.645104 2.425388 1.389389 2.496363 18 O 10.805714 6.550184 7.360582 8.509134 8.743328 19 O 9.561089 6.088338 6.775956 7.565356 7.925806 20 O 8.089712 4.847042 6.308815 6.931215 6.367486 21 O 10.690239 7.112817 8.209873 9.031603 8.978587 22 O 7.044373 4.480530 5.578797 5.900787 5.729343 23 O 3.628204 1.436974 2.408157 2.338983 1.413944 24 O 6.261356 2.397645 3.816533 4.553105 4.211927 25 O 8.520205 4.521982 5.610656 6.555135 6.551140 26 P 9.903826 6.064770 7.018945 7.943638 8.060546 27 P 7.301735 3.904437 5.195393 5.825924 5.556481 28 H 3.208402 7.209634 6.422337 4.952914 5.108955 29 H 3.228800 3.832310 4.738602 4.084607 2.834973 30 H 6.508802 2.152407 2.801459 3.947726 4.321352 31 H 5.268419 2.162613 2.877691 3.300981 3.541739 32 H 5.456933 1.097949 2.170254 3.229417 2.936585 33 H 5.285663 2.223371 1.099554 2.189040 3.319983 34 H 3.167473 2.772676 2.154097 1.105277 2.133413 35 H 2.926920 2.809204 2.756091 2.172996 1.100321 36 H 4.423474 9.004461 8.940755 7.460659 6.900122 37 H 4.004669 8.122331 8.343201 6.986011 6.190971 38 H 6.114212 2.759421 1.947920 3.243641 3.838047 39 H 2.647990 4.276005 3.263715 1.931494 2.620170 40 H 10.478616 6.134248 6.780965 7.995754 8.364290 41 H 10.281392 7.011795 7.674192 8.395470 8.770837 42 H 7.858101 5.173125 6.659904 7.086706 6.376107 11 12 13 14 15 11 N 0.000000 12 N 2.322060 0.000000 13 N 4.166774 2.411598 0.000000 14 N 3.071384 3.718475 3.589017 0.000000 15 N 4.621435 4.033692 2.451144 2.259868 0.000000 16 O 8.820760 7.484422 5.087460 6.654675 4.418087 17 O 6.826508 5.170803 2.804338 5.360861 3.249362 18 O 13.543684 13.281356 11.440903 10.737184 9.595289 19 O 11.963637 11.798257 10.208590 9.413546 8.505335 20 O 10.273661 10.564352 9.118445 7.284016 6.778027 21 O 12.869469 13.048304 11.557902 10.092750 9.484231 22 O 9.092460 9.291629 7.981415 6.401152 5.934914 23 O 6.820409 6.302143 4.401867 4.034937 2.300048 24 O 9.053014 8.859459 7.089269 6.098028 4.941707 25 O 11.156661 11.020300 9.283938 8.291242 7.271598 26 P 12.371125 12.306221 10.653634 9.601150 8.711296 27 P 9.703916 9.764808 8.212283 6.806048 6.043998 28 H 4.378509 2.057540 2.059017 5.115960 4.477761 29 H 5.201180 5.512414 4.505505 2.130668 2.146795 30 H 9.681075 9.027467 6.985317 6.998779 5.364216 31 H 8.143529 7.687532 5.905010 5.530623 4.181522 32 H 8.829264 8.102337 5.951834 6.078510 4.227575 33 H 8.752624 7.562147 5.310042 6.562960 4.505344 34 H 6.437143 5.353222 3.337044 4.493099 2.635642 35 H 6.394767 5.391068 3.271336 4.184518 2.103639 36 H 1.008348 2.510172 4.719301 4.076443 5.513728 37 H 1.008016 3.240456 4.778501 2.798102 4.733159 38 H 9.750778 8.444894 6.048380 7.489805 5.284664 39 H 5.981870 4.219046 1.874015 4.839857 2.930159 40 H 13.369400 12.945561 11.015215 10.613263 9.304453 41 H 12.510660 12.426798 10.939558 10.048120 9.269182 42 H 9.752138 10.237132 8.976931 6.800120 6.585374 16 17 18 19 20 16 O 0.000000 17 O 2.648073 0.000000 18 O 8.089057 9.659440 0.000000 19 O 7.857357 8.742061 2.576471 0.000000 20 O 7.181486 8.303000 4.596968 4.514892 0.000000 21 O 9.174372 10.337958 2.584148 2.639204 3.544389 22 O 6.814827 7.254645 4.834328 3.316198 2.640398 23 O 3.253194 3.604696 7.530172 6.833598 4.966345 24 O 4.743024 5.897944 4.868509 4.488540 2.496192 25 O 6.518824 7.837679 2.491918 2.484792 2.493944 26 P 7.959211 9.194139 1.613234 1.620914 3.528236 27 P 6.238649 7.193882 4.101028 3.422798 1.606037 28 H 6.674717 4.171627 13.294718 11.943462 11.139416 29 H 5.592307 5.159076 8.877515 7.852420 5.279204 30 H 3.744268 5.101284 4.585591 4.164452 4.273515 31 H 4.202232 4.615253 5.600666 4.406601 4.202221 32 H 2.455893 4.274526 6.528460 6.494678 4.856526 33 H 2.079986 2.894735 6.903661 6.212542 6.499603 34 H 3.322051 2.091304 8.264138 7.013564 6.741708 35 H 2.830058 2.663554 9.341709 8.759711 6.950378 36 H 9.584152 7.455266 14.473969 12.839033 11.268383 37 H 9.092717 7.295290 13.304031 11.732758 9.819692 38 H 0.969099 3.532245 7.599699 7.619901 7.146702 39 H 3.522650 0.985620 10.411653 9.366654 8.741179 40 H 7.455887 9.070389 0.972333 2.679415 4.990329 41 H 8.785436 9.558491 3.056340 0.972708 5.154610 42 H 7.575070 8.465574 5.493296 5.151915 0.972292 21 22 23 24 25 21 O 0.000000 22 O 3.803424 0.000000 23 O 7.664292 4.555488 0.000000 24 O 4.904261 2.628532 2.842694 0.000000 25 O 2.663746 2.644860 5.258161 2.495073 0.000000 26 P 1.467592 3.400262 6.806583 4.093665 1.637598 27 P 3.486236 1.473490 4.218210 1.607789 1.640123 28 H 13.454788 9.845885 6.447057 9.099523 11.214200 29 H 8.295536 4.812034 2.459963 4.124640 6.403116 30 H 5.500717 3.649378 3.352438 2.075232 2.903335 31 H 5.788536 2.766953 2.624250 2.086851 3.493542 32 H 7.250963 5.053032 2.071541 2.589655 4.634370 33 H 7.924984 5.500894 3.250296 4.037986 5.393526 34 H 8.615928 5.324832 2.626841 4.471853 6.291880 35 H 9.704167 6.631396 2.095755 4.827493 7.211183 36 H 13.810093 10.023152 7.752128 10.022911 12.108053 37 H 12.461533 8.731366 6.782844 8.821665 10.882411 38 H 8.915449 6.936254 3.837478 4.768116 6.266533 39 H 10.914043 7.630841 3.918898 6.431873 8.475678 40 H 3.417766 5.001108 7.236490 4.764527 2.643864 41 H 2.726004 3.882090 7.697209 5.377186 3.340503 42 H 4.147454 2.751370 5.019582 2.963680 3.357339 26 27 28 29 30 26 P 0.000000 27 P 2.929187 0.000000 28 H 12.522143 10.180039 0.000000 29 H 7.805462 4.916911 6.435440 0.000000 30 H 4.246417 2.985953 8.834096 5.340907 0.000000 31 H 4.764659 2.775524 7.766338 4.065696 1.790297 32 H 6.227484 4.185550 7.895042 4.368709 2.517388 33 H 6.639521 5.210419 6.908538 5.488027 2.513798 34 H 7.561076 5.505391 5.042155 3.994658 3.873463 35 H 8.777295 6.289024 5.169970 3.443455 4.933109 36 H 13.301645 10.671134 4.490650 6.204576 10.576633 37 H 12.067791 9.365661 5.273992 4.876134 9.646499 38 H 7.651520 6.223458 7.612220 6.264444 3.559257 39 H 9.838718 7.682634 3.208798 5.017256 5.854989 40 H 2.181151 4.262589 12.820770 8.799879 4.082619 41 H 2.162079 4.186089 12.626543 8.564432 5.116466 42 H 4.302398 2.154828 10.982004 4.867191 4.896758 31 32 33 34 35 31 H 0.000000 32 H 3.064515 0.000000 33 H 2.777631 2.871114 0.000000 34 H 2.836141 3.782930 2.383066 0.000000 35 H 4.451622 3.058166 3.818978 3.046285 0.000000 36 H 9.038724 9.739237 9.527359 7.198926 7.211404 37 H 8.069446 8.825715 8.975679 6.688365 6.591468 38 H 4.420919 2.521555 2.258982 4.040604 3.693459 39 H 5.137873 4.937669 3.786646 2.414286 2.766624 40 H 5.277277 6.121772 6.243030 7.786557 8.939630 41 H 5.235706 7.449993 7.080215 7.775842 9.640017 42 H 4.507204 5.258826 6.937953 6.857467 6.978128 36 37 38 39 40 36 H 0.000000 37 H 1.749418 0.000000 38 H 10.528298 9.992803 0.000000 39 H 6.559459 6.522120 4.446889 0.000000 40 H 14.281655 13.200601 6.917834 9.867840 0.000000 41 H 13.365986 12.254092 8.560243 10.153233 3.291855 42 H 10.746377 9.226379 7.650388 8.801780 5.906562 41 42 41 H 0.000000 42 H 5.716693 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.060468 0.490548 0.996042 2 6 0 -2.647748 -1.422363 -0.929433 3 6 0 1.341063 0.980331 -0.103069 4 6 0 -4.582287 -1.467208 -0.056744 5 6 0 -5.858915 -1.748517 0.474605 6 6 0 -4.172395 -0.133231 0.007185 7 6 0 0.160843 1.614446 -0.812238 8 6 0 -0.579695 2.696826 0.027893 9 6 0 -1.882274 1.970249 0.429696 10 6 0 -2.092462 1.067169 -0.803202 11 7 0 -6.377786 -2.994498 0.481111 12 7 0 -6.586407 -0.739623 0.994899 13 7 0 -4.870634 0.889851 0.529343 14 7 0 -3.615009 -2.261438 -0.642761 15 7 0 -2.916640 -0.113853 -0.558127 16 8 0 -0.917547 3.820869 -0.760808 17 8 0 -2.897341 2.873239 0.720646 18 8 0 6.569025 0.980756 0.387163 19 8 0 5.144459 -0.242091 2.151663 20 8 0 3.552385 -1.700475 -1.813519 21 8 0 6.413853 -1.596310 0.275463 22 8 0 2.636407 -1.817587 0.660137 23 8 0 -0.799104 0.589347 -1.116491 24 8 0 1.998061 0.089671 -1.032218 25 8 0 4.344302 0.015834 -0.186587 26 15 0 5.708773 -0.360947 0.636808 27 15 0 3.065460 -0.971880 -0.467633 28 1 0 -6.681326 1.268362 1.433597 29 1 0 -1.710485 -1.678008 -1.399164 30 1 0 2.053140 1.755842 0.203673 31 1 0 1.010311 0.418101 0.776491 32 1 0 0.498152 2.074904 -1.750157 33 1 0 -0.012162 2.996667 0.920653 34 1 0 -1.641895 1.293410 1.269781 35 1 0 -2.528918 1.659378 -1.621431 36 1 0 -7.296392 -3.144010 0.869149 37 1 0 -5.856066 -3.765713 0.094934 38 1 0 -0.120020 4.358741 -0.878269 39 1 0 -3.742942 2.368510 0.761315 40 1 0 6.107213 1.782964 0.684858 41 1 0 5.713544 -0.737061 2.765917 42 1 0 3.049736 -2.518256 -1.968220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3474677 0.0648267 0.0585992 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2998.3116237494 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94237540 A.U. after 13 cycles Convg = 0.8008D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003764951 RMS 0.000764607 Step number 10 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00247 0.00796 0.01025 0.01339 Eigenvalues --- 0.01645 0.01935 0.02097 0.02177 0.02226 Eigenvalues --- 0.02247 0.02312 0.02331 0.02358 0.02387 Eigenvalues --- 0.02432 0.02897 0.02902 0.03057 0.03304 Eigenvalues --- 0.03935 0.04226 0.04567 0.05132 0.05274 Eigenvalues --- 0.05318 0.05370 0.05428 0.05458 0.05499 Eigenvalues --- 0.05508 0.05511 0.05742 0.05835 0.06083 Eigenvalues --- 0.06265 0.07161 0.07744 0.09528 0.10571 Eigenvalues --- 0.11575 0.13730 0.13789 0.13971 0.14035 Eigenvalues --- 0.14286 0.14558 0.15175 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16028 Eigenvalues --- 0.16409 0.16651 0.17100 0.17293 0.17744 Eigenvalues --- 0.19555 0.20168 0.21264 0.21453 0.21647 Eigenvalues --- 0.22015 0.22069 0.23633 0.23773 0.24282 Eigenvalues --- 0.24615 0.24987 0.25003 0.25021 0.25930 Eigenvalues --- 0.26324 0.27440 0.28045 0.29742 0.33868 Eigenvalues --- 0.34040 0.34166 0.34228 0.34245 0.34308 Eigenvalues --- 0.37768 0.38603 0.39065 0.39778 0.41202 Eigenvalues --- 0.41827 0.43180 0.44054 0.44628 0.47332 Eigenvalues --- 0.48499 0.50203 0.50944 0.51156 0.51710 Eigenvalues --- 0.52155 0.53132 0.54782 0.55481 0.56725 Eigenvalues --- 0.61139 0.61450 0.62473 0.65253 0.74816 Eigenvalues --- 0.76866 0.77171 0.81203 0.92448 0.93638 Eigenvalues --- 0.96519 0.99305 0.99558 0.99858 1.02044 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.334 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.19944113 RMS(Int)= 0.00824511 Iteration 2 RMS(Cart)= 0.01618933 RMS(Int)= 0.00035622 Iteration 3 RMS(Cart)= 0.00011119 RMS(Int)= 0.00035319 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00035319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52824 -0.00047 0.00000 -0.00059 -0.00060 2.52763 R2 2.53037 0.00040 0.00000 -0.00022 -0.00022 2.53015 R3 2.05443 0.00026 0.00000 -0.00082 -0.00082 2.05362 R4 2.47966 -0.00043 0.00000 -0.00075 -0.00077 2.47890 R5 2.62010 0.00012 0.00000 -0.00016 -0.00012 2.61998 R6 2.03921 0.00023 0.00000 -0.00046 -0.00046 2.03875 R7 2.86463 0.00097 0.00000 0.00500 0.00500 2.86963 R8 2.73079 -0.00051 0.00000 0.00008 0.00008 2.73087 R9 2.07230 0.00017 0.00000 0.00026 0.00026 2.07256 R10 2.06934 -0.00027 0.00000 -0.00123 -0.00123 2.06811 R11 2.66662 0.00025 0.00000 -0.00009 -0.00008 2.66654 R12 2.63994 0.00011 0.00000 0.00110 0.00109 2.64103 R13 2.61155 -0.00021 0.00000 -0.00178 -0.00184 2.60971 R14 2.55060 0.00029 0.00000 -0.00039 -0.00039 2.55021 R15 2.54785 0.00027 0.00000 0.00003 0.00002 2.54787 R16 2.54018 0.00102 0.00000 0.00189 0.00189 2.54207 R17 2.60267 0.00187 0.00000 0.00129 0.00133 2.60400 R18 2.94322 -0.00072 0.00000 -0.00936 -0.00990 2.93332 R19 2.71549 0.00095 0.00000 0.00563 0.00524 2.72073 R20 2.07482 -0.00026 0.00000 -0.00138 -0.00138 2.07344 R21 2.91904 0.00005 0.00000 -0.01111 -0.01104 2.90800 R22 2.67225 0.00078 0.00000 0.00531 0.00531 2.67756 R23 2.07786 -0.00033 0.00000 -0.00173 -0.00173 2.07612 R24 2.91518 0.00204 0.00000 0.00116 0.00174 2.91692 R25 2.62557 -0.00054 0.00000 -0.00426 -0.00426 2.62131 R26 2.08867 0.00011 0.00000 0.00195 0.00195 2.09062 R27 2.76065 0.00132 0.00000 0.00286 0.00286 2.76350 R28 2.67197 0.00051 0.00000 0.00843 0.00871 2.68068 R29 2.07930 -0.00065 0.00000 -0.00377 -0.00377 2.07554 R30 1.90550 0.00006 0.00000 -0.00110 -0.00110 1.90440 R31 1.90487 0.00005 0.00000 -0.00105 -0.00105 1.90383 R32 1.83133 0.00005 0.00000 -0.00037 -0.00037 1.83096 R33 1.86255 0.00073 0.00000 0.00297 0.00297 1.86552 R34 3.04857 -0.00376 0.00000 -0.00631 -0.00631 3.04226 R35 1.83744 -0.00052 0.00000 -0.00251 -0.00251 1.83494 R36 3.06308 -0.00331 0.00000 -0.00465 -0.00465 3.05843 R37 1.83815 -0.00028 0.00000 -0.00283 -0.00283 1.83532 R38 3.03497 -0.00313 0.00000 -0.00578 -0.00578 3.02919 R39 1.83737 -0.00024 0.00000 -0.00262 -0.00262 1.83474 R40 2.77335 0.00021 0.00000 0.00011 0.00011 2.77346 R41 2.78449 0.00012 0.00000 0.00015 0.00015 2.78464 R42 3.03828 -0.00285 0.00000 -0.00671 -0.00671 3.03157 R43 3.09461 -0.00230 0.00000 -0.00276 -0.00276 3.09185 R44 3.09938 -0.00200 0.00000 -0.00154 -0.00154 3.09784 A1 2.24364 -0.00055 0.00000 -0.00066 -0.00066 2.24298 A2 2.01939 0.00012 0.00000 0.00007 0.00007 2.01946 A3 2.02015 0.00043 0.00000 0.00059 0.00059 2.02074 A4 1.98452 0.00063 0.00000 0.00177 0.00184 1.98636 A5 2.19427 -0.00010 0.00000 0.00004 -0.00000 2.19427 A6 2.10435 -0.00053 0.00000 -0.00186 -0.00191 2.10245 A7 1.88704 0.00003 0.00000 -0.00317 -0.00317 1.88387 A8 1.91834 0.00034 0.00000 0.00220 0.00220 1.92054 A9 1.93411 -0.00001 0.00000 0.00404 0.00403 1.93814 A10 1.89705 -0.00011 0.00000 -0.00111 -0.00111 1.89595 A11 1.91487 -0.00011 0.00000 -0.00219 -0.00219 1.91268 A12 1.91192 -0.00014 0.00000 0.00009 0.00008 1.91200 A13 2.02481 0.00030 0.00000 0.00269 0.00270 2.02751 A14 2.31627 -0.00015 0.00000 -0.00319 -0.00320 2.31307 A15 1.94209 -0.00016 0.00000 0.00053 0.00051 1.94260 A16 2.13369 -0.00021 0.00000 -0.00114 -0.00114 2.13255 A17 2.07634 0.00040 0.00000 0.00069 0.00069 2.07704 A18 2.07315 -0.00019 0.00000 0.00044 0.00044 2.07359 A19 2.20451 -0.00129 0.00000 -0.00584 -0.00585 2.19865 A20 1.83607 0.00018 0.00000 -0.00018 -0.00011 1.83596 A21 2.24254 0.00110 0.00000 0.00602 0.00597 2.24851 A22 1.99165 -0.00007 0.00000 -0.00018 0.00054 1.99219 A23 1.89731 0.00099 0.00000 0.00674 0.00743 1.90474 A24 1.91333 -0.00055 0.00000 -0.00684 -0.00727 1.90607 A25 1.86747 -0.00071 0.00000 -0.00699 -0.00876 1.85871 A26 1.89169 0.00062 0.00000 0.01367 0.01398 1.90567 A27 1.90026 -0.00029 0.00000 -0.00684 -0.00634 1.89392 A28 1.78684 0.00114 0.00000 -0.00078 -0.00274 1.78410 A29 1.94459 -0.00052 0.00000 -0.00573 -0.00527 1.93932 A30 1.96282 -0.00051 0.00000 0.00551 0.00606 1.96888 A31 1.89389 -0.00012 0.00000 -0.01077 -0.01029 1.88360 A32 1.93084 -0.00031 0.00000 0.00769 0.00835 1.93919 A33 1.93843 0.00037 0.00000 0.00327 0.00291 1.94134 A34 1.75419 -0.00027 0.00000 -0.00548 -0.00651 1.74768 A35 1.94426 0.00073 0.00000 0.00451 0.00501 1.94927 A36 1.87796 -0.00029 0.00000 -0.00240 -0.00233 1.87563 A37 2.03564 0.00019 0.00000 0.00944 0.00982 2.04547 A38 1.85313 0.00046 0.00000 -0.00365 -0.00352 1.84961 A39 1.97982 -0.00078 0.00000 -0.00346 -0.00365 1.97617 A40 1.99990 0.00164 0.00000 0.00100 0.00142 2.00132 A41 1.82377 -0.00055 0.00000 0.00365 0.00298 1.82675 A42 1.91058 0.00021 0.00000 0.00402 0.00394 1.91452 A43 1.85462 0.00039 0.00000 0.00448 0.00482 1.85944 A44 1.91355 -0.00111 0.00000 -0.00314 -0.00324 1.91030 A45 1.96054 -0.00055 0.00000 -0.01028 -0.01021 1.95032 A46 2.08168 0.00006 0.00000 0.00063 0.00063 2.08231 A47 2.10072 -0.00008 0.00000 -0.00054 -0.00054 2.10017 A48 2.10075 0.00003 0.00000 -0.00005 -0.00005 2.10070 A49 2.06719 -0.00002 0.00000 -0.00098 -0.00099 2.06621 A50 1.94980 0.00115 0.00000 0.00411 0.00413 1.95393 A51 1.81428 0.00030 0.00000 -0.00054 -0.00055 1.81373 A52 1.84779 -0.00096 0.00000 -0.00157 -0.00170 1.84609 A53 2.22512 -0.00205 0.00000 -0.01646 -0.01672 2.20840 A54 2.20760 0.00299 0.00000 0.01514 0.01474 2.22234 A55 1.88826 -0.00000 0.00000 0.00209 0.00209 1.89036 A56 1.87824 -0.00157 0.00000 -0.00965 -0.00965 1.86858 A57 1.96657 0.00015 0.00000 0.00463 0.00463 1.97120 A58 1.92748 -0.00008 0.00000 -0.00235 -0.00235 1.92513 A59 1.93710 -0.00005 0.00000 -0.00226 -0.00226 1.93484 A60 1.89977 0.00095 0.00000 0.01481 0.01189 1.91167 A61 2.07487 0.00080 0.00000 0.00063 0.00063 2.07550 A62 2.21090 -0.00102 0.00000 -0.02832 -0.02832 2.18258 A63 1.84345 0.00005 0.00000 -0.00079 -0.00079 1.84265 A64 1.98864 -0.00025 0.00000 0.00088 0.00087 1.98951 A65 1.74685 0.00042 0.00000 0.00217 0.00217 1.74902 A66 2.04777 -0.00019 0.00000 -0.00303 -0.00303 2.04474 A67 1.73448 0.00004 0.00000 0.00128 0.00128 1.73576 A68 2.06029 0.00005 0.00000 0.00011 0.00010 2.06039 A69 2.05929 -0.00012 0.00000 -0.00133 -0.00133 2.05796 A70 1.77883 -0.00003 0.00000 0.00063 0.00063 1.77946 A71 1.75219 0.00020 0.00000 0.00183 0.00183 1.75402 A72 2.04250 -0.00006 0.00000 0.00080 0.00080 2.04330 A73 2.02810 -0.00012 0.00000 -0.00203 -0.00203 2.02607 A74 1.75199 0.00020 0.00000 0.00068 0.00068 1.75267 D1 0.00886 -0.00011 0.00000 -0.00302 -0.00303 0.00584 D2 -3.13284 0.00001 0.00000 -0.00237 -0.00239 -3.13523 D3 0.00053 0.00006 0.00000 0.00162 0.00160 0.00212 D4 -3.14096 -0.00007 0.00000 0.00098 0.00096 -3.14000 D5 0.00640 -0.00004 0.00000 -0.00373 -0.00378 0.00262 D6 3.13758 -0.00002 0.00000 -0.00929 -0.00948 3.12810 D7 -0.00624 -0.00001 0.00000 -0.00033 -0.00030 -0.00654 D8 -3.07283 0.00003 0.00000 0.03940 0.03892 -3.03391 D9 -3.13802 -0.00003 0.00000 0.00491 0.00506 -3.13296 D10 0.07858 0.00001 0.00000 0.04463 0.04428 0.12286 D11 -3.05564 -0.00032 0.00000 -0.02015 -0.02077 -3.07641 D12 1.14496 -0.00007 0.00000 -0.01590 -0.01522 1.12974 D13 -0.93037 0.00002 0.00000 -0.00763 -0.00768 -0.93806 D14 -0.98738 -0.00024 0.00000 -0.02210 -0.02273 -1.01011 D15 -3.06996 0.00001 0.00000 -0.01786 -0.01718 -3.08714 D16 1.13789 0.00010 0.00000 -0.00958 -0.00964 1.12825 D17 1.12838 -0.00019 0.00000 -0.01788 -0.01850 1.10988 D18 -0.95419 0.00006 0.00000 -0.01364 -0.01295 -0.96715 D19 -3.02953 0.00015 0.00000 -0.00536 -0.00541 -3.03495 D20 -2.89556 0.00024 0.00000 0.02876 0.02876 -2.86680 D21 1.30585 -0.00012 0.00000 0.02856 0.02856 1.33441 D22 -0.78440 0.00018 0.00000 0.03043 0.03043 -0.75397 D23 -3.13849 -0.00001 0.00000 0.00017 0.00017 -3.13832 D24 0.00227 -0.00000 0.00000 -0.00033 -0.00032 0.00195 D25 -0.00267 -0.00000 0.00000 0.00863 0.00868 0.00600 D26 3.13808 0.00001 0.00000 0.00813 0.00818 -3.13692 D27 0.00794 -0.00006 0.00000 -0.00112 -0.00117 0.00677 D28 3.13763 -0.00007 0.00000 -0.00014 -0.00011 3.13752 D29 -3.12910 -0.00007 0.00000 -0.00778 -0.00788 -3.13698 D30 0.00059 -0.00008 0.00000 -0.00679 -0.00682 -0.00623 D31 -3.14022 0.00006 0.00000 -0.00167 -0.00166 3.14130 D32 -0.00420 0.00007 0.00000 0.00650 0.00654 0.00234 D33 -3.13742 0.00000 0.00000 -0.00261 -0.00260 -3.14003 D34 -0.00517 0.00004 0.00000 0.00249 0.00250 -0.00267 D35 0.00500 -0.00001 0.00000 -0.00210 -0.00211 0.00289 D36 3.13726 0.00003 0.00000 0.00300 0.00299 3.14025 D37 -0.00973 0.00007 0.00000 0.00213 0.00215 -0.00757 D38 3.13106 0.00008 0.00000 0.00164 0.00167 3.13274 D39 -0.00917 0.00003 0.00000 0.00056 0.00061 -0.00855 D40 -3.13609 0.00006 0.00000 -0.00058 -0.00062 -3.13671 D41 0.00310 0.00005 0.00000 0.00421 0.00421 0.00731 D42 3.07068 -0.00027 0.00000 -0.03676 -0.03721 3.03347 D43 3.13245 0.00002 0.00000 0.00511 0.00519 3.13764 D44 -0.08316 -0.00030 0.00000 -0.03586 -0.03622 -0.11938 D45 -1.85562 -0.00009 0.00000 0.10764 0.10755 -1.74807 D46 2.40645 -0.00034 0.00000 0.12301 0.12313 2.52959 D47 0.21703 -0.00002 0.00000 0.11889 0.11872 0.33575 D48 0.24374 0.00062 0.00000 0.11112 0.11110 0.35485 D49 -1.77737 0.00037 0.00000 0.12650 0.12669 -1.65068 D50 2.31639 0.00068 0.00000 0.12238 0.12228 2.43867 D51 2.29042 0.00022 0.00000 0.10642 0.10612 2.39655 D52 0.26931 -0.00004 0.00000 0.12180 0.12171 0.39102 D53 -1.92012 0.00028 0.00000 0.11768 0.11730 -1.80282 D54 2.37598 -0.00062 0.00000 -0.12045 -0.12039 2.25559 D55 0.21735 -0.00069 0.00000 -0.11996 -0.12006 0.09729 D56 -1.82368 -0.00088 0.00000 -0.12874 -0.12854 -1.95222 D57 -0.56281 -0.00005 0.00000 -0.06366 -0.06353 -0.62633 D58 -2.73085 -0.00046 0.00000 -0.07373 -0.07368 -2.80453 D59 1.37208 0.00024 0.00000 -0.07067 -0.07075 1.30133 D60 1.49471 -0.00013 0.00000 -0.07514 -0.07513 1.41958 D61 -0.67333 -0.00054 0.00000 -0.08522 -0.08528 -0.75861 D62 -2.85360 0.00016 0.00000 -0.08216 -0.08235 -2.93595 D63 -2.65787 0.00005 0.00000 -0.07328 -0.07303 -2.73090 D64 1.45728 -0.00036 0.00000 -0.08336 -0.08318 1.37409 D65 -0.72299 0.00035 0.00000 -0.08029 -0.08025 -0.80324 D66 -1.36013 0.00073 0.00000 -0.01524 -0.01606 -1.37619 D67 2.96876 -0.00030 0.00000 -0.00532 -0.00447 2.96429 D68 0.84278 -0.00007 0.00000 -0.00984 -0.00987 0.83291 D69 2.74234 -0.00009 0.00000 -0.00044 -0.00058 2.74176 D70 0.72001 -0.00105 0.00000 -0.00869 -0.00907 0.71094 D71 -1.38321 -0.00019 0.00000 -0.00069 -0.00073 -1.38393 D72 -1.43704 0.00071 0.00000 0.00615 0.00610 -1.43094 D73 2.82381 -0.00025 0.00000 -0.00210 -0.00238 2.82143 D74 0.72060 0.00060 0.00000 0.00590 0.00595 0.72655 D75 0.78823 0.00019 0.00000 0.00545 0.00554 0.79377 D76 -1.23410 -0.00077 0.00000 -0.00280 -0.00295 -1.23704 D77 2.94588 0.00009 0.00000 0.00520 0.00539 2.95127 D78 2.91468 0.00078 0.00000 0.06522 0.06489 2.97958 D79 0.91525 0.00048 0.00000 0.06280 0.06313 0.97838 D80 -1.24641 0.00037 0.00000 0.06294 0.06294 -1.18348 D81 -2.31145 -0.00016 0.00000 -0.13697 -0.13681 -2.44826 D82 0.91991 0.00012 0.00000 -0.08834 -0.08819 0.83171 D83 -0.30703 0.00030 0.00000 -0.12911 -0.12929 -0.43631 D84 2.92433 0.00057 0.00000 -0.08048 -0.08067 2.84366 D85 1.81568 -0.00076 0.00000 -0.14054 -0.14050 1.67518 D86 -1.23615 -0.00048 0.00000 -0.09191 -0.09188 -1.32803 D87 -0.59516 0.00100 0.00000 0.08080 0.08139 -0.51377 D88 -2.71639 -0.00079 0.00000 0.07567 0.07590 -2.64049 D89 1.47439 0.00063 0.00000 0.08251 0.08262 1.55700 D90 -0.80517 -0.00029 0.00000 -0.00750 -0.00750 -0.81267 D91 -3.07793 0.00010 0.00000 -0.00350 -0.00350 -3.08143 D92 0.98909 -0.00010 0.00000 -0.00562 -0.00562 0.98347 D93 -1.69849 -0.00076 0.00000 -0.06514 -0.06514 -1.76363 D94 0.53950 -0.00121 0.00000 -0.06695 -0.06695 0.47255 D95 2.78129 -0.00123 0.00000 -0.06768 -0.06768 2.71362 D96 0.60187 -0.00086 0.00000 -0.04772 -0.04772 0.55415 D97 -1.66097 -0.00068 0.00000 -0.04839 -0.04839 -1.70937 D98 2.82348 -0.00093 0.00000 -0.04973 -0.04973 2.77375 D99 -3.11872 -0.00090 0.00000 -0.05203 -0.05203 3.11244 D100 0.89118 -0.00068 0.00000 -0.05136 -0.05136 0.83982 D101 -1.31983 -0.00064 0.00000 -0.04978 -0.04978 -1.36961 D102 3.03936 -0.00132 0.00000 -0.08279 -0.08279 2.95657 D103 -1.36141 -0.00116 0.00000 -0.08281 -0.08281 -1.44422 D104 0.87204 -0.00135 0.00000 -0.08563 -0.08563 0.78641 D105 -1.51577 -0.00073 0.00000 -0.04540 -0.04540 -1.56117 D106 0.72635 -0.00080 0.00000 -0.04695 -0.04695 0.67940 D107 2.94695 -0.00079 0.00000 -0.04665 -0.04665 2.90030 Item Value Threshold Converged? Maximum Force 0.003765 0.002500 NO RMS Force 0.000765 0.001667 YES Maximum Displacement 0.896277 0.010000 NO RMS Displacement 0.206607 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361706 0.000000 3 C 7.313903 4.721823 0.000000 4 C 2.668996 2.121191 6.302289 0.000000 5 C 2.306857 3.517820 7.583396 1.411071 0.000000 6 C 2.224596 2.204467 5.496828 1.397571 2.384051 7 C 6.551303 4.152054 1.518544 5.695551 6.997210 8 C 5.961798 4.723902 2.577549 5.774559 6.911106 9 C 4.436155 3.769409 3.341089 4.408236 5.448959 10 C 4.419681 2.544520 3.476833 3.634821 4.882563 11 N 3.536421 4.281693 8.575428 2.416817 1.349513 12 N 1.337566 4.436553 8.013545 2.377815 1.348277 13 N 1.338897 3.525036 6.075949 2.443661 2.815676 14 N 4.029074 1.311777 5.906292 1.380998 2.555929 15 N 3.564148 1.386432 4.348187 2.204866 3.522730 16 O 6.396070 5.441347 3.724026 6.427213 7.521177 17 O 3.969924 4.629826 4.646045 4.738495 5.514313 18 O 12.460846 9.594715 5.348692 11.282882 12.522344 19 O 10.832910 8.424661 4.540329 9.801437 10.896007 20 O 9.965748 6.117302 3.868940 8.066975 9.381367 21 O 12.130044 8.929380 5.660185 10.578483 11.753453 22 O 8.547173 5.443430 3.154096 6.957882 8.114198 23 O 5.676866 2.754695 2.410825 4.441680 5.802340 24 O 8.153291 4.850773 1.445115 6.710796 8.058516 25 O 10.220946 7.123478 3.184644 8.865456 10.136836 26 P 11.418576 8.469793 4.629547 10.100695 11.301071 27 P 9.044348 5.662142 2.627538 7.444292 8.723350 28 H 1.086726 5.394941 7.967821 3.755474 3.269670 29 H 5.419964 1.078858 4.317719 3.175277 4.549960 30 H 8.066977 5.784988 1.096752 7.282192 8.524527 31 H 6.774028 4.430642 1.094397 5.797309 6.998151 32 H 7.368831 4.792374 2.146227 6.462157 7.793889 33 H 6.486657 5.546187 2.655568 6.489762 7.554529 34 H 4.399195 3.712237 3.151735 4.255699 5.250158 35 H 4.644243 3.097556 4.230418 4.057513 5.229292 36 H 3.841200 5.268500 9.477179 3.320915 2.041615 37 H 4.353613 4.095583 8.523676 2.630035 2.051667 38 H 7.348153 6.241469 3.844158 7.345794 8.466009 39 H 2.993266 4.318381 5.247712 4.031443 4.657357 40 H 12.156937 9.518678 5.033227 11.157510 12.391992 41 H 11.373320 9.049272 5.412481 10.338459 11.371561 42 H 9.732292 5.732877 4.317119 7.656450 8.937251 6 7 8 9 10 6 C 0.000000 7 C 4.727296 0.000000 8 C 4.555972 1.552248 0.000000 9 C 3.123167 2.406008 1.538850 0.000000 10 C 2.545857 2.334677 2.363599 1.543568 0.000000 11 N 3.644840 8.086739 8.138556 6.711916 6.046652 12 N 2.682226 7.348675 6.972791 5.445022 5.185163 13 N 1.345206 5.236646 4.653653 3.136721 3.113155 14 N 2.294060 5.418669 5.867807 4.730967 3.659220 15 N 1.377977 3.536623 3.694391 2.530875 1.462382 16 O 5.147709 2.449838 1.416906 2.391152 2.925036 17 O 3.346355 3.649409 2.422744 1.387136 2.502789 18 O 10.693403 6.660015 7.532534 8.568964 8.811550 19 O 9.274857 6.040107 6.720767 7.406821 7.831712 20 O 7.860950 4.832736 6.293747 6.829155 6.294790 21 O 10.296740 7.085410 8.185163 8.853820 8.846569 22 O 6.721191 4.457303 5.538329 5.744689 5.618732 23 O 3.632937 1.439748 2.398239 2.345972 1.418553 24 O 6.138443 2.397092 3.812561 4.491316 4.192338 25 O 8.342597 4.549113 5.656223 6.504163 6.535586 26 P 9.639795 6.073272 7.044825 7.847198 8.004196 27 P 7.072326 3.897749 5.186340 5.722384 5.491947 28 H 3.211328 7.181172 6.389339 4.907592 5.136847 29 H 3.227415 3.861873 4.765710 4.131045 2.817501 30 H 6.389337 2.156431 2.813005 3.884699 4.305678 31 H 5.060537 2.167344 2.871818 3.190829 3.476212 32 H 5.516552 1.097219 2.175514 3.261656 3.003967 33 H 5.272907 2.222308 1.098638 2.189229 3.328948 34 H 3.122142 2.720384 2.147995 1.106306 2.132247 35 H 2.970390 2.857446 2.748449 2.175214 1.098326 36 H 4.425611 8.984429 8.939926 7.470821 6.907323 37 H 4.003750 8.108224 8.349310 7.008277 6.188086 38 H 6.086397 2.761935 1.951656 3.233983 3.781285 39 H 2.659439 4.284968 3.262031 1.924124 2.646470 40 H 10.459902 6.276005 7.001785 8.125530 8.490959 41 H 9.884505 6.920938 7.570354 8.163456 8.605458 42 H 7.612726 5.169431 6.642977 6.980069 6.301614 11 12 13 14 15 11 N 0.000000 12 N 2.322200 0.000000 13 N 4.164377 2.410823 0.000000 14 N 3.065963 3.717029 3.588213 0.000000 15 N 4.621298 4.038285 2.456204 2.260838 0.000000 16 O 8.784437 7.487717 5.102209 6.583010 4.357131 17 O 6.851860 5.183296 2.795282 5.387096 3.256290 18 O 13.314115 13.058664 11.304949 10.648174 9.561567 19 O 11.651551 11.366367 9.814939 9.314110 8.347075 20 O 9.947146 10.250217 8.877577 7.068873 6.616429 21 O 12.320353 12.476393 11.107070 9.775833 9.221846 22 O 8.724077 8.839315 7.581412 6.234697 5.736976 23 O 6.824512 6.308537 4.408856 4.047545 2.309079 24 O 8.902258 8.690090 6.945618 6.025432 4.868531 25 O 10.909745 10.747829 9.068070 8.178592 7.174683 26 P 12.009700 11.904815 10.332203 9.426140 8.555687 27 P 9.418306 9.444314 7.942224 6.657550 5.899485 28 H 4.378020 2.056956 2.058939 5.114823 4.482902 29 H 5.195241 5.512122 4.507339 2.130085 2.145391 30 H 9.558342 8.857360 6.822384 6.965174 5.304245 31 H 7.959840 7.414975 5.625301 5.479047 4.064971 32 H 8.864760 8.171634 6.038527 6.097356 4.274503 33 H 8.784489 7.535150 5.245495 6.637959 4.525844 34 H 6.451966 5.297011 3.220644 4.562590 2.637950 35 H 6.397862 5.454771 3.377180 4.137025 2.101111 36 H 1.007765 2.510821 4.717788 4.070595 5.514275 37 H 1.007463 3.239827 4.774681 2.790881 4.730197 38 H 9.719193 8.446050 6.057077 7.429976 5.233820 39 H 6.005148 4.231004 1.869674 4.867365 2.947452 40 H 13.263000 12.841411 10.976220 10.617665 9.348135 41 H 12.063515 11.849195 10.422362 9.853999 9.022235 42 H 9.393800 9.895405 8.718167 6.565056 6.415303 16 17 18 19 20 16 O 0.000000 17 O 2.672780 0.000000 18 O 8.379589 9.743367 0.000000 19 O 7.875819 8.549040 2.571075 0.000000 20 O 7.204493 8.211697 4.545888 4.572069 0.000000 21 O 9.256918 10.153608 2.582073 2.634690 3.550769 22 O 6.801560 7.071526 4.811805 3.363456 2.636750 23 O 3.170544 3.613108 7.599950 6.813583 4.918164 24 O 4.769974 5.848215 4.887987 4.459604 2.491697 25 O 6.639615 7.793113 2.490507 2.483151 2.492875 26 P 8.081460 9.094751 1.609893 1.618454 3.532766 27 P 6.270892 7.088775 4.085103 3.448729 1.602980 28 H 6.721099 4.163196 13.084621 11.421350 10.845750 29 H 5.490033 5.181878 8.924232 7.955657 5.201705 30 H 3.832207 5.042500 4.732742 4.095350 4.293952 31 H 4.216673 4.488720 5.689678 4.371772 4.177070 32 H 2.482046 4.344561 6.623234 6.430275 4.853776 33 H 2.083753 2.860690 7.097890 6.177519 6.514579 34 H 3.322415 2.087688 8.213490 6.771009 6.547017 35 H 2.746812 2.678606 9.489497 8.713933 6.949412 36 H 9.558980 7.480783 14.211943 12.473370 10.919602 37 H 9.038066 7.322202 13.089257 11.495084 9.504218 38 H 0.968904 3.543397 7.981666 7.714924 7.232985 39 H 3.553500 0.987192 10.434738 9.111479 8.612457 40 H 7.786108 9.227561 0.971007 2.680277 4.943812 41 H 8.764777 9.283351 3.078505 0.971210 5.186590 42 H 7.583134 8.363145 5.418438 5.199207 0.970904 21 22 23 24 25 21 O 0.000000 22 O 3.644080 0.000000 23 O 7.594467 4.537193 0.000000 24 O 4.868673 2.626165 2.841748 0.000000 25 O 2.662602 2.642551 5.269558 2.492440 0.000000 26 P 1.467651 3.346720 6.794767 4.076694 1.636138 27 P 3.420758 1.473567 4.201186 1.604238 1.639307 28 H 12.880605 9.348169 6.452134 8.921451 10.929196 29 H 8.213033 4.889740 2.479435 4.156609 6.437257 30 H 5.503169 3.632618 3.363010 2.074570 2.953954 31 H 5.687260 2.728010 2.645217 2.084832 3.516022 32 H 7.259297 5.034661 2.068810 2.585131 4.651300 33 H 7.926382 5.514063 3.280590 4.049946 5.459107 34 H 8.307522 5.083046 2.632461 4.329652 6.141379 35 H 9.663419 6.568273 2.091186 4.867869 7.264345 36 H 13.206225 9.611641 7.755815 9.857072 11.831463 37 H 11.954340 8.425472 6.785253 8.687822 10.662702 38 H 9.106767 6.996290 3.767409 4.837843 6.460417 39 H 10.649072 7.383030 3.940526 6.362700 8.384710 40 H 3.416723 5.036978 7.349802 4.798706 2.643470 41 H 2.703472 3.848403 7.622244 5.313344 3.325073 42 H 4.088653 2.733335 4.983529 2.980375 3.346793 26 27 28 29 30 26 P 0.000000 27 P 2.906048 0.000000 28 H 12.099132 9.844269 0.000000 29 H 7.818785 4.938880 6.436698 0.000000 30 H 4.274608 2.996575 8.626443 5.407068 0.000000 31 H 4.743980 2.760526 7.431220 4.179510 1.789930 32 H 6.239151 4.180028 7.989616 4.360823 2.511469 33 H 6.688776 5.235855 6.816734 5.596785 2.521828 34 H 7.353953 5.310529 4.912662 4.100383 3.730532 35 H 8.795934 6.286122 5.286342 3.347002 4.969044 36 H 12.896260 10.356885 4.491435 6.198340 10.434752 37 H 11.747032 9.112738 5.272428 4.867446 9.550826 38 H 7.865115 6.321458 7.647722 6.179033 3.705527 39 H 9.674206 7.532919 3.199228 5.043652 5.769495 40 H 2.180199 4.273574 12.721834 8.908190 4.261896 41 H 2.157174 4.165843 11.954649 8.605704 5.019085 42 H 4.274468 2.149532 10.664845 4.792030 4.915892 31 32 33 34 35 31 H 0.000000 32 H 3.063661 0.000000 33 H 2.829969 2.837574 0.000000 34 H 2.649397 3.757267 2.408151 0.000000 35 H 4.419435 3.186572 3.811956 3.046434 0.000000 36 H 8.827752 9.780458 9.548739 7.201297 7.226887 37 H 7.934392 8.845021 9.029209 6.728425 6.568819 38 H 4.492326 2.523251 2.262331 4.045561 3.620092 39 H 4.965105 5.030016 3.749708 2.380021 2.823276 40 H 5.431399 6.221594 6.488160 7.822830 9.132406 41 H 5.132650 7.359281 7.002534 7.450838 9.528038 42 H 4.476699 5.276958 6.954764 6.660080 6.973078 36 37 38 39 40 36 H 0.000000 37 H 1.748406 0.000000 38 H 10.506148 9.945435 0.000000 39 H 6.581815 6.546895 4.466379 0.000000 40 H 14.149801 13.105858 7.326516 9.972733 0.000000 41 H 12.854072 11.892611 8.631110 9.800108 3.326540 42 H 10.363975 8.879327 7.720477 8.659371 5.852462 41 42 41 H 0.000000 42 H 5.724901 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.804693 0.226942 1.363526 2 6 0 -2.635468 -1.247351 -1.245487 3 6 0 1.304249 1.098700 -0.118419 4 6 0 -4.442187 -1.488873 -0.160644 5 6 0 -5.639736 -1.892276 0.467260 6 6 0 -4.041046 -0.169594 0.066939 7 6 0 0.162786 1.793196 -0.840022 8 6 0 -0.605871 2.822921 0.030788 9 6 0 -1.854438 2.027211 0.450296 10 6 0 -2.096595 1.205086 -0.833477 11 7 0 -6.136845 -3.139711 0.333191 12 7 0 -6.310393 -1.003916 1.228106 13 7 0 -4.686287 0.732332 0.828368 14 7 0 -3.552452 -2.148611 -0.985430 15 7 0 -2.864663 -0.023528 -0.635633 16 8 0 -1.033838 3.928783 -0.744799 17 8 0 -2.878262 2.863743 0.869990 18 8 0 6.611139 0.700537 0.417211 19 8 0 4.987730 -0.214089 2.188773 20 8 0 3.438169 -1.604104 -1.881919 21 8 0 6.113540 -1.833020 0.441431 22 8 0 2.472590 -1.749635 0.567352 23 8 0 -0.801686 0.808249 -1.255409 24 8 0 1.977156 0.243507 -1.069312 25 8 0 4.295820 0.008767 -0.185596 26 15 0 5.572056 -0.494776 0.705813 27 15 0 2.969323 -0.893043 -0.523934 28 1 0 -6.376910 0.905280 1.990743 29 1 0 -1.759401 -1.398276 -1.856767 30 1 0 2.020803 1.841084 0.253445 31 1 0 0.933009 0.497420 0.717252 32 1 0 0.553469 2.296607 -1.733237 33 1 0 -0.032271 3.150787 0.908564 34 1 0 -1.540725 1.300116 1.222844 35 1 0 -2.595470 1.831240 -1.585391 36 1 0 -6.996758 -3.380872 0.800077 37 1 0 -5.655079 -3.821480 -0.230790 38 1 0 -0.277210 4.519623 -0.875934 39 1 0 -3.684499 2.304041 0.976125 40 1 0 6.256079 1.574514 0.647321 41 1 0 5.426917 -0.787437 2.838109 42 1 0 2.920958 -2.409004 -2.047092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3218901 0.0678387 0.0611750 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3012.1117107109 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94394815 A.U. after 14 cycles Convg = 0.9132D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001958366 RMS 0.000512754 Step number 11 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 6.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00248 0.00652 0.01015 0.01331 Eigenvalues --- 0.01680 0.01938 0.02095 0.02178 0.02226 Eigenvalues --- 0.02259 0.02312 0.02332 0.02371 0.02386 Eigenvalues --- 0.02410 0.02869 0.02897 0.02913 0.03065 Eigenvalues --- 0.03813 0.04208 0.04591 0.05134 0.05281 Eigenvalues --- 0.05318 0.05383 0.05435 0.05479 0.05490 Eigenvalues --- 0.05508 0.05513 0.05713 0.05909 0.06090 Eigenvalues --- 0.06248 0.07289 0.07732 0.09493 0.10493 Eigenvalues --- 0.11574 0.13738 0.13778 0.13901 0.14028 Eigenvalues --- 0.14303 0.14541 0.15172 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16024 Eigenvalues --- 0.16340 0.16635 0.17101 0.17377 0.17738 Eigenvalues --- 0.18973 0.20207 0.21283 0.21462 0.21651 Eigenvalues --- 0.22003 0.22062 0.23634 0.23695 0.24227 Eigenvalues --- 0.24940 0.24986 0.25003 0.25024 0.25973 Eigenvalues --- 0.26122 0.27349 0.28133 0.29646 0.33876 Eigenvalues --- 0.34036 0.34166 0.34220 0.34257 0.34303 Eigenvalues --- 0.38108 0.38602 0.39150 0.39773 0.41113 Eigenvalues --- 0.41853 0.43178 0.44051 0.44649 0.47197 Eigenvalues --- 0.48240 0.50195 0.50940 0.51162 0.51707 Eigenvalues --- 0.52158 0.53132 0.54545 0.55476 0.56793 Eigenvalues --- 0.61139 0.61178 0.62501 0.65263 0.72759 Eigenvalues --- 0.76820 0.77165 0.80809 0.92410 0.93635 Eigenvalues --- 0.96381 0.99290 0.99559 0.99827 1.02078 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.279 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.16871928 RMS(Int)= 0.00588814 Iteration 2 RMS(Cart)= 0.01132229 RMS(Int)= 0.00027767 Iteration 3 RMS(Cart)= 0.00005461 RMS(Int)= 0.00027639 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027639 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52763 -0.00014 0.00000 -0.00001 -0.00001 2.52763 R2 2.53015 0.00008 0.00000 -0.00009 -0.00009 2.53006 R3 2.05362 0.00054 0.00000 0.00037 0.00037 2.05399 R4 2.47890 -0.00033 0.00000 -0.00082 -0.00083 2.47807 R5 2.61998 0.00042 0.00000 0.00068 0.00070 2.62068 R6 2.03875 0.00060 0.00000 0.00103 0.00103 2.03978 R7 2.86963 0.00043 0.00000 0.00445 0.00445 2.87409 R8 2.73087 -0.00027 0.00000 -0.00056 -0.00056 2.73031 R9 2.07256 0.00012 0.00000 0.00045 0.00045 2.07301 R10 2.06811 -0.00002 0.00000 -0.00073 -0.00073 2.06738 R11 2.66654 0.00015 0.00000 0.00003 0.00003 2.66657 R12 2.64103 -0.00013 0.00000 0.00023 0.00022 2.64125 R13 2.60971 0.00056 0.00000 0.00001 -0.00001 2.60969 R14 2.55021 0.00049 0.00000 0.00029 0.00029 2.55050 R15 2.54787 0.00005 0.00000 -0.00008 -0.00008 2.54779 R16 2.54207 0.00022 0.00000 0.00107 0.00107 2.54314 R17 2.60400 0.00140 0.00000 0.00201 0.00203 2.60603 R18 2.93332 -0.00087 0.00000 -0.01063 -0.01099 2.92233 R19 2.72073 0.00031 0.00000 0.00431 0.00399 2.72472 R20 2.07344 -0.00009 0.00000 -0.00116 -0.00116 2.07228 R21 2.90800 0.00065 0.00000 -0.00707 -0.00699 2.90102 R22 2.67756 0.00013 0.00000 0.00366 0.00366 2.68123 R23 2.07612 0.00001 0.00000 -0.00077 -0.00077 2.07535 R24 2.91692 0.00170 0.00000 0.00264 0.00307 2.91999 R25 2.62131 0.00032 0.00000 -0.00066 -0.00066 2.62065 R26 2.09062 -0.00024 0.00000 0.00050 0.00050 2.09112 R27 2.76350 0.00061 0.00000 0.00137 0.00137 2.76488 R28 2.68068 -0.00111 0.00000 0.00202 0.00219 2.68286 R29 2.07554 0.00003 0.00000 -0.00202 -0.00202 2.07351 R30 1.90440 0.00058 0.00000 -0.00009 -0.00009 1.90431 R31 1.90383 0.00056 0.00000 -0.00008 -0.00008 1.90375 R32 1.83096 0.00017 0.00000 0.00018 0.00018 1.83115 R33 1.86552 -0.00008 0.00000 0.00079 0.00079 1.86631 R34 3.04226 -0.00196 0.00000 -0.00709 -0.00709 3.03517 R35 1.83494 0.00074 0.00000 -0.00096 -0.00096 1.83398 R36 3.05843 -0.00137 0.00000 -0.00500 -0.00500 3.05344 R37 1.83532 0.00107 0.00000 -0.00082 -0.00082 1.83450 R38 3.02919 -0.00105 0.00000 -0.00556 -0.00556 3.02363 R39 1.83474 0.00106 0.00000 -0.00065 -0.00065 1.83409 R40 2.77346 0.00045 0.00000 0.00042 0.00042 2.77388 R41 2.78464 0.00044 0.00000 0.00048 0.00048 2.78512 R42 3.03157 -0.00085 0.00000 -0.00616 -0.00616 3.02541 R43 3.09185 -0.00051 0.00000 -0.00264 -0.00264 3.08921 R44 3.09784 -0.00053 0.00000 -0.00177 -0.00177 3.09607 A1 2.24298 -0.00024 0.00000 -0.00045 -0.00048 2.24250 A2 2.01946 0.00008 0.00000 0.00018 0.00013 2.01959 A3 2.02074 0.00016 0.00000 0.00028 0.00023 2.02097 A4 1.98636 0.00034 0.00000 0.00188 0.00190 1.98827 A5 2.19427 -0.00005 0.00000 0.00024 0.00022 2.19449 A6 2.10245 -0.00030 0.00000 -0.00220 -0.00222 2.10023 A7 1.88387 0.00015 0.00000 -0.00151 -0.00150 1.88236 A8 1.92054 0.00010 0.00000 0.00197 0.00197 1.92250 A9 1.93814 0.00001 0.00000 0.00305 0.00305 1.94120 A10 1.89595 -0.00006 0.00000 -0.00016 -0.00016 1.89579 A11 1.91268 -0.00006 0.00000 -0.00160 -0.00160 1.91108 A12 1.91200 -0.00013 0.00000 -0.00182 -0.00182 1.91018 A13 2.02751 0.00000 0.00000 0.00121 0.00121 2.02872 A14 2.31307 0.00003 0.00000 -0.00175 -0.00174 2.31133 A15 1.94260 -0.00004 0.00000 0.00054 0.00053 1.94313 A16 2.13255 -0.00009 0.00000 -0.00098 -0.00098 2.13157 A17 2.07704 0.00022 0.00000 0.00085 0.00084 2.07788 A18 2.07359 -0.00013 0.00000 0.00014 0.00014 2.07373 A19 2.19865 -0.00036 0.00000 -0.00304 -0.00306 2.19559 A20 1.83596 0.00008 0.00000 0.00015 0.00018 1.83614 A21 2.24851 0.00029 0.00000 0.00293 0.00291 2.25142 A22 1.99219 -0.00038 0.00000 -0.00303 -0.00244 1.98975 A23 1.90474 0.00065 0.00000 0.00834 0.00887 1.91361 A24 1.90607 -0.00010 0.00000 -0.00587 -0.00619 1.89987 A25 1.85871 -0.00020 0.00000 -0.00657 -0.00794 1.85078 A26 1.90567 0.00034 0.00000 0.01445 0.01467 1.92034 A27 1.89392 -0.00032 0.00000 -0.00767 -0.00726 1.88666 A28 1.78410 0.00028 0.00000 -0.00362 -0.00499 1.77911 A29 1.93932 -0.00031 0.00000 -0.00169 -0.00139 1.93793 A30 1.96888 -0.00018 0.00000 0.00024 0.00070 1.96958 A31 1.88360 0.00053 0.00000 -0.00103 -0.00068 1.88291 A32 1.93919 -0.00030 0.00000 0.00447 0.00495 1.94414 A33 1.94134 0.00002 0.00000 0.00129 0.00101 1.94235 A34 1.74768 -0.00050 0.00000 -0.00400 -0.00474 1.74294 A35 1.94927 0.00093 0.00000 0.00892 0.00929 1.95857 A36 1.87563 -0.00018 0.00000 -0.00173 -0.00166 1.87397 A37 2.04547 -0.00020 0.00000 -0.00271 -0.00237 2.04310 A38 1.84961 0.00080 0.00000 0.00669 0.00674 1.85635 A39 1.97617 -0.00082 0.00000 -0.00681 -0.00695 1.96923 A40 2.00132 0.00104 0.00000 0.00046 0.00075 2.00207 A41 1.82675 -0.00025 0.00000 0.00713 0.00648 1.83323 A42 1.91452 0.00040 0.00000 0.00400 0.00404 1.91855 A43 1.85944 0.00002 0.00000 0.00384 0.00416 1.86360 A44 1.91030 -0.00080 0.00000 -0.00175 -0.00187 1.90843 A45 1.95032 -0.00041 0.00000 -0.01421 -0.01413 1.93619 A46 2.08231 0.00001 0.00000 0.00041 0.00040 2.08271 A47 2.10017 -0.00006 0.00000 -0.00075 -0.00076 2.09942 A48 2.10070 0.00005 0.00000 0.00036 0.00036 2.10106 A49 2.06621 -0.00006 0.00000 -0.00088 -0.00088 2.06533 A50 1.95393 0.00045 0.00000 0.00238 0.00239 1.95632 A51 1.81373 0.00012 0.00000 -0.00081 -0.00082 1.81291 A52 1.84609 -0.00051 0.00000 -0.00182 -0.00188 1.84421 A53 2.20840 -0.00065 0.00000 -0.01135 -0.01145 2.19695 A54 2.22234 0.00114 0.00000 0.01014 0.00996 2.23229 A55 1.89036 -0.00016 0.00000 0.00064 0.00064 1.89100 A56 1.86858 -0.00180 0.00000 -0.01440 -0.01440 1.85419 A57 1.97120 0.00017 0.00000 0.00482 0.00482 1.97602 A58 1.92513 0.00001 0.00000 -0.00214 -0.00214 1.92299 A59 1.93484 0.00005 0.00000 -0.00178 -0.00178 1.93306 A60 1.91167 0.00070 0.00000 0.00892 0.00642 1.91809 A61 2.07550 0.00067 0.00000 0.00235 0.00235 2.07785 A62 2.18258 0.00161 0.00000 -0.01314 -0.01314 2.16944 A63 1.84265 0.00006 0.00000 -0.00089 -0.00089 1.84176 A64 1.98951 -0.00026 0.00000 -0.00109 -0.00110 1.98841 A65 1.74902 0.00003 0.00000 0.00090 0.00090 1.74992 A66 2.04474 -0.00009 0.00000 -0.00274 -0.00275 2.04199 A67 1.73576 0.00008 0.00000 0.00235 0.00235 1.73812 A68 2.06039 0.00023 0.00000 0.00208 0.00208 2.06247 A69 2.05796 0.00004 0.00000 -0.00069 -0.00069 2.05727 A70 1.77946 0.00003 0.00000 0.00105 0.00105 1.78051 A71 1.75402 0.00018 0.00000 0.00299 0.00299 1.75700 A72 2.04330 -0.00021 0.00000 -0.00137 -0.00137 2.04194 A73 2.02607 -0.00008 0.00000 -0.00170 -0.00170 2.02437 A74 1.75267 0.00009 0.00000 0.00060 0.00059 1.75327 D1 0.00584 -0.00017 0.00000 0.00235 0.00234 0.00817 D2 -3.13523 -0.00011 0.00000 -0.01544 -0.01545 3.13250 D3 0.00212 -0.00001 0.00000 -0.00806 -0.00808 -0.00596 D4 -3.14000 -0.00008 0.00000 0.00974 0.00972 -3.13028 D5 0.00262 0.00053 0.00000 0.00786 0.00785 0.01047 D6 3.12810 0.00015 0.00000 0.00208 0.00200 3.13010 D7 -0.00654 -0.00059 0.00000 -0.00884 -0.00882 -0.01536 D8 -3.03391 -0.00049 0.00000 0.01736 0.01713 -3.01678 D9 -3.13296 -0.00023 0.00000 -0.00342 -0.00334 -3.13630 D10 0.12286 -0.00013 0.00000 0.02278 0.02261 0.14547 D11 -3.07641 -0.00010 0.00000 -0.02516 -0.02565 -3.10206 D12 1.12974 -0.00006 0.00000 -0.02074 -0.02021 1.10953 D13 -0.93806 0.00001 0.00000 -0.01292 -0.01296 -0.95102 D14 -1.01011 -0.00003 0.00000 -0.02513 -0.02562 -1.03572 D15 -3.08714 0.00001 0.00000 -0.02071 -0.02018 -3.10732 D16 1.12825 0.00007 0.00000 -0.01289 -0.01293 1.11531 D17 1.10988 -0.00011 0.00000 -0.02407 -0.02455 1.08533 D18 -0.96715 -0.00007 0.00000 -0.01964 -0.01911 -0.98626 D19 -3.03495 -0.00001 0.00000 -0.01182 -0.01187 -3.04681 D20 -2.86680 0.00004 0.00000 0.02251 0.02251 -2.84429 D21 1.33441 -0.00012 0.00000 0.02110 0.02110 1.35551 D22 -0.75397 0.00010 0.00000 0.02435 0.02435 -0.72962 D23 -3.13832 0.00003 0.00000 -0.00021 -0.00021 -3.13853 D24 0.00195 0.00008 0.00000 -0.00065 -0.00063 0.00131 D25 0.00600 -0.00011 0.00000 -0.00255 -0.00253 0.00348 D26 -3.13692 -0.00005 0.00000 -0.00299 -0.00295 -3.13987 D27 0.00677 -0.00030 0.00000 -0.00608 -0.00610 0.00066 D28 3.13752 -0.00018 0.00000 -0.00304 -0.00303 3.13448 D29 -3.13698 -0.00019 0.00000 -0.00423 -0.00427 -3.14125 D30 -0.00623 -0.00008 0.00000 -0.00119 -0.00120 -0.00743 D31 3.14130 -0.00014 0.00000 -0.00170 -0.00170 3.13961 D32 0.00234 -0.00027 0.00000 -0.00395 -0.00393 -0.00159 D33 -3.14003 0.00003 0.00000 -0.00232 -0.00232 3.14084 D34 -0.00267 0.00005 0.00000 0.00274 0.00274 0.00007 D35 0.00289 -0.00003 0.00000 -0.00189 -0.00189 0.00100 D36 3.14025 -0.00000 0.00000 0.00317 0.00316 -3.13977 D37 -0.00757 0.00012 0.00000 0.00237 0.00238 -0.00519 D38 3.13274 0.00018 0.00000 0.00195 0.00197 3.13471 D39 -0.00855 0.00026 0.00000 0.00982 0.00985 0.00129 D40 -3.13671 0.00012 0.00000 0.00608 0.00607 -3.13065 D41 0.00731 0.00037 0.00000 0.00558 0.00557 0.01289 D42 3.03347 0.00011 0.00000 -0.02276 -0.02297 3.01051 D43 3.13764 0.00049 0.00000 0.00870 0.00873 -3.13682 D44 -0.11938 0.00023 0.00000 -0.01965 -0.01981 -0.13920 D45 -1.74807 0.00028 0.00000 0.08848 0.08839 -1.65967 D46 2.52959 -0.00034 0.00000 0.09228 0.09237 2.62196 D47 0.33575 0.00001 0.00000 0.09172 0.09159 0.42734 D48 0.35485 0.00073 0.00000 0.09253 0.09253 0.44737 D49 -1.65068 0.00010 0.00000 0.09633 0.09650 -1.55418 D50 2.43867 0.00046 0.00000 0.09577 0.09572 2.53439 D51 2.39655 0.00042 0.00000 0.08733 0.08708 2.48363 D52 0.39102 -0.00020 0.00000 0.09113 0.09106 0.48208 D53 -1.80282 0.00015 0.00000 0.09057 0.09028 -1.71254 D54 2.25559 -0.00078 0.00000 -0.11239 -0.11237 2.14322 D55 0.09729 -0.00058 0.00000 -0.10959 -0.10971 -0.01242 D56 -1.95222 -0.00071 0.00000 -0.11912 -0.11900 -2.07121 D57 -0.62633 -0.00020 0.00000 -0.04357 -0.04335 -0.66968 D58 -2.80453 -0.00012 0.00000 -0.04233 -0.04223 -2.84675 D59 1.30133 0.00041 0.00000 -0.03840 -0.03840 1.26292 D60 1.41958 -0.00020 0.00000 -0.04762 -0.04756 1.37202 D61 -0.75861 -0.00013 0.00000 -0.04638 -0.04643 -0.80504 D62 -2.93595 0.00041 0.00000 -0.04245 -0.04261 -2.97856 D63 -2.73090 -0.00001 0.00000 -0.04390 -0.04365 -2.77455 D64 1.37409 0.00007 0.00000 -0.04266 -0.04252 1.33157 D65 -0.80324 0.00060 0.00000 -0.03874 -0.03870 -0.84194 D66 -1.37619 0.00050 0.00000 0.00562 0.00500 -1.37119 D67 2.96429 0.00004 0.00000 0.01130 0.01195 2.97624 D68 0.83291 0.00005 0.00000 0.00563 0.00562 0.83852 D69 2.74176 0.00003 0.00000 -0.01227 -0.01242 2.72934 D70 0.71094 -0.00037 0.00000 -0.02177 -0.02208 0.68886 D71 -1.38393 0.00006 0.00000 -0.01109 -0.01115 -1.39508 D72 -1.43094 0.00073 0.00000 -0.00546 -0.00549 -1.43643 D73 2.82143 0.00033 0.00000 -0.01495 -0.01516 2.80627 D74 0.72655 0.00076 0.00000 -0.00428 -0.00422 0.72233 D75 0.79377 0.00017 0.00000 -0.01092 -0.01086 0.78292 D76 -1.23704 -0.00023 0.00000 -0.02042 -0.02052 -1.25756 D77 2.95127 0.00019 0.00000 -0.00975 -0.00959 2.94168 D78 2.97958 0.00112 0.00000 0.09890 0.09867 3.07824 D79 0.97838 0.00121 0.00000 0.09930 0.09955 1.07792 D80 -1.18348 0.00099 0.00000 0.09834 0.09833 -1.08515 D81 -2.44826 0.00038 0.00000 -0.09295 -0.09276 -2.54103 D82 0.83171 0.00065 0.00000 -0.06000 -0.05982 0.77189 D83 -0.43631 0.00065 0.00000 -0.08145 -0.08166 -0.51797 D84 2.84366 0.00092 0.00000 -0.04850 -0.04871 2.79495 D85 1.67518 -0.00028 0.00000 -0.09719 -0.09717 1.57801 D86 -1.32803 -0.00002 0.00000 -0.06425 -0.06423 -1.39226 D87 -0.51377 0.00048 0.00000 0.08291 0.08324 -0.43053 D88 -2.64049 -0.00060 0.00000 0.07684 0.07693 -2.56356 D89 1.55700 0.00060 0.00000 0.08462 0.08458 1.64158 D90 -0.81267 -0.00023 0.00000 -0.00904 -0.00904 -0.82171 D91 -3.08143 0.00004 0.00000 -0.00389 -0.00389 -3.08532 D92 0.98347 -0.00012 0.00000 -0.00646 -0.00645 0.97701 D93 -1.76363 -0.00081 0.00000 -0.06928 -0.06928 -1.83291 D94 0.47255 -0.00118 0.00000 -0.07361 -0.07361 0.39894 D95 2.71362 -0.00088 0.00000 -0.07079 -0.07079 2.64282 D96 0.55415 -0.00089 0.00000 -0.05446 -0.05446 0.49969 D97 -1.70937 -0.00067 0.00000 -0.05304 -0.05304 -1.76241 D98 2.77375 -0.00082 0.00000 -0.05470 -0.05470 2.71905 D99 3.11244 -0.00064 0.00000 -0.05204 -0.05204 3.06040 D100 0.83982 -0.00057 0.00000 -0.05104 -0.05104 0.78878 D101 -1.36961 -0.00042 0.00000 -0.04850 -0.04850 -1.41811 D102 2.95657 -0.00080 0.00000 -0.07679 -0.07679 2.87978 D103 -1.44422 -0.00071 0.00000 -0.07694 -0.07694 -1.52115 D104 0.78641 -0.00062 0.00000 -0.07729 -0.07729 0.70912 D105 -1.56117 -0.00044 0.00000 -0.04233 -0.04232 -1.60349 D106 0.67940 -0.00030 0.00000 -0.04197 -0.04197 0.63743 D107 2.90030 -0.00054 0.00000 -0.04427 -0.04427 2.85603 Item Value Threshold Converged? Maximum Force 0.001958 0.002500 YES RMS Force 0.000513 0.001667 YES Maximum Displacement 0.743804 0.010000 NO RMS Displacement 0.174266 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362602 0.000000 3 C 7.129509 4.694783 0.000000 4 C 2.668934 2.120165 6.186275 0.000000 5 C 2.306212 3.516579 7.438647 1.411086 0.000000 6 C 2.226816 2.204046 5.364285 1.397688 2.385061 7 C 6.514359 4.157046 1.520901 5.674787 6.969136 8 C 5.945950 4.729818 2.572581 5.770156 6.904781 9 C 4.416294 3.791099 3.274160 4.414215 5.450637 10 C 4.435831 2.538124 3.441071 3.637632 4.888538 11 N 3.536201 4.278761 8.441008 2.416310 1.349668 12 N 1.337562 4.436807 7.838534 2.378380 1.348232 13 N 1.338849 3.525909 5.909974 2.442358 2.814093 14 N 4.029425 1.311339 5.845402 1.380991 2.554956 15 N 3.567791 1.386803 4.266725 2.205961 3.524364 16 O 6.435191 5.385975 3.745761 6.408075 7.518181 17 O 3.981581 4.637556 4.585169 4.749809 5.528633 18 O 12.230355 9.530283 5.429187 11.098944 12.277808 19 O 10.459661 8.396961 4.514681 9.600662 10.619812 20 O 9.639559 5.945390 3.864124 7.778204 9.043468 21 O 11.586690 8.723474 5.620294 10.161787 11.237084 22 O 8.107777 5.338970 3.132445 6.655353 7.738149 23 O 5.677546 2.769232 2.422059 4.446906 5.805842 24 O 7.963865 4.795661 1.444816 6.569177 7.887129 25 O 9.947709 7.046593 3.214262 8.663290 9.880807 26 P 11.037040 8.360758 4.631726 9.827075 10.952072 27 P 8.721594 5.555966 2.626240 7.199980 8.426423 28 H 1.086923 5.396054 7.770477 3.755579 3.269447 29 H 5.421443 1.079405 4.359344 3.174948 4.549311 30 H 7.885943 5.763902 1.096990 7.173720 8.384196 31 H 6.496604 4.400455 1.094008 5.634101 6.793432 32 H 7.409588 4.808471 2.143283 6.484040 7.817254 33 H 6.446537 5.587252 2.666747 6.500070 7.554817 34 H 4.318509 3.768096 3.034690 4.259070 5.235643 35 H 4.710342 3.052416 4.235703 4.059906 5.246536 36 H 3.841721 5.265848 9.327233 3.320704 2.041952 37 H 4.352727 4.090622 8.412928 2.628406 2.051339 38 H 7.383792 6.186240 3.895230 7.325211 8.461047 39 H 3.004463 4.342765 5.146321 4.053222 4.676737 40 H 12.041452 9.520019 5.150302 11.070423 12.259311 41 H 10.859915 8.945400 5.333479 10.028511 10.968932 42 H 9.380579 5.558126 4.319294 7.345987 8.570536 6 7 8 9 10 6 C 0.000000 7 C 4.701709 0.000000 8 C 4.544125 1.546431 0.000000 9 C 3.115196 2.393759 1.535152 0.000000 10 C 2.553708 2.342638 2.357318 1.545191 0.000000 11 N 3.645378 8.060352 8.135353 6.719474 6.049380 12 N 2.684781 7.314087 6.961969 5.436450 5.197423 13 N 1.345771 5.204538 4.637130 3.112807 3.130320 14 N 2.294571 5.412943 5.871974 4.750406 3.656263 15 N 1.379053 3.524709 3.686889 2.533466 1.463110 16 O 5.143135 2.445340 1.418844 2.389040 2.885582 17 O 3.352920 3.649095 2.426907 1.386787 2.502102 18 O 10.544845 6.745007 7.671052 8.608090 8.843488 19 O 9.046787 6.010561 6.685608 7.297997 7.766876 20 O 7.600948 4.818202 6.274100 6.725083 6.202873 21 O 9.905476 7.056824 8.147392 8.683229 8.709671 22 O 6.407072 4.437704 5.495512 5.602698 5.508659 23 O 3.634930 1.441861 2.388039 2.354024 1.419711 24 O 5.995836 2.397473 3.806935 4.430312 4.158619 25 O 8.152420 4.574452 5.696737 6.458561 6.507619 26 P 9.378241 6.078994 7.061529 7.760395 7.941359 27 P 6.832655 3.893181 5.175039 5.625932 5.418396 28 H 3.213370 7.141759 6.371349 4.881642 5.154852 29 H 3.227227 3.884648 4.777871 4.160121 2.805069 30 H 6.267404 2.160108 2.821868 3.828523 4.283722 31 H 4.863091 2.171312 2.858916 3.090452 3.408604 32 H 5.548770 1.096604 2.180718 3.283512 3.055692 33 H 5.261885 2.217309 1.098229 2.189208 3.333315 34 H 3.088645 2.685477 2.143714 1.106573 2.139026 35 H 3.000782 2.895950 2.750942 2.178803 1.097255 36 H 4.426934 8.954552 8.935844 7.476131 6.912300 37 H 4.002647 8.085898 8.347903 7.020389 6.185800 38 H 6.079791 2.756140 1.953867 3.232703 3.744447 39 H 2.679921 4.283228 3.262133 1.914280 2.674942 40 H 10.403842 6.391262 7.190340 8.234144 8.579724 41 H 9.546867 6.841427 7.474719 7.973050 8.464915 42 H 7.336760 5.170803 6.625675 6.874415 6.212952 11 12 13 14 15 11 N 0.000000 12 N 2.322389 0.000000 13 N 4.162994 2.410496 0.000000 14 N 3.063125 3.717003 3.588287 0.000000 15 N 4.621818 4.041687 2.459394 2.262190 0.000000 16 O 8.772115 7.510546 5.135513 6.538373 4.324272 17 O 6.868081 5.198161 2.802916 5.398783 3.259343 18 O 13.040753 12.794787 11.136517 10.509710 9.489049 19 O 11.393661 11.010111 9.500326 9.227727 8.224417 20 O 9.590951 9.897216 8.601287 6.826973 6.428363 21 O 11.783152 11.903461 10.654476 9.464829 8.960812 22 O 8.361829 8.401014 7.200823 6.050943 5.538759 23 O 6.828137 6.310762 4.410007 4.058285 2.314167 24 O 8.732322 8.497713 6.781543 5.930335 4.775482 25 O 10.644807 10.460617 8.844399 8.038283 7.061311 26 P 11.650427 11.507337 10.018558 9.238304 8.395689 27 P 9.120606 9.112523 7.665662 6.486544 5.741530 28 H 4.378435 2.057196 2.059204 5.115328 4.486583 29 H 5.192656 5.512918 4.508840 2.130279 2.144844 30 H 9.426149 8.684928 6.664044 6.910032 5.235124 31 H 7.777917 7.159121 5.370198 5.403924 3.945385 32 H 8.880539 8.204421 6.083038 6.110194 4.303503 33 H 8.796265 7.513712 5.206137 6.674283 4.533599 34 H 6.454919 5.247596 3.134027 4.607479 2.643264 35 H 6.400905 5.499810 3.447056 4.105798 2.099588 36 H 1.007719 2.511457 4.717215 4.067825 5.515508 37 H 1.007419 3.239668 4.772249 2.786241 4.728583 38 H 9.704909 8.466415 6.086142 7.384322 5.200941 39 H 6.025594 4.246320 1.884551 4.892211 2.970221 40 H 13.105190 12.697457 10.909702 10.560660 9.348601 41 H 11.680389 11.351398 9.983173 9.679548 8.811269 42 H 9.005500 9.512583 8.422919 6.307680 6.222561 16 17 18 19 20 16 O 0.000000 17 O 2.700865 0.000000 18 O 8.597761 9.807298 0.000000 19 O 7.882480 8.418925 2.565113 0.000000 20 O 7.214120 8.111557 4.501036 4.630780 0.000000 21 O 9.291665 9.971246 2.578134 2.630377 3.584724 22 O 6.776311 6.905889 4.792112 3.432975 2.633859 23 O 3.104161 3.616212 7.647789 6.820194 4.869881 24 O 4.789672 5.796192 4.897552 4.441176 2.487937 25 O 6.731732 7.755125 2.487496 2.482541 2.492992 26 P 8.161612 9.006731 1.606142 1.615809 3.548312 27 P 6.288981 6.989967 4.068314 3.485497 1.600037 28 H 6.779370 4.173652 12.845372 11.000357 10.514529 29 H 5.413184 5.188219 8.927644 8.042535 5.115373 30 H 3.893987 4.994639 4.857716 4.038758 4.313171 31 H 4.215483 4.378373 5.767317 4.373888 4.153987 32 H 2.511667 4.393590 6.691695 6.374096 4.854826 33 H 2.085827 2.850222 7.267103 6.156654 6.521395 34 H 3.323928 2.082890 8.172248 6.609957 6.382098 35 H 2.708584 2.679608 9.587880 8.684400 6.915521 36 H 9.556521 7.498729 13.905825 12.170211 10.539483 37 H 9.009323 7.336826 12.829792 11.297563 9.163827 38 H 0.969002 3.569342 8.266892 7.766733 7.286812 39 H 3.602092 0.987609 10.413537 8.897400 8.457799 40 H 8.046832 9.369382 0.970501 2.681507 4.895578 41 H 8.717623 9.061631 3.102115 0.970774 5.224718 42 H 7.587880 8.253183 5.347377 5.250818 0.970560 21 22 23 24 25 21 O 0.000000 22 O 3.522394 0.000000 23 O 7.540287 4.529768 0.000000 24 O 4.842708 2.622459 2.840425 0.000000 25 O 2.663221 2.640551 5.280160 2.489843 0.000000 26 P 1.467875 3.313269 6.788686 4.062711 1.634738 27 P 3.378878 1.473821 4.188902 1.600979 1.638368 28 H 12.305681 8.880748 6.451985 8.724179 10.641010 29 H 8.141625 4.935073 2.498726 4.172422 6.444996 30 H 5.492264 3.611749 3.373566 2.074375 3.003062 31 H 5.601272 2.693592 2.668957 2.083133 3.543331 32 H 7.260132 5.021096 2.064902 2.585415 4.666308 33 H 7.911967 5.508441 3.297125 4.055771 5.520698 34 H 8.044796 4.885011 2.657387 4.214840 6.025809 35 H 9.596685 6.495130 2.081538 4.885991 7.293669 36 H 12.613469 9.210335 7.758894 9.671768 11.537761 37 H 11.464090 8.119868 6.788564 8.536435 10.423055 38 H 9.219577 7.019865 3.699455 4.883554 6.602880 39 H 10.362729 7.133192 3.960955 6.275820 8.278357 40 H 3.415083 5.065508 7.434039 4.819163 2.641202 41 H 2.682057 3.843277 7.572465 5.257336 3.309013 42 H 4.062117 2.716285 4.955174 3.000514 3.336429 26 27 28 29 30 26 P 0.000000 27 P 2.893990 0.000000 28 H 11.691156 9.506653 0.000000 29 H 7.815785 4.939001 6.438433 0.000000 30 H 4.294829 3.005942 8.429264 5.447186 0.000000 31 H 4.735012 2.750460 7.132269 4.249530 1.788654 32 H 6.243119 4.178533 8.035561 4.366835 2.504835 33 H 6.728661 5.251565 6.761829 5.656620 2.530940 34 H 7.189966 5.152898 4.814150 4.181521 3.615255 35 H 8.792559 6.263162 5.363770 3.275231 4.993199 36 H 12.494844 10.031756 4.492772 6.195877 10.285193 37 H 11.426258 8.846654 5.272245 4.862679 9.442137 38 H 8.008467 6.383444 7.702691 6.101817 3.806536 39 H 9.497890 7.370728 3.202559 5.067816 5.675174 40 H 2.179581 4.277080 12.602691 8.957051 4.422319 41 H 2.153005 4.158160 11.384075 8.635721 4.921157 42 H 4.258510 2.145413 10.306956 4.719803 4.935386 31 32 33 34 35 31 H 0.000000 32 H 3.063162 0.000000 33 H 2.857812 2.809883 0.000000 34 H 2.497627 3.739301 2.420244 0.000000 35 H 4.379995 3.293546 3.812921 3.052059 0.000000 36 H 8.623052 9.798310 9.554428 7.194246 7.239024 37 H 7.792820 8.852574 9.052867 6.750207 6.553650 38 H 4.528933 2.525665 2.267138 4.049216 3.584122 39 H 4.790332 5.096010 3.718825 2.326799 2.883244 40 H 5.568473 6.295449 6.711237 7.862783 9.278902 41 H 5.059009 7.269668 6.924560 7.201114 9.425400 42 H 4.450009 5.304920 6.963505 6.494510 6.940185 36 37 38 39 40 36 H 0.000000 37 H 1.748508 0.000000 38 H 10.501688 9.914576 0.000000 39 H 6.601382 6.567867 4.509194 0.000000 40 H 13.967687 12.954891 7.643980 10.038508 0.000000 41 H 12.415123 11.582669 8.641911 9.478633 3.363170 42 H 9.949133 8.508597 7.768510 8.492816 5.793630 41 42 41 H 0.000000 42 H 5.743632 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.548288 -0.047880 1.599238 2 6 0 -2.614738 -1.066063 -1.465055 3 6 0 1.261319 1.204649 -0.100858 4 6 0 -4.296873 -1.507103 -0.252204 5 6 0 -5.415664 -2.031079 0.429645 6 6 0 -3.908608 -0.211847 0.101480 7 6 0 0.156322 1.964456 -0.818363 8 6 0 -0.631614 2.936210 0.090647 9 6 0 -1.835559 2.078266 0.504338 10 6 0 -2.100269 1.335401 -0.824456 11 7 0 -5.890003 -3.270604 0.184319 12 7 0 -6.031271 -1.271669 1.358114 13 7 0 -4.504886 0.564061 1.025342 14 7 0 -3.475752 -2.027539 -1.233043 15 7 0 -2.808340 0.062855 -0.683207 16 8 0 -1.119711 4.043653 -0.649928 17 8 0 -2.872730 2.842731 1.017221 18 8 0 6.612676 0.431032 0.389621 19 8 0 4.893729 -0.187880 2.190170 20 8 0 3.294083 -1.512907 -1.948617 21 8 0 5.820835 -2.017653 0.543571 22 8 0 2.314532 -1.685610 0.490208 23 8 0 -0.812589 1.032816 -1.340112 24 8 0 1.940074 0.383542 -1.076854 25 8 0 4.235837 -0.009636 -0.196966 26 15 0 5.439976 -0.612352 0.729938 27 15 0 2.863400 -0.822544 -0.570927 28 1 0 -6.081999 0.530482 2.348938 29 1 0 -1.800203 -1.106322 -2.172181 30 1 0 1.985167 1.907508 0.329746 31 1 0 0.854929 0.569259 0.691595 32 1 0 0.592742 2.510842 -1.663076 33 1 0 -0.054392 3.264683 0.965305 34 1 0 -1.468907 1.317307 1.219189 35 1 0 -2.655175 1.985720 -1.512304 36 1 0 -6.691711 -3.602697 0.696643 37 1 0 -5.446083 -3.857550 -0.503665 38 1 0 -0.389286 4.665849 -0.785264 39 1 0 -3.614883 2.216348 1.196730 40 1 0 6.366413 1.353510 0.563578 41 1 0 5.210839 -0.813592 2.861235 42 1 0 2.763604 -2.308392 -2.115302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3010842 0.0712219 0.0638305 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3026.3301483107 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94482976 A.U. after 13 cycles Convg = 0.4771D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003087292 RMS 0.000422910 Step number 12 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 5.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00243 0.00259 0.00494 0.01021 0.01321 Eigenvalues --- 0.01669 0.01978 0.02096 0.02172 0.02227 Eigenvalues --- 0.02303 0.02327 0.02343 0.02358 0.02383 Eigenvalues --- 0.02429 0.02683 0.02897 0.02906 0.03054 Eigenvalues --- 0.03738 0.04188 0.04455 0.05148 0.05298 Eigenvalues --- 0.05320 0.05348 0.05431 0.05465 0.05495 Eigenvalues --- 0.05508 0.05545 0.05698 0.05876 0.06075 Eigenvalues --- 0.06226 0.07326 0.07713 0.09324 0.10415 Eigenvalues --- 0.11578 0.13660 0.13773 0.13834 0.14035 Eigenvalues --- 0.14315 0.14531 0.15195 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16021 Eigenvalues --- 0.16273 0.16616 0.16937 0.17384 0.17744 Eigenvalues --- 0.18785 0.20230 0.21293 0.21473 0.21661 Eigenvalues --- 0.21998 0.22069 0.23592 0.23622 0.24128 Eigenvalues --- 0.24904 0.24984 0.25008 0.25068 0.25876 Eigenvalues --- 0.26035 0.27278 0.28119 0.29174 0.33881 Eigenvalues --- 0.34037 0.34166 0.34215 0.34265 0.34313 Eigenvalues --- 0.38123 0.38617 0.39218 0.39813 0.41160 Eigenvalues --- 0.41908 0.43177 0.44046 0.44618 0.47187 Eigenvalues --- 0.48567 0.50208 0.50937 0.51158 0.51710 Eigenvalues --- 0.52224 0.53130 0.54606 0.55481 0.56714 Eigenvalues --- 0.61139 0.61697 0.62485 0.65227 0.73749 Eigenvalues --- 0.76811 0.77167 0.80246 0.92447 0.93636 Eigenvalues --- 0.96322 0.99283 0.99535 0.99796 1.02016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.586 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.35355 -0.35355 Cosine: 0.586 > 0.500 Length: 1.699 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.09731490 RMS(Int)= 0.00155511 Iteration 2 RMS(Cart)= 0.00318110 RMS(Int)= 0.00024277 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00024276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024276 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52763 -0.00006 -0.00000 -0.00023 -0.00020 2.52742 R2 2.53006 -0.00010 -0.00003 0.00017 0.00016 2.53022 R3 2.05399 0.00041 0.00013 0.00101 0.00114 2.05513 R4 2.47807 -0.00015 -0.00029 -0.00051 -0.00080 2.47727 R5 2.62068 0.00019 0.00025 0.00031 0.00056 2.62124 R6 2.03978 0.00041 0.00037 0.00111 0.00147 2.04125 R7 2.87409 0.00013 0.00157 0.00208 0.00366 2.87774 R8 2.73031 -0.00027 -0.00020 -0.00139 -0.00159 2.72872 R9 2.07301 0.00004 0.00016 0.00035 0.00051 2.07352 R10 2.06738 0.00010 -0.00026 -0.00002 -0.00028 2.06710 R11 2.66657 0.00003 0.00001 0.00023 0.00022 2.66678 R12 2.64125 -0.00016 0.00008 -0.00026 -0.00021 2.64103 R13 2.60969 0.00083 -0.00000 0.00161 0.00160 2.61130 R14 2.55050 0.00042 0.00010 0.00079 0.00089 2.55139 R15 2.54779 -0.00006 -0.00003 -0.00003 -0.00006 2.54773 R16 2.54314 -0.00009 0.00038 0.00054 0.00091 2.54405 R17 2.60603 0.00056 0.00072 0.00185 0.00257 2.60861 R18 2.92233 0.00007 -0.00389 -0.00132 -0.00523 2.91710 R19 2.72472 -0.00024 0.00141 -0.00038 0.00089 2.72561 R20 2.07228 0.00009 -0.00041 -0.00007 -0.00048 2.07180 R21 2.90102 0.00087 -0.00247 0.00324 0.00087 2.90189 R22 2.68123 -0.00074 0.00130 -0.00135 -0.00005 2.68117 R23 2.07535 0.00026 -0.00027 0.00068 0.00041 2.07576 R24 2.91999 0.00031 0.00108 0.00240 0.00359 2.92358 R25 2.62065 0.00100 -0.00023 0.00303 0.00279 2.62344 R26 2.09112 -0.00076 0.00018 -0.00269 -0.00251 2.08861 R27 2.76488 0.00018 0.00049 0.00092 0.00141 2.76629 R28 2.68286 -0.00048 0.00077 -0.00116 -0.00045 2.68242 R29 2.07351 0.00017 -0.00072 -0.00025 -0.00096 2.07255 R30 1.90431 0.00059 -0.00003 0.00077 0.00073 1.90505 R31 1.90375 0.00061 -0.00003 0.00078 0.00075 1.90450 R32 1.83115 0.00007 0.00007 0.00023 0.00030 1.83145 R33 1.86631 -0.00051 0.00028 -0.00119 -0.00091 1.86540 R34 3.03517 0.00035 -0.00251 -0.00241 -0.00492 3.03025 R35 1.83398 0.00121 -0.00034 0.00103 0.00069 1.83467 R36 3.05344 0.00062 -0.00177 -0.00165 -0.00342 3.05002 R37 1.83450 0.00143 -0.00029 0.00143 0.00114 1.83564 R38 3.02363 0.00091 -0.00197 -0.00129 -0.00326 3.02037 R39 1.83409 0.00137 -0.00023 0.00143 0.00120 1.83529 R40 2.77388 0.00045 0.00015 0.00050 0.00065 2.77453 R41 2.78512 0.00050 0.00017 0.00054 0.00071 2.78583 R42 3.02541 0.00097 -0.00218 -0.00114 -0.00331 3.02210 R43 3.08921 0.00092 -0.00094 -0.00065 -0.00158 3.08762 R44 3.09607 0.00053 -0.00063 -0.00096 -0.00159 3.09448 A1 2.24250 0.00011 -0.00017 0.00015 -0.00026 2.24225 A2 2.01959 -0.00008 0.00005 -0.00040 -0.00066 2.01893 A3 2.02097 -0.00002 0.00008 0.00095 0.00073 2.02170 A4 1.98827 -0.00003 0.00067 0.00031 0.00099 1.98926 A5 2.19449 0.00004 0.00008 0.00055 0.00062 2.19510 A6 2.10023 -0.00001 -0.00078 -0.00084 -0.00163 2.09860 A7 1.88236 -0.00020 -0.00053 -0.00140 -0.00193 1.88043 A8 1.92250 -0.00005 0.00070 0.00068 0.00137 1.92388 A9 1.94120 0.00030 0.00108 0.00306 0.00413 1.94533 A10 1.89579 0.00008 -0.00006 0.00011 0.00005 1.89584 A11 1.91108 -0.00000 -0.00057 -0.00069 -0.00125 1.90983 A12 1.91018 -0.00013 -0.00064 -0.00180 -0.00245 1.90772 A13 2.02872 -0.00016 0.00043 -0.00053 -0.00014 2.02858 A14 2.31133 0.00026 -0.00062 0.00111 0.00052 2.31185 A15 1.94313 -0.00010 0.00019 -0.00058 -0.00039 1.94274 A16 2.13157 0.00012 -0.00035 0.00029 -0.00005 2.13152 A17 2.07788 -0.00003 0.00030 0.00034 0.00062 2.07851 A18 2.07373 -0.00009 0.00005 -0.00063 -0.00057 2.07316 A19 2.19559 0.00032 -0.00108 0.00051 -0.00059 2.19501 A20 1.83614 -0.00002 0.00006 0.00033 0.00040 1.83654 A21 2.25142 -0.00030 0.00103 -0.00087 0.00017 2.25158 A22 1.98975 -0.00008 -0.00086 -0.00115 -0.00156 1.98819 A23 1.91361 0.00007 0.00314 0.00295 0.00645 1.92006 A24 1.89987 0.00009 -0.00219 -0.00321 -0.00562 1.89425 A25 1.85078 0.00006 -0.00281 0.00336 -0.00041 1.85037 A26 1.92034 -0.00004 0.00519 0.00241 0.00771 1.92805 A27 1.88666 -0.00011 -0.00257 -0.00441 -0.00668 1.87998 A28 1.77911 -0.00021 -0.00177 0.00471 0.00205 1.78116 A29 1.93793 -0.00003 -0.00049 0.00159 0.00125 1.93917 A30 1.96958 0.00018 0.00025 -0.00378 -0.00319 1.96639 A31 1.88291 0.00021 -0.00024 0.00133 0.00130 1.88422 A32 1.94414 -0.00003 0.00175 -0.00126 0.00083 1.94497 A33 1.94235 -0.00011 0.00036 -0.00187 -0.00170 1.94064 A34 1.74294 -0.00015 -0.00168 0.01020 0.00767 1.75060 A35 1.95857 0.00066 0.00329 0.00656 0.01031 1.96887 A36 1.87397 0.00002 -0.00059 0.00180 0.00128 1.87524 A37 2.04310 -0.00048 -0.00084 -0.01230 -0.01280 2.03030 A38 1.85635 0.00035 0.00238 0.00536 0.00773 1.86408 A39 1.96923 -0.00034 -0.00246 -0.00870 -0.01134 1.95789 A40 2.00207 -0.00058 0.00026 -0.00579 -0.00525 1.99682 A41 1.83323 0.00005 0.00229 0.01156 0.01288 1.84611 A42 1.91855 0.00028 0.00143 -0.00233 -0.00079 1.91777 A43 1.86360 0.00057 0.00147 0.00777 0.00969 1.87329 A44 1.90843 -0.00011 -0.00066 -0.00444 -0.00528 1.90315 A45 1.93619 -0.00020 -0.00500 -0.00615 -0.01096 1.92523 A46 2.08271 -0.00006 0.00014 -0.00035 -0.00021 2.08249 A47 2.09942 0.00005 -0.00027 0.00014 -0.00013 2.09928 A48 2.10106 0.00001 0.00013 0.00021 0.00033 2.10139 A49 2.06533 0.00002 -0.00031 0.00001 -0.00026 2.06507 A50 1.95632 -0.00025 0.00084 -0.00036 0.00053 1.95685 A51 1.81291 0.00008 -0.00029 0.00040 0.00009 1.81300 A52 1.84421 0.00006 -0.00067 -0.00050 -0.00120 1.84301 A53 2.19695 0.00065 -0.00405 0.00172 -0.00237 2.19458 A54 2.23229 -0.00070 0.00352 -0.00005 0.00341 2.23570 A55 1.89100 -0.00032 0.00023 -0.00220 -0.00197 1.88903 A56 1.85419 -0.00082 -0.00509 -0.00852 -0.01361 1.84058 A57 1.97602 0.00022 0.00170 0.00268 0.00438 1.98041 A58 1.92299 -0.00004 -0.00076 -0.00133 -0.00209 1.92090 A59 1.93306 0.00000 -0.00063 -0.00083 -0.00146 1.93160 A60 1.91809 0.00031 0.00227 0.00569 0.00561 1.92369 A61 2.07785 0.00049 0.00083 0.00353 0.00436 2.08221 A62 2.16944 0.00309 -0.00465 0.01182 0.00717 2.17661 A63 1.84176 0.00018 -0.00032 0.00085 0.00053 1.84229 A64 1.98841 0.00001 -0.00039 -0.00024 -0.00064 1.98778 A65 1.74992 0.00003 0.00032 0.00135 0.00167 1.75158 A66 2.04199 -0.00019 -0.00097 -0.00234 -0.00331 2.03869 A67 1.73812 -0.00009 0.00083 -0.00016 0.00067 1.73879 A68 2.06247 0.00010 0.00074 0.00104 0.00177 2.06425 A69 2.05727 0.00010 -0.00024 0.00003 -0.00021 2.05706 A70 1.78051 0.00004 0.00037 0.00027 0.00064 1.78115 A71 1.75700 -0.00015 0.00106 -0.00023 0.00083 1.75783 A72 2.04194 -0.00018 -0.00048 -0.00147 -0.00195 2.03999 A73 2.02437 0.00008 -0.00060 0.00063 0.00003 2.02440 A74 1.75327 0.00011 0.00021 0.00099 0.00120 1.75447 D1 0.00817 -0.00050 0.00083 -0.02287 -0.02204 -0.01387 D2 3.13250 0.00056 -0.00546 0.02865 0.02316 -3.12752 D3 -0.00596 0.00047 -0.00286 0.02321 0.02035 0.01439 D4 -3.13028 -0.00060 0.00344 -0.02833 -0.02491 3.12800 D5 0.01047 0.00025 0.00277 -0.00151 0.00126 0.01173 D6 3.13010 0.00002 0.00071 -0.00035 0.00033 3.13043 D7 -0.01536 -0.00034 -0.00312 -0.00151 -0.00462 -0.01998 D8 -3.01678 -0.00036 0.00606 -0.00983 -0.00385 -3.02063 D9 -3.13630 -0.00013 -0.00118 -0.00262 -0.00377 -3.14007 D10 0.14547 -0.00015 0.00799 -0.01094 -0.00300 0.14246 D11 -3.10206 0.00009 -0.00907 0.00073 -0.00866 -3.11073 D12 1.10953 0.00001 -0.00715 -0.00488 -0.01166 1.09787 D13 -0.95102 0.00005 -0.00458 0.00063 -0.00399 -0.95501 D14 -1.03572 0.00004 -0.00906 0.00042 -0.00897 -1.04469 D15 -3.10732 -0.00004 -0.00713 -0.00519 -0.01197 -3.11929 D16 1.11531 -0.00000 -0.00457 0.00031 -0.00430 1.11102 D17 1.08533 0.00004 -0.00868 0.00064 -0.00836 1.07697 D18 -0.98626 -0.00003 -0.00676 -0.00496 -0.01136 -0.99762 D19 -3.04681 -0.00000 -0.00420 0.00054 -0.00369 -3.05050 D20 -2.84429 -0.00013 0.00796 0.00309 0.01105 -2.83324 D21 1.35551 -0.00000 0.00746 0.00301 0.01047 1.36599 D22 -0.72962 0.00011 0.00861 0.00554 0.01415 -0.71547 D23 -3.13853 0.00004 -0.00007 0.00151 0.00144 -3.13709 D24 0.00131 0.00017 -0.00022 0.00673 0.00651 0.00782 D25 0.00348 -0.00005 -0.00089 -0.00335 -0.00423 -0.00076 D26 -3.13987 0.00007 -0.00104 0.00186 0.00084 -3.13904 D27 0.00066 -0.00019 -0.00216 -0.00550 -0.00766 -0.00700 D28 3.13448 -0.00022 -0.00107 -0.00885 -0.00991 3.12457 D29 -3.14125 -0.00012 -0.00151 -0.00165 -0.00317 3.13876 D30 -0.00743 -0.00014 -0.00042 -0.00499 -0.00542 -0.01285 D31 3.13961 0.00004 -0.00060 0.00872 0.00812 -3.13546 D32 -0.00159 -0.00006 -0.00139 0.00403 0.00265 0.00106 D33 3.14084 0.00005 -0.00082 0.00145 0.00063 3.14147 D34 0.00007 0.00010 0.00097 0.00505 0.00602 0.00609 D35 0.00100 -0.00008 -0.00067 -0.00376 -0.00443 -0.00343 D36 -3.13977 -0.00002 0.00112 -0.00015 0.00096 -3.13881 D37 -0.00519 0.00013 0.00084 0.00563 0.00647 0.00128 D38 3.13471 0.00026 0.00070 0.01067 0.01137 -3.13711 D39 0.00129 -0.00010 0.00348 -0.00797 -0.00448 -0.00318 D40 -3.13065 -0.00007 0.00215 -0.00382 -0.00168 -3.13233 D41 0.01289 0.00027 0.00197 0.00379 0.00576 0.01864 D42 3.01051 0.00044 -0.00812 0.01252 0.00433 3.01484 D43 -3.13682 0.00025 0.00309 0.00031 0.00340 -3.13341 D44 -0.13920 0.00042 -0.00700 0.00904 0.00198 -0.13722 D45 -1.65967 0.00008 0.03125 -0.00513 0.02603 -1.63365 D46 2.62196 -0.00003 0.03266 -0.00976 0.02295 2.64491 D47 0.42734 -0.00000 0.03238 -0.00560 0.02670 0.45405 D48 0.44737 0.00016 0.03271 0.00018 0.03285 0.48023 D49 -1.55418 0.00005 0.03412 -0.00445 0.02978 -1.52440 D50 2.53439 0.00008 0.03384 -0.00029 0.03353 2.56792 D51 2.48363 0.00005 0.03079 -0.00193 0.02864 2.51227 D52 0.48208 -0.00006 0.03219 -0.00657 0.02557 0.50764 D53 -1.71254 -0.00003 0.03192 -0.00240 0.02932 -1.68322 D54 2.14322 -0.00032 -0.03973 -0.03027 -0.07004 2.07318 D55 -0.01242 -0.00030 -0.03879 -0.03267 -0.07165 -0.08406 D56 -2.07121 -0.00023 -0.04207 -0.03504 -0.07708 -2.14829 D57 -0.66968 0.00008 -0.01533 0.02882 0.01378 -0.65590 D58 -2.84675 0.00043 -0.01493 0.03389 0.01908 -2.82767 D59 1.26292 0.00041 -0.01358 0.03929 0.02573 1.28865 D60 1.37202 0.00003 -0.01681 0.03336 0.01668 1.38870 D61 -0.80504 0.00037 -0.01642 0.03843 0.02198 -0.78307 D62 -2.97856 0.00035 -0.01506 0.04383 0.02862 -2.94993 D63 -2.77455 0.00001 -0.01543 0.03113 0.01595 -2.75860 D64 1.33157 0.00035 -0.01503 0.03620 0.02125 1.35282 D65 -0.84194 0.00033 -0.01368 0.04160 0.02789 -0.81405 D66 -1.37119 0.00011 0.00177 0.02701 0.02835 -1.34284 D67 2.97624 0.00027 0.00422 0.01996 0.02462 3.00086 D68 0.83852 0.00024 0.00199 0.02182 0.02380 0.86232 D69 2.72934 0.00023 -0.00439 -0.03476 -0.03927 2.69007 D70 0.68886 -0.00019 -0.00781 -0.04871 -0.05677 0.63209 D71 -1.39508 -0.00013 -0.00394 -0.04680 -0.05073 -1.44581 D72 -1.43643 0.00069 -0.00194 -0.02581 -0.02782 -1.46426 D73 2.80627 0.00027 -0.00536 -0.03976 -0.04533 2.76094 D74 0.72233 0.00033 -0.00149 -0.03785 -0.03928 0.68305 D75 0.78292 0.00016 -0.00384 -0.04225 -0.04605 0.73686 D76 -1.25756 -0.00026 -0.00726 -0.05620 -0.06356 -1.32112 D77 2.94168 -0.00020 -0.00339 -0.05429 -0.05751 2.88417 D78 3.07824 0.00043 0.03488 0.04439 0.07899 -3.12595 D79 1.07792 0.00046 0.03519 0.03448 0.07004 1.14797 D80 -1.08515 0.00069 0.03476 0.04522 0.07990 -1.00525 D81 -2.54103 0.00030 -0.03280 0.00388 -0.02858 -2.56960 D82 0.77189 0.00018 -0.02115 -0.00630 -0.02711 0.74478 D83 -0.51797 0.00041 -0.02887 0.02003 -0.00918 -0.52715 D84 2.79495 0.00030 -0.01722 0.00985 -0.00772 2.78723 D85 1.57801 0.00045 -0.03435 0.01474 -0.01961 1.55840 D86 -1.39226 0.00033 -0.02271 0.00455 -0.01814 -1.41040 D87 -0.43053 0.00020 0.02943 0.05116 0.08089 -0.34964 D88 -2.56356 0.00055 0.02720 0.04787 0.07505 -2.48851 D89 1.64158 0.00046 0.02990 0.05195 0.08172 1.72331 D90 -0.82171 -0.00015 -0.00320 -0.00539 -0.00858 -0.83029 D91 -3.08532 -0.00004 -0.00138 -0.00282 -0.00420 -3.08952 D92 0.97701 -0.00019 -0.00228 -0.00490 -0.00719 0.96983 D93 -1.83291 -0.00079 -0.02449 -0.03284 -0.05734 -1.89025 D94 0.39894 -0.00077 -0.02602 -0.03418 -0.06021 0.33874 D95 2.64282 -0.00084 -0.02503 -0.03443 -0.05946 2.58336 D96 0.49969 -0.00077 -0.01925 -0.02887 -0.04813 0.45156 D97 -1.76241 -0.00064 -0.01875 -0.02717 -0.04592 -1.80833 D98 2.71905 -0.00072 -0.01934 -0.02822 -0.04756 2.67149 D99 3.06040 -0.00032 -0.01840 -0.01993 -0.03833 3.02207 D100 0.78878 -0.00036 -0.01805 -0.01916 -0.03721 0.75157 D101 -1.41811 -0.00044 -0.01715 -0.01984 -0.03699 -1.45510 D102 2.87978 0.00003 -0.02715 -0.01527 -0.04242 2.83736 D103 -1.52115 0.00020 -0.02720 -0.01411 -0.04131 -1.56246 D104 0.70912 -0.00006 -0.02733 -0.01662 -0.04394 0.66517 D105 -1.60349 0.00014 -0.01496 -0.00596 -0.02092 -1.62441 D106 0.63743 0.00020 -0.01484 -0.00570 -0.02054 0.61690 D107 2.85603 0.00010 -0.01565 -0.00643 -0.02208 2.83395 Item Value Threshold Converged? Maximum Force 0.003087 0.002500 NO RMS Force 0.000423 0.001667 YES Maximum Displacement 0.436760 0.010000 NO RMS Displacement 0.098482 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363742 0.000000 3 C 7.022665 4.635911 0.000000 4 C 2.669357 2.120591 6.086163 0.000000 5 C 2.305914 3.517129 7.320644 1.411201 0.000000 6 C 2.227689 2.204367 5.273915 1.397575 2.384961 7 C 6.487969 4.148117 1.522836 5.651121 6.938987 8 C 5.934607 4.729512 2.570567 5.761134 6.891185 9 C 4.400585 3.795742 3.257975 4.407959 5.439518 10 C 4.441772 2.537522 3.417535 3.640553 4.892480 11 N 3.536151 4.279602 8.319065 2.416784 1.350140 12 N 1.337454 4.437815 7.716955 2.378889 1.348200 13 N 1.338935 3.526793 5.816247 2.442318 2.813470 14 N 4.030673 1.310915 5.762721 1.381838 2.556126 15 N 3.569953 1.387101 4.200899 2.207287 3.525750 16 O 6.479025 5.405584 3.750864 6.441232 7.556413 17 O 3.995964 4.639215 4.579348 4.757918 5.539404 18 O 12.105542 9.432923 5.478114 10.946146 12.086698 19 O 10.308539 8.338211 4.521466 9.468359 10.443891 20 O 9.448960 5.790176 3.860720 7.571604 8.809153 21 O 11.312787 8.562249 5.612273 9.897772 10.913341 22 O 7.877483 5.206495 3.119438 6.434306 7.475902 23 O 5.685318 2.782126 2.429530 4.457197 5.814707 24 O 7.855031 4.724612 1.443977 6.459707 7.759812 25 O 9.801032 6.947434 3.239702 8.506680 9.690981 26 P 10.849891 8.248549 4.645946 9.638933 10.718616 27 P 8.545485 5.436007 2.627342 7.019558 8.215878 28 H 1.087528 5.397946 7.656530 3.756572 3.269474 29 H 5.423240 1.080184 4.330695 3.176316 4.550866 30 H 7.775775 5.708922 1.097259 7.073330 8.261623 31 H 6.345075 4.320401 1.093862 5.495234 6.631221 32 H 7.420476 4.822132 2.140639 6.492944 7.823010 33 H 6.409615 5.578597 2.666025 6.471638 7.516057 34 H 4.236556 3.777639 3.027373 4.220534 5.177769 35 H 4.724784 3.039808 4.245361 4.061787 5.254781 36 H 3.841433 5.267022 9.197660 3.321435 2.042570 37 H 4.353075 4.091324 8.296886 2.628927 2.052017 38 H 7.424560 6.190711 3.897197 7.346584 8.489104 39 H 3.021225 4.359373 5.108918 4.072906 4.695990 40 H 11.978166 9.457476 5.217762 10.969685 12.128951 41 H 10.626306 8.832902 5.300186 9.824607 10.711422 42 H 9.180852 5.407286 4.324398 7.132140 8.324468 6 7 8 9 10 6 C 0.000000 7 C 4.680681 0.000000 8 C 4.536629 1.543665 0.000000 9 C 3.105765 2.393945 1.535612 0.000000 10 C 2.557722 2.347430 2.366716 1.547091 0.000000 11 N 3.645715 8.029431 8.121522 6.710495 6.053266 12 N 2.685422 7.282627 6.947300 5.421327 5.202977 13 N 1.346254 5.181999 4.628022 3.096259 3.136336 14 N 2.294869 5.395385 5.866686 4.750980 3.656759 15 N 1.380415 3.511452 3.684101 2.531436 1.463856 16 O 5.178050 2.444035 1.418816 2.390527 2.907893 17 O 3.360578 3.651434 2.436840 1.388266 2.495166 18 O 10.443418 6.788546 7.747282 8.658506 8.854299 19 O 8.940910 6.013545 6.694212 7.307012 7.759477 20 O 7.431257 4.805621 6.259587 6.682098 6.132118 21 O 9.690392 7.052387 8.139200 8.637441 8.644042 22 O 6.217585 4.428572 5.476007 5.559741 5.443941 23 O 3.643668 1.442332 2.385789 2.366939 1.419474 24 O 5.901975 2.396705 3.803066 4.414540 4.132218 25 O 8.032122 4.593641 5.727284 6.466865 6.490642 26 P 9.231604 6.090897 7.083277 7.758920 7.914986 27 P 6.682427 3.891420 5.171290 5.600097 5.369922 28 H 3.214998 7.112206 6.356951 4.861007 5.162657 29 H 3.228092 3.885631 4.781752 4.169995 2.801834 30 H 6.179811 2.163009 2.825435 3.815633 4.269880 31 H 4.733983 2.175861 2.856941 3.067359 3.368457 32 H 5.561585 1.096350 2.183706 3.294923 3.085595 33 H 5.236269 2.212763 1.098446 2.190373 3.339200 34 H 3.037770 2.701352 2.144110 1.105247 2.145630 35 H 3.007029 2.931955 2.788277 2.179521 1.096746 36 H 4.427452 8.921012 8.920167 7.465076 6.916848 37 H 4.003050 8.057047 8.335460 7.014459 6.188910 38 H 6.105530 2.740631 1.952639 3.234851 3.757584 39 H 2.699418 4.280967 3.263360 1.905826 2.684974 40 H 10.351537 6.448976 7.293117 8.319986 8.620595 41 H 9.372064 6.808284 7.440819 7.929739 8.407292 42 H 7.164199 5.176027 6.620306 6.837235 6.151684 11 12 13 14 15 11 N 0.000000 12 N 2.322373 0.000000 13 N 4.162834 2.410328 0.000000 14 N 3.064536 3.718388 3.589006 0.000000 15 N 4.623545 4.043698 2.461160 2.262819 0.000000 16 O 8.809765 7.553805 5.177200 6.563280 4.348816 17 O 6.879330 5.211639 2.815023 5.403844 3.260783 18 O 12.810844 12.617533 11.049121 10.358474 9.423731 19 O 11.198210 10.824938 9.383201 9.123568 8.164020 20 O 9.333740 9.671124 8.438993 6.626495 6.292897 21 O 11.421951 11.576408 10.432683 9.231591 8.810365 22 O 8.083453 8.134828 7.005284 5.862483 5.404147 23 O 6.837951 6.318696 4.416877 4.069835 2.322888 24 O 8.597304 8.370400 6.688167 5.833393 4.704896 25 O 10.430586 10.275825 8.728536 7.893010 6.978018 26 P 11.386532 11.274902 9.871316 9.069748 8.297122 27 P 8.892819 8.904171 7.517045 6.322593 5.629619 28 H 4.378413 2.057170 2.060233 5.117182 4.489413 29 H 5.194634 5.514757 4.510221 2.130900 2.144778 30 H 9.296872 8.557514 6.570890 6.827864 5.175849 31 H 7.613516 6.990313 5.234812 5.292536 3.852193 32 H 8.884322 8.211317 6.096693 6.118808 4.318719 33 H 8.756596 7.470861 5.174941 6.655174 4.520348 34 H 6.404703 5.171028 3.052671 4.598935 2.629824 35 H 6.407451 5.514220 3.462328 4.098020 2.096036 36 H 1.008107 2.511229 4.716977 4.069608 5.517491 37 H 1.007818 3.240040 4.772403 2.787431 4.730174 38 H 9.730771 8.503347 6.123787 7.394157 5.213632 39 H 6.045423 4.264297 1.903681 4.911133 2.986269 40 H 12.938834 12.585012 10.876760 10.453474 9.321422 41 H 11.401106 11.079393 9.791612 9.513456 8.693109 42 H 8.733591 9.274638 8.255733 6.102403 6.091787 16 17 18 19 20 16 O 0.000000 17 O 2.705028 0.000000 18 O 8.687278 9.887066 0.000000 19 O 7.889843 8.446766 2.562116 0.000000 20 O 7.208360 8.070239 4.478253 4.666240 0.000000 21 O 9.301944 9.935379 2.575662 2.626432 3.622204 22 O 6.761996 6.866259 4.792058 3.491285 2.632511 23 O 3.085268 3.614693 7.669526 6.848308 4.835514 24 O 4.793376 5.785877 4.898440 4.437486 2.485878 25 O 6.771710 7.779249 2.486594 2.481224 2.491878 26 P 8.194211 9.023048 1.603540 1.613999 3.564444 27 P 6.292511 6.970638 4.062159 3.514630 1.598313 28 H 6.827512 4.189504 12.717949 10.828180 10.321764 29 H 5.422547 5.186964 8.854292 8.024163 4.992947 30 H 3.910292 4.998177 4.933401 4.022414 4.326699 31 H 4.216129 4.365512 5.822596 4.410026 4.138937 32 H 2.524791 4.408126 6.714868 6.347765 4.847652 33 H 2.084783 2.871242 7.364557 6.166646 6.517777 34 H 3.322313 2.075403 8.222936 6.627795 6.356128 35 H 2.769353 2.655391 9.639960 8.701873 6.870275 36 H 9.596840 7.511160 13.658379 11.952933 10.271765 37 H 9.043504 7.346877 12.590216 11.110630 8.903177 38 H 0.969160 3.585237 8.364615 7.768162 7.281533 39 H 3.626956 0.987125 10.437404 8.871079 8.382454 40 H 8.156824 9.490668 0.970865 2.685763 4.865071 41 H 8.687616 9.035298 3.123365 0.971380 5.244173 42 H 7.593634 8.212119 5.304918 5.279643 0.971194 21 22 23 24 25 21 O 0.000000 22 O 3.484010 0.000000 23 O 7.529293 4.533094 0.000000 24 O 4.839393 2.619695 2.839743 0.000000 25 O 2.664185 2.640160 5.289398 2.489101 0.000000 26 P 1.468218 3.314470 6.797350 4.059707 1.633899 27 P 3.374070 1.474197 4.184037 1.599226 1.637528 28 H 12.015530 8.638043 6.457855 8.610249 10.487764 29 H 8.037667 4.863223 2.511482 4.130507 6.378191 30 H 5.493899 3.595873 3.380340 2.073888 3.042078 31 H 5.575894 2.674145 2.686367 2.081396 3.570099 32 H 7.260562 5.010910 2.060245 2.581211 4.672504 33 H 7.909667 5.494704 3.301946 4.052495 5.561288 34 H 7.995715 4.854290 2.710165 4.213936 6.040113 35 H 9.565665 6.447319 2.073249 4.891734 7.312299 36 H 12.223170 8.915256 7.768305 9.529465 11.309138 37 H 11.107736 7.851104 6.798944 8.404611 10.207335 38 H 9.241118 7.006923 3.664231 4.879098 6.644252 39 H 10.263226 7.042033 3.973307 6.241013 8.255904 40 H 3.415288 5.087500 7.470808 4.821722 2.640874 41 H 2.665139 3.852439 7.562886 5.225479 3.294095 42 H 4.060207 2.703808 4.943729 3.019363 3.326300 26 27 28 29 30 26 P 0.000000 27 P 2.897966 0.000000 28 H 11.491869 9.323701 0.000000 29 H 7.744647 4.860409 6.440919 0.000000 30 H 4.316246 3.012893 8.309543 5.421046 0.000000 31 H 4.751985 2.747313 6.971388 4.212570 1.787202 32 H 6.242330 4.173640 8.045599 4.381017 2.501302 33 H 6.759886 5.254921 6.717286 5.658472 2.531337 34 H 7.190875 5.140388 4.715768 4.215057 3.598436 35 H 8.800579 6.241597 5.387649 3.254537 5.020450 36 H 12.209515 9.791780 4.492178 6.198204 10.145975 37 H 11.163546 8.621339 5.272713 4.864548 9.318887 38 H 8.045642 6.385919 7.751022 6.094083 3.825029 39 H 9.457704 7.310582 3.215384 5.082403 5.640370 40 H 2.180351 4.277847 12.540435 8.907592 4.518700 41 H 2.150365 4.155538 11.124817 8.573827 4.870239 42 H 4.252357 2.143316 10.104259 4.611169 4.951185 31 32 33 34 35 31 H 0.000000 32 H 3.063377 0.000000 33 H 2.863580 2.800028 0.000000 34 H 2.483874 3.757678 2.412991 0.000000 35 H 4.362589 3.370313 3.846685 3.051145 0.000000 36 H 8.448952 9.801128 9.510143 7.135494 7.248601 37 H 7.638421 8.855654 9.016852 6.713105 6.556562 38 H 4.531523 2.511867 2.271572 4.048143 3.640481 39 H 4.731269 5.117574 3.710460 2.277742 2.887154 40 H 5.654956 6.319000 6.840503 7.951962 9.360168 41 H 5.041489 7.217766 6.891940 7.160790 9.392485 42 H 4.434769 5.323660 6.964542 6.472307 6.900019 36 37 38 39 40 36 H 0.000000 37 H 1.749357 0.000000 38 H 10.531383 9.934775 0.000000 39 H 6.620582 6.588227 4.538038 0.000000 40 H 13.788474 12.775715 7.757963 10.108310 0.000000 41 H 12.108332 11.316658 8.613295 9.389718 3.395938 42 H 9.665431 8.233100 7.774696 8.417221 5.753672 41 42 41 H 0.000000 42 H 5.747886 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.434263 -0.207160 1.646340 2 6 0 -2.557145 -0.982862 -1.541562 3 6 0 1.217839 1.262627 -0.058678 4 6 0 -4.178369 -1.542157 -0.294274 5 6 0 -5.245989 -2.142394 0.406718 6 6 0 -3.833326 -0.245827 0.097758 7 6 0 0.140052 2.072067 -0.767347 8 6 0 -0.663756 2.999125 0.169326 9 6 0 -1.868989 2.120016 0.533587 10 6 0 -2.110968 1.408203 -0.818545 11 7 0 -5.674350 -3.392390 0.129424 12 7 0 -5.862709 -1.446443 1.382911 13 7 0 -4.432404 0.468113 1.069250 14 7 0 -3.369771 -1.987893 -1.322362 15 7 0 -2.767981 0.104836 -0.706990 16 8 0 -1.146683 4.136180 -0.528476 17 8 0 -2.933403 2.850696 1.043892 18 8 0 6.592798 0.292677 0.364109 19 8 0 4.860127 -0.199530 2.186203 20 8 0 3.198052 -1.424690 -1.998327 21 8 0 5.666131 -2.102112 0.564883 22 8 0 2.213796 -1.652436 0.432616 23 8 0 -0.823539 1.186631 -1.373827 24 8 0 1.908790 0.480873 -1.056935 25 8 0 4.190208 -0.018712 -0.196020 26 15 0 5.366697 -0.674166 0.729117 27 15 0 2.792068 -0.770668 -0.597599 28 1 0 -5.952842 0.309734 2.450462 29 1 0 -1.765426 -0.959627 -2.276027 30 1 0 1.940465 1.933022 0.423360 31 1 0 0.787326 0.594457 0.692815 32 1 0 0.610966 2.652417 -1.569480 33 1 0 -0.096493 3.292976 1.062885 34 1 0 -1.514659 1.348920 1.241705 35 1 0 -2.704314 2.052724 -1.478381 36 1 0 -6.440992 -3.779891 0.657046 37 1 0 -5.228078 -3.933695 -0.594128 38 1 0 -0.409826 4.754304 -0.647782 39 1 0 -3.632948 2.186088 1.252097 40 1 0 6.403490 1.232305 0.518510 41 1 0 5.102819 -0.860832 2.855051 42 1 0 2.668803 -2.220400 -2.171412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2891017 0.0736288 0.0653883 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3034.1967959503 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94522227 A.U. after 12 cycles Convg = 0.8475D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002499811 RMS 0.000498449 Step number 13 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 3.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00251 0.00440 0.00992 0.01312 Eigenvalues --- 0.01653 0.01959 0.02098 0.02173 0.02227 Eigenvalues --- 0.02294 0.02325 0.02338 0.02359 0.02387 Eigenvalues --- 0.02614 0.02896 0.02904 0.03030 0.03238 Eigenvalues --- 0.03692 0.04178 0.04339 0.05151 0.05204 Eigenvalues --- 0.05308 0.05320 0.05400 0.05471 0.05496 Eigenvalues --- 0.05508 0.05596 0.05680 0.05856 0.06072 Eigenvalues --- 0.06386 0.07291 0.07687 0.09270 0.10486 Eigenvalues --- 0.11600 0.13708 0.13799 0.13868 0.14060 Eigenvalues --- 0.14315 0.14512 0.15204 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16022 Eigenvalues --- 0.16294 0.16594 0.16975 0.17437 0.17800 Eigenvalues --- 0.19072 0.20349 0.21298 0.21474 0.21687 Eigenvalues --- 0.22030 0.22106 0.23295 0.23635 0.23921 Eigenvalues --- 0.24500 0.24977 0.25003 0.25024 0.25873 Eigenvalues --- 0.26019 0.27361 0.28080 0.29440 0.33888 Eigenvalues --- 0.34037 0.34166 0.34214 0.34231 0.34309 Eigenvalues --- 0.38005 0.38667 0.39257 0.39795 0.41152 Eigenvalues --- 0.41793 0.43183 0.44053 0.44612 0.47228 Eigenvalues --- 0.48452 0.50218 0.50936 0.51156 0.51682 Eigenvalues --- 0.52150 0.53130 0.54693 0.55459 0.56658 Eigenvalues --- 0.61139 0.61403 0.62444 0.65222 0.74203 Eigenvalues --- 0.76838 0.77170 0.80223 0.92495 0.93642 Eigenvalues --- 0.96504 0.99283 0.99508 0.99784 1.01957 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.124 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99753 0.15977 -0.15730 Cosine: 0.552 > 0.500 Length: 1.677 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.05467277 RMS(Int)= 0.00045775 Iteration 2 RMS(Cart)= 0.00108818 RMS(Int)= 0.00015958 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00015958 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52742 0.00021 -0.00000 -0.00002 0.00000 2.52743 R2 2.53022 -0.00024 -0.00001 0.00008 0.00009 2.53031 R3 2.05513 0.00002 0.00006 0.00049 0.00054 2.05567 R4 2.47727 0.00006 -0.00013 -0.00021 -0.00034 2.47693 R5 2.62124 -0.00020 0.00011 -0.00041 -0.00029 2.62095 R6 2.04125 -0.00005 0.00016 0.00034 0.00050 2.04175 R7 2.87774 -0.00038 0.00069 0.00028 0.00097 2.87871 R8 2.72872 -0.00005 -0.00008 -0.00084 -0.00092 2.72780 R9 2.07352 -0.00009 0.00007 -0.00005 0.00002 2.07354 R10 2.06710 0.00016 -0.00011 0.00030 0.00019 2.06729 R11 2.66678 -0.00023 0.00000 -0.00026 -0.00027 2.66651 R12 2.64103 -0.00011 0.00004 -0.00030 -0.00029 2.64074 R13 2.61130 0.00040 -0.00001 0.00143 0.00141 2.61271 R14 2.55139 0.00002 0.00004 0.00034 0.00038 2.55178 R15 2.54773 -0.00006 -0.00001 0.00012 0.00011 2.54783 R16 2.54405 -0.00042 0.00017 0.00006 0.00022 2.54428 R17 2.60861 -0.00068 0.00031 0.00051 0.00083 2.60944 R18 2.91710 0.00049 -0.00172 0.00097 -0.00082 2.91629 R19 2.72561 -0.00083 0.00063 -0.00198 -0.00152 2.72410 R20 2.07180 0.00010 -0.00018 0.00015 -0.00003 2.07177 R21 2.90189 -0.00021 -0.00110 0.00123 0.00023 2.90212 R22 2.68117 -0.00069 0.00058 -0.00259 -0.00202 2.67916 R23 2.07576 0.00030 -0.00012 0.00117 0.00105 2.07681 R24 2.92358 -0.00083 0.00047 0.00073 0.00135 2.92493 R25 2.62344 0.00099 -0.00011 0.00384 0.00373 2.62717 R26 2.08861 -0.00040 0.00009 -0.00271 -0.00263 2.08599 R27 2.76629 -0.00017 0.00021 0.00142 0.00164 2.76792 R28 2.68242 -0.00089 0.00035 -0.00296 -0.00264 2.67978 R29 2.07255 0.00038 -0.00032 0.00090 0.00058 2.07313 R30 1.90505 0.00022 -0.00002 0.00056 0.00055 1.90559 R31 1.90450 0.00023 -0.00001 0.00058 0.00057 1.90507 R32 1.83145 0.00000 0.00003 0.00022 0.00025 1.83170 R33 1.86540 -0.00043 0.00013 -0.00109 -0.00097 1.86443 R34 3.03025 0.00166 -0.00110 0.00022 -0.00089 3.02936 R35 1.83467 0.00084 -0.00015 0.00144 0.00129 1.83596 R36 3.05002 0.00201 -0.00078 0.00114 0.00036 3.05038 R37 1.83564 0.00079 -0.00013 0.00172 0.00159 1.83723 R38 3.02037 0.00215 -0.00087 0.00151 0.00064 3.02102 R39 1.83529 0.00076 -0.00011 0.00167 0.00157 1.83686 R40 2.77453 0.00015 0.00007 0.00028 0.00035 2.77488 R41 2.78583 0.00025 0.00007 0.00037 0.00044 2.78627 R42 3.02210 0.00180 -0.00096 0.00130 0.00034 3.02244 R43 3.08762 0.00128 -0.00041 0.00095 0.00054 3.08816 R44 3.09448 0.00062 -0.00028 0.00011 -0.00016 3.09432 A1 2.24225 0.00024 -0.00008 0.00012 -0.00013 2.24212 A2 2.01893 -0.00004 0.00002 0.00022 -0.00001 2.01893 A3 2.02170 -0.00017 0.00003 0.00056 0.00034 2.02204 A4 1.98926 -0.00024 0.00030 -0.00021 0.00010 1.98935 A5 2.19510 0.00002 0.00003 0.00007 0.00010 2.19520 A6 2.09860 0.00022 -0.00035 0.00014 -0.00021 2.09839 A7 1.88043 0.00001 -0.00023 -0.00050 -0.00073 1.87970 A8 1.92388 -0.00027 0.00031 -0.00148 -0.00117 1.92271 A9 1.94533 0.00006 0.00047 0.00211 0.00258 1.94791 A10 1.89584 0.00006 -0.00003 -0.00031 -0.00033 1.89551 A11 1.90983 0.00009 -0.00025 0.00115 0.00090 1.91073 A12 1.90772 0.00005 -0.00028 -0.00100 -0.00128 1.90644 A13 2.02858 -0.00022 0.00019 -0.00078 -0.00061 2.02797 A14 2.31185 0.00012 -0.00028 0.00088 0.00062 2.31247 A15 1.94274 0.00010 0.00009 -0.00011 -0.00003 1.94272 A16 2.13152 0.00016 -0.00015 0.00066 0.00051 2.13203 A17 2.07851 -0.00024 0.00013 -0.00029 -0.00016 2.07835 A18 2.07316 0.00008 0.00002 -0.00037 -0.00035 2.07281 A19 2.19501 0.00080 -0.00048 0.00176 0.00126 2.19627 A20 1.83654 -0.00021 0.00003 -0.00032 -0.00028 1.83626 A21 2.25158 -0.00059 0.00046 -0.00139 -0.00094 2.25064 A22 1.98819 -0.00020 -0.00038 -0.00047 -0.00053 1.98765 A23 1.92006 -0.00018 0.00138 0.00140 0.00307 1.92313 A24 1.89425 0.00046 -0.00096 0.00175 0.00063 1.89488 A25 1.85037 0.00034 -0.00125 0.00179 -0.00017 1.85020 A26 1.92805 -0.00031 0.00229 -0.00179 0.00059 1.92865 A27 1.87998 -0.00012 -0.00113 -0.00287 -0.00380 1.87617 A28 1.78116 -0.00074 -0.00079 -0.00379 -0.00517 1.77598 A29 1.93917 0.00032 -0.00022 0.00406 0.00394 1.94311 A30 1.96639 0.00027 0.00012 -0.00167 -0.00134 1.96505 A31 1.88422 0.00014 -0.00011 0.00108 0.00114 1.88536 A32 1.94497 0.00001 0.00078 -0.00204 -0.00107 1.94390 A33 1.94064 -0.00005 0.00016 0.00199 0.00203 1.94267 A34 1.75060 0.00004 -0.00077 0.00382 0.00263 1.75323 A35 1.96887 0.00000 0.00144 0.00347 0.00512 1.97400 A36 1.87524 0.00012 -0.00026 0.00146 0.00122 1.87646 A37 2.03030 -0.00040 -0.00034 -0.01041 -0.01054 2.01976 A38 1.86408 0.00008 0.00104 0.00597 0.00700 1.87108 A39 1.95789 0.00017 -0.00106 -0.00286 -0.00401 1.95388 A40 1.99682 -0.00144 0.00013 -0.00923 -0.00894 1.98788 A41 1.84611 0.00034 0.00099 0.00636 0.00681 1.85292 A42 1.91777 0.00016 0.00064 -0.00094 -0.00023 1.91754 A43 1.87329 0.00027 0.00063 0.00423 0.00515 1.87844 A44 1.90315 0.00052 -0.00028 0.00020 -0.00019 1.90296 A45 1.92523 0.00018 -0.00220 -0.00019 -0.00230 1.92293 A46 2.08249 -0.00007 0.00006 -0.00058 -0.00053 2.08197 A47 2.09928 0.00008 -0.00012 0.00047 0.00035 2.09963 A48 2.10139 -0.00001 0.00006 0.00007 0.00012 2.10151 A49 2.06507 0.00011 -0.00014 0.00066 0.00057 2.06565 A50 1.95685 -0.00069 0.00037 -0.00129 -0.00087 1.95598 A51 1.81300 -0.00019 -0.00013 0.00004 -0.00010 1.81290 A52 1.84301 0.00054 -0.00029 0.00063 0.00031 1.84333 A53 2.19458 0.00143 -0.00180 0.00540 0.00356 2.19814 A54 2.23570 -0.00194 0.00156 -0.00375 -0.00226 2.23345 A55 1.88903 -0.00013 0.00011 -0.00221 -0.00210 1.88693 A56 1.84058 0.00036 -0.00223 -0.00277 -0.00500 1.83557 A57 1.98041 0.00010 0.00075 0.00105 0.00180 1.98221 A58 1.92090 -0.00005 -0.00033 -0.00157 -0.00191 1.91899 A59 1.93160 -0.00002 -0.00028 -0.00098 -0.00126 1.93034 A60 1.92369 -0.00030 0.00100 0.00059 -0.00001 1.92368 A61 2.08221 -0.00005 0.00036 0.00150 0.00186 2.08407 A62 2.17661 0.00250 -0.00208 0.01631 0.01422 2.19083 A63 1.84229 -0.00000 -0.00014 0.00050 0.00035 1.84264 A64 1.98778 0.00031 -0.00017 0.00100 0.00083 1.98860 A65 1.75158 -0.00030 0.00014 -0.00003 0.00010 1.75169 A66 2.03869 -0.00018 -0.00042 -0.00257 -0.00300 2.03569 A67 1.73879 0.00027 0.00037 0.00143 0.00180 1.74058 A68 2.06425 -0.00012 0.00032 0.00005 0.00038 2.06462 A69 2.05706 -0.00003 -0.00011 -0.00048 -0.00059 2.05647 A70 1.78115 0.00007 0.00016 0.00040 0.00056 1.78171 A71 1.75783 0.00002 0.00047 0.00032 0.00079 1.75862 A72 2.03999 0.00007 -0.00021 -0.00084 -0.00105 2.03894 A73 2.02440 0.00011 -0.00027 0.00110 0.00083 2.02523 A74 1.75447 -0.00028 0.00009 -0.00042 -0.00033 1.75414 D1 -0.01387 0.00065 0.00042 0.01594 0.01636 0.00249 D2 -3.12752 -0.00091 -0.00249 -0.02504 -0.02752 3.12815 D3 0.01439 -0.00067 -0.00132 -0.01760 -0.01892 -0.00453 D4 3.12800 0.00089 0.00159 0.02342 0.02502 -3.13016 D5 0.01173 0.00018 0.00123 0.00214 0.00337 0.01510 D6 3.13043 0.00012 0.00031 0.00239 0.00267 3.13310 D7 -0.01998 -0.00011 -0.00138 0.00019 -0.00118 -0.02116 D8 -3.02063 -0.00010 0.00270 -0.01555 -0.01292 -3.03355 D9 -3.14007 -0.00005 -0.00052 -0.00004 -0.00054 -3.14061 D10 0.14246 -0.00005 0.00356 -0.01578 -0.01227 0.13019 D11 -3.11073 0.00026 -0.00401 0.02111 0.01685 -3.09387 D12 1.09787 0.00009 -0.00315 0.01814 0.01525 1.11311 D13 -0.95501 0.00007 -0.00203 0.01978 0.01772 -0.93729 D14 -1.04469 0.00018 -0.00401 0.01961 0.01536 -1.02933 D15 -3.11929 0.00001 -0.00314 0.01664 0.01376 -3.10553 D16 1.11102 -0.00001 -0.00202 0.01828 0.01623 1.12725 D17 1.07697 0.00010 -0.00384 0.01875 0.01467 1.09164 D18 -0.99762 -0.00007 -0.00298 0.01578 0.01306 -0.98456 D19 -3.05050 -0.00009 -0.00186 0.01742 0.01554 -3.03496 D20 -2.83324 -0.00018 0.00351 -0.00083 0.00269 -2.83055 D21 1.36599 0.00011 0.00329 0.00139 0.00468 1.37067 D22 -0.71547 -0.00004 0.00380 0.00211 0.00591 -0.70956 D23 -3.13709 0.00001 -0.00004 0.00078 0.00075 -3.13634 D24 0.00782 -0.00011 -0.00012 -0.00061 -0.00073 0.00709 D25 -0.00076 -0.00000 -0.00039 -0.00152 -0.00190 -0.00265 D26 -3.13904 -0.00012 -0.00047 -0.00291 -0.00337 3.14078 D27 -0.00700 0.00005 -0.00094 -0.00219 -0.00314 -0.01014 D28 3.12457 0.00013 -0.00045 0.00209 0.00164 3.12621 D29 3.13876 0.00006 -0.00066 -0.00037 -0.00105 3.13771 D30 -0.01285 0.00013 -0.00018 0.00391 0.00373 -0.00912 D31 -3.13546 -0.00018 -0.00029 -0.00151 -0.00180 -3.13726 D32 0.00106 -0.00019 -0.00062 -0.00373 -0.00435 -0.00328 D33 3.14147 -0.00007 -0.00037 -0.00165 -0.00202 3.13945 D34 0.00609 0.00005 0.00042 0.00442 0.00484 0.01093 D35 -0.00343 0.00005 -0.00029 -0.00026 -0.00055 -0.00398 D36 -3.13881 0.00016 0.00050 0.00581 0.00631 -3.13250 D37 0.00128 -0.00020 0.00036 -0.00533 -0.00497 -0.00369 D38 -3.13711 -0.00031 0.00028 -0.00668 -0.00639 3.13968 D39 -0.00318 0.00029 0.00156 0.01012 0.01169 0.00851 D40 -3.13233 0.00020 0.00096 0.00479 0.00575 -3.12658 D41 0.01864 -0.00002 0.00086 -0.00242 -0.00156 0.01709 D42 3.01484 0.00035 -0.00362 0.01483 0.01114 3.02597 D43 -3.13341 0.00007 0.00136 0.00207 0.00344 -3.12997 D44 -0.13722 0.00044 -0.00312 0.01932 0.01614 -0.12108 D45 -1.63365 0.00029 0.01384 0.01529 0.02908 -1.60457 D46 2.64491 0.00038 0.01447 0.01435 0.02886 2.67377 D47 0.45405 -0.00001 0.01434 0.00979 0.02408 0.47813 D48 0.48023 0.00017 0.01447 0.01799 0.03247 0.51270 D49 -1.52440 0.00026 0.01511 0.01706 0.03226 -1.49214 D50 2.56792 -0.00013 0.01498 0.01249 0.02748 2.59540 D51 2.51227 0.00006 0.01363 0.01470 0.02819 2.54046 D52 0.50764 0.00015 0.01426 0.01376 0.02798 0.53562 D53 -1.68322 -0.00024 0.01413 0.00920 0.02319 -1.66002 D54 2.07318 -0.00022 -0.01750 -0.03415 -0.05165 2.02153 D55 -0.08406 -0.00007 -0.01708 -0.03552 -0.05270 -0.13677 D56 -2.14829 0.00017 -0.01853 -0.03294 -0.05142 -2.19971 D57 -0.65590 -0.00015 -0.00685 0.00441 -0.00225 -0.65815 D58 -2.82767 0.00030 -0.00669 0.01270 0.00610 -2.82157 D59 1.28865 -0.00001 -0.00610 0.01298 0.00690 1.29555 D60 1.38870 -0.00008 -0.00752 0.00764 0.00019 1.38889 D61 -0.78307 0.00037 -0.00736 0.01592 0.00855 -0.77452 D62 -2.94993 0.00006 -0.00677 0.01621 0.00935 -2.94059 D63 -2.75860 -0.00004 -0.00691 0.00956 0.00281 -2.75579 D64 1.35282 0.00041 -0.00674 0.01785 0.01117 1.36399 D65 -0.81405 0.00010 -0.00616 0.01813 0.01197 -0.80208 D66 -1.34284 -0.00022 0.00072 0.02598 0.02641 -1.31643 D67 3.00086 0.00042 0.00182 0.02785 0.02995 3.03081 D68 0.86232 0.00034 0.00082 0.02841 0.02923 0.89155 D69 2.69007 0.00032 -0.00186 -0.01907 -0.02103 2.66905 D70 0.63209 0.00057 -0.00333 -0.02333 -0.02683 0.60526 D71 -1.44581 0.00008 -0.00163 -0.02624 -0.02788 -1.47369 D72 -1.46426 0.00014 -0.00080 -0.01758 -0.01841 -1.48266 D73 2.76094 0.00040 -0.00227 -0.02184 -0.02421 2.73673 D74 0.68305 -0.00010 -0.00057 -0.02475 -0.02526 0.65779 D75 0.73686 0.00015 -0.00159 -0.02409 -0.02567 0.71119 D76 -1.32112 0.00040 -0.00307 -0.02834 -0.03148 -1.35260 D77 2.88417 -0.00009 -0.00137 -0.03125 -0.03253 2.85164 D78 -3.12595 -0.00004 0.01533 0.02857 0.04377 -3.08219 D79 1.14797 0.00018 0.01549 0.02822 0.04387 1.19184 D80 -1.00525 0.00024 0.01527 0.03091 0.04615 -0.95911 D81 -2.56960 0.00033 -0.01452 0.03183 0.01751 -2.55209 D82 0.74478 0.00004 -0.00934 0.01193 0.00278 0.74756 D83 -0.52715 0.00009 -0.01282 0.03719 0.02416 -0.50299 D84 2.78723 -0.00020 -0.00764 0.01728 0.00944 2.79666 D85 1.55840 0.00075 -0.01524 0.03950 0.02427 1.58267 D86 -1.41040 0.00046 -0.01006 0.01959 0.00954 -1.40086 D87 -0.34964 -0.00026 0.01289 0.03750 0.05049 -0.29915 D88 -2.48851 0.00111 0.01192 0.04259 0.05448 -2.43403 D89 1.72331 0.00022 0.01310 0.03994 0.05295 1.77625 D90 -0.83029 -0.00020 -0.00140 -0.00628 -0.00769 -0.83797 D91 -3.08952 -0.00019 -0.00060 -0.00403 -0.00463 -3.09415 D92 0.96983 -0.00001 -0.00100 -0.00464 -0.00564 0.96419 D93 -1.89025 -0.00081 -0.01076 -0.03123 -0.04199 -1.93224 D94 0.33874 -0.00053 -0.01143 -0.03138 -0.04280 0.29593 D95 2.58336 -0.00059 -0.01099 -0.03179 -0.04278 2.54058 D96 0.45156 -0.00062 -0.00845 -0.02834 -0.03679 0.41478 D97 -1.80833 -0.00075 -0.00823 -0.02722 -0.03545 -1.84378 D98 2.67149 -0.00048 -0.00849 -0.02696 -0.03545 2.63604 D99 3.02207 -0.00012 -0.00809 -0.01493 -0.02302 2.99905 D100 0.75157 -0.00019 -0.00794 -0.01404 -0.02198 0.72959 D101 -1.45510 -0.00016 -0.00754 -0.01461 -0.02214 -1.47724 D102 2.83736 0.00057 -0.01197 0.00109 -0.01088 2.82647 D103 -1.56246 0.00056 -0.01200 0.00196 -0.01005 -1.57251 D104 0.66517 0.00047 -0.01205 -0.00019 -0.01224 0.65293 D105 -1.62441 0.00050 -0.00661 0.00599 -0.00061 -1.62502 D106 0.61690 0.00054 -0.00655 0.00632 -0.00023 0.61667 D107 2.83395 0.00049 -0.00691 0.00560 -0.00131 2.83264 Item Value Threshold Converged? Maximum Force 0.002500 0.002500 YES RMS Force 0.000498 0.001667 YES Maximum Displacement 0.266761 0.010000 NO RMS Displacement 0.055082 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364061 0.000000 3 C 6.947394 4.564283 0.000000 4 C 2.669832 2.120963 5.999987 0.000000 5 C 2.306358 3.517423 7.228638 1.411055 0.000000 6 C 2.227172 2.204855 5.203460 1.397422 2.384254 7 C 6.464986 4.127565 1.523349 5.625588 6.911246 8 C 5.920979 4.721060 2.570185 5.747896 6.875536 9 C 4.386557 3.788008 3.233812 4.394935 5.424536 10 C 4.439296 2.540470 3.392789 3.641465 4.892394 11 N 3.536493 4.280771 8.220048 2.417175 1.350343 12 N 1.337456 4.437794 7.630620 2.378699 1.348255 13 N 1.338982 3.527131 5.755899 2.443073 2.814008 14 N 4.031762 1.310733 5.674700 1.382586 2.557027 15 N 3.569713 1.386945 4.142511 2.207274 3.525489 16 O 6.483084 5.411733 3.758661 6.448044 7.562885 17 O 3.986804 4.634133 4.563626 4.750512 5.530830 18 O 12.017745 9.350327 5.495534 10.837463 11.960658 19 O 10.214157 8.261860 4.543906 9.356970 10.311057 20 O 9.374454 5.706696 3.860233 7.476363 8.706345 21 O 11.204038 8.468687 5.626509 9.767739 10.760657 22 O 7.761803 5.085578 3.112471 6.287454 7.316848 23 O 5.688101 2.786194 2.431910 4.462032 5.819445 24 O 7.801088 4.669950 1.443490 6.394652 7.689451 25 O 9.714344 6.865037 3.254251 8.400730 9.571124 26 P 10.753099 8.162425 4.662938 9.521903 10.582468 27 P 8.459523 5.344699 2.628507 6.911201 8.098200 28 H 1.087814 5.398641 7.597607 3.757319 3.270059 29 H 5.423683 1.080447 4.270744 3.177033 4.551593 30 H 7.681706 5.636029 1.097270 6.975836 8.153113 31 H 6.240846 4.212394 1.093961 5.369029 6.499746 32 H 7.417663 4.822575 2.141536 6.490122 7.818116 33 H 6.384925 5.561571 2.669760 6.446080 7.486113 34 H 4.200416 3.762227 2.999026 4.188687 5.140553 35 H 4.714382 3.052153 4.245516 4.065006 5.254744 36 H 3.841019 5.268263 9.096416 3.321762 2.042684 37 H 4.354060 4.093422 8.195452 2.630053 2.052648 38 H 7.429133 6.181307 3.905104 7.343710 8.488373 39 H 3.013396 4.366033 5.072336 4.074009 4.693123 40 H 11.899146 9.380190 5.235178 10.870026 12.014045 41 H 10.493025 8.722608 5.302094 9.672074 10.532977 42 H 9.117651 5.336580 4.332346 7.046795 8.230157 6 7 8 9 10 6 C 0.000000 7 C 4.660481 0.000000 8 C 4.526984 1.543232 0.000000 9 C 3.095011 2.388686 1.535735 0.000000 10 C 2.557493 2.345620 2.369958 1.547805 0.000000 11 N 3.645527 7.999912 8.104741 6.695156 6.054498 12 N 2.684282 7.256228 6.931714 5.406137 5.201162 13 N 1.346373 5.164690 4.619157 3.086166 3.133073 14 N 2.295338 5.369030 5.853656 4.739108 3.659171 15 N 1.380855 3.495318 3.678478 2.525453 1.464722 16 O 5.183757 2.446093 1.417749 2.390771 2.911683 17 O 3.353476 3.650330 2.442679 1.390239 2.489254 18 O 10.369614 6.796185 7.760622 8.652729 8.844869 19 O 8.866927 6.032630 6.716640 7.309028 7.758928 20 O 7.361628 4.800635 6.255982 6.664389 6.108258 21 O 9.601486 7.065067 8.152861 8.628499 8.631336 22 O 6.109626 4.425710 5.476316 5.536239 5.408230 23 O 3.648071 1.441530 2.384660 2.372498 1.418077 24 O 5.853076 2.396095 3.801507 4.402473 4.121815 25 O 7.957246 4.602847 5.738408 6.457077 6.478672 26 P 9.151505 6.102894 7.098053 7.752566 7.905431 27 P 6.603111 3.891542 5.173157 5.583477 5.347359 28 H 3.215069 7.096241 6.348819 4.852808 5.159391 29 H 3.228774 3.869099 4.775865 4.165290 2.805419 30 H 6.098942 2.162619 2.817204 3.780222 4.244375 31 H 4.630282 2.178228 2.865315 3.039687 3.326510 32 H 5.562319 1.096332 2.183741 3.298462 3.100688 33 H 5.217901 2.211855 1.098999 2.190136 3.341607 34 H 3.010908 2.699812 2.144123 1.103857 2.150574 35 H 3.003033 2.953637 2.807122 2.180214 1.097053 36 H 4.426869 8.890422 8.902012 7.448591 6.917419 37 H 4.003830 8.027352 8.319133 6.999948 6.192018 38 H 6.104829 2.729332 1.950389 3.235806 3.751940 39 H 2.701578 4.276859 3.264139 1.903698 2.692980 40 H 10.284215 6.454069 7.305897 8.315679 8.612464 41 H 9.262707 6.809994 7.447031 7.909778 8.381743 42 H 7.107304 5.187827 6.631970 6.834821 6.143842 11 12 13 14 15 11 N 0.000000 12 N 2.322356 0.000000 13 N 4.163549 2.410297 0.000000 14 N 3.066219 3.719135 3.590027 0.000000 15 N 4.623946 4.043067 2.461112 2.262608 0.000000 16 O 8.817540 7.558756 5.180054 6.570463 4.353487 17 O 6.871034 5.202295 2.806170 5.397538 3.255673 18 O 12.659728 12.503962 10.990579 10.241159 9.370588 19 O 11.039244 10.703134 9.323825 9.007448 8.116866 20 O 9.215530 9.579680 8.382360 6.519075 6.235628 21 O 11.238807 11.437414 10.359146 9.093957 8.749008 22 O 7.902762 7.992971 6.917973 5.703365 5.318743 23 O 6.843739 6.322483 4.419926 4.073912 2.326859 24 O 8.519035 8.306009 6.648000 5.763115 4.666172 25 O 10.290869 10.167170 8.667644 7.779228 6.922819 26 P 11.224462 11.151239 9.806366 8.945226 8.241208 27 P 8.758628 8.798735 7.452998 6.203642 5.566514 28 H 4.378663 2.057400 2.060725 5.118557 4.489800 29 H 5.196428 5.515060 4.510539 2.131013 2.144732 30 H 9.179959 8.451712 6.495939 6.733253 5.113842 31 H 7.472792 6.869606 5.149601 5.162827 3.763724 32 H 8.878327 8.206565 6.097508 6.115122 4.322299 33 H 8.723362 7.441923 5.159471 6.629699 4.509256 34 H 6.366397 5.132917 3.027219 4.571930 2.618225 35 H 6.411656 5.507572 3.446745 4.109762 2.096880 36 H 1.008396 2.510701 4.717062 4.071510 5.517682 37 H 1.008119 3.240465 4.773930 2.789800 4.731519 38 H 9.729428 8.505646 6.126803 7.386786 5.207654 39 H 6.042817 4.257685 1.899312 4.915268 2.993396 40 H 12.801125 12.482115 10.824621 10.345017 9.272188 41 H 11.191694 10.913525 9.698656 9.356957 8.615123 42 H 8.621367 9.192847 8.211727 6.003343 6.049436 16 17 18 19 20 16 O 0.000000 17 O 2.708886 0.000000 18 O 8.713397 9.893234 0.000000 19 O 7.920616 8.458097 2.562240 0.000000 20 O 7.206933 8.054078 4.475777 4.683473 0.000000 21 O 9.323963 9.931669 2.576103 2.624334 3.644601 22 O 6.762491 6.844640 4.804933 3.525094 2.632542 23 O 3.067720 3.611343 7.679944 6.880088 4.834772 24 O 4.796729 5.777998 4.892887 4.446271 2.486842 25 O 6.793581 7.777586 2.486565 2.483472 2.492886 26 P 8.218773 9.025081 1.603070 1.614189 3.576041 27 P 6.298278 6.957937 4.064323 3.533389 1.598654 28 H 6.829907 4.181924 12.654063 10.760431 10.264464 29 H 5.427722 5.182965 8.781670 7.963050 4.913818 30 H 3.922535 4.973864 4.960295 4.034177 4.335308 31 H 4.224761 4.345726 5.851632 4.451904 4.132951 32 H 2.536577 4.417615 6.709912 6.353387 4.836684 33 H 2.085696 2.881751 7.380488 6.191806 6.518203 34 H 3.320735 2.073283 8.209978 6.622448 6.344445 35 H 2.793432 2.637938 9.658681 8.721592 6.864220 36 H 9.604058 7.501942 13.499297 11.784004 10.151817 37 H 9.052889 7.339824 12.427888 10.942009 8.775233 38 H 0.969291 3.599466 8.392473 7.804654 7.268649 39 H 3.640001 0.986614 10.412652 8.843990 8.351787 40 H 8.183092 9.500582 0.971548 2.690521 4.855958 41 H 8.703483 9.024459 3.140842 0.972222 5.246240 42 H 7.606769 8.208604 5.290849 5.287747 0.972023 21 22 23 24 25 21 O 0.000000 22 O 3.501182 0.000000 23 O 7.551781 4.540838 0.000000 24 O 4.849384 2.619203 2.850826 0.000000 25 O 2.664889 2.640962 5.303099 2.488826 0.000000 26 P 1.468403 3.333047 6.817360 4.063662 1.634186 27 P 3.388175 1.474432 4.192527 1.599404 1.637442 28 H 11.932389 8.549795 6.462460 8.570310 10.422624 29 H 7.960010 4.757850 2.514423 4.082740 6.306706 30 H 5.507492 3.585437 3.381154 2.073235 3.063333 31 H 5.593713 2.665608 2.686347 2.081693 3.588237 32 H 7.265290 5.002626 2.056758 2.573173 4.673881 33 H 7.926242 5.504561 3.306937 4.049874 5.574047 34 H 7.982851 4.834989 2.737523 4.204015 6.024586 35 H 9.573073 6.422242 2.070653 4.904370 7.326363 36 H 12.030022 8.732036 7.773869 9.449421 11.163940 37 H 10.911543 7.658249 6.805553 8.322417 10.058474 38 H 9.263725 7.007392 3.629880 4.870699 6.664927 39 H 10.225772 6.990137 3.981194 6.220474 8.226891 40 H 3.417072 5.100512 7.477345 4.810231 2.639870 41 H 2.654297 3.859158 7.574949 5.217464 3.285582 42 H 4.061224 2.695879 4.963678 3.036284 3.320099 26 27 28 29 30 26 P 0.000000 27 P 2.908863 0.000000 28 H 11.419945 9.258746 0.000000 29 H 7.671888 4.778239 6.441736 0.000000 30 H 4.334044 3.016200 8.230991 5.364066 0.000000 31 H 4.778515 2.747978 6.891510 4.121320 1.786477 32 H 6.243729 4.166897 8.046114 4.382673 2.507554 33 H 6.777286 5.261191 6.702532 5.645725 2.518583 34 H 7.178729 5.125833 4.692716 4.208505 3.547372 35 H 8.814385 6.237813 5.368012 3.271071 5.025989 36 H 12.039062 9.655009 4.491441 6.200169 10.024079 37 H 10.990349 8.477884 5.273622 4.867329 9.201231 38 H 8.071799 6.386133 7.758653 6.080272 3.846846 39 H 9.426701 7.275581 3.205441 5.090443 5.589380 40 H 2.181606 4.276873 12.484793 8.838364 4.547582 41 H 2.149828 4.154051 11.021146 8.482051 4.864365 42 H 4.249679 2.143364 10.057868 4.546284 4.963267 31 32 33 34 35 31 H 0.000000 32 H 3.064894 0.000000 33 H 2.888687 2.790943 0.000000 34 H 2.453501 3.758479 2.409085 0.000000 35 H 4.337808 3.419822 3.863360 3.051416 0.000000 36 H 8.307030 9.794133 9.474610 7.094740 7.250982 37 H 7.493346 8.849835 8.983256 6.676171 6.566525 38 H 4.547078 2.497835 2.280284 4.047996 3.657231 39 H 4.679628 5.130220 3.703751 2.254584 2.889282 40 H 5.688103 6.309060 6.856037 7.939788 9.381603 41 H 5.057409 7.210021 6.904370 7.132173 9.385612 42 H 4.431155 5.332476 6.978635 6.476157 6.906208 36 37 38 39 40 36 H 0.000000 37 H 1.749929 0.000000 38 H 10.530979 9.932243 0.000000 39 H 6.615700 6.588102 4.556372 0.000000 40 H 13.643749 12.627567 7.786829 10.088316 0.000000 41 H 11.886734 11.096524 8.639609 9.335003 3.421127 42 H 9.551404 8.109273 7.775259 8.399982 5.737675 41 42 41 H 0.000000 42 H 5.735010 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.379422 -0.287724 1.651326 2 6 0 -2.501820 -0.951371 -1.561772 3 6 0 1.175402 1.279980 -0.034752 4 6 0 -4.097711 -1.569397 -0.308912 5 6 0 -5.142319 -2.206548 0.393875 6 6 0 -3.791714 -0.265427 0.089603 7 6 0 0.121665 2.126640 -0.737173 8 6 0 -0.690379 3.029970 0.214744 9 6 0 -1.888573 2.130891 0.553077 10 6 0 -2.122025 1.447224 -0.815791 11 7 0 -5.533046 -3.468099 0.112367 12 7 0 -5.774537 -1.535887 1.377901 13 7 0 -4.409321 0.425859 1.066027 14 7 0 -3.278480 -1.984206 -1.342516 15 7 0 -2.743137 0.124177 -0.720000 16 8 0 -1.179748 4.178725 -0.456741 17 8 0 -2.970841 2.835291 1.068131 18 8 0 6.559666 0.267491 0.395896 19 8 0 4.819810 -0.256403 2.202414 20 8 0 3.170922 -1.343142 -2.044360 21 8 0 5.617018 -2.125512 0.541685 22 8 0 2.153109 -1.647878 0.364263 23 8 0 -0.839416 1.278431 -1.396622 24 8 0 1.892659 0.542813 -1.047566 25 8 0 4.157081 -0.015769 -0.178872 26 15 0 5.326679 -0.699170 0.735223 27 15 0 2.755737 -0.735736 -0.625074 28 1 0 -5.927483 0.217218 2.443793 29 1 0 -1.715919 -0.897733 -2.301264 30 1 0 1.885635 1.925081 0.497617 31 1 0 0.723021 0.580203 0.674060 32 1 0 0.615153 2.728165 -1.509560 33 1 0 -0.128023 3.304733 1.118104 34 1 0 -1.533311 1.352468 1.250463 35 1 0 -2.743947 2.089178 -1.451899 36 1 0 -6.283623 -3.882167 0.643446 37 1 0 -5.071183 -3.993605 -0.613463 38 1 0 -0.440290 4.792932 -0.581145 39 1 0 -3.642275 2.148434 1.293542 40 1 0 6.375527 1.206225 0.565536 41 1 0 5.023802 -0.953834 2.848319 42 1 0 2.655627 -2.144412 -2.237407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2831918 0.0750719 0.0663201 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3039.1108869895 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94548580 A.U. after 12 cycles Convg = 0.6893D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001906660 RMS 0.000352877 Step number 14 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 2.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00254 0.00408 0.00930 0.01302 Eigenvalues --- 0.01681 0.01922 0.02098 0.02177 0.02230 Eigenvalues --- 0.02291 0.02319 0.02334 0.02359 0.02391 Eigenvalues --- 0.02582 0.02897 0.02910 0.03026 0.03585 Eigenvalues --- 0.03892 0.04193 0.04378 0.05005 0.05261 Eigenvalues --- 0.05305 0.05326 0.05390 0.05482 0.05496 Eigenvalues --- 0.05508 0.05556 0.05681 0.05984 0.06087 Eigenvalues --- 0.06358 0.07395 0.07674 0.09638 0.10447 Eigenvalues --- 0.11602 0.13756 0.13817 0.13868 0.14085 Eigenvalues --- 0.14315 0.14519 0.15168 0.15995 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16016 0.16036 Eigenvalues --- 0.16278 0.16585 0.17291 0.17469 0.17817 Eigenvalues --- 0.18977 0.20384 0.21330 0.21501 0.21727 Eigenvalues --- 0.21994 0.22105 0.23426 0.23740 0.23823 Eigenvalues --- 0.24362 0.24999 0.25011 0.25021 0.25915 Eigenvalues --- 0.26127 0.27359 0.28102 0.30270 0.33879 Eigenvalues --- 0.34037 0.34171 0.34225 0.34242 0.34306 Eigenvalues --- 0.37524 0.38674 0.39260 0.39777 0.41161 Eigenvalues --- 0.41701 0.43181 0.44061 0.44638 0.47343 Eigenvalues --- 0.48138 0.50201 0.50938 0.51155 0.51700 Eigenvalues --- 0.52083 0.53129 0.54642 0.55472 0.56855 Eigenvalues --- 0.60781 0.61139 0.62483 0.65245 0.73785 Eigenvalues --- 0.76830 0.77165 0.80524 0.92561 0.93640 Eigenvalues --- 0.96822 0.99286 0.99494 0.99778 1.02009 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.448 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.19575 -0.19575 Cosine: 0.962 > 0.500 Length: 1.040 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06034649 RMS(Int)= 0.00049943 Iteration 2 RMS(Cart)= 0.00116413 RMS(Int)= 0.00007828 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007828 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52743 0.00005 0.00000 -0.00016 -0.00014 2.52728 R2 2.53031 -0.00016 0.00002 -0.00005 -0.00001 2.53030 R3 2.05567 -0.00017 0.00011 0.00022 0.00033 2.05600 R4 2.47693 0.00018 -0.00007 0.00017 0.00010 2.47703 R5 2.62095 -0.00033 -0.00006 -0.00074 -0.00079 2.62016 R6 2.04175 -0.00023 0.00010 -0.00005 0.00005 2.04179 R7 2.87871 -0.00037 0.00019 -0.00035 -0.00016 2.87855 R8 2.72780 0.00012 -0.00018 0.00011 -0.00007 2.72773 R9 2.07354 -0.00003 0.00000 0.00001 0.00001 2.07355 R10 2.06729 -0.00003 0.00004 -0.00012 -0.00009 2.06720 R11 2.66651 -0.00012 -0.00005 -0.00028 -0.00035 2.66615 R12 2.64074 0.00019 -0.00006 0.00011 0.00003 2.64078 R13 2.61271 -0.00032 0.00028 0.00053 0.00079 2.61350 R14 2.55178 -0.00019 0.00008 0.00006 0.00013 2.55191 R15 2.54783 -0.00019 0.00002 -0.00009 -0.00007 2.54777 R16 2.54428 -0.00034 0.00004 -0.00006 -0.00002 2.54426 R17 2.60944 -0.00043 0.00016 0.00020 0.00038 2.60981 R18 2.91629 0.00058 -0.00016 0.00104 0.00088 2.91716 R19 2.72410 -0.00033 -0.00030 -0.00179 -0.00215 2.72195 R20 2.07177 0.00007 -0.00001 0.00008 0.00008 2.07185 R21 2.90212 -0.00050 0.00005 0.00054 0.00064 2.90275 R22 2.67916 -0.00058 -0.00039 -0.00284 -0.00324 2.67592 R23 2.07681 0.00007 0.00020 0.00075 0.00096 2.07777 R24 2.92493 -0.00083 0.00026 0.00022 0.00052 2.92545 R25 2.62717 0.00026 0.00073 0.00238 0.00311 2.63028 R26 2.08599 0.00005 -0.00051 -0.00155 -0.00207 2.08392 R27 2.76792 0.00053 0.00032 0.00322 0.00355 2.77147 R28 2.67978 -0.00029 -0.00052 -0.00296 -0.00351 2.67627 R29 2.07313 -0.00004 0.00011 0.00028 0.00040 2.07353 R30 1.90559 -0.00004 0.00011 0.00048 0.00059 1.90618 R31 1.90507 -0.00005 0.00011 0.00047 0.00058 1.90565 R32 1.83170 0.00002 0.00005 0.00032 0.00036 1.83206 R33 1.86443 -0.00013 -0.00019 -0.00037 -0.00056 1.86387 R34 3.02936 0.00156 -0.00017 0.00161 0.00144 3.03080 R35 1.83596 0.00019 0.00025 0.00137 0.00162 1.83758 R36 3.05038 0.00187 0.00007 0.00287 0.00294 3.05331 R37 1.83723 -0.00002 0.00031 0.00142 0.00173 1.83896 R38 3.02102 0.00191 0.00013 0.00310 0.00322 3.02424 R39 1.83686 -0.00001 0.00031 0.00138 0.00169 1.83855 R40 2.77488 0.00005 0.00007 0.00031 0.00038 2.77526 R41 2.78627 0.00008 0.00009 0.00036 0.00045 2.78672 R42 3.02244 0.00149 0.00007 0.00252 0.00258 3.02502 R43 3.08816 0.00058 0.00011 0.00161 0.00171 3.08988 R44 3.09432 -0.00009 -0.00003 0.00041 0.00038 3.09469 A1 2.24212 0.00034 -0.00003 0.00071 0.00054 2.24266 A2 2.01893 -0.00009 -0.00000 0.00012 -0.00009 2.01884 A3 2.02204 -0.00024 0.00007 -0.00032 -0.00046 2.02158 A4 1.98935 0.00001 0.00002 0.00006 0.00010 1.98945 A5 2.19520 -0.00013 0.00002 -0.00054 -0.00053 2.19467 A6 2.09839 0.00012 -0.00004 0.00048 0.00043 2.09883 A7 1.87970 0.00001 -0.00014 -0.00019 -0.00034 1.87936 A8 1.92271 -0.00006 -0.00023 -0.00008 -0.00031 1.92240 A9 1.94791 -0.00011 0.00051 -0.00005 0.00045 1.94836 A10 1.89551 0.00004 -0.00006 0.00031 0.00025 1.89576 A11 1.91073 0.00003 0.00018 0.00017 0.00035 1.91108 A12 1.90644 0.00009 -0.00025 -0.00014 -0.00039 1.90605 A13 2.02797 0.00006 -0.00012 -0.00009 -0.00022 2.02775 A14 2.31247 -0.00023 0.00012 -0.00028 -0.00015 2.31232 A15 1.94272 0.00017 -0.00000 0.00034 0.00034 1.94305 A16 2.13203 0.00006 0.00010 0.00045 0.00055 2.13258 A17 2.07835 -0.00014 -0.00003 -0.00030 -0.00034 2.07801 A18 2.07281 0.00008 -0.00007 -0.00014 -0.00021 2.07260 A19 2.19627 0.00013 0.00025 0.00072 0.00095 2.19722 A20 1.83626 -0.00020 -0.00006 -0.00063 -0.00066 1.83560 A21 2.25064 0.00007 -0.00018 -0.00010 -0.00029 2.25035 A22 1.98765 -0.00003 -0.00010 -0.00003 0.00001 1.98766 A23 1.92313 0.00004 0.00060 0.00343 0.00415 1.92727 A24 1.89488 0.00008 0.00012 0.00045 0.00050 1.89538 A25 1.85020 -0.00002 -0.00003 -0.00148 -0.00182 1.84838 A26 1.92865 -0.00006 0.00012 -0.00013 0.00002 1.92867 A27 1.87617 -0.00001 -0.00074 -0.00239 -0.00306 1.87312 A28 1.77598 -0.00033 -0.00101 -0.00413 -0.00538 1.77060 A29 1.94311 0.00012 0.00077 0.00144 0.00224 1.94534 A30 1.96505 0.00012 -0.00026 -0.00073 -0.00090 1.96415 A31 1.88536 -0.00008 0.00022 0.00086 0.00115 1.88650 A32 1.94390 0.00012 -0.00021 -0.00031 -0.00045 1.94346 A33 1.94267 0.00003 0.00040 0.00239 0.00274 1.94541 A34 1.75323 0.00027 0.00052 0.00224 0.00252 1.75576 A35 1.97400 -0.00048 0.00100 0.00071 0.00182 1.97581 A36 1.87646 0.00001 0.00024 0.00169 0.00193 1.87839 A37 2.01976 -0.00011 -0.00206 -0.00869 -0.01063 2.00913 A38 1.87108 -0.00026 0.00137 0.00404 0.00541 1.87649 A39 1.95388 0.00053 -0.00078 0.00079 -0.00003 1.95385 A40 1.98788 -0.00020 -0.00175 -0.00551 -0.00717 1.98071 A41 1.85292 0.00015 0.00133 0.00501 0.00606 1.85898 A42 1.91754 -0.00033 -0.00004 -0.00259 -0.00260 1.91494 A43 1.87844 -0.00026 0.00101 0.00227 0.00344 1.88187 A44 1.90296 0.00042 -0.00004 0.00061 0.00049 1.90345 A45 1.92293 0.00024 -0.00045 0.00051 0.00012 1.92305 A46 2.08197 -0.00001 -0.00010 -0.00037 -0.00048 2.08149 A47 2.09963 0.00003 0.00007 0.00026 0.00031 2.09994 A48 2.10151 -0.00002 0.00002 0.00003 0.00004 2.10155 A49 2.06565 -0.00008 0.00011 0.00004 0.00020 2.06585 A50 1.95598 -0.00031 -0.00017 -0.00105 -0.00118 1.95480 A51 1.81290 -0.00020 -0.00002 -0.00038 -0.00041 1.81248 A52 1.84333 0.00022 0.00006 0.00060 0.00063 1.84396 A53 2.19814 0.00025 0.00070 0.00462 0.00524 2.20338 A54 2.23345 -0.00045 -0.00044 -0.00305 -0.00359 2.22986 A55 1.88693 0.00025 -0.00041 0.00020 -0.00021 1.88673 A56 1.83557 0.00101 -0.00098 -0.00065 -0.00163 1.83394 A57 1.98221 -0.00000 0.00035 0.00011 0.00046 1.98267 A58 1.91899 -0.00008 -0.00037 -0.00213 -0.00250 1.91649 A59 1.93034 -0.00009 -0.00025 -0.00171 -0.00196 1.92838 A60 1.92368 -0.00010 -0.00000 0.00088 0.00012 1.92380 A61 2.08407 -0.00032 0.00036 -0.00042 -0.00006 2.08401 A62 2.19083 0.00060 0.00278 0.01179 0.01458 2.20541 A63 1.84264 -0.00021 0.00007 -0.00086 -0.00079 1.84186 A64 1.98860 0.00049 0.00016 0.00278 0.00295 1.99155 A65 1.75169 -0.00041 0.00002 -0.00225 -0.00222 1.74946 A66 2.03569 -0.00003 -0.00059 -0.00159 -0.00217 2.03351 A67 1.74058 0.00039 0.00035 0.00278 0.00313 1.74372 A68 2.06462 -0.00029 0.00007 -0.00103 -0.00096 2.06367 A69 2.05647 -0.00011 -0.00011 -0.00068 -0.00080 2.05568 A70 1.78171 -0.00008 0.00011 -0.00040 -0.00029 1.78142 A71 1.75862 0.00018 0.00015 0.00138 0.00153 1.76015 A72 2.03894 0.00033 -0.00021 0.00106 0.00085 2.03979 A73 2.02523 0.00000 0.00016 0.00057 0.00073 2.02596 A74 1.75414 -0.00039 -0.00007 -0.00215 -0.00221 1.75193 D1 0.00249 -0.00029 0.00320 -0.01528 -0.01209 -0.00959 D2 3.12815 0.00065 -0.00539 0.02596 0.02057 -3.13446 D3 -0.00453 0.00040 -0.00370 0.01662 0.01291 0.00838 D4 -3.13016 -0.00055 0.00490 -0.02469 -0.01979 3.13323 D5 0.01510 -0.00013 0.00066 0.00094 0.00160 0.01670 D6 3.13310 -0.00002 0.00052 0.00137 0.00187 3.13498 D7 -0.02116 0.00014 -0.00023 -0.00026 -0.00049 -0.02165 D8 -3.03355 -0.00003 -0.00253 -0.01678 -0.01937 -3.05293 D9 -3.14061 0.00004 -0.00010 -0.00065 -0.00073 -3.14134 D10 0.13019 -0.00013 -0.00240 -0.01716 -0.01962 0.11057 D11 -3.09387 0.00003 0.00330 0.01751 0.02071 -3.07316 D12 1.11311 0.00005 0.00298 0.01700 0.02009 1.13321 D13 -0.93729 -0.00001 0.00347 0.01767 0.02112 -0.91617 D14 -1.02933 0.00005 0.00301 0.01773 0.02064 -1.00869 D15 -3.10553 0.00007 0.00269 0.01721 0.02002 -3.08551 D16 1.12725 0.00002 0.00318 0.01788 0.02105 1.14830 D17 1.09164 0.00005 0.00287 0.01746 0.02023 1.11187 D18 -0.98456 0.00007 0.00256 0.01694 0.01961 -0.96495 D19 -3.03496 0.00001 0.00304 0.01761 0.02064 -3.01432 D20 -2.83055 -0.00001 0.00053 0.00093 0.00146 -2.82910 D21 1.37067 0.00003 0.00092 0.00096 0.00188 1.37255 D22 -0.70956 -0.00012 0.00116 0.00085 0.00201 -0.70755 D23 -3.13634 0.00001 0.00015 0.00197 0.00211 -3.13423 D24 0.00709 0.00001 -0.00014 0.00330 0.00316 0.01025 D25 -0.00265 -0.00001 -0.00037 -0.00256 -0.00292 -0.00558 D26 3.14078 -0.00000 -0.00066 -0.00123 -0.00188 3.13890 D27 -0.01014 0.00012 -0.00061 -0.00111 -0.00173 -0.01187 D28 3.12621 0.00000 0.00032 -0.00241 -0.00209 3.12413 D29 3.13771 0.00014 -0.00021 0.00248 0.00226 3.13997 D30 -0.00912 0.00002 0.00073 0.00118 0.00190 -0.00722 D31 -3.13726 0.00008 -0.00035 0.00307 0.00271 -3.13455 D32 -0.00328 0.00007 -0.00085 -0.00130 -0.00214 -0.00543 D33 3.13945 -0.00005 -0.00039 -0.00199 -0.00238 3.13707 D34 0.01093 0.00003 0.00095 0.00507 0.00602 0.01695 D35 -0.00398 -0.00006 -0.00011 -0.00331 -0.00342 -0.00740 D36 -3.13250 0.00003 0.00123 0.00374 0.00498 -3.12752 D37 -0.00369 0.00006 -0.00097 0.00381 0.00283 -0.00085 D38 3.13968 0.00006 -0.00125 0.00509 0.00384 -3.13966 D39 0.00851 -0.00031 0.00229 -0.00776 -0.00546 0.00304 D40 -3.12658 -0.00016 0.00112 -0.00615 -0.00502 -3.13161 D41 0.01709 -0.00009 -0.00031 -0.00055 -0.00086 0.01622 D42 3.02597 0.00016 0.00218 0.01718 0.01929 3.04527 D43 -3.12997 -0.00022 0.00067 -0.00191 -0.00122 -3.13119 D44 -0.12108 0.00003 0.00316 0.01582 0.01893 -0.10215 D45 -1.60457 -0.00005 0.00569 0.02151 0.02718 -1.57739 D46 2.67377 0.00017 0.00565 0.02212 0.02778 2.70156 D47 0.47813 -0.00005 0.00471 0.01835 0.02305 0.50118 D48 0.51270 -0.00004 0.00636 0.02476 0.03110 0.54380 D49 -1.49214 0.00018 0.00631 0.02536 0.03171 -1.46043 D50 2.59540 -0.00004 0.00538 0.02159 0.02698 2.62238 D51 2.54046 -0.00009 0.00552 0.02104 0.02649 2.56695 D52 0.53562 0.00013 0.00548 0.02164 0.02710 0.56272 D53 -1.66002 -0.00010 0.00454 0.01788 0.02237 -1.63766 D54 2.02153 -0.00007 -0.01011 -0.04015 -0.05026 1.97127 D55 -0.13677 -0.00004 -0.01032 -0.04120 -0.05156 -0.18833 D56 -2.19971 0.00004 -0.01007 -0.03910 -0.04915 -2.24886 D57 -0.65815 -0.00000 -0.00044 -0.00113 -0.00148 -0.65963 D58 -2.82157 0.00019 0.00119 0.00750 0.00875 -2.81282 D59 1.29555 -0.00018 0.00135 0.00479 0.00616 1.30171 D60 1.38889 -0.00006 0.00004 -0.00113 -0.00105 1.38784 D61 -0.77452 0.00013 0.00167 0.00751 0.00918 -0.76534 D62 -2.94059 -0.00024 0.00183 0.00479 0.00659 -2.93400 D63 -2.75579 -0.00001 0.00055 0.00223 0.00285 -2.75293 D64 1.36399 0.00019 0.00219 0.01087 0.01308 1.37707 D65 -0.80208 -0.00019 0.00234 0.00815 0.01049 -0.79159 D66 -1.31643 -0.00007 0.00517 0.02920 0.03425 -1.28219 D67 3.03081 0.00031 0.00586 0.03290 0.03888 3.06969 D68 0.89155 0.00020 0.00572 0.03120 0.03692 0.92847 D69 2.66905 -0.00017 -0.00412 -0.01874 -0.02291 2.64614 D70 0.60526 0.00017 -0.00525 -0.02171 -0.02704 0.57822 D71 -1.47369 -0.00003 -0.00546 -0.02383 -0.02928 -1.50296 D72 -1.48266 -0.00063 -0.00360 -0.02085 -0.02448 -1.50714 D73 2.73673 -0.00029 -0.00474 -0.02382 -0.02861 2.70813 D74 0.65779 -0.00048 -0.00495 -0.02594 -0.03085 0.62694 D75 0.71119 -0.00022 -0.00503 -0.02282 -0.02786 0.68334 D76 -1.35260 0.00013 -0.00616 -0.02580 -0.03199 -1.38458 D77 2.85164 -0.00007 -0.00637 -0.02791 -0.03423 2.81742 D78 -3.08219 -0.00057 0.00857 0.00229 0.01079 -3.07140 D79 1.19184 -0.00050 0.00859 0.00488 0.01355 1.20539 D80 -0.95911 -0.00050 0.00903 0.00562 0.01464 -0.94446 D81 -2.55209 0.00009 0.00343 0.02393 0.02747 -2.52463 D82 0.74756 -0.00019 0.00054 0.00326 0.00391 0.75147 D83 -0.50299 -0.00002 0.00473 0.02842 0.03304 -0.46995 D84 2.79666 -0.00030 0.00185 0.00776 0.00948 2.80615 D85 1.58267 0.00035 0.00475 0.03069 0.03545 1.61812 D86 -1.40086 0.00007 0.00187 0.01002 0.01189 -1.38897 D87 -0.29915 0.00003 0.00988 0.03990 0.04983 -0.24932 D88 -2.43403 0.00033 0.01066 0.04237 0.05302 -2.38101 D89 1.77625 -0.00015 0.01036 0.04000 0.05032 1.82657 D90 -0.83797 -0.00016 -0.00150 -0.00724 -0.00875 -0.84672 D91 -3.09415 -0.00030 -0.00091 -0.00648 -0.00739 -3.10154 D92 0.96419 0.00007 -0.00110 -0.00523 -0.00633 0.95786 D93 -1.93224 -0.00082 -0.00822 -0.03883 -0.04705 -1.97929 D94 0.29593 -0.00037 -0.00838 -0.03700 -0.04538 0.25056 D95 2.54058 -0.00045 -0.00837 -0.03714 -0.04551 2.49507 D96 0.41478 -0.00047 -0.00720 -0.03352 -0.04072 0.37406 D97 -1.84378 -0.00077 -0.00694 -0.03410 -0.04104 -1.88482 D98 2.63604 -0.00038 -0.00694 -0.03211 -0.03905 2.59700 D99 2.99905 -0.00003 -0.00451 -0.01479 -0.01930 2.97975 D100 0.72959 -0.00006 -0.00430 -0.01429 -0.01859 0.71100 D101 -1.47724 0.00004 -0.00433 -0.01401 -0.01835 -1.49559 D102 2.82647 0.00072 -0.00213 0.00553 0.00340 2.82988 D103 -1.57251 0.00050 -0.00197 0.00479 0.00282 -1.56969 D104 0.65293 0.00059 -0.00240 0.00433 0.00193 0.65486 D105 -1.62502 0.00050 -0.00012 0.00988 0.00976 -1.61526 D106 0.61667 0.00051 -0.00004 0.01043 0.01039 0.62706 D107 2.83264 0.00064 -0.00026 0.01050 0.01024 2.84288 Item Value Threshold Converged? Maximum Force 0.001907 0.002500 YES RMS Force 0.000353 0.001667 YES Maximum Displacement 0.301625 0.010000 NO RMS Displacement 0.060730 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363588 0.000000 3 C 6.878942 4.483226 0.000000 4 C 2.669491 2.120998 5.906760 0.000000 5 C 2.306401 3.517257 7.128586 1.410868 0.000000 6 C 2.226276 2.205209 5.132201 1.397438 2.383942 7 C 6.444771 4.100947 1.523263 5.595340 6.878453 8 C 5.912024 4.709941 2.570511 5.732906 6.857954 9 C 4.377232 3.779633 3.211240 4.381729 5.409119 10 C 4.435914 2.545171 3.367819 3.643064 4.892973 11 N 3.536457 4.281172 8.108727 2.417435 1.350412 12 N 1.337381 4.437344 7.541246 2.378270 1.348221 13 N 1.338975 3.527323 5.698324 2.443675 2.814747 14 N 4.031819 1.310786 5.576037 1.383006 2.557156 15 N 3.569116 1.386529 4.082775 2.206885 3.524971 16 O 6.489065 5.416264 3.764645 6.454442 7.569803 17 O 3.987989 4.633194 4.548432 4.750346 5.530797 18 O 11.929864 9.258862 5.498886 10.718822 11.821415 19 O 10.126493 8.170535 4.575818 9.228018 10.154631 20 O 9.317623 5.627954 3.860837 7.387961 8.608692 21 O 11.135403 8.383266 5.649810 9.654229 10.624246 22 O 7.663992 4.958712 3.108298 6.137955 7.152808 23 O 5.690190 2.788785 2.434427 4.464826 5.821827 24 O 7.755751 4.609505 1.443454 6.326105 7.614326 25 O 9.634548 6.774790 3.264208 8.287324 9.441010 26 P 10.672975 8.072115 4.681729 9.402608 10.441137 27 P 8.386402 5.248902 2.629632 6.800561 7.976149 28 H 1.087989 5.398412 7.531568 3.757207 3.270209 29 H 5.423271 1.080471 4.199337 3.177057 4.551392 30 H 7.591414 5.551825 1.097277 6.867637 8.032070 31 H 6.145307 4.089988 1.093915 5.232505 6.357497 32 H 7.414504 4.815898 2.141866 6.481048 7.806740 33 H 6.368146 5.540759 2.675144 6.418054 7.453133 34 H 4.171446 3.742041 2.973498 4.152494 5.098018 35 H 4.698283 3.070842 4.244248 4.071831 5.258655 36 H 3.840501 5.268789 8.982929 3.321996 2.042721 37 H 4.354553 4.094570 8.078555 2.631045 2.053140 38 H 7.436592 6.165666 3.909873 7.337654 8.485941 39 H 3.015999 4.369535 5.045507 4.077830 4.696520 40 H 11.801584 9.282994 5.229258 10.745578 11.869648 41 H 10.375067 8.597793 5.317377 9.504515 10.333735 42 H 9.078076 5.277302 4.344209 6.974761 8.147163 6 7 8 9 10 6 C 0.000000 7 C 4.638956 0.000000 8 C 4.518136 1.543697 0.000000 9 C 3.085978 2.384070 1.536072 0.000000 10 C 2.557125 2.343260 2.372916 1.548081 0.000000 11 N 3.645554 7.962960 8.084166 6.678125 6.056408 12 N 2.683419 7.227550 6.916437 5.391987 5.199553 13 N 1.346363 5.148544 4.613355 3.079175 3.129314 14 N 2.295961 5.336198 5.837639 4.726467 3.663302 15 N 1.381054 3.477710 3.673549 2.521336 1.466598 16 O 5.189691 2.446960 1.416037 2.390686 2.914041 17 O 3.353794 3.647717 2.445767 1.391884 2.482535 18 O 10.289032 6.788390 7.751605 8.630230 8.825121 19 O 8.789200 6.062022 6.750188 7.317978 7.762865 20 O 7.303620 4.798257 6.255836 6.654974 6.094306 21 O 9.536980 7.083760 8.176429 8.637923 8.633953 22 O 6.008821 4.425515 5.481461 5.520702 5.378988 23 O 3.650923 1.440392 2.382511 2.376651 1.416219 24 O 5.806523 2.395701 3.801039 4.393826 4.114469 25 O 7.881465 4.608006 5.743616 6.444377 6.465723 26 P 9.077308 6.115637 7.113082 7.750183 7.900106 27 P 6.528679 3.892272 5.176283 5.571276 5.329531 28 H 3.214410 7.076475 6.339295 4.842639 5.155551 29 H 3.229230 3.845688 4.766927 4.159839 2.811509 30 H 6.014089 2.162323 2.808081 3.743369 4.216731 31 H 4.524241 2.178439 2.874943 3.014011 3.281952 32 H 5.559740 1.096373 2.184197 3.301683 3.114144 33 H 5.201065 2.212018 1.099507 2.190498 3.343878 34 H 2.984161 2.699025 2.145074 1.102763 2.154114 35 H 2.998407 2.974644 2.824658 2.178709 1.097264 36 H 4.426592 8.852525 8.880170 7.430447 6.918669 37 H 4.004697 7.988386 8.297540 6.982834 6.195822 38 H 6.102793 2.714260 1.948881 3.237251 3.742241 39 H 2.705508 4.272167 3.265249 1.903777 2.689445 40 H 10.194823 6.435755 7.284745 8.280509 8.582558 41 H 9.154712 6.825544 7.471492 7.904529 8.364894 42 H 7.068502 5.206308 6.652112 6.846424 6.152017 11 12 13 14 15 11 N 0.000000 12 N 2.322240 0.000000 13 N 4.164335 2.410536 0.000000 14 N 3.066799 3.719132 3.590900 0.000000 15 N 4.623787 4.042309 2.461111 2.262372 0.000000 16 O 8.825009 7.565359 5.185326 6.576376 4.357896 17 O 6.870804 5.202548 2.807042 5.397028 3.255528 18 O 12.491630 12.379898 10.924349 10.113852 9.311259 19 O 10.845085 10.567041 9.266057 8.868370 8.068180 20 O 9.097749 9.497582 8.338651 6.415049 6.189145 21 O 11.063915 11.323950 10.315153 8.964145 8.706870 22 O 7.709205 7.854153 6.841529 5.534647 5.239224 23 O 6.846526 6.324391 4.421643 4.076549 2.329821 24 O 8.431559 8.241431 6.612825 5.685656 4.629456 25 O 10.135138 10.053411 8.607825 7.654936 6.866951 26 P 11.049614 11.029426 9.750526 8.813555 8.190268 27 P 8.614130 8.694673 7.396375 6.077783 5.507782 28 H 4.378601 2.057419 2.060567 5.118851 4.489414 29 H 5.196777 5.514626 4.510752 2.130797 2.144638 30 H 9.045703 8.338514 6.420596 6.624967 5.048264 31 H 7.316394 6.744949 5.067245 5.017685 3.671127 32 H 8.863628 8.197744 6.097556 6.103658 4.322665 33 H 8.684231 7.413420 5.148650 6.599719 4.499244 34 H 6.320321 5.092856 3.004468 4.539278 2.606695 35 H 6.421495 5.501930 3.428255 4.128004 2.099024 36 H 1.008707 2.510195 4.717365 4.072338 5.517426 37 H 1.008425 3.240758 4.775392 2.790964 4.732080 38 H 9.724862 8.509004 6.132527 7.373825 5.198553 39 H 6.046184 4.260238 1.902460 4.919321 2.997192 40 H 12.630683 12.350760 10.747930 10.214229 9.203933 41 H 10.947474 10.738967 9.614875 9.177259 8.539216 42 H 8.515255 9.126538 8.186777 5.914005 6.024279 16 17 18 19 20 16 O 0.000000 17 O 2.708565 0.000000 18 O 8.713372 9.878641 0.000000 19 O 7.963435 8.476866 2.563316 0.000000 20 O 7.205583 8.045704 4.481570 4.693548 0.000000 21 O 9.349508 9.947842 2.579374 2.624090 3.654723 22 O 6.765303 6.832305 4.820671 3.545549 2.633590 23 O 3.047589 3.605057 7.683923 6.918378 4.843780 24 O 4.798142 5.772293 4.881976 4.462119 2.488936 25 O 6.807078 7.771457 2.485539 2.488630 2.495923 26 P 8.240330 9.030434 1.603830 1.615743 3.584157 27 P 6.302605 6.949340 4.068236 3.547581 1.600360 28 H 6.836259 4.183163 12.565624 10.673756 10.209934 29 H 5.431060 5.181835 8.700461 7.885843 4.836220 30 H 3.932455 4.946658 4.966928 4.060871 4.343292 31 H 4.232087 4.328605 5.869675 4.499338 4.128079 32 H 2.546354 4.423746 6.689782 6.373440 4.825799 33 H 2.086499 2.890546 7.369121 6.229807 6.520484 34 H 3.319557 2.073833 8.182798 6.622175 6.341828 35 H 2.815381 2.615752 9.665316 8.745990 6.867707 36 H 9.611462 7.501306 13.321612 11.577564 10.031974 37 H 9.060878 7.339878 12.246813 10.731850 8.644084 38 H 0.969484 3.611452 8.390516 7.856885 7.249261 39 H 3.642336 0.986319 10.384775 8.841552 8.336800 40 H 8.173997 9.474032 0.972406 2.695140 4.855833 41 H 8.737715 9.030710 3.160755 0.973136 5.234547 42 H 7.625432 8.219620 5.284455 5.281878 0.972916 21 22 23 24 25 21 O 0.000000 22 O 3.537605 0.000000 23 O 7.585216 4.553341 0.000000 24 O 4.861876 2.621267 2.865809 0.000000 25 O 2.665090 2.641930 5.317959 2.487733 0.000000 26 P 1.468603 3.355686 6.841975 4.069331 1.635092 27 P 3.406213 1.474669 4.205983 1.600771 1.637640 28 H 11.865853 8.457264 6.463202 8.526031 10.344261 29 H 7.883030 4.642321 2.516871 4.026288 6.225860 30 H 5.527959 3.576215 3.382064 2.073389 3.077778 31 H 5.629374 2.660348 2.682136 2.081877 3.602771 32 H 7.269416 4.995790 2.053567 2.563776 4.671619 33 H 7.953678 5.519416 3.310864 4.048160 5.579135 34 H 7.993695 4.824844 2.762347 4.198425 6.007313 35 H 9.592157 6.402203 2.069288 4.919324 7.338433 36 H 11.845613 8.535927 7.776402 9.360106 11.001828 37 H 10.716138 7.446536 6.808810 8.227689 9.889909 38 H 9.284134 7.007325 3.588791 4.856322 6.674497 39 H 10.227957 6.962684 3.981107 6.208848 8.206936 40 H 3.420753 5.106121 7.469102 4.789215 2.636042 41 H 2.645655 3.852913 7.595522 5.216101 3.278043 42 H 4.049782 2.688262 4.998369 3.056237 3.314156 26 27 28 29 30 26 P 0.000000 27 P 2.920685 0.000000 28 H 11.341043 9.188535 0.000000 29 H 7.591936 4.688322 6.441551 0.000000 30 H 4.352221 3.018247 8.140642 5.294831 0.000000 31 H 4.809771 2.748419 6.802780 4.013277 1.786195 32 H 6.244795 4.159763 8.042982 4.376710 2.515814 33 H 6.794101 5.267949 6.684876 5.628333 2.505581 34 H 7.172680 5.116567 4.661365 4.197025 3.495477 35 H 8.830662 6.237901 5.351041 3.295688 5.028097 36 H 11.854868 9.507630 4.490672 6.200731 9.884463 37 H 10.799160 8.319773 5.274050 4.868341 9.063077 38 H 8.092492 6.381040 7.771209 6.058814 3.867657 39 H 9.416470 7.255981 3.206667 5.093748 5.546779 40 H 2.183237 4.272726 12.386110 8.752262 4.546415 41 H 2.150163 4.146121 10.906283 8.372773 4.878135 42 H 4.241290 2.144215 10.020506 4.489338 4.976587 31 32 33 34 35 31 H 0.000000 32 H 3.064486 0.000000 33 H 2.917625 2.782764 0.000000 34 H 2.427583 3.759442 2.407241 0.000000 35 H 4.308871 3.467625 3.878508 3.048856 0.000000 36 H 8.149962 9.778560 9.433167 7.046143 7.258918 37 H 7.328676 8.833549 8.941662 6.629934 6.583310 38 H 4.560884 2.477716 2.293270 4.050068 3.668766 39 H 4.644262 5.136662 3.706178 2.248839 2.865750 40 H 5.697731 6.280159 6.830799 7.897506 9.380687 41 H 5.085088 7.218369 6.939149 7.117646 9.386856 42 H 4.431281 5.344828 6.999195 6.494086 6.928397 36 37 38 39 40 36 H 0.000000 37 H 1.750486 0.000000 38 H 10.528265 9.924444 0.000000 39 H 6.618258 6.592244 4.567726 0.000000 40 H 13.463805 12.446369 7.778989 10.048197 0.000000 41 H 11.628297 10.833123 8.687700 9.316390 3.447716 42 H 9.443040 7.987551 7.774184 8.404556 5.728701 41 42 41 H 0.000000 42 H 5.700533 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.340695 -0.365401 1.636689 2 6 0 -2.441501 -0.921698 -1.576736 3 6 0 1.128545 1.293144 -0.011947 4 6 0 -4.012290 -1.599089 -0.322784 5 6 0 -5.029639 -2.275872 0.382563 6 6 0 -3.754127 -0.285175 0.076987 7 6 0 0.099078 2.177014 -0.704263 8 6 0 -0.720292 3.057685 0.263235 9 6 0 -1.912801 2.140814 0.574338 10 6 0 -2.137540 1.486267 -0.810442 11 7 0 -5.372758 -3.551587 0.102504 12 7 0 -5.685229 -1.629259 1.367343 13 7 0 -4.394367 0.382451 1.055282 14 7 0 -3.178190 -1.983351 -1.356866 15 7 0 -2.721788 0.143228 -0.734220 16 8 0 -1.213839 4.216823 -0.383271 17 8 0 -3.010287 2.824298 1.089812 18 8 0 6.512749 0.276466 0.451153 19 8 0 4.768782 -0.347261 2.223195 20 8 0 3.153174 -1.254921 -2.089038 21 8 0 5.593142 -2.133152 0.486280 22 8 0 2.094757 -1.645630 0.290647 23 8 0 -0.861029 1.370140 -1.412697 24 8 0 1.874736 0.603637 -1.037296 25 8 0 4.119029 -0.007476 -0.154965 26 15 0 5.288599 -0.718906 0.739182 27 15 0 2.720494 -0.699653 -0.651813 28 1 0 -5.892816 0.111886 2.443584 29 1 0 -1.659643 -0.838398 -2.317801 30 1 0 1.823389 1.909103 0.572693 31 1 0 0.653314 0.561612 0.648104 32 1 0 0.614193 2.798329 -1.446327 33 1 0 -0.162596 3.312668 1.175853 34 1 0 -1.558453 1.353257 1.260107 35 1 0 -2.787460 2.125619 -1.421035 36 1 0 -6.104389 -3.994179 0.637592 37 1 0 -4.889738 -4.061505 -0.621095 38 1 0 -0.470977 4.824388 -0.520817 39 1 0 -3.670602 2.124013 1.305241 40 1 0 6.314433 1.206457 0.654532 41 1 0 4.940224 -1.089900 2.828248 42 1 0 2.658894 -2.064859 -2.304107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2774856 0.0765741 0.0672487 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3043.8738749071 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94567457 A.U. after 12 cycles Convg = 0.6986D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001564149 RMS 0.000309126 Step number 15 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 2.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00192 0.00259 0.00356 0.00811 0.01296 Eigenvalues --- 0.01705 0.01869 0.02098 0.02180 0.02230 Eigenvalues --- 0.02256 0.02319 0.02333 0.02370 0.02394 Eigenvalues --- 0.02546 0.02898 0.02911 0.03016 0.03563 Eigenvalues --- 0.04008 0.04202 0.04620 0.04871 0.05288 Eigenvalues --- 0.05310 0.05344 0.05393 0.05489 0.05505 Eigenvalues --- 0.05508 0.05536 0.05683 0.05963 0.06073 Eigenvalues --- 0.06360 0.07425 0.07693 0.09617 0.10409 Eigenvalues --- 0.11600 0.13767 0.13822 0.13966 0.14097 Eigenvalues --- 0.14321 0.14521 0.15184 0.15994 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16017 0.16042 Eigenvalues --- 0.16251 0.16590 0.17218 0.17471 0.17886 Eigenvalues --- 0.18874 0.20408 0.21336 0.21518 0.21675 Eigenvalues --- 0.21920 0.22083 0.23633 0.23731 0.24262 Eigenvalues --- 0.24994 0.25001 0.25018 0.25473 0.25933 Eigenvalues --- 0.26310 0.27409 0.28237 0.30304 0.33983 Eigenvalues --- 0.34035 0.34170 0.34223 0.34300 0.34431 Eigenvalues --- 0.38170 0.38716 0.39265 0.39758 0.41104 Eigenvalues --- 0.41740 0.43195 0.44053 0.44664 0.47190 Eigenvalues --- 0.48714 0.50227 0.50939 0.51159 0.51766 Eigenvalues --- 0.52129 0.53138 0.54453 0.55481 0.57054 Eigenvalues --- 0.60998 0.61139 0.62515 0.65257 0.75263 Eigenvalues --- 0.76819 0.77165 0.81112 0.92416 0.93633 Eigenvalues --- 0.96658 0.99287 0.99511 0.99773 1.02158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.480 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.23059 -0.23059 Cosine: 0.944 > 0.500 Length: 1.059 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04375545 RMS(Int)= 0.00053307 Iteration 2 RMS(Cart)= 0.00081892 RMS(Int)= 0.00004620 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00004620 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52728 0.00007 -0.00003 0.00020 0.00017 2.52746 R2 2.53030 -0.00001 -0.00000 -0.00009 -0.00008 2.53021 R3 2.05600 -0.00028 0.00008 -0.00010 -0.00002 2.05598 R4 2.47703 0.00034 0.00002 0.00073 0.00075 2.47777 R5 2.62016 -0.00039 -0.00018 -0.00089 -0.00106 2.61910 R6 2.04179 -0.00027 0.00001 -0.00025 -0.00024 2.04155 R7 2.87855 -0.00007 -0.00004 0.00002 -0.00002 2.87853 R8 2.72773 0.00015 -0.00002 -0.00024 -0.00025 2.72748 R9 2.07355 0.00000 0.00000 0.00012 0.00012 2.07367 R10 2.06720 -0.00009 -0.00002 -0.00019 -0.00021 2.06699 R11 2.66615 0.00006 -0.00008 0.00008 -0.00001 2.66614 R12 2.64078 0.00020 0.00001 0.00011 0.00010 2.64087 R13 2.61350 -0.00069 0.00018 -0.00023 -0.00006 2.61344 R14 2.55191 -0.00027 0.00003 -0.00003 -0.00000 2.55191 R15 2.54777 -0.00007 -0.00002 -0.00007 -0.00009 2.54768 R16 2.54426 -0.00024 -0.00000 -0.00051 -0.00052 2.54374 R17 2.60981 -0.00051 0.00009 -0.00069 -0.00059 2.60922 R18 2.91716 0.00044 0.00020 0.00235 0.00258 2.91975 R19 2.72195 0.00005 -0.00050 -0.00123 -0.00174 2.72021 R20 2.07185 0.00002 0.00002 0.00018 0.00020 2.07204 R21 2.90275 -0.00061 0.00015 0.00013 0.00030 2.90305 R22 2.67592 -0.00019 -0.00075 -0.00214 -0.00288 2.67304 R23 2.07777 -0.00012 0.00022 0.00019 0.00041 2.07818 R24 2.92545 -0.00027 0.00012 0.00006 0.00017 2.92562 R25 2.63028 -0.00035 0.00072 0.00112 0.00183 2.63211 R26 2.08392 0.00039 -0.00048 -0.00034 -0.00081 2.08311 R27 2.77147 0.00031 0.00082 0.00166 0.00248 2.77395 R28 2.67627 0.00043 -0.00081 -0.00087 -0.00171 2.67455 R29 2.07353 -0.00038 0.00009 -0.00093 -0.00084 2.07269 R30 1.90618 -0.00032 0.00014 0.00006 0.00020 1.90638 R31 1.90565 -0.00033 0.00013 0.00003 0.00017 1.90581 R32 1.83206 -0.00004 0.00008 0.00013 0.00022 1.83227 R33 1.86387 -0.00000 -0.00013 -0.00072 -0.00085 1.86303 R34 3.03080 0.00060 0.00033 0.00091 0.00124 3.03204 R35 1.83758 -0.00064 0.00037 0.00022 0.00060 1.83818 R36 3.05331 0.00074 0.00068 0.00160 0.00228 3.05559 R37 1.83896 -0.00085 0.00040 0.00011 0.00051 1.83947 R38 3.02424 0.00072 0.00074 0.00193 0.00267 3.02691 R39 1.83855 -0.00082 0.00039 0.00012 0.00051 1.83905 R40 2.77526 -0.00011 0.00009 0.00021 0.00030 2.77556 R41 2.78672 -0.00014 0.00010 0.00021 0.00032 2.78704 R42 3.02502 0.00045 0.00060 0.00162 0.00222 3.02723 R43 3.08988 -0.00041 0.00040 0.00000 0.00040 3.09028 R44 3.09469 -0.00097 0.00009 -0.00138 -0.00130 3.09339 A1 2.24266 0.00020 0.00012 0.00106 0.00108 2.24374 A2 2.01884 -0.00006 -0.00002 -0.00020 -0.00035 2.01848 A3 2.02158 -0.00013 -0.00011 -0.00041 -0.00066 2.02092 A4 1.98945 -0.00002 0.00002 -0.00058 -0.00054 1.98891 A5 2.19467 -0.00006 -0.00012 -0.00020 -0.00034 2.19433 A6 2.09883 0.00008 0.00010 0.00090 0.00099 2.09981 A7 1.87936 -0.00008 -0.00008 -0.00065 -0.00073 1.87864 A8 1.92240 0.00009 -0.00007 0.00087 0.00079 1.92319 A9 1.94836 -0.00003 0.00010 0.00018 0.00028 1.94864 A10 1.89576 0.00004 0.00006 0.00085 0.00091 1.89666 A11 1.91108 -0.00005 0.00008 -0.00119 -0.00111 1.90997 A12 1.90605 0.00002 -0.00009 -0.00005 -0.00015 1.90590 A13 2.02775 0.00011 -0.00005 -0.00024 -0.00030 2.02745 A14 2.31232 -0.00016 -0.00003 0.00027 0.00025 2.31257 A15 1.94305 0.00005 0.00008 -0.00000 0.00008 1.94313 A16 2.13258 -0.00005 0.00013 0.00009 0.00022 2.13279 A17 2.07801 -0.00006 -0.00008 -0.00036 -0.00045 2.07756 A18 2.07260 0.00011 -0.00005 0.00028 0.00023 2.07283 A19 2.19722 -0.00009 0.00022 0.00123 0.00144 2.19866 A20 1.83560 -0.00000 -0.00015 -0.00031 -0.00045 1.83515 A21 2.25035 0.00009 -0.00007 -0.00093 -0.00101 2.24934 A22 1.98766 0.00006 0.00000 0.00033 0.00039 1.98805 A23 1.92727 0.00014 0.00096 0.00287 0.00387 1.93115 A24 1.89538 -0.00023 0.00012 -0.00193 -0.00185 1.89354 A25 1.84838 -0.00022 -0.00042 -0.00050 -0.00105 1.84733 A26 1.92867 0.00021 0.00000 0.00137 0.00139 1.93006 A27 1.87312 0.00003 -0.00070 -0.00220 -0.00287 1.87025 A28 1.77060 0.00023 -0.00124 0.00139 0.00004 1.77064 A29 1.94534 0.00000 0.00052 -0.00038 0.00015 1.94549 A30 1.96415 -0.00008 -0.00021 -0.00029 -0.00046 1.96369 A31 1.88650 -0.00036 0.00026 -0.00133 -0.00104 1.88546 A32 1.94346 0.00012 -0.00010 0.00042 0.00036 1.94381 A33 1.94541 0.00009 0.00063 0.00023 0.00084 1.94625 A34 1.75576 0.00018 0.00058 0.00327 0.00368 1.75944 A35 1.97581 -0.00061 0.00042 -0.00089 -0.00040 1.97541 A36 1.87839 -0.00003 0.00045 0.00038 0.00084 1.87924 A37 2.00913 0.00043 -0.00245 -0.00255 -0.00492 2.00421 A38 1.87649 -0.00035 0.00125 0.00088 0.00214 1.87863 A39 1.95385 0.00034 -0.00001 -0.00056 -0.00060 1.95325 A40 1.98071 0.00037 -0.00165 -0.00271 -0.00431 1.97641 A41 1.85898 0.00001 0.00140 0.00414 0.00535 1.86434 A42 1.91494 -0.00029 -0.00060 -0.00270 -0.00329 1.91165 A43 1.88187 -0.00025 0.00079 0.00410 0.00499 1.88686 A44 1.90345 0.00010 0.00011 -0.00262 -0.00257 1.90088 A45 1.92305 0.00006 0.00003 0.00011 0.00019 1.92324 A46 2.08149 0.00004 -0.00011 -0.00002 -0.00014 2.08134 A47 2.09994 -0.00002 0.00007 -0.00003 0.00002 2.09996 A48 2.10155 -0.00002 0.00001 -0.00011 -0.00011 2.10144 A49 2.06585 -0.00012 0.00005 -0.00012 -0.00005 2.06579 A50 1.95480 -0.00004 -0.00027 -0.00141 -0.00165 1.95315 A51 1.81248 -0.00008 -0.00010 0.00010 -0.00000 1.81248 A52 1.84396 0.00006 0.00015 0.00092 0.00102 1.84498 A53 2.20338 -0.00018 0.00121 0.00487 0.00599 2.20937 A54 2.22986 0.00013 -0.00083 -0.00405 -0.00499 2.22487 A55 1.88673 0.00031 -0.00005 0.00114 0.00109 1.88782 A56 1.83394 0.00102 -0.00038 0.00187 0.00150 1.83544 A57 1.98267 -0.00013 0.00011 -0.00012 -0.00002 1.98265 A58 1.91649 0.00001 -0.00058 -0.00053 -0.00110 1.91539 A59 1.92838 -0.00013 -0.00045 -0.00126 -0.00171 1.92667 A60 1.92380 -0.00001 0.00003 0.00139 0.00101 1.92481 A61 2.08401 -0.00045 -0.00001 -0.00058 -0.00059 2.08342 A62 2.20541 -0.00156 0.00336 0.00416 0.00752 2.21292 A63 1.84186 -0.00037 -0.00018 -0.00159 -0.00177 1.84008 A64 1.99155 0.00043 0.00068 0.00322 0.00390 1.99545 A65 1.74946 -0.00014 -0.00051 -0.00128 -0.00179 1.74767 A66 2.03351 0.00008 -0.00050 -0.00046 -0.00096 2.03256 A67 1.74372 0.00037 0.00072 0.00271 0.00343 1.74715 A68 2.06367 -0.00043 -0.00022 -0.00280 -0.00302 2.06065 A69 2.05568 -0.00018 -0.00018 -0.00121 -0.00140 2.05428 A70 1.78142 -0.00021 -0.00007 -0.00110 -0.00117 1.78025 A71 1.76015 0.00035 0.00035 0.00212 0.00247 1.76262 A72 2.03979 0.00038 0.00020 0.00193 0.00212 2.04191 A73 2.02596 -0.00019 0.00017 -0.00060 -0.00043 2.02552 A74 1.75193 -0.00015 -0.00051 -0.00115 -0.00165 1.75027 D1 -0.00959 0.00045 -0.00279 0.01576 0.01297 0.00338 D2 -3.13446 -0.00048 0.00474 -0.01833 -0.01359 3.13513 D3 0.00838 -0.00037 0.00298 -0.01337 -0.01040 -0.00201 D4 3.13323 0.00056 -0.00456 0.02077 0.01620 -3.13375 D5 0.01670 -0.00031 0.00037 -0.00587 -0.00550 0.01119 D6 3.13498 -0.00003 0.00043 0.00045 0.00084 3.13582 D7 -0.02165 0.00034 -0.00011 0.00622 0.00612 -0.01554 D8 -3.05293 0.00020 -0.00447 -0.00944 -0.01401 -3.06693 D9 -3.14134 0.00008 -0.00017 0.00030 0.00016 -3.14118 D10 0.11057 -0.00006 -0.00452 -0.01536 -0.01996 0.09061 D11 -3.07316 -0.00016 0.00478 0.00968 0.01441 -3.05875 D12 1.13321 -0.00002 0.00463 0.00805 0.01273 1.14594 D13 -0.91617 -0.00001 0.00487 0.01023 0.01509 -0.90107 D14 -1.00869 -0.00010 0.00476 0.01081 0.01552 -0.99317 D15 -3.08551 0.00003 0.00462 0.00918 0.01384 -3.07167 D16 1.14830 0.00004 0.00485 0.01135 0.01620 1.16451 D17 1.11187 -0.00003 0.00466 0.01145 0.01607 1.12794 D18 -0.96495 0.00010 0.00452 0.00983 0.01439 -0.95055 D19 -3.01432 0.00012 0.00476 0.01200 0.01676 -2.99757 D20 -2.82910 0.00006 0.00034 -0.00116 -0.00083 -2.82993 D21 1.37255 -0.00003 0.00043 -0.00230 -0.00187 1.37068 D22 -0.70755 -0.00005 0.00046 -0.00205 -0.00158 -0.70914 D23 -3.13423 -0.00010 0.00049 -0.00442 -0.00393 -3.13816 D24 0.01025 -0.00014 0.00073 -0.00453 -0.00380 0.00646 D25 -0.00558 0.00005 -0.00067 -0.00013 -0.00079 -0.00637 D26 3.13890 0.00001 -0.00043 -0.00024 -0.00066 3.13825 D27 -0.01187 0.00022 -0.00040 0.00670 0.00629 -0.00559 D28 3.12413 0.00016 -0.00048 0.00370 0.00322 3.12734 D29 3.13997 0.00010 0.00052 0.00330 0.00380 -3.13942 D30 -0.00722 0.00004 0.00044 0.00029 0.00073 -0.00649 D31 -3.13455 0.00001 0.00062 -0.00082 -0.00020 -3.13475 D32 -0.00543 0.00016 -0.00049 0.00331 0.00283 -0.00260 D33 3.13707 -0.00009 -0.00055 -0.00377 -0.00432 3.13276 D34 0.01695 0.00003 0.00139 0.00459 0.00598 0.02293 D35 -0.00740 -0.00005 -0.00079 -0.00366 -0.00445 -0.01185 D36 -3.12752 0.00007 0.00115 0.00470 0.00584 -3.12168 D37 -0.00085 -0.00015 0.00065 -0.00530 -0.00464 -0.00549 D38 -3.13966 -0.00019 0.00089 -0.00541 -0.00451 3.13902 D39 0.00304 0.00002 -0.00126 0.00143 0.00018 0.00322 D40 -3.13161 0.00008 -0.00116 0.00515 0.00398 -3.12763 D41 0.01622 -0.00021 -0.00020 -0.00360 -0.00380 0.01243 D42 3.04527 -0.00010 0.00445 0.01314 0.01749 3.06276 D43 -3.13119 -0.00027 -0.00028 -0.00671 -0.00698 -3.13817 D44 -0.10215 -0.00016 0.00436 0.01002 0.01431 -0.08784 D45 -1.57739 -0.00028 0.00627 -0.00113 0.00512 -1.57228 D46 2.70156 0.00002 0.00641 -0.00018 0.00623 2.70779 D47 0.50118 -0.00003 0.00532 0.00004 0.00535 0.50653 D48 0.54380 -0.00021 0.00717 0.00231 0.00947 0.55327 D49 -1.46043 0.00009 0.00731 0.00326 0.01058 -1.44985 D50 2.62238 0.00003 0.00622 0.00349 0.00970 2.63208 D51 2.56695 -0.00018 0.00611 0.00012 0.00620 2.57315 D52 0.56272 0.00011 0.00625 0.00107 0.00731 0.57003 D53 -1.63766 0.00006 0.00516 0.00129 0.00643 -1.63123 D54 1.97127 0.00017 -0.01159 -0.01428 -0.02587 1.94540 D55 -0.18833 0.00015 -0.01189 -0.01607 -0.02797 -0.21630 D56 -2.24886 -0.00000 -0.01133 -0.01632 -0.02764 -2.27651 D57 -0.65963 0.00014 -0.00034 0.01076 0.01047 -0.64917 D58 -2.81282 -0.00018 0.00202 0.01219 0.01424 -2.79858 D59 1.30171 -0.00018 0.00142 0.01324 0.01466 1.31637 D60 1.38784 0.00011 -0.00024 0.01046 0.01024 1.39808 D61 -0.76534 -0.00021 0.00212 0.01190 0.01401 -0.75133 D62 -2.93400 -0.00021 0.00152 0.01294 0.01444 -2.91956 D63 -2.75293 0.00005 0.00066 0.01012 0.01081 -2.74212 D64 1.37707 -0.00027 0.00302 0.01155 0.01459 1.39166 D65 -0.79159 -0.00027 0.00242 0.01260 0.01501 -0.77658 D66 -1.28219 0.00013 0.00790 0.02913 0.03697 -1.24521 D67 3.06969 0.00005 0.00897 0.02840 0.03742 3.10711 D68 0.92847 0.00009 0.00851 0.02863 0.03714 0.96561 D69 2.64614 -0.00024 -0.00528 -0.01408 -0.01940 2.62674 D70 0.57822 -0.00015 -0.00623 -0.02030 -0.02657 0.55165 D71 -1.50296 -0.00007 -0.00675 -0.02136 -0.02810 -1.53106 D72 -1.50714 -0.00063 -0.00564 -0.01429 -0.01996 -1.52710 D73 2.70813 -0.00055 -0.00660 -0.02051 -0.02714 2.68099 D74 0.62694 -0.00047 -0.00711 -0.02157 -0.02866 0.59828 D75 0.68334 -0.00016 -0.00642 -0.01617 -0.02260 0.66074 D76 -1.38458 -0.00007 -0.00738 -0.02238 -0.02977 -1.41436 D77 2.81742 0.00001 -0.00789 -0.02345 -0.03130 2.78612 D78 -3.07140 -0.00046 0.00249 -0.01374 -0.01131 -3.08271 D79 1.20539 -0.00055 0.00312 -0.01560 -0.01242 1.19297 D80 -0.94446 -0.00069 0.00338 -0.01432 -0.01095 -0.95541 D81 -2.52463 0.00006 0.00633 0.03741 0.04382 -2.48081 D82 0.75147 -0.00010 0.00090 0.01782 0.01879 0.77026 D83 -0.46995 0.00012 0.00762 0.04365 0.05119 -0.41876 D84 2.80615 -0.00004 0.00219 0.02406 0.02617 2.83231 D85 1.61812 0.00010 0.00817 0.04468 0.05285 1.67097 D86 -1.38897 -0.00005 0.00274 0.02509 0.02783 -1.36114 D87 -0.24932 0.00010 0.01149 0.02310 0.03463 -0.21469 D88 -2.38101 -0.00021 0.01223 0.02170 0.03392 -2.34709 D89 1.82657 -0.00021 0.01160 0.02235 0.03393 1.86051 D90 -0.84672 -0.00016 -0.00202 -0.00625 -0.00827 -0.85499 D91 -3.10154 -0.00028 -0.00170 -0.00670 -0.00841 -3.10995 D92 0.95786 0.00010 -0.00146 -0.00419 -0.00564 0.95221 D93 -1.97929 -0.00061 -0.01085 -0.03013 -0.04098 -2.02027 D94 0.25056 -0.00028 -0.01046 -0.02749 -0.03796 0.21260 D95 2.49507 -0.00050 -0.01050 -0.02925 -0.03975 2.45532 D96 0.37406 -0.00038 -0.00939 -0.02710 -0.03649 0.33757 D97 -1.88482 -0.00058 -0.00946 -0.02787 -0.03733 -1.92215 D98 2.59700 -0.00046 -0.00900 -0.02695 -0.03595 2.56104 D99 2.97975 -0.00004 -0.00445 -0.00595 -0.01041 2.96935 D100 0.71100 0.00011 -0.00429 -0.00478 -0.00907 0.70193 D101 -1.49559 0.00023 -0.00423 -0.00430 -0.00853 -1.50411 D102 2.82988 0.00067 0.00078 0.01585 0.01664 2.84652 D103 -1.56969 0.00035 0.00065 0.01455 0.01520 -1.55449 D104 0.65486 0.00048 0.00045 0.01438 0.01482 0.66968 D105 -1.61526 0.00041 0.00225 0.01517 0.01742 -1.59784 D106 0.62706 0.00033 0.00240 0.01489 0.01728 0.64434 D107 2.84288 0.00058 0.00236 0.01610 0.01847 2.86135 Item Value Threshold Converged? Maximum Force 0.001564 0.002500 YES RMS Force 0.000309 0.001667 YES Maximum Displacement 0.227952 0.010000 NO RMS Displacement 0.043820 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362520 0.000000 3 C 6.865696 4.416348 0.000000 4 C 2.668884 2.121275 5.857616 0.000000 5 C 2.306404 3.517587 7.084534 1.410862 0.000000 6 C 2.224772 2.205370 5.106428 1.397490 2.383759 7 C 6.441331 4.076036 1.523254 5.578704 6.863941 8 C 5.910178 4.695763 2.571979 5.721870 6.847368 9 C 4.375213 3.768326 3.209389 4.372412 5.400354 10 C 4.429578 2.549699 3.356512 3.643380 4.891887 11 N 3.536586 4.281928 8.053779 2.417573 1.350410 12 N 1.337473 4.437042 7.514157 2.377911 1.348173 13 N 1.338932 3.526911 5.693097 2.444375 2.815889 14 N 4.031054 1.311181 5.506717 1.382974 2.557261 15 N 3.567264 1.385967 4.051443 2.206303 3.524346 16 O 6.489376 5.427450 3.765834 6.462487 7.575940 17 O 3.991990 4.635252 4.550518 4.754114 5.534523 18 O 11.916466 9.183316 5.491019 10.659728 11.766189 19 O 10.130697 8.084352 4.607259 9.157651 10.085161 20 O 9.322835 5.571793 3.860658 7.356244 8.584058 21 O 11.175418 8.318657 5.670816 9.622751 10.602932 22 O 7.664694 4.861195 3.108143 6.071560 7.095829 23 O 5.694265 2.790538 2.436940 4.470290 5.828157 24 O 7.757208 4.559112 1.443321 6.296383 7.590067 25 O 9.628822 6.701150 3.267569 8.233368 9.391776 26 P 10.683667 7.997707 4.696036 9.351221 10.395321 27 P 8.386849 5.174489 2.630097 6.752654 7.935549 28 H 1.087979 5.397289 7.535825 3.756573 3.270053 29 H 5.422095 1.080344 4.120390 3.177123 4.551517 30 H 7.565231 5.481330 1.097341 6.806813 7.973244 31 H 6.126790 3.990511 1.093801 5.158362 6.292369 32 H 7.415300 4.806839 2.140570 6.475999 7.802358 33 H 6.365150 5.511700 2.677905 6.394473 7.430650 34 H 4.162952 3.713666 2.980064 4.125198 5.071963 35 H 4.668486 3.092894 4.246369 4.071153 5.250898 36 H 3.840704 5.269536 8.930877 3.322121 2.042719 37 H 4.354627 4.095712 8.011169 2.631376 2.053222 38 H 7.439219 6.156288 3.902657 7.333810 8.483823 39 H 3.021140 4.370503 5.048897 4.081854 4.701376 40 H 11.764608 9.196783 5.209233 10.669648 11.795015 41 H 10.366976 8.482059 5.337201 9.406524 10.236901 42 H 9.102743 5.243113 4.355827 6.962931 8.141036 6 7 8 9 10 6 C 0.000000 7 C 4.631868 0.000000 8 C 4.515133 1.545065 0.000000 9 C 3.083267 2.385289 1.536228 0.000000 10 C 2.554900 2.342590 2.376729 1.548173 0.000000 11 N 3.645526 7.944464 8.070207 6.667108 6.056618 12 N 2.682491 7.219226 6.910202 5.386554 5.195574 13 N 1.346090 5.148920 4.615892 3.081605 3.122438 14 N 2.296037 5.311458 5.821724 4.713807 3.666645 15 N 1.380742 3.468303 3.670651 2.518932 1.467910 16 O 5.196176 2.447003 1.414512 2.388705 2.923338 17 O 3.358887 3.647274 2.446370 1.392854 2.479535 18 O 10.260527 6.773175 7.731818 8.617016 8.809008 19 O 8.771414 6.094168 6.789456 7.351265 7.778288 20 O 7.294649 4.796226 6.256502 6.661343 6.090471 21 O 9.546899 7.098082 8.200111 8.672617 8.649173 22 O 5.985395 4.428182 5.489554 5.531904 5.371845 23 O 3.656432 1.439473 2.381961 2.380742 1.415313 24 O 5.797168 2.394952 3.801397 4.398888 4.113065 25 O 7.859970 4.608539 5.744228 6.447265 6.460358 26 P 9.066031 6.125231 7.126375 7.767870 7.904630 27 P 6.511892 3.892702 5.179424 5.578260 5.324601 28 H 3.212963 7.080395 6.343803 4.846190 5.147734 29 H 3.229421 3.815710 4.751159 4.148352 2.818511 30 H 5.978488 2.162939 2.803333 3.731565 4.203036 31 H 4.483485 2.178543 2.883650 3.015574 3.260630 32 H 5.560298 1.096478 2.186490 3.305025 3.121337 33 H 5.192455 2.213075 1.099725 2.191059 3.345409 34 H 2.971962 2.708796 2.145530 1.102332 2.155493 35 H 2.982994 2.989056 2.841567 2.176044 1.096822 36 H 4.426414 8.834967 8.866268 7.419486 6.918097 37 H 4.004999 7.965177 8.280282 6.969509 6.197809 38 H 6.101820 2.697678 1.948350 3.237063 3.738333 39 H 2.709716 4.272254 3.266461 1.905341 2.680913 40 H 10.147617 6.409604 7.249868 8.248782 8.552631 41 H 9.118130 6.847413 7.507347 7.931695 8.365599 42 H 7.080807 5.224655 6.672753 6.873681 6.171403 11 12 13 14 15 11 N 0.000000 12 N 2.322356 0.000000 13 N 4.165476 2.411209 0.000000 14 N 3.067278 3.718867 3.591113 0.000000 15 N 4.623403 4.041060 2.459988 2.261828 0.000000 16 O 8.832186 7.568044 5.186247 6.586925 4.367417 17 O 6.874018 5.206239 2.812344 5.399573 3.259591 18 O 12.417316 12.348353 10.919808 10.028087 9.277836 19 O 10.741247 10.535840 9.287933 8.758806 8.047272 20 O 9.060152 9.491496 8.348098 6.355705 6.172163 21 O 11.014757 11.339438 10.361503 8.887982 8.702786 22 O 7.627911 7.830776 6.852169 5.424471 5.205966 23 O 6.853328 6.330216 4.425577 4.080613 2.334395 24 O 8.397174 8.232308 6.619928 5.634486 4.613883 25 O 10.066795 10.028579 8.611598 7.571526 6.840042 26 P 10.978071 11.015453 9.771549 8.725489 8.171250 27 P 8.556285 8.678107 7.404465 5.997159 5.482926 28 H 4.378564 2.057266 2.060103 5.118074 4.487639 29 H 5.197322 5.514187 4.510205 2.130865 2.144622 30 H 8.974264 8.296532 6.404964 6.546786 5.011739 31 H 7.236323 6.705663 5.058900 4.914530 3.620676 32 H 8.856867 8.196271 6.100841 6.094098 4.323010 33 H 8.654675 7.400655 5.152942 6.566701 4.489654 34 H 6.289203 5.075529 3.006007 4.505795 2.596878 35 H 6.420056 5.481288 3.394044 4.144087 2.097966 36 H 1.008811 2.510340 4.718427 4.072870 5.516951 37 H 1.008512 3.240886 4.776602 2.791751 4.732054 38 H 9.721272 8.509709 6.134822 7.365802 5.194324 39 H 6.050800 4.265307 1.907924 4.921775 2.998668 40 H 12.538559 12.296402 10.721471 10.116759 9.155385 41 H 10.809184 10.688426 9.625834 9.033221 8.498111 42 H 8.494046 9.139217 8.216545 5.873374 6.030130 16 17 18 19 20 16 O 0.000000 17 O 2.700673 0.000000 18 O 8.689656 9.869222 0.000000 19 O 8.004094 8.522311 2.563067 0.000000 20 O 7.201997 8.052460 4.493253 4.688392 0.000000 21 O 9.364626 9.991976 2.583315 2.624490 3.642669 22 O 6.770120 6.850165 4.829109 3.539266 2.633852 23 O 3.039963 3.600888 7.681004 6.950551 4.851348 24 O 4.795848 5.777797 4.871960 4.478105 2.489767 25 O 6.806129 7.778739 2.484338 2.493296 2.499017 26 P 8.249720 9.055803 1.604485 1.616947 3.582630 27 P 6.302766 6.959679 4.071066 3.548340 1.601773 28 H 6.833777 4.187638 12.576860 10.714230 10.231347 29 H 5.444188 5.183173 8.609493 7.781485 4.756078 30 H 3.933001 4.940538 4.956760 4.096472 4.347174 31 H 4.237727 4.338050 5.871601 4.534669 4.123816 32 H 2.550557 4.423913 6.665033 6.400861 4.814719 33 H 2.085921 2.897876 7.345017 6.273323 6.520792 34 H 3.316372 2.073927 8.179779 6.657772 6.364913 35 H 2.844133 2.599217 9.662556 8.773815 6.870123 36 H 9.617378 7.504182 13.249875 11.476037 9.999005 37 H 9.069753 7.342666 12.151710 10.596525 8.589075 38 H 0.969598 3.615094 8.355503 7.899214 7.222046 39 H 3.633739 0.985870 10.383165 8.888622 8.348248 40 H 8.138536 9.444972 0.972723 2.697514 4.865804 41 H 8.775582 9.074242 3.176843 0.973405 5.204097 42 H 7.644307 8.247584 5.283349 5.255058 0.973186 21 22 23 24 25 21 O 0.000000 22 O 3.572041 0.000000 23 O 7.609588 4.566103 0.000000 24 O 4.867371 2.624128 2.875885 0.000000 25 O 2.663010 2.641120 5.326857 2.486378 0.000000 26 P 1.468763 3.369044 6.859652 4.073104 1.635304 27 P 3.415919 1.474837 4.216641 1.601943 1.636953 28 H 11.938346 8.485810 6.467934 8.541972 10.361880 29 H 7.789401 4.519151 2.516084 3.957364 6.133630 30 H 5.548112 3.571359 3.383634 2.073978 3.082775 31 H 5.664996 2.659374 2.679948 2.080883 3.608893 32 H 7.265619 4.991264 2.050745 2.554590 4.665053 33 H 7.980746 5.529060 3.312319 4.046684 5.578181 34 H 8.046220 4.850405 2.783399 4.216987 6.020281 35 H 9.611584 6.397496 2.068296 4.928856 7.345465 36 H 11.803637 8.461839 7.783332 9.328859 10.936971 37 H 10.633641 7.336395 6.815334 8.180593 9.800615 38 H 9.282839 7.000101 3.559807 4.834056 6.661043 39 H 10.282069 6.985863 3.977987 6.218098 8.218797 40 H 3.424212 5.099862 7.454153 4.771287 2.632029 41 H 2.640839 3.822949 7.612620 5.215723 3.270823 42 H 4.017170 2.680959 5.031251 3.072783 3.307779 26 27 28 29 30 26 P 0.000000 27 P 2.925788 0.000000 28 H 11.381533 9.210246 0.000000 29 H 7.495802 4.589669 6.440336 0.000000 30 H 4.366834 3.018386 8.133579 5.216992 0.000000 31 H 4.833068 2.747814 6.809248 3.900526 1.786062 32 H 6.243266 4.152196 8.047704 4.364652 2.521303 33 H 6.808118 5.270703 6.694833 5.595819 2.498091 34 H 7.201564 5.137664 4.666378 4.169770 3.483771 35 H 8.845097 6.240540 5.311255 3.330142 5.032362 36 H 11.787647 9.454753 4.490684 6.201307 9.814434 37 H 10.699905 8.241013 5.274032 4.869257 8.979274 38 H 8.091402 6.364466 7.776833 6.046443 3.869222 39 H 9.448332 7.270986 3.211997 5.093749 5.541303 40 H 2.184059 4.267233 12.371712 8.655369 4.524015 41 H 2.150683 4.125936 10.940974 8.236724 4.906869 42 H 4.222336 2.144523 10.060441 4.431128 4.986710 31 32 33 34 35 31 H 0.000000 32 H 3.062827 0.000000 33 H 2.934318 2.782410 0.000000 34 H 2.440231 3.768850 2.403696 0.000000 35 H 4.295894 3.496219 3.893219 3.043929 0.000000 36 H 8.075237 9.772027 9.404121 7.015519 7.254094 37 H 7.230972 8.824129 8.905280 6.593578 6.590855 38 H 4.563429 2.455445 2.305987 4.050915 3.685083 39 H 4.654137 5.136761 3.714984 2.253904 2.831812 40 H 5.684832 6.249690 6.789316 7.871996 9.367464 41 H 5.108030 7.235757 6.985151 7.147478 9.398112 42 H 4.434104 5.355883 7.016015 6.535528 6.952508 36 37 38 39 40 36 H 0.000000 37 H 1.750595 0.000000 38 H 10.525497 9.918719 0.000000 39 H 6.622869 6.596380 4.568641 0.000000 40 H 13.372628 12.336789 7.736879 10.025238 0.000000 41 H 11.493177 10.657104 8.730212 9.360350 3.468383 42 H 9.426036 7.947340 7.767832 8.436925 5.727567 41 42 41 H 0.000000 42 H 5.641270 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.362543 -0.382862 1.589790 2 6 0 -2.380249 -0.935169 -1.545886 3 6 0 1.103400 1.293959 0.003084 4 6 0 -3.965977 -1.623404 -0.316411 5 6 0 -4.985239 -2.308620 0.377934 6 6 0 -3.749080 -0.295299 0.060516 7 6 0 0.085094 2.194365 -0.684393 8 6 0 -0.740667 3.063748 0.290039 9 6 0 -1.936980 2.144600 0.579865 10 6 0 -2.147072 1.494715 -0.809505 11 7 0 -5.294519 -3.596587 0.115075 12 7 0 -5.677558 -1.657287 1.333983 13 7 0 -4.424191 0.377137 1.011311 14 7 0 -3.098746 -2.008941 -1.322338 15 7 0 -2.709367 0.140735 -0.736555 16 8 0 -1.228476 4.230577 -0.343517 17 8 0 -3.043746 2.826406 1.080117 18 8 0 6.483611 0.316842 0.502954 19 8 0 4.747484 -0.428242 2.235012 20 8 0 3.156759 -1.203581 -2.106584 21 8 0 5.615836 -2.114999 0.421517 22 8 0 2.078562 -1.646448 0.255309 23 8 0 -0.872422 1.409480 -1.418696 24 8 0 1.868932 0.633468 -1.026910 25 8 0 4.102747 0.004745 -0.134240 26 15 0 5.281697 -0.719978 0.737006 27 15 0 2.711432 -0.678769 -0.660233 28 1 0 -5.952842 0.101790 2.364617 29 1 0 -1.583259 -0.848942 -2.270119 30 1 0 1.785997 1.894418 0.617630 31 1 0 0.617835 0.543431 0.633429 32 1 0 0.612215 2.824170 -1.410858 33 1 0 -0.188651 3.305195 1.210026 34 1 0 -1.593666 1.355785 1.269098 35 1 0 -2.813244 2.124331 -1.411848 36 1 0 -6.026715 -4.045611 0.644194 37 1 0 -4.780286 -4.111340 -0.583274 38 1 0 -0.479092 4.825865 -0.499003 39 1 0 -3.711392 2.127340 1.273759 40 1 0 6.259669 1.232882 0.741511 41 1 0 4.900807 -1.208412 2.796567 42 1 0 2.687939 -2.027275 -2.327553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2762188 0.0770859 0.0674454 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3045.4770460624 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94582347 A.U. after 11 cycles Convg = 0.8401D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002884832 RMS 0.000345390 Step number 16 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 2.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00160 0.00260 0.00419 0.00674 0.01290 Eigenvalues --- 0.01701 0.01819 0.02099 0.02176 0.02213 Eigenvalues --- 0.02232 0.02319 0.02349 0.02383 0.02410 Eigenvalues --- 0.02508 0.02900 0.02911 0.02996 0.03440 Eigenvalues --- 0.03830 0.04194 0.04654 0.05034 0.05302 Eigenvalues --- 0.05316 0.05346 0.05433 0.05497 0.05504 Eigenvalues --- 0.05522 0.05545 0.05677 0.05969 0.06046 Eigenvalues --- 0.06392 0.07372 0.07689 0.09411 0.10406 Eigenvalues --- 0.11599 0.13741 0.13803 0.13934 0.14065 Eigenvalues --- 0.14316 0.14527 0.15233 0.15994 0.16000 Eigenvalues --- 0.16000 0.16003 0.16014 0.16024 0.16037 Eigenvalues --- 0.16241 0.16592 0.16991 0.17502 0.17952 Eigenvalues --- 0.18884 0.20455 0.21287 0.21445 0.21676 Eigenvalues --- 0.21918 0.22078 0.23636 0.23689 0.24239 Eigenvalues --- 0.24981 0.25005 0.25020 0.25798 0.25893 Eigenvalues --- 0.27225 0.27561 0.28476 0.29745 0.33972 Eigenvalues --- 0.34037 0.34181 0.34223 0.34297 0.34406 Eigenvalues --- 0.38719 0.38744 0.39377 0.39967 0.41226 Eigenvalues --- 0.42226 0.43222 0.44049 0.44641 0.47206 Eigenvalues --- 0.49279 0.50291 0.50941 0.51163 0.51773 Eigenvalues --- 0.52289 0.53139 0.54628 0.55491 0.56935 Eigenvalues --- 0.61139 0.62341 0.63152 0.65281 0.76801 Eigenvalues --- 0.77054 0.77348 0.81750 0.92044 0.93641 Eigenvalues --- 0.96255 0.99285 0.99519 0.99772 1.02215 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.32335 -0.32335 Cosine: 0.965 > 0.500 Length: 1.037 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.05641631 RMS(Int)= 0.00052471 Iteration 2 RMS(Cart)= 0.00098364 RMS(Int)= 0.00005138 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00005138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52746 0.00004 0.00006 0.00032 0.00038 2.52784 R2 2.53021 0.00015 -0.00003 0.00005 0.00002 2.53024 R3 2.05598 -0.00025 -0.00001 -0.00037 -0.00038 2.05561 R4 2.47777 0.00028 0.00024 0.00105 0.00129 2.47907 R5 2.61910 -0.00032 -0.00034 -0.00125 -0.00159 2.61751 R6 2.04155 -0.00026 -0.00008 -0.00059 -0.00067 2.04088 R7 2.87853 0.00004 -0.00001 0.00009 0.00008 2.87862 R8 2.72748 0.00037 -0.00008 0.00081 0.00073 2.72821 R9 2.07367 -0.00005 0.00004 -0.00018 -0.00014 2.07353 R10 2.06699 0.00002 -0.00007 0.00020 0.00013 2.06712 R11 2.66614 0.00013 -0.00000 0.00008 0.00008 2.66622 R12 2.64087 0.00014 0.00003 0.00005 0.00007 2.64094 R13 2.61344 -0.00074 -0.00002 -0.00076 -0.00079 2.61265 R14 2.55191 -0.00029 -0.00000 -0.00035 -0.00035 2.55156 R15 2.54768 0.00010 -0.00003 0.00020 0.00017 2.54785 R16 2.54374 0.00010 -0.00017 -0.00020 -0.00036 2.54338 R17 2.60922 -0.00049 -0.00019 -0.00180 -0.00199 2.60724 R18 2.91975 -0.00014 0.00084 -0.00026 0.00054 2.92029 R19 2.72021 0.00027 -0.00056 -0.00073 -0.00134 2.71887 R20 2.07204 -0.00005 0.00006 -0.00001 0.00005 2.07209 R21 2.90305 -0.00059 0.00010 -0.00235 -0.00223 2.90082 R22 2.67304 0.00051 -0.00093 -0.00074 -0.00167 2.67137 R23 2.07818 -0.00014 0.00013 0.00023 0.00037 2.07854 R24 2.92562 0.00015 0.00006 0.00009 0.00019 2.92581 R25 2.63211 -0.00080 0.00059 -0.00012 0.00048 2.63259 R26 2.08311 0.00064 -0.00026 0.00079 0.00052 2.08363 R27 2.77395 0.00001 0.00080 0.00126 0.00206 2.77601 R28 2.67455 0.00007 -0.00055 -0.00131 -0.00185 2.67270 R29 2.07269 -0.00016 -0.00027 -0.00032 -0.00059 2.07210 R30 1.90638 -0.00041 0.00006 -0.00024 -0.00017 1.90620 R31 1.90581 -0.00041 0.00005 -0.00023 -0.00018 1.90563 R32 1.83227 -0.00005 0.00007 0.00004 0.00011 1.83239 R33 1.86303 0.00026 -0.00027 -0.00004 -0.00031 1.86271 R34 3.03204 -0.00023 0.00040 0.00108 0.00148 3.03352 R35 1.83818 -0.00095 0.00019 -0.00021 -0.00002 1.83816 R36 3.05559 -0.00021 0.00074 0.00205 0.00278 3.05837 R37 1.83947 -0.00110 0.00016 -0.00043 -0.00026 1.83921 R38 3.02691 -0.00023 0.00086 0.00222 0.00308 3.02999 R39 1.83905 -0.00106 0.00016 -0.00041 -0.00024 1.83881 R40 2.77556 -0.00025 0.00010 0.00009 0.00019 2.77575 R41 2.78704 -0.00023 0.00010 0.00018 0.00029 2.78733 R42 3.02723 -0.00040 0.00072 0.00156 0.00228 3.02951 R43 3.09028 -0.00058 0.00013 0.00067 0.00080 3.09107 R44 3.09339 -0.00100 -0.00042 -0.00102 -0.00144 3.09195 A1 2.24374 -0.00013 0.00035 0.00018 0.00049 2.24422 A2 2.01848 0.00006 -0.00011 0.00015 -0.00002 2.01847 A3 2.02092 0.00008 -0.00021 -0.00016 -0.00043 2.02049 A4 1.98891 0.00001 -0.00017 -0.00081 -0.00097 1.98794 A5 2.19433 0.00003 -0.00011 0.00017 0.00005 2.19438 A6 2.09981 -0.00004 0.00032 0.00068 0.00098 2.10080 A7 1.87864 -0.00002 -0.00023 -0.00077 -0.00100 1.87763 A8 1.92319 0.00002 0.00026 -0.00060 -0.00034 1.92285 A9 1.94864 -0.00003 0.00009 0.00091 0.00100 1.94964 A10 1.89666 0.00002 0.00029 0.00049 0.00079 1.89745 A11 1.90997 0.00000 -0.00036 0.00006 -0.00030 1.90967 A12 1.90590 0.00002 -0.00005 -0.00010 -0.00015 1.90575 A13 2.02745 0.00005 -0.00010 -0.00054 -0.00064 2.02681 A14 2.31257 -0.00003 0.00008 0.00054 0.00063 2.31320 A15 1.94313 -0.00002 0.00002 -0.00001 0.00001 1.94314 A16 2.13279 -0.00011 0.00007 -0.00006 0.00001 2.13281 A17 2.07756 0.00007 -0.00014 -0.00032 -0.00047 2.07709 A18 2.07283 0.00005 0.00007 0.00038 0.00046 2.07328 A19 2.19866 -0.00023 0.00046 0.00133 0.00179 2.20045 A20 1.83515 0.00011 -0.00014 -0.00021 -0.00034 1.83481 A21 2.24934 0.00012 -0.00033 -0.00111 -0.00144 2.24790 A22 1.98805 -0.00001 0.00013 0.00056 0.00078 1.98883 A23 1.93115 -0.00001 0.00125 0.00202 0.00336 1.93450 A24 1.89354 -0.00010 -0.00060 0.00019 -0.00046 1.89307 A25 1.84733 -0.00002 -0.00034 -0.00400 -0.00456 1.84277 A26 1.93006 0.00013 0.00045 0.00239 0.00287 1.93292 A27 1.87025 0.00001 -0.00093 -0.00130 -0.00217 1.86808 A28 1.77064 0.00013 0.00001 -0.00562 -0.00580 1.76484 A29 1.94549 0.00008 0.00005 0.00045 0.00051 1.94600 A30 1.96369 -0.00015 -0.00015 0.00226 0.00219 1.96588 A31 1.88546 -0.00016 -0.00034 -0.00190 -0.00219 1.88327 A32 1.94381 0.00006 0.00012 0.00203 0.00222 1.94603 A33 1.94625 0.00005 0.00027 0.00200 0.00223 1.94848 A34 1.75944 0.00014 0.00119 -0.00142 -0.00038 1.75906 A35 1.97541 -0.00063 -0.00013 -0.00289 -0.00296 1.97245 A36 1.87924 -0.00005 0.00027 -0.00000 0.00029 1.87953 A37 2.00421 0.00057 -0.00159 0.00113 -0.00038 2.00382 A38 1.87863 -0.00029 0.00069 0.00002 0.00071 1.87934 A39 1.95325 0.00023 -0.00019 0.00277 0.00255 1.95579 A40 1.97641 0.00075 -0.00139 -0.00368 -0.00502 1.97138 A41 1.86434 -0.00011 0.00173 0.00032 0.00188 1.86622 A42 1.91165 -0.00015 -0.00106 0.00077 -0.00028 1.91137 A43 1.88686 -0.00060 0.00161 -0.00120 0.00049 1.88735 A44 1.90088 0.00003 -0.00083 0.00180 0.00093 1.90180 A45 1.92324 0.00008 0.00006 0.00206 0.00216 1.92540 A46 2.08134 0.00006 -0.00005 0.00008 -0.00001 2.08133 A47 2.09996 -0.00005 0.00001 -0.00016 -0.00019 2.09977 A48 2.10144 -0.00002 -0.00004 -0.00025 -0.00033 2.10111 A49 2.06579 -0.00001 -0.00002 0.00037 0.00036 2.06616 A50 1.95315 0.00026 -0.00053 -0.00100 -0.00152 1.95163 A51 1.81248 -0.00004 -0.00000 -0.00005 -0.00006 1.81242 A52 1.84498 -0.00007 0.00033 0.00114 0.00143 1.84642 A53 2.20937 -0.00034 0.00194 0.00498 0.00685 2.21622 A54 2.22487 0.00040 -0.00161 -0.00532 -0.00702 2.21784 A55 1.88782 0.00016 0.00035 0.00083 0.00118 1.88900 A56 1.83544 0.00072 0.00048 0.00340 0.00388 1.83932 A57 1.98265 -0.00022 -0.00001 -0.00081 -0.00081 1.98184 A58 1.91539 0.00012 -0.00036 -0.00010 -0.00046 1.91493 A59 1.92667 -0.00009 -0.00055 -0.00177 -0.00232 1.92434 A60 1.92481 -0.00009 0.00033 -0.00141 -0.00155 1.92326 A61 2.08342 -0.00045 -0.00019 -0.00220 -0.00239 2.08102 A62 2.21292 -0.00288 0.00243 -0.00434 -0.00191 2.21101 A63 1.84008 -0.00039 -0.00057 -0.00274 -0.00331 1.83677 A64 1.99545 0.00024 0.00126 0.00386 0.00512 2.00057 A65 1.74767 0.00007 -0.00058 -0.00100 -0.00158 1.74609 A66 2.03256 0.00009 -0.00031 -0.00078 -0.00108 2.03147 A67 1.74715 0.00039 0.00111 0.00442 0.00553 1.75268 A68 2.06065 -0.00041 -0.00098 -0.00385 -0.00482 2.05583 A69 2.05428 -0.00018 -0.00045 -0.00177 -0.00222 2.05206 A70 1.78025 -0.00021 -0.00038 -0.00144 -0.00182 1.77843 A71 1.76262 0.00048 0.00080 0.00407 0.00487 1.76749 A72 2.04191 0.00023 0.00069 0.00200 0.00268 2.04459 A73 2.02552 -0.00031 -0.00014 -0.00178 -0.00192 2.02361 A74 1.75027 0.00006 -0.00054 -0.00068 -0.00122 1.74906 D1 0.00338 -0.00022 0.00419 -0.00739 -0.00320 0.00018 D2 3.13513 0.00040 -0.00439 0.01439 0.00999 -3.13806 D3 -0.00201 0.00024 -0.00336 0.00805 0.00468 0.00267 D4 -3.13375 -0.00038 0.00524 -0.01376 -0.00853 3.14091 D5 0.01119 -0.00011 -0.00178 -0.00090 -0.00269 0.00850 D6 3.13582 0.00001 0.00027 0.00198 0.00221 3.13803 D7 -0.01554 0.00017 0.00198 0.00370 0.00569 -0.00985 D8 -3.06693 0.00020 -0.00453 -0.00495 -0.00959 -3.07652 D9 -3.14118 0.00005 0.00005 0.00100 0.00109 -3.14009 D10 0.09061 0.00008 -0.00645 -0.00765 -0.01418 0.07643 D11 -3.05875 -0.00010 0.00466 -0.00732 -0.00274 -3.06148 D12 1.14594 -0.00007 0.00412 -0.00400 0.00019 1.14613 D13 -0.90107 -0.00001 0.00488 -0.00369 0.00118 -0.89989 D14 -0.99317 -0.00008 0.00502 -0.00752 -0.00257 -0.99574 D15 -3.07167 -0.00005 0.00448 -0.00420 0.00036 -3.07131 D16 1.16451 0.00001 0.00524 -0.00389 0.00134 1.16585 D17 1.12794 -0.00007 0.00520 -0.00744 -0.00232 1.12563 D18 -0.95055 -0.00003 0.00465 -0.00412 0.00061 -0.94994 D19 -2.99757 0.00002 0.00542 -0.00381 0.00160 -2.99597 D20 -2.82993 0.00003 -0.00027 0.00119 0.00092 -2.82901 D21 1.37068 0.00001 -0.00060 0.00206 0.00146 1.37214 D22 -0.70914 -0.00002 -0.00051 0.00186 0.00135 -0.70779 D23 -3.13816 0.00001 -0.00127 0.00053 -0.00074 -3.13890 D24 0.00646 -0.00001 -0.00123 -0.00047 -0.00169 0.00476 D25 -0.00637 0.00001 -0.00026 -0.00046 -0.00070 -0.00707 D26 3.13825 -0.00001 -0.00021 -0.00146 -0.00166 3.13659 D27 -0.00559 0.00005 0.00203 0.00172 0.00374 -0.00185 D28 3.12734 0.00008 0.00104 0.00375 0.00479 3.13213 D29 -3.13942 0.00005 0.00123 0.00250 0.00370 -3.13572 D30 -0.00649 0.00008 0.00024 0.00452 0.00475 -0.00174 D31 -3.13475 0.00002 -0.00006 -0.00135 -0.00142 -3.13617 D32 -0.00260 0.00002 0.00091 -0.00231 -0.00138 -0.00398 D33 3.13276 -0.00011 -0.00140 -0.00731 -0.00870 3.12406 D34 0.02293 -0.00000 0.00193 0.00470 0.00663 0.02956 D35 -0.01185 -0.00009 -0.00144 -0.00631 -0.00775 -0.01960 D36 -3.12168 0.00002 0.00189 0.00570 0.00758 -3.11410 D37 -0.00549 0.00008 -0.00150 0.00291 0.00142 -0.00408 D38 3.13902 0.00006 -0.00146 0.00194 0.00050 3.13951 D39 0.00322 -0.00015 0.00006 -0.00496 -0.00489 -0.00167 D40 -3.12763 -0.00018 0.00129 -0.00749 -0.00621 -3.13383 D41 0.01243 -0.00014 -0.00123 -0.00472 -0.00595 0.00647 D42 3.06276 -0.00022 0.00566 0.00474 0.01030 3.07305 D43 -3.13817 -0.00011 -0.00226 -0.00259 -0.00484 3.14017 D44 -0.08784 -0.00020 0.00463 0.00687 0.01141 -0.07643 D45 -1.57228 -0.00005 0.00165 0.02884 0.03048 -1.54180 D46 2.70779 0.00004 0.00202 0.03380 0.03583 2.74362 D47 0.50653 0.00003 0.00173 0.02897 0.03069 0.53722 D48 0.55327 -0.00007 0.00306 0.02892 0.03197 0.58524 D49 -1.44985 0.00001 0.00342 0.03388 0.03732 -1.41252 D50 2.63208 0.00000 0.00314 0.02905 0.03218 2.66426 D51 2.57315 -0.00001 0.00200 0.02635 0.02831 2.60146 D52 0.57003 0.00008 0.00236 0.03131 0.03367 0.60370 D53 -1.63123 0.00007 0.00208 0.02649 0.02852 -1.60270 D54 1.94540 0.00011 -0.00837 -0.03408 -0.04244 1.90296 D55 -0.21630 0.00014 -0.00904 -0.03340 -0.04244 -0.25874 D56 -2.27651 -0.00001 -0.00894 -0.03351 -0.04243 -2.31894 D57 -0.64917 0.00000 0.00338 -0.01441 -0.01097 -0.66013 D58 -2.79858 -0.00045 0.00460 -0.01340 -0.00877 -2.80735 D59 1.31637 -0.00028 0.00474 -0.01500 -0.01025 1.30613 D60 1.39808 0.00009 0.00331 -0.01731 -0.01397 1.38411 D61 -0.75133 -0.00036 0.00453 -0.01630 -0.01177 -0.76310 D62 -2.91956 -0.00019 0.00467 -0.01789 -0.01325 -2.93281 D63 -2.74212 0.00007 0.00350 -0.01479 -0.01124 -2.75336 D64 1.39166 -0.00038 0.00472 -0.01378 -0.00905 1.38261 D65 -0.77658 -0.00021 0.00485 -0.01538 -0.01052 -0.78710 D66 -1.24521 0.00008 0.01196 0.02398 0.03584 -1.20937 D67 3.10711 -0.00002 0.01210 0.03144 0.04364 -3.13243 D68 0.96561 -0.00001 0.01201 0.02891 0.04092 1.00654 D69 2.62674 -0.00038 -0.00627 -0.00761 -0.01390 2.61284 D70 0.55165 0.00000 -0.00859 -0.00419 -0.01282 0.53883 D71 -1.53106 0.00005 -0.00909 -0.00725 -0.01633 -1.54740 D72 -1.52710 -0.00076 -0.00645 -0.01148 -0.01795 -1.54505 D73 2.68099 -0.00038 -0.00877 -0.00806 -0.01687 2.66413 D74 0.59828 -0.00033 -0.00927 -0.01113 -0.02038 0.57790 D75 0.66074 -0.00028 -0.00731 -0.00701 -0.01431 0.64643 D76 -1.41436 0.00010 -0.00963 -0.00359 -0.01322 -1.42758 D77 2.78612 0.00015 -0.01012 -0.00665 -0.01674 2.76938 D78 -3.08271 -0.00028 -0.00366 -0.02076 -0.02446 -3.10718 D79 1.19297 -0.00041 -0.00401 -0.01765 -0.02161 1.17136 D80 -0.95541 -0.00065 -0.00354 -0.02081 -0.02435 -0.97977 D81 -2.48081 0.00012 0.01417 0.02926 0.04349 -2.43733 D82 0.77026 0.00019 0.00608 0.01826 0.02440 0.79466 D83 -0.41876 0.00003 0.01655 0.02665 0.04314 -0.37562 D84 2.83231 0.00011 0.00846 0.01565 0.02405 2.85637 D85 1.67097 -0.00021 0.01709 0.02946 0.04655 1.71752 D86 -1.36114 -0.00013 0.00900 0.01846 0.02747 -1.33368 D87 -0.21469 -0.00001 0.01120 0.02411 0.03534 -0.17935 D88 -2.34709 -0.00050 0.01097 0.02900 0.03997 -2.30712 D89 1.86051 -0.00022 0.01097 0.02635 0.03730 1.89781 D90 -0.85499 -0.00020 -0.00267 -0.00889 -0.01157 -0.86656 D91 -3.10995 -0.00018 -0.00272 -0.00845 -0.01117 -3.12112 D92 0.95221 0.00014 -0.00182 -0.00518 -0.00700 0.94521 D93 -2.02027 -0.00041 -0.01325 -0.04474 -0.05799 -2.07826 D94 0.21260 -0.00036 -0.01227 -0.04246 -0.05474 0.15787 D95 2.45532 -0.00052 -0.01285 -0.04443 -0.05728 2.39805 D96 0.33757 -0.00040 -0.01180 -0.04016 -0.05196 0.28561 D97 -1.92215 -0.00040 -0.01207 -0.04033 -0.05241 -1.97456 D98 2.56104 -0.00053 -0.01163 -0.04033 -0.05195 2.50909 D99 2.96935 -0.00007 -0.00336 -0.01056 -0.01393 2.95542 D100 0.70193 0.00019 -0.00293 -0.00841 -0.01134 0.69059 D101 -1.50411 0.00039 -0.00276 -0.00682 -0.00957 -1.51369 D102 2.84652 0.00045 0.00538 0.01306 0.01844 2.86496 D103 -1.55449 0.00016 0.00491 0.01103 0.01595 -1.53854 D104 0.66968 0.00033 0.00479 0.01116 0.01595 0.68563 D105 -1.59784 0.00025 0.00563 0.01521 0.02084 -1.57700 D106 0.64434 0.00019 0.00559 0.01497 0.02056 0.66490 D107 2.86135 0.00034 0.00597 0.01592 0.02189 2.88324 Item Value Threshold Converged? Maximum Force 0.002885 0.002500 NO RMS Force 0.000345 0.001667 YES Maximum Displacement 0.294556 0.010000 NO RMS Displacement 0.056730 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361427 0.000000 3 C 6.824186 4.334920 0.000000 4 C 2.668943 2.121419 5.784954 0.000000 5 C 2.306903 3.517928 7.014627 1.410902 0.000000 6 C 2.223479 2.205060 5.052929 1.397526 2.383347 7 C 6.430213 4.044940 1.523299 5.554411 6.841429 8 C 5.907760 4.678477 2.572913 5.709317 6.835894 9 C 4.373761 3.755807 3.183643 4.362535 5.391024 10 C 4.419797 2.554310 3.334172 3.642184 4.888636 11 N 3.537037 4.282733 7.974650 2.417457 1.350227 12 N 1.337675 4.436518 7.457500 2.377696 1.348263 13 N 1.338945 3.525989 5.656393 2.445352 2.817086 14 N 4.030508 1.311866 5.419683 1.382553 2.557268 15 N 3.564811 1.385128 3.999108 2.205211 3.523031 16 O 6.477596 5.413930 3.773057 6.450353 7.563845 17 O 3.991414 4.637793 4.526885 4.756017 5.534641 18 O 11.849603 9.067979 5.488912 10.543047 11.644076 19 O 10.074697 7.966985 4.644004 9.033432 9.951399 20 O 9.249040 5.451937 3.859636 7.241191 8.467923 21 O 11.121247 8.191214 5.684729 9.500518 10.477655 22 O 7.582497 4.728567 3.106147 5.937444 6.960486 23 O 5.693181 2.790161 2.439225 4.471911 5.830260 24 O 7.713702 4.472003 1.443706 6.220332 7.516450 25 O 9.566780 6.587421 3.271075 8.122902 9.279124 26 P 10.624454 7.876990 4.710198 9.231477 10.270896 27 P 8.319225 5.055255 2.629648 6.639676 7.822783 28 H 1.087779 5.395925 7.501485 3.756454 3.270269 29 H 5.420570 1.079989 4.035229 3.176876 4.551563 30 H 7.521034 5.399368 1.097266 6.729258 7.896159 31 H 6.069880 3.887159 1.093872 5.062465 6.200887 32 H 7.413835 4.789948 2.140287 6.464494 7.791751 33 H 6.370472 5.491620 2.689493 6.381869 7.420022 34 H 4.170394 3.683632 2.939395 4.104260 5.055001 35 H 4.634961 3.114990 4.241656 4.069478 5.241173 36 H 3.841259 5.270099 8.851995 3.321897 2.042474 37 H 4.354770 4.096844 7.922156 2.631090 2.052870 38 H 7.430384 6.121232 3.912152 7.309901 8.463974 39 H 3.021417 4.371800 5.024228 4.084017 4.702559 40 H 11.688262 9.079216 5.197758 10.548258 11.667318 41 H 10.271656 8.315609 5.348919 9.230368 10.049202 42 H 9.043051 5.150315 4.371091 6.864818 8.037409 6 7 8 9 10 6 C 0.000000 7 C 4.615599 0.000000 8 C 4.508889 1.545353 0.000000 9 C 3.079226 2.378931 1.535046 0.000000 10 C 2.550515 2.339941 2.375529 1.548274 0.000000 11 N 3.645073 7.918192 8.055611 6.655277 6.054888 12 N 2.681233 7.202025 6.902727 5.380333 5.188476 13 N 1.345898 5.139386 4.614785 3.082446 3.112099 14 N 2.295729 5.280061 5.803787 4.700062 3.669636 15 N 1.379691 3.451516 3.664226 2.515747 1.469002 16 O 5.184679 2.446954 1.413628 2.385134 2.909990 17 O 3.362690 3.642818 2.443186 1.393106 2.479527 18 O 10.182815 6.767676 7.731072 8.587296 8.783815 19 O 8.701961 6.133302 6.841406 7.359476 7.780094 20 O 7.211976 4.793302 6.254189 6.631274 6.058219 21 O 9.473337 7.104612 8.219325 8.662220 8.628987 22 O 5.891435 4.428937 5.487876 5.496555 5.337317 23 O 3.656626 1.438765 2.377541 2.381715 1.414333 24 O 5.742855 2.394418 3.801937 4.377544 4.093843 25 O 7.785805 4.609944 5.749861 6.422489 6.437436 26 P 8.991947 6.135966 7.146229 7.754427 7.887919 27 P 6.432404 3.892376 5.179542 5.548587 5.295563 28 H 3.211619 7.071988 6.343388 4.846208 5.136422 29 H 3.228831 3.781219 4.731655 4.135269 2.826244 30 H 5.923426 2.162675 2.805192 3.704758 4.183426 31 H 4.410118 2.179347 2.884527 2.981075 3.225798 32 H 5.555982 1.096505 2.188843 3.307783 3.131923 33 H 5.189973 2.215033 1.099918 2.191751 3.347456 34 H 2.965823 2.696282 2.144922 1.102609 2.156319 35 H 2.968322 3.004134 2.849060 2.175694 1.096507 36 H 4.425732 8.808711 8.851386 7.407219 6.915218 37 H 4.004580 7.934414 8.261967 6.954855 6.198201 38 H 6.082821 2.681902 1.948403 3.234744 3.711646 39 H 2.712822 4.267139 3.266076 1.908141 2.673810 40 H 10.062934 6.397536 7.240539 8.209287 8.521341 41 H 9.005882 6.862320 7.541103 7.915049 8.333599 42 H 7.018426 5.249440 6.693533 6.866856 6.168297 11 12 13 14 15 11 N 0.000000 12 N 2.322588 0.000000 13 N 4.166490 2.411684 0.000000 14 N 3.067624 3.718473 3.591103 0.000000 15 N 4.622252 4.038848 2.458017 2.260969 0.000000 16 O 8.819743 7.555864 5.174177 6.574013 4.355907 17 O 6.873284 5.204987 2.814193 5.401174 3.265205 18 O 12.267961 12.250268 10.866227 9.887668 9.209250 19 O 10.569398 10.435283 9.252258 8.604465 7.991636 20 O 8.924729 9.394905 8.284790 6.216297 6.096733 21 O 10.854375 11.247725 10.320381 8.730214 8.635206 22 O 7.470804 7.719966 6.782706 5.264578 5.123859 23 O 6.856375 6.330750 4.423245 4.082354 2.334915 24 O 8.312477 8.172955 6.582125 5.540509 4.561183 25 O 9.931335 9.938763 8.561099 7.436570 6.773240 26 P 10.822169 10.920390 9.726822 8.575942 8.105909 27 P 8.424760 8.586322 7.346961 5.859563 5.410180 28 H 4.378797 2.057270 2.059678 5.117345 4.485045 29 H 5.197991 5.513345 4.508727 2.131208 2.144164 30 H 8.885078 8.234065 6.367537 6.454707 4.960715 31 H 7.135326 6.630598 5.007271 4.803223 3.549790 32 H 8.842560 8.189852 6.101076 6.076247 4.318963 33 H 8.638644 7.397417 5.159968 6.545059 4.485928 34 H 6.265832 5.069850 3.017913 4.473461 2.587751 35 H 6.416478 5.458122 3.359320 4.159883 2.099353 36 H 1.008719 2.510716 4.719361 4.073029 5.515518 37 H 1.008418 3.240844 4.777364 2.792266 4.731154 38 H 9.698557 8.496221 6.124095 7.333833 5.168554 39 H 6.051434 4.265351 1.909896 4.923201 3.001467 40 H 12.385672 12.190223 10.658823 9.975010 9.081125 41 H 10.576098 10.540549 9.553719 8.822661 8.401312 42 H 8.367633 9.054719 8.170926 5.752362 5.981142 16 17 18 19 20 16 O 0.000000 17 O 2.698507 0.000000 18 O 8.710503 9.841092 0.000000 19 O 8.075010 8.530738 2.561628 0.000000 20 O 7.203542 8.022334 4.507007 4.678810 0.000000 21 O 9.390015 9.982327 2.588317 2.624967 3.614891 22 O 6.768738 6.809125 4.828496 3.519847 2.633628 23 O 3.012974 3.597797 7.678314 6.983755 4.845899 24 O 4.801745 5.758472 4.867123 4.497318 2.490140 25 O 6.826123 7.755221 2.483620 2.500517 2.504683 26 P 8.283934 9.043303 1.605269 1.618419 3.575544 27 P 6.308264 6.929182 4.071953 3.544686 1.603404 28 H 6.822764 4.185556 12.521549 10.674981 10.166363 29 H 5.430673 5.185597 8.488534 7.659867 4.626266 30 H 3.952566 4.916117 4.955691 4.144454 4.351817 31 H 4.237324 4.302424 5.873135 4.568814 4.117541 32 H 2.563668 4.432012 6.654980 6.437707 4.814265 33 H 2.086848 2.892174 7.349713 6.344358 6.529961 34 H 3.314989 2.076111 8.128099 6.642177 6.320404 35 H 2.840347 2.592950 9.660998 8.792946 6.855717 36 H 9.604736 7.502198 13.096422 11.298623 9.863656 37 H 9.056897 7.341674 11.980471 10.396166 8.436153 38 H 0.969657 3.621797 8.388890 7.994360 7.216642 39 H 3.625393 0.985705 10.352122 8.889959 8.309595 40 H 8.157121 9.407492 0.972714 2.698813 4.880050 41 H 8.827606 9.058968 3.198177 0.973266 5.155344 42 H 7.668768 8.238793 5.272900 5.210835 0.973058 21 22 23 24 25 21 O 0.000000 22 O 3.590245 0.000000 23 O 7.615132 4.575263 0.000000 24 O 4.863232 2.627449 2.878203 0.000000 25 O 2.659616 2.639012 5.329666 2.485444 0.000000 26 P 1.468861 3.370469 6.869703 4.075302 1.635726 27 P 3.412825 1.474989 4.219811 1.603149 1.636191 28 H 11.900166 8.414193 6.465577 8.505501 10.310809 29 H 7.650135 4.386626 2.515024 3.860677 6.012552 30 H 5.568404 3.565940 3.384805 2.074824 3.089224 31 H 5.689656 2.655358 2.683861 2.081056 3.613412 32 H 7.260756 4.991783 2.048563 2.552789 4.663643 33 H 8.019719 5.543236 3.316251 4.054816 5.593330 34 H 8.023895 4.801297 2.791973 4.181246 5.975368 35 H 9.603723 6.371372 2.068723 4.929747 7.343477 36 H 11.641623 8.304812 7.785949 9.244687 10.799922 37 H 10.442130 7.159002 6.818686 8.084426 9.645254 38 H 9.314941 7.003902 3.509596 4.832810 6.687751 39 H 10.269064 6.939836 3.973857 6.195179 8.191048 40 H 3.427818 5.084998 7.444739 4.761484 2.627185 41 H 2.635984 3.762237 7.614808 5.205060 3.259884 42 H 3.952548 2.670747 5.061633 3.094500 3.298339 26 27 28 29 30 26 P 0.000000 27 P 2.924081 0.000000 28 H 11.336543 9.152255 0.000000 29 H 7.367052 4.462566 6.438483 0.000000 30 H 4.386647 3.018796 8.097376 5.132209 0.000000 31 H 4.851467 2.745503 6.761589 3.798738 1.785966 32 H 6.247867 4.151560 8.048332 4.343465 2.521172 33 H 6.842354 5.282853 6.703642 5.571393 2.506248 34 H 7.169155 5.091846 4.679186 4.137094 3.436696 35 H 8.846432 6.227986 5.272568 3.364384 5.033038 36 H 11.628816 9.323318 4.491070 6.201752 9.724347 37 H 10.517723 8.091737 5.273924 4.870396 8.878702 38 H 8.137767 6.370067 7.773879 6.005464 3.902444 39 H 9.431536 7.235222 3.210990 5.094486 5.516793 40 H 2.184234 4.261002 12.305880 8.534511 4.512612 41 H 2.151600 4.087541 10.866787 8.066760 4.938087 42 H 4.185347 2.144324 10.008176 4.334850 4.999761 31 32 33 34 35 31 H 0.000000 32 H 3.063103 0.000000 33 H 2.955101 2.775718 0.000000 34 H 2.391694 3.759444 2.408413 0.000000 35 H 4.270999 3.534467 3.899531 3.042089 0.000000 36 H 7.975209 9.757644 9.387843 6.992847 7.247244 37 H 7.118964 8.805834 8.882759 6.562276 6.596502 38 H 4.571272 2.438729 2.322033 4.053230 3.667130 39 H 4.617325 5.142243 3.719445 2.268204 2.805059 40 H 5.673517 6.237139 6.781084 7.807109 9.363030 41 H 5.114453 7.250587 7.047028 7.108620 9.380746 42 H 4.438707 5.386390 7.043937 6.511262 6.966270 36 37 38 39 40 36 H 0.000000 37 H 1.750268 0.000000 38 H 10.504816 9.891529 0.000000 39 H 6.622723 6.596726 4.568665 0.000000 40 H 13.214996 12.164595 7.772706 9.984482 0.000000 41 H 11.254041 10.390568 8.811218 9.334829 3.494085 42 H 9.298124 7.802364 7.783143 8.417998 5.721117 41 42 41 H 0.000000 42 H 5.547017 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.341201 -0.447033 1.552512 2 6 0 -2.296467 -0.922126 -1.533899 3 6 0 1.068660 1.324715 0.021464 4 6 0 -3.877876 -1.654850 -0.324484 5 6 0 -4.886028 -2.367601 0.358346 6 6 0 -3.709627 -0.318270 0.047439 7 6 0 0.063404 2.244579 -0.659527 8 6 0 -0.775080 3.093922 0.322143 9 6 0 -1.951432 2.148161 0.601605 10 6 0 -2.157202 1.520066 -0.798506 11 7 0 -5.150883 -3.665911 0.098816 12 7 0 -5.612094 -1.732480 1.300291 13 7 0 -4.417058 0.338489 0.985336 14 7 0 -2.982952 -2.018142 -1.313719 15 7 0 -2.676583 0.147200 -0.739775 16 8 0 -1.288459 4.252903 -0.303598 17 8 0 -3.066847 2.804069 1.117725 18 8 0 6.440370 0.327046 0.548284 19 8 0 4.709955 -0.518866 2.237080 20 8 0 3.119395 -1.148049 -2.117861 21 8 0 5.588404 -2.108288 0.341686 22 8 0 2.033106 -1.620223 0.234377 23 8 0 -0.889362 1.484750 -1.424342 24 8 0 1.844591 0.684105 -1.013832 25 8 0 4.066892 0.024245 -0.117508 26 15 0 5.247171 -0.732103 0.725389 27 15 0 2.675266 -0.641379 -0.662890 28 1 0 -5.951054 0.020403 2.322477 29 1 0 -1.492967 -0.813864 -2.247372 30 1 0 1.745149 1.908726 0.658085 31 1 0 0.572487 0.562000 0.628616 32 1 0 0.603126 2.886766 -1.365657 33 1 0 -0.227457 3.339431 1.243909 34 1 0 -1.589811 1.353615 1.275156 35 1 0 -2.851339 2.139142 -1.379236 36 1 0 -5.871672 -4.136589 0.624590 37 1 0 -4.606268 -4.169734 -0.584165 38 1 0 -0.547832 4.850386 -0.489934 39 1 0 -3.732876 2.096550 1.283363 40 1 0 6.203245 1.229307 0.823727 41 1 0 4.821746 -1.341867 2.744444 42 1 0 2.678708 -1.989061 -2.330783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2727724 0.0786260 0.0683318 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3052.5463161422 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94597423 A.U. after 12 cycles Convg = 0.6342D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003352804 RMS 0.000424757 Step number 17 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 2.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00158 0.00260 0.00375 0.00642 0.01283 Eigenvalues --- 0.01678 0.01766 0.02098 0.02132 0.02217 Eigenvalues --- 0.02231 0.02319 0.02347 0.02387 0.02424 Eigenvalues --- 0.02474 0.02894 0.02915 0.02992 0.03351 Eigenvalues --- 0.03814 0.04182 0.04566 0.05086 0.05302 Eigenvalues --- 0.05320 0.05363 0.05425 0.05496 0.05505 Eigenvalues --- 0.05551 0.05617 0.05680 0.05951 0.06051 Eigenvalues --- 0.06487 0.07397 0.07685 0.09276 0.10426 Eigenvalues --- 0.11599 0.13690 0.13797 0.13859 0.14074 Eigenvalues --- 0.14323 0.14542 0.15258 0.15994 0.16000 Eigenvalues --- 0.16000 0.16003 0.16017 0.16018 0.16035 Eigenvalues --- 0.16163 0.16583 0.16925 0.17510 0.17922 Eigenvalues --- 0.18919 0.20457 0.21183 0.21418 0.21694 Eigenvalues --- 0.21936 0.22073 0.23581 0.23656 0.24189 Eigenvalues --- 0.24951 0.25010 0.25022 0.25577 0.25866 Eigenvalues --- 0.27182 0.27488 0.28218 0.30335 0.33958 Eigenvalues --- 0.34039 0.34180 0.34231 0.34292 0.34338 Eigenvalues --- 0.38689 0.39111 0.39381 0.40002 0.41247 Eigenvalues --- 0.42471 0.43239 0.44059 0.44622 0.47329 Eigenvalues --- 0.49355 0.50374 0.50944 0.51162 0.51748 Eigenvalues --- 0.52312 0.53137 0.55025 0.55516 0.56740 Eigenvalues --- 0.61139 0.62426 0.63715 0.65242 0.76790 Eigenvalues --- 0.77153 0.80128 0.82405 0.92788 0.93687 Eigenvalues --- 0.98104 0.99283 0.99514 0.99781 1.02082 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.926 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.40257 -0.40257 Cosine: 0.926 > 0.500 Length: 1.079 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04162704 RMS(Int)= 0.00069088 Iteration 2 RMS(Cart)= 0.00098082 RMS(Int)= 0.00002887 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002887 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52784 -0.00015 0.00015 0.00010 0.00025 2.52809 R2 2.53024 0.00024 0.00001 0.00008 0.00010 2.53034 R3 2.05561 -0.00010 -0.00015 -0.00005 -0.00020 2.05540 R4 2.47907 0.00004 0.00052 0.00062 0.00114 2.48021 R5 2.61751 -0.00000 -0.00064 -0.00052 -0.00116 2.61636 R6 2.04088 -0.00008 -0.00027 -0.00019 -0.00046 2.04043 R7 2.87862 0.00028 0.00003 0.00059 0.00062 2.87924 R8 2.72821 0.00028 0.00029 0.00053 0.00082 2.72903 R9 2.07353 0.00001 -0.00006 0.00005 -0.00001 2.07352 R10 2.06712 -0.00016 0.00005 -0.00046 -0.00040 2.06672 R11 2.66622 0.00025 0.00003 0.00044 0.00047 2.66668 R12 2.64094 0.00014 0.00003 0.00015 0.00017 2.64111 R13 2.61265 -0.00056 -0.00032 -0.00074 -0.00107 2.61158 R14 2.55156 -0.00012 -0.00014 -0.00002 -0.00016 2.55140 R15 2.54785 0.00005 0.00007 -0.00009 -0.00003 2.54782 R16 2.54338 0.00037 -0.00015 0.00012 -0.00003 2.54335 R17 2.60724 0.00021 -0.00080 -0.00086 -0.00166 2.60558 R18 2.92029 -0.00046 0.00022 -0.00013 0.00008 2.92037 R19 2.71887 0.00057 -0.00054 0.00025 -0.00031 2.71856 R20 2.07209 -0.00006 0.00002 0.00004 0.00006 2.07215 R21 2.90082 0.00013 -0.00090 0.00069 -0.00019 2.90062 R22 2.67137 0.00074 -0.00067 0.00040 -0.00027 2.67110 R23 2.07854 -0.00020 0.00015 -0.00014 0.00001 2.07856 R24 2.92581 0.00089 0.00008 0.00091 0.00100 2.92682 R25 2.63259 -0.00105 0.00019 -0.00123 -0.00104 2.63155 R26 2.08363 0.00046 0.00021 0.00092 0.00113 2.08476 R27 2.77601 0.00013 0.00083 0.00052 0.00135 2.77736 R28 2.67270 0.00068 -0.00075 0.00024 -0.00051 2.67220 R29 2.07210 -0.00016 -0.00024 -0.00056 -0.00080 2.07130 R30 1.90620 -0.00031 -0.00007 -0.00010 -0.00017 1.90604 R31 1.90563 -0.00031 -0.00007 -0.00011 -0.00018 1.90545 R32 1.83239 0.00001 0.00005 0.00013 0.00017 1.83256 R33 1.86271 0.00033 -0.00013 -0.00014 -0.00027 1.86245 R34 3.03352 -0.00122 0.00060 -0.00025 0.00035 3.03387 R35 1.83816 -0.00093 -0.00001 -0.00052 -0.00053 1.83763 R36 3.05837 -0.00142 0.00112 0.00009 0.00121 3.05958 R37 1.83921 -0.00098 -0.00011 -0.00073 -0.00084 1.83837 R38 3.02999 -0.00134 0.00124 0.00050 0.00174 3.03173 R39 1.83881 -0.00092 -0.00010 -0.00064 -0.00074 1.83807 R40 2.77575 -0.00024 0.00007 0.00010 0.00018 2.77592 R41 2.78733 -0.00020 0.00012 0.00024 0.00036 2.78768 R42 3.02951 -0.00131 0.00092 0.00015 0.00107 3.03058 R43 3.09107 -0.00040 0.00032 0.00031 0.00063 3.09170 R44 3.09195 -0.00060 -0.00058 -0.00126 -0.00184 3.09012 A1 2.24422 -0.00027 0.00020 0.00008 0.00026 2.24449 A2 2.01847 0.00007 -0.00001 -0.00025 -0.00028 2.01818 A3 2.02049 0.00020 -0.00017 0.00021 0.00001 2.02050 A4 1.98794 0.00017 -0.00039 -0.00036 -0.00074 1.98720 A5 2.19438 0.00001 0.00002 0.00032 0.00033 2.19471 A6 2.10080 -0.00018 0.00040 0.00006 0.00045 2.10125 A7 1.87763 0.00009 -0.00040 0.00030 -0.00010 1.87753 A8 1.92285 0.00002 -0.00014 -0.00067 -0.00081 1.92204 A9 1.94964 0.00004 0.00040 0.00103 0.00143 1.95108 A10 1.89745 -0.00005 0.00032 0.00018 0.00050 1.89795 A11 1.90967 -0.00008 -0.00012 -0.00040 -0.00052 1.90915 A12 1.90575 -0.00002 -0.00006 -0.00045 -0.00051 1.90525 A13 2.02681 0.00010 -0.00026 -0.00053 -0.00079 2.02601 A14 2.31320 0.00003 0.00025 0.00096 0.00122 2.31442 A15 1.94314 -0.00013 0.00000 -0.00041 -0.00041 1.94273 A16 2.13281 -0.00010 0.00001 -0.00008 -0.00007 2.13274 A17 2.07709 0.00021 -0.00019 0.00016 -0.00003 2.07706 A18 2.07328 -0.00011 0.00018 -0.00008 0.00010 2.07338 A19 2.20045 -0.00059 0.00072 0.00058 0.00129 2.20174 A20 1.83481 0.00024 -0.00014 0.00037 0.00023 1.83504 A21 2.24790 0.00035 -0.00058 -0.00099 -0.00158 2.24632 A22 1.98883 0.00003 0.00031 -0.00068 -0.00032 1.98851 A23 1.93450 0.00011 0.00135 0.00284 0.00423 1.93874 A24 1.89307 -0.00027 -0.00019 -0.00268 -0.00289 1.89018 A25 1.84277 -0.00015 -0.00184 -0.00006 -0.00200 1.84077 A26 1.93292 0.00023 0.00115 0.00224 0.00341 1.93633 A27 1.86808 0.00007 -0.00087 -0.00157 -0.00241 1.86567 A28 1.76484 0.00056 -0.00234 0.00353 0.00110 1.76594 A29 1.94600 -0.00019 0.00020 -0.00210 -0.00189 1.94412 A30 1.96588 -0.00021 0.00088 -0.00001 0.00091 1.96679 A31 1.88327 -0.00015 -0.00088 -0.00025 -0.00111 1.88215 A32 1.94603 0.00000 0.00089 0.00071 0.00164 1.94767 A33 1.94848 0.00004 0.00090 -0.00144 -0.00056 1.94792 A34 1.75906 -0.00004 -0.00015 0.00211 0.00187 1.76093 A35 1.97245 -0.00028 -0.00119 -0.00140 -0.00256 1.96990 A36 1.87953 -0.00006 0.00012 0.00047 0.00061 1.88014 A37 2.00382 0.00059 -0.00015 0.00118 0.00108 2.00490 A38 1.87934 -0.00017 0.00029 -0.00149 -0.00120 1.87814 A39 1.95579 -0.00007 0.00103 -0.00068 0.00033 1.95612 A40 1.97138 0.00133 -0.00202 0.00166 -0.00033 1.97106 A41 1.86622 -0.00035 0.00076 0.00133 0.00199 1.86820 A42 1.91137 -0.00006 -0.00011 -0.00032 -0.00043 1.91095 A43 1.88735 -0.00041 0.00020 0.00184 0.00207 1.88942 A44 1.90180 -0.00040 0.00037 -0.00273 -0.00238 1.89943 A45 1.92540 -0.00013 0.00087 -0.00174 -0.00085 1.92455 A46 2.08133 0.00007 -0.00000 0.00018 0.00011 2.08144 A47 2.09977 -0.00006 -0.00008 -0.00042 -0.00057 2.09921 A48 2.10111 -0.00001 -0.00013 -0.00028 -0.00048 2.10063 A49 2.06616 -0.00001 0.00015 0.00007 0.00022 2.06637 A50 1.95163 0.00057 -0.00061 -0.00035 -0.00096 1.95067 A51 1.81242 0.00014 -0.00002 0.00027 0.00024 1.81266 A52 1.84642 -0.00042 0.00058 0.00012 0.00069 1.84711 A53 2.21622 -0.00085 0.00276 0.00344 0.00617 2.22239 A54 2.21784 0.00126 -0.00283 -0.00347 -0.00633 2.21151 A55 1.88900 0.00006 0.00047 0.00090 0.00137 1.89037 A56 1.83932 0.00011 0.00156 0.00158 0.00314 1.84246 A57 1.98184 -0.00018 -0.00033 -0.00037 -0.00069 1.98115 A58 1.91493 0.00010 -0.00019 0.00047 0.00028 1.91521 A59 1.92434 -0.00007 -0.00094 -0.00128 -0.00221 1.92213 A60 1.92326 0.00023 -0.00062 0.00190 0.00102 1.92428 A61 2.08102 -0.00031 -0.00096 -0.00158 -0.00254 2.07849 A62 2.21101 -0.00335 -0.00077 -0.00929 -0.01006 2.20095 A63 1.83677 -0.00035 -0.00133 -0.00306 -0.00439 1.83238 A64 2.00057 -0.00001 0.00206 0.00257 0.00463 2.00521 A65 1.74609 0.00025 -0.00063 -0.00034 -0.00097 1.74512 A66 2.03147 0.00013 -0.00044 0.00034 -0.00009 2.03139 A67 1.75268 0.00031 0.00223 0.00439 0.00663 1.75931 A68 2.05583 -0.00031 -0.00194 -0.00392 -0.00586 2.04997 A69 2.05206 -0.00010 -0.00090 -0.00110 -0.00199 2.05006 A70 1.77843 -0.00022 -0.00073 -0.00181 -0.00254 1.77589 A71 1.76749 0.00052 0.00196 0.00477 0.00673 1.77422 A72 2.04459 0.00009 0.00108 0.00169 0.00276 2.04736 A73 2.02361 -0.00039 -0.00077 -0.00270 -0.00347 2.02014 A74 1.74906 0.00020 -0.00049 -0.00034 -0.00083 1.74823 D1 0.00018 0.00004 -0.00129 0.00742 0.00613 0.00630 D2 -3.13806 -0.00007 0.00402 -0.00638 -0.00237 -3.14043 D3 0.00267 -0.00005 0.00188 -0.00569 -0.00381 -0.00114 D4 3.14091 0.00006 -0.00343 0.00813 0.00469 -3.13759 D5 0.00850 -0.00005 -0.00108 -0.00064 -0.00172 0.00678 D6 3.13803 -0.00002 0.00089 0.00107 0.00193 3.13995 D7 -0.00985 0.00001 0.00229 -0.00089 0.00140 -0.00845 D8 -3.07652 0.00017 -0.00386 -0.00205 -0.00598 -3.08251 D9 -3.14009 -0.00001 0.00044 -0.00250 -0.00203 3.14107 D10 0.07643 0.00015 -0.00571 -0.00366 -0.00942 0.06701 D11 -3.06148 -0.00011 -0.00110 0.00437 0.00323 -3.05825 D12 1.14613 -0.00001 0.00008 0.00287 0.00299 1.14912 D13 -0.89989 0.00000 0.00048 0.00476 0.00523 -0.89466 D14 -0.99574 -0.00010 -0.00104 0.00439 0.00332 -0.99242 D15 -3.07131 -0.00000 0.00014 0.00289 0.00308 -3.06823 D16 1.16585 0.00001 0.00054 0.00479 0.00532 1.17117 D17 1.12563 -0.00009 -0.00093 0.00406 0.00308 1.12871 D18 -0.94994 0.00001 0.00025 0.00256 0.00284 -0.94710 D19 -2.99597 0.00002 0.00064 0.00445 0.00509 -2.99088 D20 -2.82901 0.00003 0.00037 -0.00077 -0.00040 -2.82941 D21 1.37214 -0.00002 0.00059 -0.00025 0.00034 1.37248 D22 -0.70779 0.00008 0.00054 0.00042 0.00097 -0.70683 D23 -3.13890 -0.00006 -0.00030 -0.00404 -0.00434 3.13995 D24 0.00476 -0.00002 -0.00068 -0.00333 -0.00401 0.00075 D25 -0.00707 0.00000 -0.00028 -0.00171 -0.00198 -0.00905 D26 3.13659 0.00004 -0.00067 -0.00100 -0.00166 3.13494 D27 -0.00185 0.00001 0.00150 0.00515 0.00665 0.00480 D28 3.13213 -0.00002 0.00193 -0.00066 0.00126 3.13339 D29 -3.13572 -0.00004 0.00149 0.00330 0.00478 -3.13094 D30 -0.00174 -0.00007 0.00191 -0.00252 -0.00061 -0.00235 D31 -3.13617 0.00001 -0.00057 -0.00029 -0.00086 -3.13703 D32 -0.00398 0.00007 -0.00056 0.00196 0.00141 -0.00258 D33 3.12406 -0.00007 -0.00350 -0.00676 -0.01026 3.11380 D34 0.02956 0.00005 0.00267 0.00605 0.00872 0.03828 D35 -0.01960 -0.00011 -0.00312 -0.00747 -0.01059 -0.03018 D36 -3.11410 0.00002 0.00305 0.00534 0.00839 -3.10571 D37 -0.00408 -0.00000 0.00057 -0.00217 -0.00159 -0.00567 D38 3.13951 0.00003 0.00020 -0.00148 -0.00127 3.13824 D39 -0.00167 0.00002 -0.00197 -0.00098 -0.00294 -0.00461 D40 -3.13383 0.00006 -0.00250 0.00622 0.00371 -3.13012 D41 0.00647 0.00003 -0.00240 0.00199 -0.00041 0.00606 D42 3.07305 -0.00024 0.00415 0.00354 0.00762 3.08068 D43 3.14017 -0.00000 -0.00195 -0.00403 -0.00597 3.13420 D44 -0.07643 -0.00028 0.00459 -0.00248 0.00206 -0.07437 D45 -1.54180 -0.00024 0.01227 -0.00965 0.00261 -1.53919 D46 2.74362 -0.00028 0.01442 -0.01038 0.00405 2.74767 D47 0.53722 -0.00001 0.01235 -0.00675 0.00560 0.54282 D48 0.58524 -0.00019 0.01287 -0.00655 0.00631 0.59155 D49 -1.41252 -0.00023 0.01503 -0.00728 0.00775 -1.40477 D50 2.66426 0.00004 0.01296 -0.00365 0.00930 2.67356 D51 2.60146 -0.00008 0.01140 -0.00734 0.00403 2.60550 D52 0.60370 -0.00012 0.01355 -0.00807 0.00548 0.60918 D53 -1.60270 0.00016 0.01148 -0.00443 0.00703 -1.59568 D54 1.90296 0.00016 -0.01708 0.00018 -0.01691 1.88605 D55 -0.25874 0.00016 -0.01709 -0.00063 -0.01772 -0.27646 D56 -2.31894 -0.00005 -0.01708 -0.00242 -0.01950 -2.33844 D57 -0.66013 0.00015 -0.00442 0.01032 0.00594 -0.65419 D58 -2.80735 -0.00040 -0.00353 0.00828 0.00476 -2.80259 D59 1.30613 -0.00008 -0.00413 0.00974 0.00562 1.31175 D60 1.38411 0.00013 -0.00562 0.00952 0.00391 1.38802 D61 -0.76310 -0.00041 -0.00474 0.00747 0.00273 -0.76037 D62 -2.93281 -0.00009 -0.00533 0.00894 0.00359 -2.92922 D63 -2.75336 0.00008 -0.00453 0.00800 0.00350 -2.74986 D64 1.38261 -0.00047 -0.00364 0.00596 0.00233 1.38493 D65 -0.78710 -0.00014 -0.00424 0.00742 0.00319 -0.78391 D66 -1.20937 0.00024 0.01443 0.02260 0.03698 -1.17239 D67 -3.13243 -0.00024 0.01757 0.01959 0.03720 -3.09523 D68 1.00654 -0.00017 0.01648 0.01978 0.03626 1.04280 D69 2.61284 -0.00035 -0.00560 -0.00779 -0.01340 2.59944 D70 0.53883 -0.00039 -0.00516 -0.01188 -0.01706 0.52177 D71 -1.54740 0.00000 -0.00658 -0.01039 -0.01696 -1.56436 D72 -1.54505 -0.00041 -0.00723 -0.00748 -0.01471 -1.55976 D73 2.66413 -0.00046 -0.00679 -0.01157 -0.01837 2.64575 D74 0.57790 -0.00006 -0.00820 -0.01008 -0.01828 0.55963 D75 0.64643 -0.00021 -0.00576 -0.00871 -0.01446 0.63197 D76 -1.42758 -0.00025 -0.00532 -0.01280 -0.01812 -1.44570 D77 2.76938 0.00014 -0.00674 -0.01131 -0.01802 2.75136 D78 -3.10718 -0.00016 -0.00985 -0.03301 -0.04290 3.13311 D79 1.17136 -0.00031 -0.00870 -0.03557 -0.04424 1.12711 D80 -0.97977 -0.00050 -0.00980 -0.03394 -0.04374 -1.02351 D81 -2.43733 0.00004 0.01751 0.02530 0.04284 -2.39449 D82 0.79466 0.00033 0.00982 0.02365 0.03351 0.82817 D83 -0.37562 0.00014 0.01737 0.02914 0.04647 -0.32915 D84 2.85637 0.00042 0.00968 0.02750 0.03714 2.89351 D85 1.71752 -0.00049 0.01874 0.02655 0.04529 1.76281 D86 -1.33368 -0.00020 0.01106 0.02490 0.03596 -1.29771 D87 -0.17935 0.00010 0.01423 0.00779 0.02204 -0.15731 D88 -2.30712 -0.00106 0.01609 0.00401 0.02011 -2.28701 D89 1.89781 -0.00025 0.01502 0.00722 0.02223 1.92004 D90 -0.86656 -0.00019 -0.00466 -0.00736 -0.01202 -0.87858 D91 -3.12112 -0.00007 -0.00450 -0.00719 -0.01168 -3.13281 D92 0.94521 0.00014 -0.00282 -0.00355 -0.00637 0.93884 D93 -2.07826 -0.00027 -0.02335 -0.03799 -0.06134 -2.13961 D94 0.15787 -0.00048 -0.02203 -0.03689 -0.05892 0.09894 D95 2.39805 -0.00055 -0.02306 -0.03827 -0.06132 2.33673 D96 0.28561 -0.00042 -0.02092 -0.03553 -0.05644 0.22917 D97 -1.97456 -0.00028 -0.02110 -0.03546 -0.05656 -2.03112 D98 2.50909 -0.00057 -0.02091 -0.03589 -0.05680 2.45229 D99 2.95542 -0.00001 -0.00561 -0.00177 -0.00738 2.94803 D100 0.69059 0.00025 -0.00456 0.00003 -0.00454 0.68605 D101 -1.51369 0.00053 -0.00385 0.00271 -0.00114 -1.51483 D102 2.86496 0.00024 0.00743 0.01762 0.02505 2.89001 D103 -1.53854 0.00001 0.00642 0.01541 0.02183 -1.51671 D104 0.68563 0.00023 0.00642 0.01690 0.02331 0.70894 D105 -1.57700 0.00006 0.00839 0.01544 0.02383 -1.55317 D106 0.66490 0.00008 0.00828 0.01602 0.02429 0.68919 D107 2.88324 0.00012 0.00881 0.01629 0.02510 2.90834 Item Value Threshold Converged? Maximum Force 0.003353 0.002500 NO RMS Force 0.000425 0.001667 YES Maximum Displacement 0.230559 0.010000 NO RMS Displacement 0.041654 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360626 0.000000 3 C 6.839359 4.285265 0.000000 4 C 2.669340 2.121637 5.764233 0.000000 5 C 2.307156 3.518615 7.003225 1.411149 0.000000 6 C 2.222791 2.204446 5.049835 1.397618 2.383044 7 C 6.438273 4.024346 1.523627 5.547947 6.839025 8 C 5.917640 4.664701 2.572954 5.705776 6.835107 9 C 4.383500 3.746372 3.182997 4.361310 5.391745 10 C 4.411110 2.558328 3.328954 3.641219 4.885746 11 N 3.537218 4.284139 7.955301 2.417556 1.350143 12 N 1.337808 4.436384 7.462115 2.377875 1.348249 13 N 1.338996 3.524975 5.672519 2.446222 2.817788 14 N 4.030107 1.312469 5.375205 1.381989 2.557662 15 N 3.562975 1.384516 3.981005 2.204788 3.522388 16 O 6.477035 5.417144 3.772745 6.453575 7.565919 17 O 4.002475 4.642598 4.525965 4.765131 5.543530 18 O 11.861462 9.002725 5.481907 10.505454 11.616906 19 O 10.108073 7.883535 4.678124 8.982961 9.911262 20 O 9.257046 5.396367 3.857501 7.214260 8.451108 21 O 11.171366 8.116818 5.691912 9.475790 10.473182 22 O 7.608179 4.655669 3.105835 5.906016 6.944241 23 O 5.695260 2.791539 2.442916 4.476411 5.835485 24 O 7.729178 4.426923 1.444139 6.204173 7.509424 25 O 9.585804 6.525018 3.269097 8.093398 9.261560 26 P 10.655708 7.804264 4.718797 9.196673 10.250234 27 P 8.337886 4.993398 2.628557 6.613484 7.808863 28 H 1.087673 5.394973 7.528631 3.756736 3.270244 29 H 5.419411 1.079748 3.965369 3.176831 4.552138 30 H 7.536805 5.347781 1.097261 6.704799 7.880974 31 H 6.090016 3.822073 1.093659 5.034119 6.185100 32 H 7.420188 4.778514 2.138454 6.462123 7.791881 33 H 6.390470 5.468723 2.691756 6.375496 7.418986 34 H 4.191258 3.657749 2.942339 4.095190 5.051946 35 H 4.598149 3.133090 4.243739 4.062647 5.226028 36 H 3.841541 5.271193 8.835385 3.321919 2.042388 37 H 4.354491 4.098408 7.889005 2.630642 2.052390 38 H 7.431455 6.103857 3.903148 7.301269 8.457977 39 H 3.033656 4.369001 5.031837 4.089635 4.710878 40 H 11.680892 9.007716 5.182748 10.497337 11.623453 41 H 10.270479 8.176101 5.353872 9.127138 9.958138 42 H 9.076951 5.131331 4.388216 6.866898 8.045996 6 7 8 9 10 6 C 0.000000 7 C 4.616715 0.000000 8 C 4.512992 1.545395 0.000000 9 C 3.085313 2.379961 1.534945 0.000000 10 C 2.546353 2.340422 2.377695 1.548804 0.000000 11 N 3.644808 7.912792 8.051668 6.653431 6.053558 12 N 2.680487 7.205893 6.907764 5.385625 5.182184 13 N 1.345884 5.148121 4.626488 3.095535 3.102694 14 N 2.295020 5.263107 5.791575 4.691814 3.672110 15 N 1.378814 3.445552 3.662645 2.516510 1.469717 16 O 5.187774 2.445304 1.413484 2.383973 2.913813 17 O 3.374735 3.641165 2.440590 1.392555 2.480379 18 O 10.170015 6.762710 7.720375 8.575270 8.773713 19 O 8.698640 6.172108 6.889044 7.391756 7.795218 20 O 7.201959 4.791240 6.252011 6.629266 6.050247 21 O 9.480307 7.104550 8.230079 8.677642 8.625383 22 O 5.888312 4.430865 5.488970 5.498567 5.332082 23 O 3.659733 1.438602 2.375644 2.383688 1.414065 24 O 5.742027 2.394943 3.802233 4.379510 4.091907 25 O 7.779821 4.608456 5.746878 6.419641 6.431170 26 P 8.989394 6.143611 7.157769 7.763716 7.886639 27 P 6.428081 3.892471 5.178988 5.548935 5.290402 28 H 3.211018 7.085168 6.358559 4.859937 5.126368 29 H 3.227999 3.751111 4.711972 4.122067 2.832920 30 H 5.918756 2.162376 2.803000 3.700698 4.177602 31 H 4.405456 2.180494 2.887008 2.982076 3.217419 32 H 5.558511 1.096537 2.191368 3.311024 3.137207 33 H 5.196730 2.215719 1.099924 2.192840 3.349353 34 H 2.973185 2.701372 2.145731 1.103206 2.156314 35 H 2.947841 3.013430 2.860015 2.175533 1.096084 36 H 4.425322 8.804117 8.847699 7.405280 6.912793 37 H 4.004053 7.923199 8.252711 6.948764 6.198650 38 H 6.077807 2.663967 1.949259 3.234042 3.701482 39 H 2.718648 4.264566 3.265780 1.909740 2.656949 40 H 10.036383 6.388952 7.221678 8.184739 8.504100 41 H 8.958964 6.871248 7.567253 7.920264 8.310101 42 H 7.039210 5.278372 6.719758 6.894711 6.197000 11 12 13 14 15 11 N 0.000000 12 N 2.322575 0.000000 13 N 4.167105 2.412003 0.000000 14 N 3.068672 3.718411 3.590757 0.000000 15 N 4.621981 4.037395 2.456282 2.260403 0.000000 16 O 8.822147 7.556213 5.174256 6.577279 4.360260 17 O 6.881046 5.214525 2.828073 5.406967 3.274052 18 O 12.226428 12.247024 10.878025 9.819409 9.182250 19 O 10.499086 10.436214 9.291501 8.506408 7.971687 20 O 8.899322 9.394302 8.291646 6.162519 6.074404 21 O 10.830394 11.279506 10.364296 8.655946 8.615477 22 O 7.439575 7.730641 6.807349 5.191377 5.101081 23 O 6.862735 6.334689 4.424186 4.086194 2.337038 24 O 8.298332 8.180184 6.597284 5.500841 4.547033 25 O 9.901040 9.944119 8.579406 7.374627 6.750945 26 P 10.782034 10.931665 9.757254 8.499424 8.083770 27 P 8.399668 8.593234 7.364785 5.800379 5.389435 28 H 4.378647 2.057122 2.059645 5.116843 4.483190 29 H 5.199524 5.513020 4.507228 2.131726 2.143683 30 H 8.860341 8.237189 6.384525 6.405619 4.941385 31 H 7.109025 6.636406 5.028859 4.743881 3.525156 32 H 8.840770 8.193749 6.107724 6.066892 4.317715 33 H 8.631547 7.408072 5.182107 6.523835 4.482474 34 H 6.256640 5.079478 3.044788 4.449110 2.582483 35 H 6.407173 5.430090 3.320005 4.170431 2.097933 36 H 1.008632 2.510911 4.719943 4.073810 5.514924 37 H 1.008320 3.240443 4.777553 2.793313 4.730935 38 H 9.690746 8.494400 6.124313 7.318823 5.158385 39 H 6.059230 4.276131 1.921292 4.924097 2.999492 40 H 12.327862 12.167441 10.654085 9.898227 9.044649 41 H 10.448280 10.499856 9.558566 8.663627 8.335558 42 H 8.364712 9.078749 8.206132 5.729139 5.994141 16 17 18 19 20 16 O 0.000000 17 O 2.692671 0.000000 18 O 8.703006 9.827350 0.000000 19 O 8.128649 8.568325 2.557983 0.000000 20 O 7.200035 8.019658 4.524374 4.658861 0.000000 21 O 9.394257 10.002602 2.592381 2.625531 3.572862 22 O 6.769034 6.812673 4.818896 3.481569 2.633000 23 O 3.004559 3.595223 7.680756 7.012452 4.848245 24 O 4.800617 5.759314 4.866058 4.515573 2.488720 25 O 6.823599 7.752153 2.483005 2.508152 2.511535 26 P 8.295478 9.054932 1.605454 1.619061 3.562184 27 P 6.306916 6.929657 4.071257 3.532033 1.604324 28 H 6.821231 4.196966 12.551894 10.738399 10.185334 29 H 5.433849 5.187946 8.401883 7.548919 4.544307 30 H 3.952216 4.911840 4.946317 4.196784 4.352709 31 H 4.238669 4.305038 5.862549 4.590191 4.111969 32 H 2.566458 4.432246 6.649859 6.478829 4.808762 33 H 2.086340 2.891723 7.335427 6.402689 6.529656 34 H 3.314607 2.076324 8.115591 6.669323 6.323622 35 H 2.856617 2.588859 9.661222 8.817099 6.851736 36 H 9.606154 7.509201 13.057838 11.232097 9.842094 37 H 9.059468 7.347672 11.916286 10.289587 8.394681 38 H 0.969749 3.624186 8.377626 8.055568 7.193627 39 H 3.610426 0.985563 10.354120 8.941386 8.310378 40 H 8.146444 9.379775 0.972433 2.697994 4.901053 41 H 8.860362 9.073904 3.218051 0.972823 5.088392 42 H 7.697906 8.266836 5.259576 5.147581 0.972665 21 22 23 24 25 21 O 0.000000 22 O 3.601054 0.000000 23 O 7.615299 4.585949 0.000000 24 O 4.851389 2.630309 2.884562 0.000000 25 O 2.655293 2.635476 5.334227 2.484264 0.000000 26 P 1.468955 3.361527 6.878151 4.075180 1.636057 27 P 3.401212 1.475179 4.226964 1.603714 1.635220 28 H 11.975764 8.457229 6.467271 8.531101 10.346566 29 H 7.538128 4.282771 2.514267 3.790821 5.924103 30 H 5.583889 3.563623 3.386950 2.075555 3.087642 31 H 5.706159 2.653153 2.688642 2.080895 3.610055 32 H 7.246852 4.989983 2.046673 2.548272 4.658621 33 H 8.040697 5.546178 3.316901 4.055989 5.590628 34 H 8.050231 4.807272 2.802625 4.188243 5.975298 35 H 9.600433 6.367336 2.067570 4.934197 7.344601 36 H 11.626847 8.279271 7.791955 9.233424 10.773695 37 H 10.383756 7.101618 6.825067 8.057018 9.593457 38 H 9.307105 6.993743 3.479311 4.814484 6.675804 39 H 10.307317 6.957592 3.962316 6.201082 8.200794 40 H 3.430405 5.060626 7.443242 4.759329 2.622833 41 H 2.633300 3.676690 7.604728 5.186949 3.246920 42 H 3.867436 2.660816 5.103846 3.115530 3.287315 26 27 28 29 30 26 P 0.000000 27 P 2.916087 0.000000 28 H 11.390941 9.185104 0.000000 29 H 7.264592 4.370845 6.437124 0.000000 30 H 4.401898 3.017900 8.127688 5.062050 0.000000 31 H 4.859096 2.742465 6.797060 3.711691 1.785466 32 H 6.250567 4.147552 8.057970 4.325274 2.520466 33 H 6.858956 5.283620 6.734177 5.538759 2.504837 34 H 7.181441 5.096585 4.710028 4.104512 3.433558 35 H 8.851295 6.227285 5.228715 3.395645 5.036597 36 H 11.594180 9.302582 4.491048 6.202979 9.702244 37 H 10.447945 8.046652 5.273378 4.872309 8.838352 38 H 8.144108 6.354643 7.779115 5.983034 3.901275 39 H 9.458749 7.245288 3.225090 5.088730 5.525169 40 H 2.183740 4.254855 12.315432 8.446641 4.493265 41 H 2.152062 4.034448 10.902524 7.897611 4.971720 42 H 4.135831 2.143366 10.051522 4.293751 5.011481 31 32 33 34 35 31 H 0.000000 32 H 3.062051 0.000000 33 H 2.962135 2.776249 0.000000 34 H 2.396921 3.764953 2.409650 0.000000 35 H 4.266541 3.552780 3.909380 3.039340 0.000000 36 H 7.952899 9.756233 9.381842 6.984643 7.234826 37 H 7.074771 8.800173 8.866029 6.543410 6.596341 38 H 4.567518 2.416723 2.335089 4.055731 3.668795 39 H 4.632870 5.137551 3.731732 2.286521 2.764153 40 H 5.649135 6.235468 6.754769 7.777305 9.359708 41 H 5.104767 7.263247 7.093342 7.109746 9.364643 42 H 4.448343 5.413745 7.065624 6.538686 7.000273 36 37 38 39 40 36 H 0.000000 37 H 1.749867 0.000000 38 H 10.498081 9.880287 0.000000 39 H 6.631222 6.602173 4.561470 0.000000 40 H 13.158192 12.086932 7.764232 9.971001 0.000000 41 H 11.131929 10.219341 8.855468 9.362011 3.517180 42 H 9.297366 7.782467 7.790494 8.448631 5.714793 41 42 41 H 0.000000 42 H 5.424651 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.379389 -0.452233 1.494588 2 6 0 -2.239094 -0.940172 -1.491300 3 6 0 1.057894 1.335188 0.030574 4 6 0 -3.845966 -1.674474 -0.316520 5 6 0 -4.865025 -2.388040 0.349575 6 6 0 -3.710255 -0.327817 0.031950 7 6 0 0.053338 2.258113 -0.648040 8 6 0 -0.789847 3.099349 0.336646 9 6 0 -1.964211 2.149418 0.609695 10 6 0 -2.162797 1.519296 -0.791128 11 7 0 -5.105396 -3.694214 0.106641 12 7 0 -5.627068 -1.745325 1.257312 13 7 0 -4.451908 0.336605 0.937433 14 7 0 -2.915894 -2.042704 -1.270074 15 7 0 -2.661403 0.137993 -0.732287 16 8 0 -1.306171 4.258246 -0.286494 17 8 0 -3.081874 2.803826 1.121346 18 8 0 6.420913 0.353618 0.601414 19 8 0 4.700440 -0.603982 2.234281 20 8 0 3.117867 -1.119216 -2.117153 21 8 0 5.603342 -2.082903 0.261726 22 8 0 2.034083 -1.606325 0.232490 23 8 0 -0.897880 1.507109 -1.423122 24 8 0 1.841683 0.705965 -1.006389 25 8 0 4.059402 0.046599 -0.101664 26 15 0 5.244039 -0.732492 0.714629 27 15 0 2.673951 -0.620014 -0.658527 28 1 0 -6.019739 0.021302 2.235365 29 1 0 -1.416923 -0.832727 -2.182925 30 1 0 1.728550 1.916383 0.675877 31 1 0 0.562251 0.565306 0.628663 32 1 0 0.596985 2.903069 -1.348662 33 1 0 -0.244559 3.344676 1.259852 34 1 0 -1.603603 1.355007 1.284926 35 1 0 -2.869787 2.126315 -1.368270 36 1 0 -5.829380 -4.167098 0.625838 37 1 0 -4.529306 -4.204534 -0.544821 38 1 0 -0.564494 4.845238 -0.500431 39 1 0 -3.763814 2.103503 1.247211 40 1 0 6.163949 1.238021 0.913546 41 1 0 4.771818 -1.464423 2.682535 42 1 0 2.717561 -1.984204 -2.311131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2729009 0.0789163 0.0683622 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3054.3368307938 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94613807 A.U. after 11 cycles Convg = 0.8704D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002965514 RMS 0.000408338 Step number 18 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 2.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00257 0.00394 0.00565 0.01271 Eigenvalues --- 0.01544 0.01767 0.02073 0.02102 0.02210 Eigenvalues --- 0.02235 0.02332 0.02355 0.02413 0.02444 Eigenvalues --- 0.02463 0.02891 0.02922 0.03016 0.03327 Eigenvalues --- 0.03834 0.04177 0.04513 0.05094 0.05309 Eigenvalues --- 0.05320 0.05367 0.05449 0.05496 0.05505 Eigenvalues --- 0.05571 0.05680 0.05690 0.05964 0.06167 Eigenvalues --- 0.06480 0.07445 0.07675 0.09551 0.10415 Eigenvalues --- 0.11603 0.13585 0.13797 0.13848 0.14067 Eigenvalues --- 0.14330 0.14560 0.15292 0.15993 0.16000 Eigenvalues --- 0.16000 0.16003 0.16015 0.16017 0.16069 Eigenvalues --- 0.16214 0.16572 0.16895 0.17538 0.17928 Eigenvalues --- 0.18890 0.20507 0.21044 0.21423 0.21714 Eigenvalues --- 0.21957 0.22068 0.23406 0.23657 0.24078 Eigenvalues --- 0.24796 0.25010 0.25025 0.25214 0.25894 Eigenvalues --- 0.26621 0.27445 0.28182 0.30768 0.33967 Eigenvalues --- 0.34043 0.34194 0.34231 0.34267 0.34322 Eigenvalues --- 0.38696 0.38894 0.39397 0.39981 0.41388 Eigenvalues --- 0.42229 0.43208 0.44073 0.44623 0.47579 Eigenvalues --- 0.49085 0.50292 0.50946 0.51161 0.51718 Eigenvalues --- 0.52260 0.53137 0.55148 0.55507 0.56851 Eigenvalues --- 0.61139 0.62445 0.63494 0.65238 0.76749 Eigenvalues --- 0.77140 0.78477 0.80264 0.93244 0.93703 Eigenvalues --- 0.99282 0.99507 0.99747 1.01364 1.02531 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.716 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.62832 -0.62832 Cosine: 0.980 > 0.970 Length: 1.021 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.04052823 RMS(Int)= 0.00087153 Iteration 2 RMS(Cart)= 0.00109868 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00002246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002246 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52809 -0.00007 0.00016 0.00026 0.00042 2.52851 R2 2.53034 0.00018 0.00006 -0.00001 0.00005 2.53038 R3 2.05540 -0.00003 -0.00013 -0.00032 -0.00045 2.05496 R4 2.48021 -0.00013 0.00072 0.00039 0.00110 2.48131 R5 2.61636 0.00029 -0.00073 -0.00006 -0.00079 2.61557 R6 2.04043 0.00004 -0.00029 -0.00020 -0.00049 2.03994 R7 2.87924 0.00015 0.00039 0.00005 0.00044 2.87968 R8 2.72903 0.00019 0.00051 0.00074 0.00125 2.73028 R9 2.07352 -0.00001 -0.00001 -0.00009 -0.00010 2.07342 R10 2.06672 -0.00001 -0.00025 -0.00000 -0.00025 2.06646 R11 2.66668 0.00013 0.00029 0.00009 0.00039 2.66707 R12 2.64111 -0.00009 0.00011 -0.00019 -0.00008 2.64103 R13 2.61158 -0.00008 -0.00067 -0.00046 -0.00113 2.61045 R14 2.55140 0.00004 -0.00010 -0.00008 -0.00018 2.55122 R15 2.54782 0.00014 -0.00002 0.00009 0.00007 2.54789 R16 2.54335 0.00032 -0.00002 -0.00011 -0.00013 2.54323 R17 2.60558 0.00018 -0.00104 -0.00117 -0.00221 2.60337 R18 2.92037 -0.00069 0.00005 -0.00196 -0.00192 2.91846 R19 2.71856 0.00043 -0.00019 0.00062 0.00042 2.71898 R20 2.07215 -0.00008 0.00004 -0.00015 -0.00011 2.07205 R21 2.90062 0.00024 -0.00012 -0.00182 -0.00193 2.89869 R22 2.67110 0.00088 -0.00017 0.00120 0.00102 2.67212 R23 2.07856 -0.00013 0.00001 -0.00015 -0.00015 2.07841 R24 2.92682 0.00092 0.00063 0.00093 0.00157 2.92838 R25 2.63155 -0.00061 -0.00065 -0.00058 -0.00124 2.63031 R26 2.08476 0.00030 0.00071 0.00107 0.00178 2.08654 R27 2.77736 -0.00049 0.00085 -0.00080 0.00005 2.77741 R28 2.67220 0.00036 -0.00032 0.00065 0.00034 2.67253 R29 2.07130 0.00010 -0.00050 -0.00010 -0.00060 2.07070 R30 1.90604 -0.00021 -0.00010 -0.00035 -0.00045 1.90559 R31 1.90545 -0.00020 -0.00012 -0.00032 -0.00044 1.90501 R32 1.83256 -0.00002 0.00011 -0.00006 0.00005 1.83261 R33 1.86245 0.00039 -0.00017 0.00043 0.00026 1.86271 R34 3.03387 -0.00176 0.00022 -0.00102 -0.00080 3.03307 R35 1.83763 -0.00065 -0.00033 -0.00067 -0.00100 1.83663 R36 3.05958 -0.00216 0.00076 -0.00075 0.00001 3.05959 R37 1.83837 -0.00058 -0.00053 -0.00082 -0.00135 1.83702 R38 3.03173 -0.00202 0.00109 -0.00049 0.00060 3.03233 R39 1.83807 -0.00053 -0.00047 -0.00073 -0.00119 1.83688 R40 2.77592 -0.00015 0.00011 0.00009 0.00020 2.77612 R41 2.78768 -0.00012 0.00023 0.00021 0.00044 2.78812 R42 3.03058 -0.00180 0.00067 -0.00089 -0.00022 3.03036 R43 3.09170 0.00022 0.00039 0.00124 0.00164 3.09334 R44 3.09012 0.00031 -0.00115 0.00013 -0.00102 3.08909 A1 2.24449 -0.00042 0.00016 -0.00053 -0.00038 2.24411 A2 2.01818 0.00016 -0.00018 0.00035 0.00016 2.01834 A3 2.02050 0.00026 0.00001 0.00023 0.00023 2.02073 A4 1.98720 0.00001 -0.00047 -0.00067 -0.00115 1.98605 A5 2.19471 0.00008 0.00021 0.00029 0.00048 2.19519 A6 2.10125 -0.00009 0.00028 0.00043 0.00070 2.10194 A7 1.87753 0.00010 -0.00006 -0.00040 -0.00047 1.87707 A8 1.92204 0.00001 -0.00051 -0.00049 -0.00100 1.92105 A9 1.95108 -0.00004 0.00090 0.00056 0.00146 1.95254 A10 1.89795 -0.00007 0.00031 -0.00010 0.00021 1.89816 A11 1.90915 -0.00002 -0.00033 -0.00007 -0.00040 1.90874 A12 1.90525 0.00002 -0.00032 0.00048 0.00016 1.90540 A13 2.02601 -0.00002 -0.00050 -0.00051 -0.00101 2.02500 A14 2.31442 0.00018 0.00076 0.00085 0.00162 2.31604 A15 1.94273 -0.00016 -0.00026 -0.00034 -0.00059 1.94214 A16 2.13274 -0.00006 -0.00004 -0.00003 -0.00007 2.13266 A17 2.07706 0.00016 -0.00002 -0.00008 -0.00011 2.07695 A18 2.07338 -0.00010 0.00006 0.00011 0.00018 2.07356 A19 2.20174 -0.00029 0.00081 0.00077 0.00158 2.20332 A20 1.83504 0.00024 0.00015 0.00034 0.00048 1.83552 A21 2.24632 0.00005 -0.00099 -0.00106 -0.00206 2.24426 A22 1.98851 0.00002 -0.00020 -0.00007 -0.00024 1.98827 A23 1.93874 -0.00015 0.00266 0.00028 0.00296 1.94170 A24 1.89018 -0.00004 -0.00182 -0.00042 -0.00226 1.88792 A25 1.84077 0.00010 -0.00126 -0.00215 -0.00347 1.83729 A26 1.93633 0.00001 0.00214 0.00235 0.00450 1.94083 A27 1.86567 0.00007 -0.00151 0.00004 -0.00145 1.86423 A28 1.76594 0.00035 0.00069 -0.00212 -0.00150 1.76444 A29 1.94412 -0.00003 -0.00119 0.00045 -0.00073 1.94339 A30 1.96679 -0.00018 0.00057 0.00205 0.00265 1.96944 A31 1.88215 0.00001 -0.00070 -0.00182 -0.00251 1.87965 A32 1.94767 -0.00010 0.00103 0.00108 0.00213 1.94980 A33 1.94792 -0.00001 -0.00035 0.00003 -0.00033 1.94759 A34 1.76093 -0.00017 0.00117 -0.00280 -0.00168 1.75925 A35 1.96990 -0.00001 -0.00161 -0.00125 -0.00283 1.96706 A36 1.88014 -0.00006 0.00038 -0.00184 -0.00145 1.87869 A37 2.00490 0.00049 0.00068 0.00529 0.00599 2.01089 A38 1.87814 0.00002 -0.00075 -0.00120 -0.00195 1.87619 A39 1.95612 -0.00027 0.00021 0.00109 0.00127 1.95739 A40 1.97106 0.00083 -0.00021 0.00003 -0.00015 1.97090 A41 1.86820 -0.00024 0.00125 -0.00139 -0.00020 1.86801 A42 1.91095 0.00013 -0.00027 0.00198 0.00172 1.91266 A43 1.88942 -0.00029 0.00130 -0.00136 -0.00003 1.88939 A44 1.89943 -0.00035 -0.00149 0.00057 -0.00093 1.89850 A45 1.92455 -0.00009 -0.00053 0.00010 -0.00042 1.92413 A46 2.08144 0.00002 0.00007 -0.00016 -0.00023 2.08121 A47 2.09921 -0.00003 -0.00036 -0.00029 -0.00078 2.09842 A48 2.10063 -0.00000 -0.00030 -0.00040 -0.00084 2.09979 A49 2.06637 0.00011 0.00014 0.00050 0.00064 2.06702 A50 1.95067 0.00046 -0.00060 -0.00013 -0.00073 1.94994 A51 1.81266 0.00019 0.00015 0.00036 0.00051 1.81317 A52 1.84711 -0.00029 0.00043 0.00036 0.00079 1.84790 A53 2.22239 -0.00038 0.00388 0.00199 0.00586 2.22825 A54 2.21151 0.00064 -0.00398 -0.00279 -0.00678 2.20473 A55 1.89037 -0.00023 0.00086 -0.00081 0.00006 1.89043 A56 1.84246 -0.00007 0.00197 0.00452 0.00650 1.84896 A57 1.98115 -0.00005 -0.00044 0.00045 0.00002 1.98116 A58 1.91521 0.00014 0.00018 0.00060 0.00078 1.91599 A59 1.92213 0.00003 -0.00139 -0.00098 -0.00237 1.91977 A60 1.92428 0.00003 0.00064 -0.00152 -0.00102 1.92326 A61 2.07849 0.00001 -0.00160 -0.00121 -0.00281 2.07568 A62 2.20095 -0.00297 -0.00632 -0.01413 -0.02046 2.18049 A63 1.83238 -0.00018 -0.00276 -0.00265 -0.00540 1.82698 A64 2.00521 -0.00017 0.00291 0.00239 0.00530 2.01050 A65 1.74512 0.00035 -0.00061 0.00036 -0.00024 1.74489 A66 2.03139 0.00007 -0.00005 -0.00031 -0.00035 2.03104 A67 1.75931 0.00017 0.00416 0.00436 0.00853 1.76784 A68 2.04997 -0.00019 -0.00368 -0.00392 -0.00760 2.04237 A69 2.05006 -0.00006 -0.00125 -0.00148 -0.00272 2.04734 A70 1.77589 -0.00019 -0.00160 -0.00176 -0.00336 1.77253 A71 1.77422 0.00045 0.00423 0.00519 0.00943 1.78365 A72 2.04736 0.00001 0.00174 0.00194 0.00367 2.05103 A73 2.02014 -0.00040 -0.00218 -0.00357 -0.00575 2.01439 A74 1.74823 0.00031 -0.00052 0.00045 -0.00006 1.74816 D1 0.00630 -0.00023 0.00385 -0.00526 -0.00141 0.00490 D2 -3.14043 0.00017 -0.00149 0.00530 0.00381 -3.13662 D3 -0.00114 0.00016 -0.00239 0.00440 0.00200 0.00086 D4 -3.13759 -0.00024 0.00295 -0.00617 -0.00322 -3.14081 D5 0.00678 0.00001 -0.00108 -0.00597 -0.00706 -0.00028 D6 3.13995 0.00001 0.00121 0.00100 0.00221 -3.14102 D7 -0.00845 -0.00003 0.00088 0.00676 0.00764 -0.00080 D8 -3.08251 0.00025 -0.00376 0.01378 0.01000 -3.07250 D9 3.14107 -0.00003 -0.00128 0.00020 -0.00107 3.13999 D10 0.06701 0.00025 -0.00592 0.00721 0.00128 0.06829 D11 -3.05825 -0.00001 0.00203 -0.00551 -0.00350 -3.06175 D12 1.14912 -0.00004 0.00188 -0.00288 -0.00098 1.14814 D13 -0.89466 -0.00001 0.00329 -0.00283 0.00046 -0.89420 D14 -0.99242 -0.00003 0.00209 -0.00614 -0.00407 -0.99649 D15 -3.06823 -0.00006 0.00193 -0.00351 -0.00155 -3.06978 D16 1.17117 -0.00003 0.00335 -0.00346 -0.00011 1.17106 D17 1.12871 -0.00003 0.00194 -0.00549 -0.00358 1.12513 D18 -0.94710 -0.00006 0.00179 -0.00287 -0.00106 -0.94815 D19 -2.99088 -0.00003 0.00320 -0.00281 0.00038 -2.99050 D20 -2.82941 0.00003 -0.00025 0.00313 0.00288 -2.82653 D21 1.37248 0.00001 0.00021 0.00400 0.00421 1.37669 D22 -0.70683 0.00004 0.00061 0.00353 0.00413 -0.70270 D23 3.13995 0.00002 -0.00273 -0.00071 -0.00343 3.13652 D24 0.00075 0.00007 -0.00252 0.00075 -0.00176 -0.00101 D25 -0.00905 -0.00001 -0.00125 0.00046 -0.00079 -0.00984 D26 3.13494 0.00005 -0.00104 0.00192 0.00088 3.13582 D27 0.00480 -0.00014 0.00418 -0.00148 0.00269 0.00750 D28 3.13339 -0.00004 0.00079 0.00189 0.00268 3.13607 D29 -3.13094 -0.00013 0.00300 -0.00241 0.00060 -3.13034 D30 -0.00235 -0.00003 -0.00038 0.00096 0.00058 -0.00176 D31 -3.13703 0.00003 -0.00054 0.00184 0.00130 -3.13573 D32 -0.00258 0.00001 0.00089 0.00296 0.00385 0.00127 D33 3.11380 -0.00007 -0.00645 -0.00769 -0.01413 3.09967 D34 0.03828 0.00006 0.00548 0.00713 0.01260 0.05088 D35 -0.03018 -0.00012 -0.00665 -0.00915 -0.01580 -0.04598 D36 -3.10571 0.00001 0.00527 0.00567 0.01094 -3.09477 D37 -0.00567 0.00009 -0.00100 0.00219 0.00119 -0.00448 D38 3.13824 0.00014 -0.00080 0.00360 0.00280 3.14104 D39 -0.00461 0.00004 -0.00185 -0.00082 -0.00266 -0.00727 D40 -3.13012 -0.00009 0.00233 -0.00500 -0.00267 -3.13279 D41 0.00606 0.00003 -0.00026 -0.00431 -0.00457 0.00149 D42 3.08068 -0.00029 0.00479 -0.01103 -0.00626 3.07442 D43 3.13420 0.00013 -0.00375 -0.00080 -0.00455 3.12965 D44 -0.07437 -0.00019 0.00130 -0.00752 -0.00623 -0.08060 D45 -1.53919 0.00006 0.00164 0.01403 0.01566 -1.52354 D46 2.74767 -0.00012 0.00254 0.01703 0.01958 2.76726 D47 0.54282 0.00006 0.00352 0.01499 0.01851 0.56133 D48 0.59155 -0.00005 0.00396 0.01283 0.01679 0.60834 D49 -1.40477 -0.00023 0.00487 0.01584 0.02072 -1.38405 D50 2.67356 -0.00005 0.00585 0.01380 0.01964 2.69320 D51 2.60550 0.00009 0.00253 0.01283 0.01534 2.62084 D52 0.60918 -0.00009 0.00344 0.01583 0.01927 0.62845 D53 -1.59568 0.00009 0.00442 0.01379 0.01819 -1.57748 D54 1.88605 0.00017 -0.01062 -0.00980 -0.02042 1.86563 D55 -0.27646 0.00017 -0.01114 -0.00848 -0.01961 -0.29608 D56 -2.33844 0.00008 -0.01225 -0.01014 -0.02239 -2.36082 D57 -0.65419 0.00002 0.00373 -0.01159 -0.00784 -0.66203 D58 -2.80259 -0.00045 0.00299 -0.01553 -0.01252 -2.81511 D59 1.31175 -0.00006 0.00353 -0.01473 -0.01120 1.30055 D60 1.38802 0.00015 0.00246 -0.01276 -0.01030 1.37772 D61 -0.76037 -0.00032 0.00172 -0.01671 -0.01499 -0.77536 D62 -2.92922 0.00007 0.00226 -0.01591 -0.01366 -2.94288 D63 -2.74986 0.00008 0.00220 -0.01327 -0.01105 -2.76091 D64 1.38493 -0.00039 0.00146 -0.01721 -0.01574 1.36919 D65 -0.78391 0.00000 0.00200 -0.01641 -0.01441 -0.79833 D66 -1.17239 0.00008 0.02324 0.00681 0.03002 -1.14237 D67 -3.09523 -0.00032 0.02337 0.01007 0.03347 -3.06176 D68 1.04280 -0.00019 0.02278 0.00994 0.03272 1.07552 D69 2.59944 -0.00014 -0.00842 0.00413 -0.00429 2.59515 D70 0.52177 -0.00011 -0.01072 0.00669 -0.00404 0.51773 D71 -1.56436 0.00007 -0.01066 0.00629 -0.00436 -1.56872 D72 -1.55976 -0.00002 -0.00924 0.00347 -0.00578 -1.56554 D73 2.64575 0.00001 -0.01154 0.00603 -0.00553 2.64023 D74 0.55963 0.00019 -0.01148 0.00562 -0.00585 0.55377 D75 0.63197 0.00000 -0.00908 0.00776 -0.00132 0.63065 D76 -1.44570 0.00003 -0.01138 0.01032 -0.00106 -1.44676 D77 2.75136 0.00020 -0.01132 0.00992 -0.00139 2.74997 D78 3.13311 0.00022 -0.02695 -0.01314 -0.04012 3.09299 D79 1.12711 0.00011 -0.02780 -0.01224 -0.04001 1.08710 D80 -1.02351 -0.00008 -0.02748 -0.01567 -0.04316 -1.06667 D81 -2.39449 0.00003 0.02692 0.00846 0.03540 -2.35909 D82 0.82817 0.00041 0.02106 0.01672 0.03779 0.86597 D83 -0.32915 0.00005 0.02920 0.00587 0.03504 -0.29411 D84 2.89351 0.00042 0.02334 0.01412 0.03744 2.93095 D85 1.76281 -0.00044 0.02846 0.00552 0.03398 1.79679 D86 -1.29771 -0.00006 0.02260 0.01378 0.03637 -1.26134 D87 -0.15731 -0.00012 0.01385 0.00115 0.01501 -0.14230 D88 -2.28701 -0.00082 0.01264 0.00269 0.01533 -2.27168 D89 1.92004 -0.00016 0.01397 0.00276 0.01672 1.93676 D90 -0.87858 -0.00014 -0.00755 -0.00767 -0.01523 -0.89381 D91 -3.13281 0.00003 -0.00734 -0.00683 -0.01417 3.13620 D92 0.93884 0.00011 -0.00400 -0.00358 -0.00758 0.93127 D93 -2.13961 -0.00023 -0.03854 -0.04713 -0.08569 -2.22530 D94 0.09894 -0.00056 -0.03702 -0.04640 -0.08342 0.01552 D95 2.33673 -0.00061 -0.03853 -0.04823 -0.08673 2.25000 D96 0.22917 -0.00042 -0.03546 -0.04206 -0.07752 0.15165 D97 -2.03112 -0.00024 -0.03554 -0.04210 -0.07766 -2.10877 D98 2.45229 -0.00063 -0.03569 -0.04348 -0.07916 2.37313 D99 2.94803 0.00010 -0.00464 -0.00350 -0.00814 2.93989 D100 0.68605 0.00034 -0.00285 -0.00141 -0.00426 0.68179 D101 -1.51483 0.00060 -0.00072 0.00164 0.00093 -1.51390 D102 2.89001 -0.00006 0.01574 0.00655 0.02229 2.91230 D103 -1.51671 -0.00011 0.01372 0.00493 0.01866 -1.49805 D104 0.70894 0.00000 0.01465 0.00551 0.02015 0.72909 D105 -1.55317 -0.00016 0.01497 0.00732 0.02230 -1.53087 D106 0.68919 -0.00015 0.01526 0.00715 0.02241 0.71160 D107 2.90834 -0.00015 0.01577 0.00781 0.02358 2.93193 Item Value Threshold Converged? Maximum Force 0.002966 0.002500 NO RMS Force 0.000408 0.001667 YES Maximum Displacement 0.242476 0.010000 NO RMS Displacement 0.040459 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360153 0.000000 3 C 6.849336 4.243778 0.000000 4 C 2.670211 2.122032 5.750151 0.000000 5 C 2.307820 3.519475 6.998349 1.411353 0.000000 6 C 2.222208 2.203840 5.042596 1.397574 2.382428 7 C 6.445684 4.007669 1.523862 5.545626 6.840886 8 C 5.928819 4.653183 2.572093 5.706857 6.839847 9 C 4.395987 3.738541 3.169695 4.364204 5.397174 10 C 4.400729 2.561675 3.319883 3.638891 4.881178 11 N 3.537736 4.285860 7.948343 2.417606 1.350049 12 N 1.338030 4.436252 7.466972 2.378010 1.348286 13 N 1.339022 3.523825 5.677925 2.447103 2.818369 14 N 4.030085 1.313054 5.345125 1.381390 2.558210 15 N 3.560830 1.384099 3.960035 2.204234 3.521425 16 O 6.464919 5.406059 3.775737 6.443320 7.555046 17 O 4.008041 4.646658 4.510897 4.771313 5.548232 18 O 11.856710 8.935931 5.483064 10.461215 11.580799 19 O 10.113155 7.794564 4.710610 8.922310 9.859935 20 O 9.238918 5.328473 3.853721 7.169479 8.414734 21 O 11.170437 8.016382 5.687322 9.415958 10.430291 22 O 7.608021 4.584175 3.105871 5.868407 6.920165 23 O 5.694624 2.792363 2.445768 4.479485 5.838955 24 O 7.732641 4.381417 1.444802 6.184955 7.498862 25 O 9.587291 6.461835 3.266383 8.059499 9.238808 26 P 10.655668 7.720969 4.724377 9.145290 10.211033 27 P 8.335566 4.928690 2.626851 6.579479 7.786053 28 H 1.087436 5.394154 7.544274 3.757362 3.270586 29 H 5.418530 1.079489 3.907386 3.176947 4.552902 30 H 7.552295 5.306020 1.097209 6.691381 7.877802 31 H 6.102593 3.772105 1.093525 5.017052 6.179672 32 H 7.426618 4.767570 2.136940 6.461344 7.793936 33 H 6.418955 5.457891 2.698335 6.385218 7.435794 34 H 4.231854 3.636821 2.916642 4.103263 5.069613 35 H 4.559486 3.147317 4.241359 4.050857 5.205404 36 H 3.841813 5.272211 8.829096 3.321540 2.041975 37 H 4.354365 4.100329 7.871896 2.630002 2.051665 38 H 7.420724 6.075367 3.904030 7.281516 8.440981 39 H 3.039679 4.370712 5.024702 4.095303 4.716202 40 H 11.669647 8.943378 5.182062 10.450693 11.582488 41 H 10.205730 7.999953 5.333661 8.980462 9.822346 42 H 9.093850 5.113827 4.411122 6.861359 8.043747 6 7 8 9 10 6 C 0.000000 7 C 4.617080 0.000000 8 C 4.517163 1.544381 0.000000 9 C 3.092672 2.376925 1.533923 0.000000 10 C 2.540999 2.339915 2.375905 1.549633 0.000000 11 N 3.644251 7.914152 8.055497 6.657424 6.050618 12 N 2.679309 7.211362 6.916377 5.394590 5.173897 13 N 1.345818 5.153194 4.635899 3.108604 3.091721 14 N 2.294025 5.253117 5.785303 4.687925 3.673284 15 N 1.377646 3.438876 3.659736 2.517103 1.469742 16 O 5.177425 2.444281 1.414026 2.381384 2.902697 17 O 3.383677 3.638824 2.436900 1.391900 2.485270 18 O 10.143724 6.771937 7.727673 8.558273 8.765407 19 O 8.671230 6.210480 6.937844 7.401698 7.796760 20 O 7.168246 4.786292 6.245787 6.608308 6.030011 21 O 9.442360 7.093304 8.230076 8.657643 8.594104 22 O 5.863809 4.431258 5.485837 5.477319 5.314419 23 O 3.660265 1.438823 2.371859 2.384336 1.414243 24 O 5.730038 2.395253 3.801768 4.368409 4.083860 25 O 7.758684 4.607644 5.745265 6.400753 6.417643 26 P 8.959715 6.150533 7.170035 7.750943 7.871517 27 P 6.405223 3.891094 5.175923 5.530204 5.274869 28 H 3.210439 7.094714 6.372232 4.874185 5.114597 29 H 3.227175 3.725965 4.694213 4.109773 2.839488 30 H 5.913743 2.161819 2.803157 3.687505 4.169731 31 H 4.396409 2.181638 2.885851 2.964640 3.204166 32 H 5.560365 1.096479 2.193672 3.313691 3.143099 33 H 5.210964 2.216631 1.099846 2.193402 3.350723 34 H 2.992762 2.691268 2.144439 1.104150 2.156247 35 H 2.927167 3.019705 2.861612 2.177288 1.095766 36 H 4.424233 8.805318 8.851208 7.408479 6.908380 37 H 4.003117 7.920142 8.251925 6.948437 6.197719 38 H 6.060606 2.649346 1.949793 3.231035 3.678271 39 H 2.725550 4.262642 3.265474 1.913759 2.650115 40 H 10.007545 6.401781 7.229489 8.165118 8.497678 41 H 8.853826 6.854809 7.568961 7.873509 8.242430 42 H 7.047307 5.314851 6.750617 6.913376 6.226419 11 12 13 14 15 11 N 0.000000 12 N 2.322646 0.000000 13 N 4.167583 2.412006 0.000000 14 N 3.070062 3.718396 3.590205 0.000000 15 N 4.621530 4.035331 2.453953 2.259689 0.000000 16 O 8.811642 7.544253 5.162071 6.566595 4.350226 17 O 6.884898 5.218628 2.836851 5.411092 3.282082 18 O 12.180655 12.228948 10.871048 9.753080 9.147341 19 O 10.427580 10.415776 9.297108 8.411038 7.933125 20 O 8.858849 9.369259 8.270812 6.099180 6.032969 21 O 10.775751 11.263792 10.355330 8.559967 8.558847 22 O 7.411172 7.722624 6.801182 5.128319 5.062761 23 O 6.867965 6.335999 4.421757 4.089646 2.337176 24 O 8.285600 8.178823 6.596743 5.465525 4.523793 25 O 9.872911 9.936841 8.575796 7.318480 6.717227 26 P 10.731058 10.916009 9.753004 8.418047 8.040477 27 P 8.372999 8.583837 7.357626 5.744608 5.354177 28 H 4.378837 2.057226 2.059621 5.116568 4.480841 29 H 5.201442 5.512691 4.505545 2.132295 2.143511 30 H 8.854098 8.246137 6.394648 6.374246 4.921768 31 H 7.101267 6.642966 5.035697 4.707661 3.498927 32 H 8.842190 8.198458 6.112699 6.060032 4.315489 33 H 8.646776 7.432515 5.206496 6.521412 4.484389 34 H 6.269540 5.110067 3.084827 4.438562 2.580967 35 H 6.390706 5.398090 3.282184 4.173809 2.097038 36 H 1.008394 2.510974 4.720028 4.074605 5.513723 37 H 1.008088 3.239856 4.777417 2.794801 4.730605 38 H 9.672618 8.481030 6.111888 7.293285 5.135893 39 H 6.064061 4.281227 1.929401 4.927196 3.002707 40 H 12.277295 12.142580 10.642611 9.832654 9.010062 41 H 10.287497 10.403037 9.494825 8.476099 8.218778 42 H 8.354586 9.086778 8.223945 5.708103 6.000861 16 17 18 19 20 16 O 0.000000 17 O 2.692157 0.000000 18 O 8.730887 9.805555 0.000000 19 O 8.194030 8.573684 2.552342 0.000000 20 O 7.196441 7.998254 4.540789 4.635875 0.000000 21 O 9.397751 9.981024 2.596466 2.625339 3.519741 22 O 6.766672 6.785396 4.797800 3.432314 2.631296 23 O 2.987711 3.596938 7.689865 7.034122 4.841905 24 O 4.803492 5.748101 4.872563 4.532662 2.485475 25 O 6.832267 7.729918 2.483104 2.517651 2.520976 26 P 8.319664 9.038749 1.605029 1.619065 3.544961 27 P 6.307652 6.908339 4.068038 3.515575 1.604642 28 H 6.809148 4.201598 12.558061 10.762476 10.173464 29 H 5.423174 5.190724 8.319367 7.439415 4.456966 30 H 3.961739 4.895090 4.949283 4.253838 4.352950 31 H 4.237543 4.283308 5.851592 4.603219 4.104560 32 H 2.575196 4.438622 6.665987 6.523875 4.804183 33 H 2.086526 2.882428 7.344413 6.471633 6.531981 34 H 3.314135 2.077367 8.074798 6.656361 6.288780 35 H 2.847880 2.596154 9.666871 8.828428 6.838951 36 H 9.594708 7.511076 13.011258 11.160504 9.802972 37 H 9.049022 7.350045 11.851398 10.188269 8.342390 38 H 0.969774 3.628556 8.417723 8.141705 7.181142 39 H 3.598459 0.985702 10.339553 8.951827 8.289134 40 H 8.181144 9.354555 0.971902 2.696850 4.923108 41 H 8.878258 9.025087 3.243674 0.972110 5.000791 42 H 7.734480 8.284973 5.226726 5.065341 0.972033 21 22 23 24 25 21 O 0.000000 22 O 3.587993 0.000000 23 O 7.594864 4.590465 0.000000 24 O 4.828522 2.633330 2.887172 0.000000 25 O 2.650010 2.630453 5.335422 2.483689 0.000000 26 P 1.469060 3.337910 6.878634 4.072691 1.636923 27 P 3.375286 1.475411 4.227927 1.603596 1.634679 28 H 11.991104 8.465347 6.465472 8.539813 10.357115 29 H 7.409398 4.190400 2.514291 3.725515 5.840833 30 H 5.594358 3.564400 3.388609 2.076243 3.086279 31 H 5.704059 2.650275 2.693852 2.081080 3.603241 32 H 7.228778 4.989397 2.045752 2.546030 4.657642 33 H 8.060653 5.554503 3.318625 4.061397 5.594922 34 H 8.020428 4.773061 2.802811 4.163912 5.939037 35 H 9.572598 6.352784 2.067183 4.934258 7.340451 36 H 11.576990 8.252464 7.796303 9.221585 10.746695 37 H 10.301728 7.055475 6.830994 8.034593 9.548980 38 H 9.313755 6.991254 3.442584 4.808666 6.686831 39 H 10.294064 6.939425 3.958090 6.193388 8.186691 40 H 3.432955 5.029937 7.456322 4.769601 2.619144 41 H 2.631368 3.553754 7.559546 5.145651 3.225583 42 H 3.747750 2.649057 5.151265 3.142192 3.270332 26 27 28 29 30 26 P 0.000000 27 P 2.901060 0.000000 28 H 11.405054 9.190165 0.000000 29 H 7.158939 4.283803 6.435825 0.000000 30 H 4.419204 3.018024 8.150669 5.003635 0.000000 31 H 4.857074 2.737944 6.816183 3.645072 1.785414 32 H 6.258379 4.145148 8.066136 4.307572 2.517854 33 H 6.884172 5.289288 6.767437 5.517337 2.510478 34 H 7.150724 5.063242 4.756614 4.071767 3.407305 35 H 8.844884 6.218559 5.185546 3.422987 5.036134 36 H 11.544865 9.277317 4.491092 6.204222 9.696910 37 H 10.373157 8.005649 5.272892 4.874740 8.819779 38 H 8.177482 6.351747 7.772287 5.950334 3.916665 39 H 9.450001 7.229864 3.230377 5.088842 5.519848 40 H 2.182971 4.249816 12.314045 8.369973 4.492009 41 H 2.152098 3.956891 10.862918 7.700931 4.990728 42 H 4.064351 2.141586 10.072938 4.263913 5.026770 31 32 33 34 35 31 H 0.000000 32 H 3.061513 0.000000 33 H 2.972835 2.773623 0.000000 34 H 2.367000 3.757110 2.414194 0.000000 35 H 4.256647 3.570351 3.910857 3.040096 0.000000 36 H 7.946001 9.757524 9.397429 6.998386 7.215556 37 H 7.054618 8.798314 8.873137 6.544707 6.588599 38 H 4.567732 2.403198 2.346796 4.056241 3.646359 39 H 4.622937 5.140082 3.737457 2.308566 2.744010 40 H 5.630660 6.261257 6.759390 7.729637 9.370288 41 H 5.060545 7.257364 7.127962 7.041993 9.305001 42 H 4.463823 5.452009 7.097119 6.537287 7.039725 36 37 38 39 40 36 H 0.000000 37 H 1.749039 0.000000 38 H 10.480812 9.859348 0.000000 39 H 6.634869 6.605566 4.554444 0.000000 40 H 13.105408 12.019083 7.816628 9.952209 0.000000 41 H 10.972923 10.023091 8.899873 9.314188 3.545827 42 H 9.286057 7.759667 7.814999 8.466833 5.694000 41 42 41 H 0.000000 42 H 5.262755 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.397094 -0.468773 1.449430 2 6 0 -2.181370 -0.949761 -1.455514 3 6 0 1.050418 1.360758 0.036699 4 6 0 -3.809666 -1.692121 -0.315087 5 6 0 -4.838072 -2.409513 0.332715 6 6 0 -3.696222 -0.341312 0.025002 7 6 0 0.044041 2.282336 -0.641573 8 6 0 -0.805393 3.115058 0.343388 9 6 0 -1.962890 2.148710 0.624974 10 6 0 -2.164190 1.520415 -0.777198 11 7 0 -5.062575 -3.719034 0.093156 12 7 0 -5.626647 -1.766354 1.217232 13 7 0 -4.463636 0.323993 0.907991 14 7 0 -2.854529 -2.057099 -1.243927 15 7 0 -2.636851 0.129967 -0.718998 16 8 0 -1.345435 4.261281 -0.284303 17 8 0 -3.080146 2.788362 1.154098 18 8 0 6.404378 0.350906 0.652580 19 8 0 4.683816 -0.687183 2.226266 20 8 0 3.104439 -1.090459 -2.113581 21 8 0 5.585561 -2.068024 0.183587 22 8 0 2.031454 -1.579169 0.238776 23 8 0 -0.905375 1.533782 -1.421628 24 8 0 1.837300 0.735727 -1.001380 25 8 0 4.050463 0.074913 -0.088175 26 15 0 5.228893 -0.740811 0.702657 27 15 0 2.668187 -0.590703 -0.652484 28 1 0 -6.056349 0.003473 2.173918 29 1 0 -1.345366 -0.838404 -2.129304 30 1 0 1.718441 1.943536 0.683214 31 1 0 0.557620 0.587924 0.633083 32 1 0 0.588847 2.928674 -1.339929 33 1 0 -0.260309 3.375889 1.262362 34 1 0 -1.582046 1.355879 1.292449 35 1 0 -2.887623 2.115333 -1.345899 36 1 0 -5.786070 -4.197041 0.607861 37 1 0 -4.461029 -4.230825 -0.533305 38 1 0 -0.612991 4.846583 -0.532109 39 1 0 -3.770011 2.091182 1.252254 40 1 0 6.140764 1.220595 0.997167 41 1 0 4.681557 -1.581842 2.606499 42 1 0 2.759031 -1.984425 -2.275960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2725519 0.0794785 0.0686201 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3058.2177794760 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94632786 A.U. after 12 cycles Convg = 0.5876D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002606000 RMS 0.000429979 Step number 19 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 2.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00253 0.00360 0.00549 0.01236 Eigenvalues --- 0.01393 0.01766 0.02002 0.02103 0.02208 Eigenvalues --- 0.02233 0.02338 0.02353 0.02423 0.02450 Eigenvalues --- 0.02487 0.02893 0.02934 0.03016 0.03322 Eigenvalues --- 0.04032 0.04181 0.04504 0.05099 0.05315 Eigenvalues --- 0.05323 0.05373 0.05439 0.05496 0.05505 Eigenvalues --- 0.05571 0.05682 0.05741 0.05976 0.06221 Eigenvalues --- 0.06490 0.07527 0.07685 0.09758 0.10392 Eigenvalues --- 0.11602 0.13721 0.13845 0.13938 0.14067 Eigenvalues --- 0.14343 0.14581 0.15254 0.15990 0.16000 Eigenvalues --- 0.16001 0.16003 0.16011 0.16021 0.16065 Eigenvalues --- 0.16223 0.16546 0.17420 0.17841 0.18053 Eigenvalues --- 0.18836 0.20500 0.20830 0.21436 0.21744 Eigenvalues --- 0.22063 0.22091 0.23181 0.23659 0.23948 Eigenvalues --- 0.24524 0.25014 0.25027 0.25084 0.25895 Eigenvalues --- 0.26282 0.27580 0.28222 0.31001 0.33986 Eigenvalues --- 0.34044 0.34195 0.34232 0.34316 0.34360 Eigenvalues --- 0.38334 0.38732 0.39372 0.39902 0.41354 Eigenvalues --- 0.41954 0.43205 0.44071 0.44641 0.47755 Eigenvalues --- 0.48711 0.50244 0.50948 0.51164 0.51728 Eigenvalues --- 0.52202 0.53139 0.54978 0.55479 0.57281 Eigenvalues --- 0.61139 0.62200 0.62498 0.65284 0.76200 Eigenvalues --- 0.76909 0.77187 0.80542 0.93403 0.93740 Eigenvalues --- 0.99281 0.99492 0.99757 1.01377 1.06508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.81288 -0.81288 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.04845868 RMS(Int)= 0.00190417 Iteration 2 RMS(Cart)= 0.00216095 RMS(Int)= 0.00004549 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00004516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004516 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52851 -0.00014 0.00034 -0.00005 0.00030 2.52881 R2 2.53038 0.00016 0.00004 0.00016 0.00020 2.53058 R3 2.05496 0.00012 -0.00036 0.00001 -0.00035 2.05461 R4 2.48131 -0.00037 0.00090 -0.00004 0.00085 2.48217 R5 2.61557 0.00055 -0.00064 0.00024 -0.00039 2.61518 R6 2.03994 0.00019 -0.00040 0.00006 -0.00034 2.03960 R7 2.87968 0.00015 0.00036 0.00057 0.00093 2.88061 R8 2.73028 0.00001 0.00102 0.00082 0.00184 2.73212 R9 2.07342 0.00000 -0.00008 -0.00006 -0.00014 2.07329 R10 2.06646 -0.00003 -0.00021 -0.00036 -0.00056 2.06590 R11 2.66707 0.00005 0.00031 0.00020 0.00051 2.66758 R12 2.64103 -0.00011 -0.00007 0.00014 0.00007 2.64111 R13 2.61045 0.00035 -0.00092 -0.00036 -0.00128 2.60917 R14 2.55122 0.00026 -0.00014 0.00028 0.00013 2.55136 R15 2.54789 0.00007 0.00006 -0.00013 -0.00007 2.54782 R16 2.54323 0.00041 -0.00010 0.00046 0.00035 2.54358 R17 2.60337 0.00069 -0.00180 -0.00002 -0.00181 2.60156 R18 2.91846 -0.00063 -0.00156 -0.00146 -0.00302 2.91543 R19 2.71898 0.00035 0.00034 0.00096 0.00129 2.72027 R20 2.07205 -0.00004 -0.00009 -0.00006 -0.00015 2.07189 R21 2.89869 0.00080 -0.00157 0.00098 -0.00059 2.89811 R22 2.67212 0.00073 0.00083 0.00163 0.00246 2.67458 R23 2.07841 -0.00007 -0.00012 -0.00022 -0.00034 2.07807 R24 2.92838 0.00066 0.00127 0.00006 0.00135 2.92973 R25 2.63031 -0.00064 -0.00101 -0.00246 -0.00346 2.62685 R26 2.08654 -0.00006 0.00145 0.00087 0.00232 2.08886 R27 2.77741 -0.00063 0.00004 -0.00079 -0.00075 2.77666 R28 2.67253 0.00041 0.00027 0.00061 0.00088 2.67342 R29 2.07070 0.00023 -0.00049 -0.00013 -0.00062 2.07008 R30 1.90559 0.00003 -0.00037 -0.00006 -0.00043 1.90516 R31 1.90501 0.00004 -0.00036 -0.00007 -0.00042 1.90459 R32 1.83261 0.00003 0.00004 0.00011 0.00015 1.83276 R33 1.86271 0.00011 0.00021 -0.00011 0.00010 1.86281 R34 3.03307 -0.00205 -0.00065 -0.00194 -0.00259 3.03047 R35 1.83663 -0.00014 -0.00082 -0.00052 -0.00134 1.83529 R36 3.05959 -0.00261 0.00001 -0.00175 -0.00174 3.05785 R37 1.83702 0.00010 -0.00110 -0.00050 -0.00159 1.83543 R38 3.03233 -0.00235 0.00049 -0.00118 -0.00069 3.03165 R39 1.83688 0.00008 -0.00097 -0.00047 -0.00144 1.83543 R40 2.77612 0.00000 0.00016 0.00024 0.00040 2.77652 R41 2.78812 0.00012 0.00036 0.00056 0.00091 2.78904 R42 3.03036 -0.00203 -0.00018 -0.00170 -0.00188 3.02848 R43 3.09334 0.00103 0.00133 0.00227 0.00360 3.09694 R44 3.08909 0.00142 -0.00083 0.00095 0.00012 3.08922 A1 2.24411 -0.00034 -0.00031 -0.00029 -0.00060 2.24350 A2 2.01834 0.00010 0.00013 -0.00019 -0.00006 2.01828 A3 2.02073 0.00025 0.00019 0.00048 0.00067 2.02140 A4 1.98605 0.00008 -0.00093 0.00000 -0.00095 1.98510 A5 2.19519 0.00003 0.00039 0.00014 0.00052 2.19571 A6 2.10194 -0.00011 0.00057 -0.00013 0.00042 2.10236 A7 1.87707 0.00015 -0.00038 0.00007 -0.00031 1.87675 A8 1.92105 0.00004 -0.00081 0.00026 -0.00055 1.92050 A9 1.95254 -0.00009 0.00119 0.00002 0.00121 1.95376 A10 1.89816 -0.00011 0.00017 -0.00013 0.00004 1.89820 A11 1.90874 -0.00002 -0.00033 -0.00061 -0.00093 1.90781 A12 1.90540 0.00002 0.00013 0.00036 0.00049 1.90589 A13 2.02500 0.00001 -0.00082 -0.00018 -0.00101 2.02400 A14 2.31604 0.00011 0.00132 0.00040 0.00172 2.31776 A15 1.94214 -0.00012 -0.00048 -0.00023 -0.00072 1.94141 A16 2.13266 -0.00001 -0.00006 -0.00007 -0.00013 2.13254 A17 2.07695 0.00017 -0.00009 0.00031 0.00022 2.07717 A18 2.07356 -0.00016 0.00014 -0.00023 -0.00009 2.07347 A19 2.20332 -0.00031 0.00128 -0.00025 0.00102 2.20434 A20 1.83552 0.00014 0.00039 0.00029 0.00068 1.83621 A21 2.24426 0.00017 -0.00167 -0.00010 -0.00178 2.24248 A22 1.98827 0.00018 -0.00020 -0.00014 -0.00031 1.98795 A23 1.94170 -0.00031 0.00241 0.00054 0.00296 1.94466 A24 1.88792 0.00001 -0.00183 -0.00222 -0.00407 1.88386 A25 1.83729 0.00012 -0.00282 0.00084 -0.00203 1.83527 A26 1.94083 -0.00016 0.00366 0.00192 0.00558 1.94642 A27 1.86423 0.00015 -0.00118 -0.00086 -0.00202 1.86220 A28 1.76444 0.00018 -0.00122 0.00275 0.00148 1.76592 A29 1.94339 -0.00014 -0.00059 -0.00161 -0.00219 1.94119 A30 1.96944 -0.00005 0.00215 0.00012 0.00228 1.97173 A31 1.87965 0.00022 -0.00204 0.00041 -0.00162 1.87803 A32 1.94980 -0.00009 0.00173 0.00052 0.00226 1.95207 A33 1.94759 -0.00008 -0.00027 -0.00175 -0.00202 1.94557 A34 1.75925 -0.00013 -0.00136 0.00136 -0.00003 1.75923 A35 1.96706 0.00038 -0.00230 0.00021 -0.00209 1.96498 A36 1.87869 0.00001 -0.00118 0.00116 -0.00002 1.87867 A37 2.01089 -0.00003 0.00487 0.00027 0.00515 2.01604 A38 1.87619 0.00014 -0.00159 -0.00213 -0.00373 1.87246 A39 1.95739 -0.00034 0.00104 -0.00068 0.00035 1.95774 A40 1.97090 0.00059 -0.00012 0.00234 0.00223 1.97313 A41 1.86801 -0.00026 -0.00016 -0.00027 -0.00045 1.86755 A42 1.91266 0.00016 0.00139 0.00051 0.00191 1.91457 A43 1.88939 -0.00002 -0.00002 0.00017 0.00016 1.88956 A44 1.89850 -0.00040 -0.00076 -0.00172 -0.00248 1.89601 A45 1.92413 -0.00007 -0.00034 -0.00108 -0.00142 1.92271 A46 2.08121 -0.00001 -0.00019 -0.00040 -0.00095 2.08026 A47 2.09842 -0.00001 -0.00064 -0.00073 -0.00173 2.09669 A48 2.09979 0.00001 -0.00068 -0.00064 -0.00169 2.09810 A49 2.06702 0.00009 0.00052 0.00007 0.00059 2.06761 A50 1.94994 0.00039 -0.00059 0.00033 -0.00026 1.94969 A51 1.81317 0.00023 0.00041 0.00024 0.00063 1.81380 A52 1.84790 -0.00032 0.00064 -0.00031 0.00030 1.84820 A53 2.22825 -0.00040 0.00476 0.00067 0.00538 2.23363 A54 2.20473 0.00070 -0.00551 -0.00135 -0.00691 2.19782 A55 1.89043 -0.00023 0.00005 0.00039 0.00044 1.89087 A56 1.84896 -0.00097 0.00528 -0.00191 0.00337 1.85233 A57 1.98116 0.00009 0.00001 0.00094 0.00096 1.98212 A58 1.91599 0.00028 0.00063 0.00240 0.00303 1.91902 A59 1.91977 0.00013 -0.00192 -0.00092 -0.00284 1.91693 A60 1.92326 0.00015 -0.00083 0.00150 0.00058 1.92384 A61 2.07568 0.00034 -0.00228 -0.00064 -0.00292 2.07276 A62 2.18049 -0.00171 -0.01663 -0.01662 -0.03325 2.14724 A63 1.82698 -0.00013 -0.00439 -0.00455 -0.00893 1.81805 A64 2.01050 -0.00028 0.00431 0.00297 0.00727 2.01777 A65 1.74489 0.00040 -0.00019 0.00070 0.00054 1.74542 A66 2.03104 0.00015 -0.00028 0.00089 0.00063 2.03167 A67 1.76784 0.00003 0.00693 0.00572 0.01267 1.78051 A68 2.04237 -0.00011 -0.00618 -0.00557 -0.01174 2.03063 A69 2.04734 0.00008 -0.00222 -0.00106 -0.00325 2.04409 A70 1.77253 -0.00022 -0.00273 -0.00327 -0.00601 1.76653 A71 1.78365 0.00029 0.00766 0.00685 0.01453 1.79818 A72 2.05103 -0.00003 0.00298 0.00297 0.00594 2.05697 A73 2.01439 -0.00040 -0.00467 -0.00533 -0.00999 2.00440 A74 1.74816 0.00036 -0.00005 0.00072 0.00069 1.74885 D1 0.00490 -0.00012 -0.00115 0.00274 0.00159 0.00649 D2 -3.13662 0.00001 0.00310 -0.00262 0.00048 -3.13614 D3 0.00086 0.00006 0.00163 -0.00185 -0.00022 0.00064 D4 -3.14081 -0.00008 -0.00262 0.00351 0.00089 -3.13992 D5 -0.00028 0.00038 -0.00574 0.01593 0.01020 0.00993 D6 -3.14102 0.00001 0.00180 0.00248 0.00430 -3.13672 D7 -0.00080 -0.00041 0.00621 -0.01547 -0.00926 -0.01006 D8 -3.07250 -0.00006 0.00813 -0.00046 0.00775 -3.06475 D9 3.13999 -0.00006 -0.00087 -0.00281 -0.00371 3.13629 D10 0.06829 0.00028 0.00104 0.01220 0.01330 0.08159 D11 -3.06175 0.00003 -0.00285 -0.00783 -0.01069 -3.07245 D12 1.14814 -0.00003 -0.00080 -0.00921 -0.00999 1.13816 D13 -0.89420 -0.00004 0.00037 -0.00712 -0.00675 -0.90095 D14 -0.99649 0.00001 -0.00331 -0.00780 -0.01113 -1.00762 D15 -3.06978 -0.00004 -0.00126 -0.00918 -0.01043 -3.08021 D16 1.17106 -0.00006 -0.00009 -0.00710 -0.00719 1.16387 D17 1.12513 0.00001 -0.00291 -0.00714 -0.01006 1.11507 D18 -0.94815 -0.00005 -0.00086 -0.00852 -0.00936 -0.95751 D19 -2.99050 -0.00006 0.00031 -0.00643 -0.00613 -2.99662 D20 -2.82653 0.00004 0.00234 0.00250 0.00484 -2.82169 D21 1.37669 -0.00004 0.00342 0.00223 0.00565 1.38234 D22 -0.70270 0.00001 0.00336 0.00222 0.00558 -0.69712 D23 3.13652 0.00004 -0.00279 -0.00049 -0.00327 3.13324 D24 -0.00101 0.00007 -0.00143 -0.00173 -0.00317 -0.00418 D25 -0.00984 -0.00007 -0.00064 -0.00491 -0.00556 -0.01540 D26 3.13582 -0.00005 0.00072 -0.00616 -0.00545 3.13037 D27 0.00750 -0.00014 0.00219 0.00273 0.00494 0.01243 D28 3.13607 -0.00012 0.00218 -0.00190 0.00027 3.13635 D29 -3.13034 -0.00005 0.00049 0.00622 0.00673 -3.12361 D30 -0.00176 -0.00003 0.00047 0.00159 0.00206 0.00030 D31 -3.13573 -0.00010 0.00105 -0.00624 -0.00519 -3.14092 D32 0.00127 -0.00021 0.00313 -0.01051 -0.00739 -0.00612 D33 3.09967 -0.00005 -0.01149 -0.01165 -0.02312 3.07655 D34 0.05088 0.00008 0.01024 0.01023 0.02045 0.07133 D35 -0.04598 -0.00008 -0.01284 -0.01040 -0.02322 -0.06920 D36 -3.09477 0.00006 0.00889 0.01147 0.02034 -3.07443 D37 -0.00448 0.00005 0.00097 -0.00066 0.00031 -0.00417 D38 3.14104 0.00007 0.00228 -0.00187 0.00041 3.14145 D39 -0.00727 0.00008 -0.00216 -0.00104 -0.00322 -0.01049 D40 -3.13279 0.00005 -0.00217 0.00467 0.00250 -3.13029 D41 0.00149 0.00024 -0.00372 0.00763 0.00391 0.00540 D42 3.07442 -0.00016 -0.00508 -0.00701 -0.01202 3.06241 D43 3.12965 0.00027 -0.00370 0.00285 -0.00086 3.12879 D44 -0.08060 -0.00013 -0.00507 -0.01179 -0.01679 -0.09739 D45 -1.52354 0.00009 0.01273 -0.00985 0.00287 -1.52067 D46 2.76726 -0.00020 0.01592 -0.01111 0.00481 2.77207 D47 0.56133 0.00007 0.01504 -0.00755 0.00750 0.56882 D48 0.60834 -0.00010 0.01365 -0.00868 0.00497 0.61331 D49 -1.38405 -0.00039 0.01684 -0.00993 0.00691 -1.37714 D50 2.69320 -0.00013 0.01597 -0.00637 0.00959 2.70280 D51 2.62084 0.00007 0.01247 -0.00830 0.00416 2.62500 D52 0.62845 -0.00022 0.01566 -0.00955 0.00610 0.63455 D53 -1.57748 0.00004 0.01479 -0.00599 0.00879 -1.56869 D54 1.86563 0.00023 -0.01660 0.00790 -0.00870 1.85693 D55 -0.29608 0.00012 -0.01594 0.00720 -0.00874 -0.30482 D56 -2.36082 0.00017 -0.01820 0.00500 -0.01319 -2.37401 D57 -0.66203 0.00001 -0.00637 0.00631 -0.00005 -0.66208 D58 -2.81511 -0.00006 -0.01018 0.00503 -0.00514 -2.82025 D59 1.30055 0.00011 -0.00910 0.00492 -0.00418 1.29638 D60 1.37772 0.00002 -0.00837 0.00592 -0.00245 1.37528 D61 -0.77536 -0.00005 -0.01218 0.00465 -0.00753 -0.78289 D62 -2.94288 0.00012 -0.01110 0.00454 -0.00657 -2.94945 D63 -2.76091 0.00001 -0.00898 0.00434 -0.00463 -2.76554 D64 1.36919 -0.00007 -0.01280 0.00307 -0.00972 1.35947 D65 -0.79833 0.00011 -0.01172 0.00296 -0.00876 -0.80708 D66 -1.14237 -0.00004 0.02440 0.01065 0.03504 -1.10733 D67 -3.06176 -0.00030 0.02721 0.00798 0.03521 -3.02655 D68 1.07552 -0.00028 0.02660 0.00816 0.03476 1.11028 D69 2.59515 0.00005 -0.00349 -0.00168 -0.00517 2.58998 D70 0.51773 -0.00010 -0.00328 -0.00309 -0.00638 0.51136 D71 -1.56872 0.00005 -0.00355 -0.00193 -0.00548 -1.57420 D72 -1.56554 0.00042 -0.00470 -0.00038 -0.00508 -1.57062 D73 2.64023 0.00027 -0.00449 -0.00179 -0.00629 2.63394 D74 0.55377 0.00042 -0.00476 -0.00063 -0.00538 0.54839 D75 0.63065 0.00005 -0.00107 -0.00281 -0.00388 0.62677 D76 -1.44676 -0.00010 -0.00086 -0.00422 -0.00509 -1.45185 D77 2.74997 0.00005 -0.00113 -0.00306 -0.00419 2.74578 D78 3.09299 0.00024 -0.03261 -0.03065 -0.06327 3.02972 D79 1.08710 0.00015 -0.03252 -0.03274 -0.06525 1.02186 D80 -1.06667 0.00027 -0.03508 -0.02948 -0.06458 -1.13124 D81 -2.35909 -0.00013 0.02878 0.00068 0.02947 -2.32962 D82 0.86597 0.00033 0.03072 0.01854 0.04927 0.91524 D83 -0.29411 -0.00011 0.02849 0.00188 0.03035 -0.26376 D84 2.93095 0.00035 0.03043 0.01974 0.05016 2.98110 D85 1.79679 -0.00044 0.02762 -0.00030 0.02732 1.82411 D86 -1.26134 0.00002 0.02957 0.01755 0.04712 -1.21422 D87 -0.14230 -0.00016 0.01220 -0.00282 0.00939 -0.13291 D88 -2.27168 -0.00070 0.01246 -0.00556 0.00690 -2.26479 D89 1.93676 -0.00016 0.01359 -0.00296 0.01063 1.94739 D90 -0.89381 -0.00004 -0.01238 -0.00987 -0.02225 -0.91606 D91 3.13620 0.00007 -0.01152 -0.00944 -0.02097 3.11524 D92 0.93127 0.00008 -0.00616 -0.00470 -0.01086 0.92041 D93 -2.22530 -0.00026 -0.06966 -0.06698 -0.13667 -2.36196 D94 0.01552 -0.00063 -0.06781 -0.06620 -0.13402 -0.11851 D95 2.25000 -0.00066 -0.07050 -0.06831 -0.13877 2.11122 D96 0.15165 -0.00044 -0.06301 -0.06013 -0.12313 0.02852 D97 -2.10877 -0.00027 -0.06312 -0.06057 -0.12372 -2.23249 D98 2.37313 -0.00067 -0.06435 -0.06223 -0.12656 2.24657 D99 2.93989 0.00025 -0.00662 -0.00149 -0.00811 2.93178 D100 0.68179 0.00035 -0.00346 0.00061 -0.00284 0.67895 D101 -1.51390 0.00060 0.00075 0.00509 0.00584 -1.50806 D102 2.91230 -0.00026 0.01812 0.00872 0.02684 2.93914 D103 -1.49805 -0.00028 0.01517 0.00554 0.02074 -1.47731 D104 0.72909 -0.00014 0.01638 0.00766 0.02400 0.75309 D105 -1.53087 -0.00042 0.01813 0.00696 0.02511 -1.50576 D106 0.71160 -0.00035 0.01821 0.00744 0.02563 0.73723 D107 2.93193 -0.00035 0.01917 0.00856 0.02773 2.95966 Item Value Threshold Converged? Maximum Force 0.002606 0.002500 NO RMS Force 0.000430 0.001667 YES Maximum Displacement 0.234308 0.010000 NO RMS Displacement 0.048149 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360124 0.000000 3 C 6.890197 4.220525 0.000000 4 C 2.671351 2.122365 5.763025 0.000000 5 C 2.308329 3.520349 7.024620 1.411625 0.000000 6 C 2.222255 2.203164 5.060980 1.397613 2.381944 7 C 6.464636 3.998056 1.524356 5.553101 6.854098 8 C 5.950457 4.645142 2.570898 5.714685 6.853138 9 C 4.419131 3.733584 3.167987 4.373953 5.411292 10 C 4.390991 2.564502 3.319077 3.636232 4.876317 11 N 3.538151 4.287660 7.972591 2.417821 1.350121 12 N 1.338187 4.436345 7.504882 2.378367 1.348250 13 N 1.339126 3.522974 5.710853 2.447938 2.818597 14 N 4.030242 1.313505 5.333470 1.380711 2.558800 15 N 3.559498 1.383893 3.954203 2.204084 3.520891 16 O 6.461204 5.403595 3.775642 6.441802 7.552825 17 O 4.024843 4.650664 4.505916 4.782296 5.560187 18 O 11.890004 8.881555 5.488922 10.442559 11.578633 19 O 10.163459 7.713984 4.748567 8.889234 9.847794 20 O 9.231423 5.261166 3.846758 7.132617 8.390820 21 O 11.191212 7.907984 5.671328 9.365845 10.408121 22 O 7.648023 4.536252 3.108390 5.868642 6.941514 23 O 5.695200 2.793996 2.449210 4.482923 5.842808 24 O 7.756342 4.346030 1.445777 6.182819 7.509184 25 O 9.622957 6.413187 3.261252 8.053341 9.251665 26 P 10.689088 7.643022 4.727752 9.115353 10.203150 27 P 8.361209 4.877616 2.624545 6.569913 7.793757 28 H 1.087251 5.393947 7.592647 3.758304 3.270745 29 H 5.418193 1.079309 3.858826 3.177072 4.553748 30 H 7.608788 5.284402 1.097135 6.711098 7.914263 31 H 6.156583 3.749983 1.093227 5.038843 6.217582 32 H 7.438465 4.760621 2.134287 6.465582 7.801977 33 H 6.461136 5.448621 2.701019 6.401823 7.462721 34 H 4.285141 3.619617 2.911992 4.120092 5.098825 35 H 4.515494 3.157355 4.243255 4.033601 5.178368 36 H 3.841392 5.272837 8.853543 3.320829 2.041299 37 H 4.353524 4.101893 7.881070 2.628909 2.050554 38 H 7.416761 6.053790 3.895773 7.268523 8.430710 39 H 3.057752 4.364387 5.030770 4.101257 4.726973 40 H 11.701491 8.896118 5.189871 10.433976 11.579496 41 H 10.135579 7.777623 5.274647 8.808454 9.675381 42 H 9.151481 5.133329 4.446802 6.896786 8.085330 6 7 8 9 10 6 C 0.000000 7 C 4.626765 0.000000 8 C 4.528559 1.542781 0.000000 9 C 3.107624 2.376895 1.533613 0.000000 10 C 2.535349 2.341331 2.376191 1.550345 0.000000 11 N 3.643956 7.926922 8.067569 6.669727 6.047435 12 N 2.678602 7.229070 6.935292 5.413978 5.165799 13 N 1.346005 5.168654 4.654949 3.131844 3.081384 14 N 2.292930 5.249454 5.781805 4.686692 3.674047 15 N 1.376688 3.437007 3.659120 2.519232 1.469346 16 O 5.175576 2.442159 1.415328 2.380750 2.900451 17 O 3.398007 3.636613 2.433458 1.390067 2.488406 18 O 10.143083 6.792777 7.747991 8.559055 8.766916 19 O 8.671840 6.256090 6.996766 7.429550 7.805144 20 O 7.139730 4.777272 6.234539 6.586256 6.002367 21 O 9.411601 7.069551 8.220203 8.635215 8.548805 22 O 5.871284 4.433194 5.481491 5.465979 5.304329 23 O 3.661339 1.439504 2.369259 2.384890 1.414710 24 O 5.733325 2.396157 3.801527 4.363620 4.076990 25 O 7.761745 4.606656 5.743370 6.391067 6.407223 26 P 8.949891 6.157518 7.184048 7.747287 7.856120 27 P 6.403091 3.889040 5.171047 5.518042 5.260968 28 H 3.210619 7.116855 6.398168 4.900479 5.103875 29 H 3.226343 3.704762 4.677271 4.097698 2.845540 30 H 5.940587 2.161800 2.806575 3.691701 4.172456 31 H 4.424181 2.182709 2.881285 2.960444 3.204560 32 H 5.566124 1.096398 2.196204 3.316708 3.147264 33 H 5.233022 2.216681 1.099668 2.194609 3.352597 34 H 3.021483 2.689834 2.145051 1.105377 2.154937 35 H 2.900706 3.024509 2.865969 2.179076 1.095439 36 H 4.422897 8.817335 8.862309 7.419180 6.903343 37 H 4.001762 7.926255 8.256541 6.953485 6.196009 38 H 6.049962 2.631654 1.951292 3.229408 3.661889 39 H 2.731245 4.256247 3.262278 1.914527 2.628373 40 H 10.009390 6.431860 7.256212 8.168582 8.506937 41 H 8.723082 6.798679 7.534147 7.794526 8.128576 42 H 7.093068 5.370424 6.797667 6.955773 6.280660 11 12 13 14 15 11 N 0.000000 12 N 2.322615 0.000000 13 N 4.167868 2.411891 0.000000 14 N 3.071628 3.718482 3.589611 0.000000 15 N 4.621637 4.033943 2.452206 2.259189 0.000000 16 O 8.809997 7.540904 5.158392 6.564322 4.348350 17 O 6.895684 5.232732 2.855776 5.416277 3.289899 18 O 12.168711 12.250674 10.896270 9.698344 9.124433 19 O 10.394756 10.442818 9.339771 8.323938 7.904173 20 O 8.832613 9.357614 8.256991 6.037424 5.988583 21 O 10.744216 11.274029 10.359967 8.458285 8.493213 22 O 7.430704 7.760756 6.828300 5.091653 5.041275 23 O 6.873452 6.338137 4.420653 4.092907 2.337363 24 O 8.294318 8.199764 6.613288 5.440477 4.507148 25 O 9.882447 9.967960 8.599898 7.278987 6.693906 26 P 10.712544 10.937117 9.774954 8.343034 8.001322 27 P 8.378625 8.606362 7.373219 5.704052 5.327661 28 H 4.378781 2.057173 2.059988 5.116536 4.479484 29 H 5.203475 5.512656 4.504294 2.132833 2.143426 30 H 8.887637 8.298367 6.440798 6.364742 4.920315 31 H 7.136591 6.694273 5.079968 4.699581 3.496366 32 H 8.850111 8.209385 6.122076 6.056777 4.314548 33 H 8.671487 7.470250 5.242905 6.519423 4.486537 34 H 6.293502 5.154100 3.136157 4.430157 2.579359 35 H 6.368155 5.359753 3.239218 4.174641 2.094642 36 H 1.008166 2.510506 4.719321 4.075022 5.512503 37 H 1.007865 3.238644 4.776440 2.795984 4.730179 38 H 9.661356 8.474493 6.106292 7.274165 5.119554 39 H 6.074431 4.296628 1.944590 4.925768 2.996268 40 H 12.264024 12.161943 10.668730 9.782918 8.992658 41 H 10.117210 10.304178 9.415872 8.242911 8.056961 42 H 8.389151 9.138531 8.279342 5.723553 6.038525 16 17 18 19 20 16 O 0.000000 17 O 2.690714 0.000000 18 O 8.767461 9.803052 0.000000 19 O 8.265275 8.601580 2.541711 0.000000 20 O 7.187213 7.974281 4.561247 4.604811 0.000000 21 O 9.387041 9.959768 2.601416 2.625228 3.445963 22 O 6.764277 6.769579 4.760967 3.361816 2.628784 23 O 2.979486 3.596945 7.703637 7.053989 4.824240 24 O 4.804630 5.741548 4.886656 4.552266 2.478322 25 O 6.835738 7.717036 2.484090 2.531451 2.535452 26 P 8.341230 9.033989 1.603656 1.618142 3.521595 27 P 6.305270 6.893420 4.062095 3.492323 1.604279 28 H 6.805322 4.219808 12.608312 10.839549 10.174190 29 H 5.420562 5.191280 8.239129 7.324365 4.363328 30 H 3.965727 4.895265 4.959191 4.326212 4.350574 31 H 4.234493 4.274865 5.835792 4.612577 4.094088 32 H 2.579141 4.440933 6.699339 6.579350 4.798443 33 H 2.086122 2.876349 7.367809 6.552091 6.529152 34 H 3.315703 2.076973 8.059121 6.669208 6.260763 35 H 2.850063 2.602070 9.679121 8.844233 6.813671 36 H 9.591458 7.519635 12.999410 11.129324 9.778292 37 H 9.046795 7.356431 11.811233 10.113150 8.301439 38 H 0.969853 3.632578 8.463208 8.228122 7.160065 39 H 3.577836 0.985757 10.349905 8.994910 8.263534 40 H 8.229954 9.353903 0.971193 2.693604 4.951470 41 H 8.856556 8.950249 3.279561 0.971266 4.870185 42 H 7.790979 8.326069 5.160034 4.941136 0.971269 21 22 23 24 25 21 O 0.000000 22 O 3.554284 0.000000 23 O 7.551985 4.594211 0.000000 24 O 4.790460 2.637596 2.885350 0.000000 25 O 2.642297 2.622599 5.332695 2.483696 0.000000 26 P 1.469270 3.296543 6.871400 4.067530 1.638829 27 P 3.332165 1.475895 4.223719 1.602601 1.634743 28 H 12.033950 8.515647 6.465450 8.570650 10.405399 29 H 7.259799 4.109274 2.515025 3.662942 5.761674 30 H 5.599998 3.568773 3.391296 2.077063 3.081881 31 H 5.687694 2.649281 2.702684 2.081032 3.591199 32 H 7.200316 4.991622 2.044783 2.545877 4.657950 33 H 8.073077 5.555640 3.319168 4.066433 5.598161 34 H 7.998322 4.754744 2.803700 4.154475 5.922096 35 H 9.525929 6.343862 2.066340 4.930816 7.334747 36 H 11.552712 8.272868 7.800480 9.230944 10.758052 37 H 10.234285 7.050997 6.836561 8.029857 9.535935 38 H 9.300781 6.982735 3.412773 4.797142 6.686736 39 H 10.286735 6.940611 3.941193 6.189575 8.187425 40 H 3.436168 4.985050 7.480333 4.791944 2.615465 41 H 2.637210 3.362073 7.461123 5.063797 3.186881 42 H 3.563356 2.637230 5.219355 3.180122 3.239201 26 27 28 29 30 26 P 0.000000 27 P 2.877247 0.000000 28 H 11.458397 9.225522 0.000000 29 H 7.046546 4.200467 6.435268 0.000000 30 H 4.439337 3.018183 8.217966 4.954638 0.000000 31 H 4.846596 2.731945 6.877812 3.594673 1.785424 32 H 6.269511 4.143752 8.080397 4.292727 2.511509 33 H 6.912270 5.290845 6.817854 5.493611 2.518821 34 H 7.138130 5.044831 4.817790 4.039220 3.410798 35 H 8.834392 6.207496 5.136967 3.447746 5.041606 36 H 11.529503 9.284263 4.490294 6.205135 9.731735 37 H 10.321783 7.992011 5.271597 4.876928 8.834473 38 H 8.203160 6.340705 7.772423 5.924247 3.917884 39 H 9.459358 7.224085 3.252178 5.078496 5.537567 40 H 2.181822 4.244249 12.362000 8.300402 4.501096 41 H 2.152751 3.832941 10.827083 7.444915 4.987557 42 H 3.950163 2.138770 10.135996 4.266730 5.047827 31 32 33 34 35 31 H 0.000000 32 H 3.060215 0.000000 33 H 2.971045 2.774475 0.000000 34 H 2.358450 3.757097 2.419186 0.000000 35 H 4.258069 3.580518 3.915024 3.039709 0.000000 36 H 7.981000 9.764875 9.421881 7.021668 7.190507 37 H 7.071406 8.801943 8.885186 6.552596 6.575958 38 H 4.559259 2.384490 2.358944 4.058677 3.632631 39 H 4.634607 5.131486 3.748164 2.334619 2.702546 40 H 5.609521 6.310362 6.784548 7.711710 9.393829 41 H 4.965749 7.218179 7.130790 6.949586 9.196966 42 H 4.493199 5.510808 7.137962 6.562718 7.101828 36 37 38 39 40 36 H 0.000000 37 H 1.747801 0.000000 38 H 10.469836 9.844667 0.000000 39 H 6.645301 6.611059 4.539002 0.000000 40 H 13.090595 11.979109 7.880211 9.964006 0.000000 41 H 10.807843 9.804707 8.901394 9.249847 3.582306 42 H 9.318233 7.778346 7.854384 8.508592 5.646263 41 42 41 H 0.000000 42 H 5.021636 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.440177 -0.469493 1.386501 2 6 0 -2.127261 -0.970519 -1.403525 3 6 0 1.056312 1.392467 0.043537 4 6 0 -3.788323 -1.708883 -0.308023 5 6 0 -4.836323 -2.421900 0.313257 6 6 0 -3.694146 -0.352798 0.016764 7 6 0 0.038966 2.301190 -0.636822 8 6 0 -0.816092 3.128073 0.345681 9 6 0 -1.961513 2.151074 0.638003 10 6 0 -2.161798 1.511712 -0.760093 11 7 0 -5.048526 -3.735073 0.082236 12 7 0 -5.656730 -1.770870 1.162297 13 7 0 -4.492405 0.320486 0.866001 14 7 0 -2.797215 -2.080809 -1.194441 15 7 0 -2.612186 0.114626 -0.694677 16 8 0 -1.373412 4.263110 -0.290119 17 8 0 -3.078318 2.782498 1.173106 18 8 0 6.402566 0.335597 0.698411 19 8 0 4.685366 -0.772516 2.209571 20 8 0 3.086791 -1.074795 -2.098267 21 8 0 5.562789 -2.050408 0.090858 22 8 0 2.049353 -1.544228 0.271092 23 8 0 -0.907077 1.542940 -1.412860 24 8 0 1.838398 0.759985 -0.995009 25 8 0 4.053126 0.111674 -0.076632 26 15 0 5.222068 -0.749717 0.683198 27 15 0 2.672165 -0.560784 -0.636217 28 1 0 -6.125273 0.008359 2.082500 29 1 0 -1.271106 -0.862195 -2.051733 30 1 0 1.726311 1.986589 0.677435 31 1 0 0.574039 0.623002 0.652209 32 1 0 0.579131 2.945471 -1.340535 33 1 0 -0.271607 3.405573 1.259901 34 1 0 -1.567628 1.363352 1.305992 35 1 0 -2.897782 2.090459 -1.328745 36 1 0 -5.774579 -4.213100 0.592858 37 1 0 -4.413594 -4.254900 -0.502942 38 1 0 -0.647954 4.840834 -0.573950 39 1 0 -3.783079 2.095208 1.224680 40 1 0 6.138693 1.191094 1.074855 41 1 0 4.559536 -1.689815 2.502980 42 1 0 2.836294 -2.007340 -2.203020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2734060 0.0797068 0.0685906 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3061.0636796143 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94661276 A.U. after 12 cycles Convg = 0.5869D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002787939 RMS 0.000516611 Step number 20 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 3.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00254 0.00348 0.00522 0.01040 Eigenvalues --- 0.01324 0.01875 0.01978 0.02111 0.02201 Eigenvalues --- 0.02232 0.02343 0.02368 0.02441 0.02450 Eigenvalues --- 0.02817 0.02899 0.02972 0.03258 0.03391 Eigenvalues --- 0.04000 0.04183 0.04485 0.05078 0.05304 Eigenvalues --- 0.05318 0.05345 0.05413 0.05501 0.05507 Eigenvalues --- 0.05575 0.05581 0.05683 0.05985 0.06238 Eigenvalues --- 0.06468 0.07551 0.07742 0.09902 0.10431 Eigenvalues --- 0.11606 0.13722 0.13856 0.13968 0.14074 Eigenvalues --- 0.14367 0.14615 0.15193 0.15982 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16027 0.16067 Eigenvalues --- 0.16311 0.16526 0.17412 0.17651 0.17984 Eigenvalues --- 0.18810 0.20603 0.20890 0.21457 0.21765 Eigenvalues --- 0.21956 0.22123 0.23635 0.23837 0.24393 Eigenvalues --- 0.24558 0.25023 0.25044 0.25076 0.25958 Eigenvalues --- 0.26289 0.27520 0.28345 0.30771 0.33995 Eigenvalues --- 0.34042 0.34198 0.34232 0.34315 0.34495 Eigenvalues --- 0.38014 0.38788 0.39361 0.39869 0.41341 Eigenvalues --- 0.42529 0.43223 0.44064 0.44643 0.47477 Eigenvalues --- 0.48801 0.50336 0.50961 0.51166 0.51779 Eigenvalues --- 0.52180 0.53148 0.54790 0.55481 0.57425 Eigenvalues --- 0.61139 0.61794 0.62503 0.65294 0.76829 Eigenvalues --- 0.77166 0.79468 0.81026 0.93480 0.93794 Eigenvalues --- 0.99279 0.99425 0.99751 1.00656 1.06273 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.934 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.76923 -0.76923 Cosine: 0.934 > 0.500 Length: 1.209 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.08554901 RMS(Int)= 0.02000257 Iteration 2 RMS(Cart)= 0.02206382 RMS(Int)= 0.00137259 Iteration 3 RMS(Cart)= 0.00131938 RMS(Int)= 0.00020960 Iteration 4 RMS(Cart)= 0.00000391 RMS(Int)= 0.00020958 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020958 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52881 -0.00000 0.00023 0.00033 0.00055 2.52936 R2 2.53058 -0.00002 0.00015 0.00017 0.00032 2.53090 R3 2.05461 0.00023 -0.00027 -0.00030 -0.00057 2.05403 R4 2.48217 -0.00046 0.00066 0.00053 0.00117 2.48334 R5 2.61518 0.00079 -0.00030 0.00041 0.00015 2.61533 R6 2.03960 0.00032 -0.00026 -0.00003 -0.00029 2.03930 R7 2.88061 -0.00006 0.00072 0.00116 0.00188 2.88249 R8 2.73212 -0.00034 0.00142 0.00214 0.00356 2.73568 R9 2.07329 -0.00003 -0.00011 -0.00037 -0.00048 2.07281 R10 2.06590 0.00015 -0.00043 -0.00045 -0.00088 2.06502 R11 2.66758 -0.00014 0.00039 0.00034 0.00074 2.66832 R12 2.64111 -0.00039 0.00006 -0.00030 -0.00025 2.64085 R13 2.60917 0.00102 -0.00099 -0.00083 -0.00188 2.60729 R14 2.55136 0.00051 0.00010 0.00069 0.00080 2.55215 R15 2.54782 0.00010 -0.00005 -0.00002 -0.00008 2.54774 R16 2.54358 0.00002 0.00027 0.00005 0.00033 2.54391 R17 2.60156 0.00053 -0.00139 -0.00152 -0.00287 2.59870 R18 2.91543 -0.00040 -0.00233 -0.00450 -0.00682 2.90861 R19 2.72027 -0.00019 0.00099 0.00145 0.00243 2.72270 R20 2.07189 0.00003 -0.00012 -0.00012 -0.00024 2.07165 R21 2.89811 0.00100 -0.00045 -0.00040 -0.00084 2.89727 R22 2.67458 0.00028 0.00189 0.00329 0.00518 2.67976 R23 2.07807 0.00007 -0.00026 -0.00036 -0.00062 2.07745 R24 2.92973 0.00030 0.00104 0.00209 0.00314 2.93286 R25 2.62685 0.00071 -0.00267 -0.00202 -0.00469 2.62216 R26 2.08886 -0.00045 0.00178 0.00234 0.00413 2.09299 R27 2.77666 -0.00113 -0.00058 -0.00175 -0.00233 2.77433 R28 2.67342 0.00007 0.00068 0.00111 0.00179 2.67520 R29 2.07008 0.00048 -0.00048 -0.00023 -0.00070 2.06938 R30 1.90516 0.00030 -0.00033 -0.00030 -0.00064 1.90452 R31 1.90459 0.00031 -0.00032 -0.00028 -0.00061 1.90398 R32 1.83276 -0.00001 0.00011 0.00010 0.00022 1.83298 R33 1.86281 -0.00001 0.00008 0.00036 0.00044 1.86325 R34 3.03047 -0.00203 -0.00200 -0.00551 -0.00751 3.02296 R35 1.83529 0.00053 -0.00103 -0.00141 -0.00244 1.83285 R36 3.05785 -0.00279 -0.00134 -0.00449 -0.00583 3.05201 R37 1.83543 0.00098 -0.00123 -0.00127 -0.00250 1.83293 R38 3.03165 -0.00234 -0.00053 -0.00264 -0.00317 3.02848 R39 1.83543 0.00086 -0.00111 -0.00124 -0.00235 1.83308 R40 2.77652 0.00025 0.00031 0.00084 0.00114 2.77766 R41 2.78904 0.00048 0.00070 0.00189 0.00259 2.79163 R42 3.02848 -0.00206 -0.00145 -0.00474 -0.00619 3.02229 R43 3.09694 0.00194 0.00277 0.00723 0.01000 3.10694 R44 3.08922 0.00274 0.00009 0.00311 0.00320 3.09242 A1 2.24350 -0.00028 -0.00047 -0.00113 -0.00160 2.24190 A2 2.01828 0.00011 -0.00005 0.00029 0.00024 2.01852 A3 2.02140 0.00016 0.00051 0.00085 0.00136 2.02276 A4 1.98510 -0.00014 -0.00073 -0.00080 -0.00147 1.98362 A5 2.19571 0.00009 0.00040 0.00053 0.00088 2.19660 A6 2.10236 0.00005 0.00032 0.00033 0.00060 2.10296 A7 1.87675 0.00004 -0.00024 -0.00159 -0.00183 1.87492 A8 1.92050 0.00005 -0.00042 0.00001 -0.00041 1.92009 A9 1.95376 -0.00016 0.00093 0.00111 0.00204 1.95580 A10 1.89820 -0.00009 0.00003 -0.00039 -0.00036 1.89784 A11 1.90781 0.00011 -0.00072 -0.00037 -0.00109 1.90672 A12 1.90589 0.00004 0.00038 0.00115 0.00153 1.90742 A13 2.02400 -0.00013 -0.00077 -0.00108 -0.00184 2.02216 A14 2.31776 0.00025 0.00132 0.00209 0.00341 2.32117 A15 1.94141 -0.00011 -0.00056 -0.00097 -0.00156 1.93986 A16 2.13254 0.00009 -0.00010 0.00001 -0.00010 2.13243 A17 2.07717 -0.00001 0.00017 0.00015 0.00031 2.07748 A18 2.07347 -0.00008 -0.00007 -0.00018 -0.00026 2.07321 A19 2.20434 0.00027 0.00079 0.00121 0.00196 2.20630 A20 1.83621 0.00010 0.00053 0.00123 0.00181 1.83801 A21 2.24248 -0.00037 -0.00137 -0.00252 -0.00394 2.23854 A22 1.98795 0.00023 -0.00024 -0.00047 -0.00070 1.98725 A23 1.94466 -0.00063 0.00228 0.00059 0.00287 1.94753 A24 1.88386 0.00033 -0.00313 -0.00300 -0.00613 1.87773 A25 1.83527 0.00033 -0.00156 -0.00150 -0.00307 1.83219 A26 1.94642 -0.00048 0.00430 0.00599 0.01030 1.95671 A27 1.86220 0.00018 -0.00155 -0.00152 -0.00306 1.85914 A28 1.76592 -0.00013 0.00114 0.00173 0.00286 1.76878 A29 1.94119 -0.00003 -0.00169 -0.00134 -0.00303 1.93817 A30 1.97173 0.00008 0.00176 0.00193 0.00366 1.97539 A31 1.87803 0.00039 -0.00125 -0.00142 -0.00266 1.87537 A32 1.95207 -0.00018 0.00174 0.00168 0.00340 1.95547 A33 1.94557 -0.00012 -0.00155 -0.00232 -0.00387 1.94171 A34 1.75923 -0.00029 -0.00002 -0.00202 -0.00205 1.75718 A35 1.96498 0.00075 -0.00160 -0.00037 -0.00198 1.96300 A36 1.87867 0.00004 -0.00002 -0.00228 -0.00231 1.87636 A37 2.01604 -0.00030 0.00396 0.00783 0.01180 2.02784 A38 1.87246 0.00036 -0.00287 -0.00264 -0.00552 1.86694 A39 1.95774 -0.00051 0.00027 -0.00118 -0.00091 1.95683 A40 1.97313 -0.00047 0.00171 0.00299 0.00470 1.97784 A41 1.86755 0.00003 -0.00035 -0.00099 -0.00135 1.86621 A42 1.91457 0.00028 0.00147 0.00302 0.00449 1.91907 A43 1.88956 0.00038 0.00012 -0.00017 -0.00005 1.88951 A44 1.89601 -0.00017 -0.00191 -0.00181 -0.00374 1.89227 A45 1.92271 -0.00004 -0.00109 -0.00323 -0.00432 1.91839 A46 2.08026 -0.00007 -0.00073 -0.00224 -0.00467 2.07559 A47 2.09669 0.00003 -0.00133 -0.00295 -0.00597 2.09072 A48 2.09810 0.00002 -0.00130 -0.00291 -0.00595 2.09215 A49 2.06761 0.00016 0.00046 0.00087 0.00132 2.06893 A50 1.94969 -0.00001 -0.00020 -0.00000 -0.00018 1.94950 A51 1.81380 0.00020 0.00049 0.00088 0.00133 1.81513 A52 1.84820 -0.00005 0.00023 -0.00020 -0.00010 1.84810 A53 2.23363 0.00043 0.00414 0.00471 0.00846 2.24208 A54 2.19782 -0.00040 -0.00531 -0.00662 -0.01220 2.18562 A55 1.89087 -0.00044 0.00034 -0.00068 -0.00034 1.89053 A56 1.85233 -0.00061 0.00259 0.00861 0.01120 1.86354 A57 1.98212 0.00021 0.00074 0.00221 0.00295 1.98507 A58 1.91902 0.00035 0.00233 0.00566 0.00799 1.92702 A59 1.91693 0.00038 -0.00218 -0.00215 -0.00434 1.91259 A60 1.92384 -0.00003 0.00045 0.00003 0.00043 1.92427 A61 2.07276 0.00091 -0.00225 -0.00113 -0.00337 2.06939 A62 2.14724 0.00005 -0.02558 -0.04909 -0.07467 2.07257 A63 1.81805 -0.00005 -0.00687 -0.01378 -0.02064 1.79742 A64 2.01777 -0.00037 0.00559 0.01025 0.01585 2.03362 A65 1.74542 0.00065 0.00041 0.00396 0.00452 1.74994 A66 2.03167 0.00032 0.00049 0.00262 0.00323 2.03490 A67 1.78051 -0.00030 0.00975 0.01715 0.02700 1.80750 A68 2.03063 -0.00020 -0.00903 -0.01931 -0.02833 2.00229 A69 2.04409 0.00034 -0.00250 -0.00300 -0.00538 2.03871 A70 1.76653 -0.00034 -0.00462 -0.01048 -0.01514 1.75139 A71 1.79818 0.00002 0.01118 0.02104 0.03230 1.83048 A72 2.05697 -0.00005 0.00457 0.00950 0.01405 2.07101 A73 2.00440 -0.00053 -0.00769 -0.01802 -0.02566 1.97874 A74 1.74885 0.00062 0.00053 0.00402 0.00465 1.75350 D1 0.00649 -0.00020 0.00123 -0.00211 -0.00086 0.00562 D2 -3.13614 0.00005 0.00037 0.00171 0.00209 -3.13405 D3 0.00064 0.00009 -0.00017 0.00105 0.00089 0.00153 D4 -3.13992 -0.00015 0.00068 -0.00277 -0.00207 3.14119 D5 0.00993 -0.00009 0.00785 -0.01591 -0.00804 0.00188 D6 -3.13672 -0.00009 0.00331 -0.00311 0.00033 -3.13639 D7 -0.01006 -0.00003 -0.00712 0.00984 0.00270 -0.00736 D8 -3.06475 0.00022 0.00596 0.03600 0.04231 -3.02244 D9 3.13629 -0.00004 -0.00285 -0.00221 -0.00517 3.13111 D10 0.08159 0.00021 0.01023 0.02395 0.03443 0.11603 D11 -3.07245 0.00016 -0.00822 -0.00725 -0.01547 -3.08792 D12 1.13816 0.00002 -0.00768 -0.00540 -0.01308 1.12508 D13 -0.90095 -0.00005 -0.00520 -0.00207 -0.00727 -0.90823 D14 -1.00762 0.00010 -0.00856 -0.00864 -0.01720 -1.02482 D15 -3.08021 -0.00003 -0.00802 -0.00679 -0.01480 -3.09501 D16 1.16387 -0.00010 -0.00553 -0.00347 -0.00900 1.15487 D17 1.11507 0.00008 -0.00774 -0.00641 -0.01416 1.10091 D18 -0.95751 -0.00005 -0.00720 -0.00457 -0.01176 -0.96928 D19 -2.99662 -0.00013 -0.00471 -0.00124 -0.00596 -3.00258 D20 -2.82169 0.00003 0.00373 0.01061 0.01433 -2.80735 D21 1.38234 -0.00000 0.00435 0.01171 0.01605 1.39840 D22 -0.69712 -0.00007 0.00429 0.01076 0.01505 -0.68207 D23 3.13324 -0.00001 -0.00252 -0.00917 -0.01169 3.12155 D24 -0.00418 0.00012 -0.00244 -0.00134 -0.00379 -0.00798 D25 -0.01540 0.00002 -0.00427 -0.00104 -0.00535 -0.02075 D26 3.13037 0.00015 -0.00419 0.00679 0.00255 3.13291 D27 0.01243 -0.00024 0.00380 0.00036 0.00421 0.01665 D28 3.13635 -0.00018 0.00021 -0.00427 -0.00409 3.13226 D29 -3.12361 -0.00026 0.00518 -0.00606 -0.00078 -3.12439 D30 0.00030 -0.00020 0.00159 -0.01069 -0.00908 -0.00878 D31 -3.14092 0.00016 -0.00399 0.00835 0.00437 -3.13654 D32 -0.00612 0.00018 -0.00568 0.01620 0.01049 0.00437 D33 3.07655 0.00002 -0.01778 -0.03087 -0.04848 3.02807 D34 0.07133 0.00015 0.01573 0.03687 0.05241 0.12373 D35 -0.06920 -0.00011 -0.01786 -0.03869 -0.05636 -0.12556 D36 -3.07443 0.00003 0.01565 0.02905 0.04453 -3.02990 D37 -0.00417 0.00007 0.00023 0.00212 0.00234 -0.00183 D38 3.14145 0.00020 0.00031 0.00968 0.00997 -3.13177 D39 -0.01049 0.00013 -0.00248 -0.00016 -0.00269 -0.01318 D40 -3.13029 0.00006 0.00192 0.00550 0.00743 -3.12286 D41 0.00540 0.00013 0.00301 0.00089 0.00390 0.00930 D42 3.06241 -0.00005 -0.00924 -0.02385 -0.03275 3.02965 D43 3.12879 0.00020 -0.00066 -0.00382 -0.00453 3.12426 D44 -0.09739 0.00002 -0.01291 -0.02856 -0.04118 -0.13857 D45 -1.52067 0.00041 0.00221 0.00478 0.00698 -1.51369 D46 2.77207 0.00004 0.00370 0.00603 0.00973 2.78180 D47 0.56882 0.00016 0.00577 0.00871 0.01448 0.58330 D48 0.61331 -0.00001 0.00382 0.00418 0.00800 0.62131 D49 -1.37714 -0.00038 0.00532 0.00543 0.01075 -1.36639 D50 2.70280 -0.00026 0.00738 0.00811 0.01550 2.71830 D51 2.62500 0.00017 0.00320 0.00445 0.00764 2.63264 D52 0.63455 -0.00020 0.00470 0.00570 0.01039 0.64494 D53 -1.56869 -0.00009 0.00676 0.00838 0.01514 -1.55355 D54 1.85693 0.00027 -0.00669 -0.00407 -0.01076 1.84617 D55 -0.30482 0.00014 -0.00672 -0.00286 -0.00958 -0.31439 D56 -2.37401 0.00044 -0.01015 -0.00828 -0.01842 -2.39244 D57 -0.66208 -0.00005 -0.00004 -0.00348 -0.00352 -0.66560 D58 -2.82025 0.00012 -0.00395 -0.01139 -0.01534 -2.83559 D59 1.29638 0.00024 -0.00321 -0.00801 -0.01121 1.28516 D60 1.37528 0.00001 -0.00188 -0.00473 -0.00661 1.36867 D61 -0.78289 0.00018 -0.00580 -0.01264 -0.01843 -0.80132 D62 -2.94945 0.00030 -0.00505 -0.00926 -0.01431 -2.96376 D63 -2.76554 0.00002 -0.00356 -0.00753 -0.01110 -2.77664 D64 1.35947 0.00019 -0.00748 -0.01544 -0.02292 1.33655 D65 -0.80708 0.00031 -0.00674 -0.01206 -0.01880 -0.82588 D66 -1.10733 -0.00027 0.02695 0.03101 0.05795 -1.04938 D67 -3.02655 -0.00031 0.02708 0.03036 0.05744 -2.96911 D68 1.11028 -0.00028 0.02674 0.03069 0.05743 1.16771 D69 2.58998 0.00043 -0.00398 0.00141 -0.00257 2.58741 D70 0.51136 0.00021 -0.00491 0.00051 -0.00440 0.50696 D71 -1.57420 0.00008 -0.00421 0.00329 -0.00092 -1.57511 D72 -1.57062 0.00099 -0.00391 0.00365 -0.00025 -1.57088 D73 2.63394 0.00078 -0.00484 0.00275 -0.00208 2.63186 D74 0.54839 0.00065 -0.00414 0.00553 0.00140 0.54979 D75 0.62677 0.00039 -0.00299 0.00564 0.00264 0.62941 D76 -1.45185 0.00017 -0.00392 0.00474 0.00082 -1.45104 D77 2.74578 0.00004 -0.00322 0.00752 0.00429 2.75007 D78 3.02972 0.00063 -0.04867 -0.04581 -0.09448 2.93525 D79 1.02186 0.00068 -0.05019 -0.04826 -0.09845 0.92341 D80 -1.13124 0.00086 -0.04967 -0.04993 -0.09962 -1.23086 D81 -2.32962 -0.00019 0.02267 0.02117 0.04384 -2.28579 D82 0.91524 0.00007 0.03790 0.05179 0.08968 1.00491 D83 -0.26376 -0.00017 0.02335 0.02163 0.04499 -0.21877 D84 2.98110 0.00009 0.03858 0.05226 0.09083 3.07193 D85 1.82411 -0.00010 0.02102 0.01663 0.03766 1.86177 D86 -1.21422 0.00016 0.03625 0.04725 0.08350 -1.13071 D87 -0.13291 -0.00040 0.00722 0.00106 0.00828 -0.12463 D88 -2.26479 -0.00007 0.00530 -0.00184 0.00346 -2.26133 D89 1.94739 -0.00007 0.00818 0.00231 0.01049 1.95788 D90 -0.91606 0.00014 -0.01711 -0.03220 -0.04931 -0.96537 D91 3.11524 0.00003 -0.01613 -0.03164 -0.04775 3.06748 D92 0.92041 0.00002 -0.00835 -0.01623 -0.02460 0.89581 D93 -2.36196 -0.00042 -0.10513 -0.22420 -0.32947 -2.69143 D94 -0.11851 -0.00073 -0.10310 -0.22024 -0.32338 -0.44189 D95 2.11122 -0.00101 -0.10675 -0.22991 -0.33647 1.77475 D96 0.02852 -0.00044 -0.09472 -0.19702 -0.29172 -0.26320 D97 -2.23249 -0.00033 -0.09517 -0.19878 -0.29408 -2.52658 D98 2.24657 -0.00089 -0.09735 -0.20549 -0.30272 1.94385 D99 2.93178 0.00045 -0.00624 -0.01243 -0.01868 2.91310 D100 0.67895 0.00032 -0.00219 -0.00614 -0.00831 0.67064 D101 -1.50806 0.00055 0.00450 0.00811 0.01260 -1.49546 D102 2.93914 -0.00040 0.02065 0.02479 0.04540 2.98454 D103 -1.47731 -0.00034 0.01596 0.01566 0.03176 -1.44554 D104 0.75309 -0.00030 0.01846 0.02000 0.03835 0.79144 D105 -1.50576 -0.00065 0.01931 0.02297 0.04244 -1.46332 D106 0.73723 -0.00055 0.01972 0.02347 0.04309 0.78032 D107 2.95966 -0.00047 0.02133 0.02775 0.04902 3.00868 Item Value Threshold Converged? Maximum Force 0.002788 0.002500 NO RMS Force 0.000517 0.001667 YES Maximum Displacement 0.572924 0.010000 NO RMS Displacement 0.094277 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360222 0.000000 3 C 6.963982 4.194329 0.000000 4 C 2.673582 2.123154 5.801482 0.000000 5 C 2.309450 3.522009 7.084592 1.412016 0.000000 6 C 2.222398 2.201937 5.100049 1.397479 2.380793 7 C 6.497002 3.988411 1.525350 5.572657 6.882188 8 C 5.988687 4.634938 2.568110 5.734279 6.881725 9 C 4.463133 3.727477 3.163360 4.397759 5.442675 10 C 4.373368 2.568718 3.318156 3.630566 4.866660 11 N 3.539250 4.291409 8.036128 2.418465 1.350542 12 N 1.338477 4.436480 7.578648 2.378885 1.348207 13 N 1.339295 3.521171 5.768226 2.449182 2.818745 14 N 4.030936 1.314125 5.341846 1.379717 2.560154 15 N 3.557110 1.383973 3.950067 2.204297 3.520210 16 O 6.449284 5.397437 3.776034 6.435830 7.544782 17 O 4.057117 4.656884 4.495490 4.803633 5.583646 18 O 11.947037 8.793991 5.520132 10.418004 11.578842 19 O 10.231959 7.559043 4.819045 8.823856 9.817532 20 O 9.213274 5.151496 3.828852 7.077618 8.357609 21 O 11.183559 7.687574 5.622025 9.250220 10.339201 22 O 7.726134 4.468424 3.116903 5.893363 7.002451 23 O 5.691885 2.797197 2.453482 4.486455 5.845863 24 O 7.801490 4.302663 1.447661 6.196741 7.542714 25 O 9.687031 6.344846 3.255832 8.061383 9.290899 26 P 10.729057 7.499440 4.733480 9.058698 10.182572 27 P 8.408606 4.803283 2.620656 6.571510 7.824195 28 H 1.086948 5.393664 7.674672 3.760204 3.271351 29 H 5.417874 1.079154 3.787448 3.177653 4.555535 30 H 7.708291 5.260449 1.096884 6.761833 7.992588 31 H 6.256116 3.726170 1.092760 5.096925 6.302171 32 H 7.455816 4.752593 2.130482 6.475162 7.816721 33 H 6.537813 5.439869 2.704930 6.442551 7.521211 34 H 4.390639 3.597242 2.897444 4.168402 5.169233 35 H 4.439886 3.170984 4.243965 3.998639 5.127233 36 H 3.839332 5.272600 8.913149 3.318013 2.038683 37 H 4.350773 4.104188 7.920505 2.625834 2.047236 38 H 7.400086 6.015742 3.883172 7.241406 8.406365 39 H 3.092638 4.367013 5.041066 4.123377 4.754189 40 H 11.769900 8.831230 5.234348 10.424675 11.590760 41 H 9.892445 7.279950 5.068007 8.410628 9.326281 42 H 9.322106 5.245531 4.520253 7.046712 8.248973 6 7 8 9 10 6 C 0.000000 7 C 4.645998 0.000000 8 C 4.550652 1.539170 0.000000 9 C 3.137882 2.376540 1.533168 0.000000 10 C 2.524978 2.343515 2.375118 1.552005 0.000000 11 N 3.643427 7.957518 8.097184 6.700411 6.040696 12 N 2.677016 7.261593 6.971030 5.452922 5.150567 13 N 1.346178 5.193913 4.687180 3.174424 3.062854 14 N 2.290779 5.255872 5.786096 4.694080 3.673604 15 N 1.375172 3.436489 3.658580 2.523524 1.468113 16 O 5.168511 2.438815 1.418070 2.380236 2.893495 17 O 3.424983 3.634693 2.429461 1.387587 2.496966 18 O 10.146458 6.857893 7.814513 8.575817 8.782954 19 O 8.657220 6.338318 7.106266 7.471499 7.806750 20 O 7.088386 4.750058 6.203987 6.537794 5.943735 21 O 9.319754 7.002620 8.180366 8.564243 8.432251 22 O 5.895306 4.438114 5.477643 5.447880 5.287522 23 O 3.660444 1.440789 2.364555 2.385813 1.415656 24 O 5.747653 2.396856 3.799490 4.354814 4.067081 25 O 7.774596 4.610058 5.743888 6.374154 6.391712 26 P 8.919737 6.170206 7.210880 7.732577 7.818063 27 P 6.405933 3.883025 5.160873 5.494260 5.234682 28 H 3.211021 7.152202 6.441490 4.948072 5.084692 29 H 3.225020 3.675472 4.650646 4.077202 2.855678 30 H 5.993492 2.162187 2.811475 3.695969 4.176673 31 H 4.481896 2.184678 2.874265 2.951883 3.205430 32 H 5.575660 1.096270 2.200254 3.321949 3.153097 33 H 5.276895 2.215791 1.099340 2.196385 3.354920 34 H 3.084671 2.683236 2.144518 1.107562 2.153766 35 H 2.853965 3.028227 2.868119 2.183554 1.095068 36 H 4.418631 8.843896 8.887416 7.443903 6.891855 37 H 3.997881 7.946325 8.272835 6.969639 6.190917 38 H 6.025653 2.602436 1.953567 3.225672 3.630200 39 H 2.754139 4.251083 3.258185 1.920209 2.607776 40 H 10.029737 6.524964 7.346734 8.202224 8.548683 41 H 8.375976 6.588746 7.359757 7.531964 7.801688 42 H 7.242354 5.480339 6.895718 7.061628 6.415364 11 12 13 14 15 11 N 0.000000 12 N 2.322762 0.000000 13 N 4.168359 2.411374 0.000000 14 N 3.075122 3.718867 3.588372 0.000000 15 N 4.622558 4.031427 2.448657 2.258683 0.000000 16 O 8.803535 7.529880 5.146859 6.558226 4.341856 17 O 6.918240 5.260004 2.891448 5.427927 3.302480 18 O 12.157813 12.287711 10.940820 9.624811 9.090659 19 O 10.339046 10.474402 9.393533 8.180411 7.836539 20 O 8.804750 9.338286 8.224778 5.953837 5.908802 21 O 10.670869 11.252937 10.323163 8.270921 8.341203 22 O 7.500355 7.842481 6.879705 5.070810 5.010611 23 O 6.879844 6.337307 4.414865 4.098012 2.337075 24 O 8.332068 8.245103 6.643754 5.427949 4.486973 25 O 9.926433 10.030352 8.641405 7.246213 6.660174 26 P 10.683586 10.959589 9.794081 8.224746 7.920167 27 P 8.415511 8.654627 7.399795 5.668463 5.286165 28 H 4.379152 2.057335 2.060755 5.116912 4.476894 29 H 5.207821 5.512729 4.501919 2.133738 2.143729 30 H 8.969422 8.396643 6.519346 6.378269 4.922546 31 H 7.225053 6.795079 5.158940 4.720024 3.498061 32 H 8.866819 8.226536 6.134888 6.057881 4.313683 33 H 8.731506 7.543349 5.306829 6.534691 4.492739 34 H 6.359433 5.247186 3.234363 4.439182 2.581645 35 H 6.322057 5.291570 3.166819 4.164715 2.090567 36 H 1.007830 2.508414 4.716219 4.075070 5.509001 37 H 1.007543 3.235104 4.773049 2.798236 4.728885 38 H 9.636273 8.454223 6.087697 7.239504 5.087922 39 H 6.101663 4.328139 1.979439 4.937350 2.998965 40 H 12.262656 12.208378 10.728424 9.728239 8.980007 41 H 9.752287 10.025565 9.149300 7.761328 7.650881 42 H 8.553754 9.310541 8.437099 5.854514 6.165531 16 17 18 19 20 16 O 0.000000 17 O 2.693430 0.000000 18 O 8.871580 9.813918 0.000000 19 O 8.398701 8.641856 2.515627 0.000000 20 O 7.158389 7.923140 4.593932 4.539570 0.000000 21 O 9.346584 9.890366 2.611350 2.625678 3.290191 22 O 6.763250 6.742362 4.670347 3.213012 2.624162 23 O 2.966707 3.600965 7.743886 7.075759 4.778129 24 O 4.805596 5.730321 4.925445 4.583090 2.459043 25 O 6.848474 7.693521 2.489863 2.560644 2.567701 26 P 8.384981 9.016484 1.599684 1.615056 3.472209 27 P 6.299405 6.864618 4.046646 3.443308 1.602602 28 H 6.792588 4.254179 12.690518 10.949203 10.165800 29 H 5.415201 5.190479 8.106025 7.105935 4.208173 30 H 3.973633 4.891559 5.010676 4.471445 4.344166 31 H 4.230542 4.257551 5.814791 4.625920 4.071337 32 H 2.586873 4.448297 6.797399 6.684464 4.774360 33 H 2.085568 2.864756 7.443662 6.708278 6.515913 34 H 3.318133 2.075907 8.034120 6.678627 6.200511 35 H 2.844749 2.620324 9.714336 8.856967 6.754977 36 H 9.580514 7.535194 12.982004 11.070318 9.750366 37 H 9.039283 7.368297 11.751363 9.984160 8.254403 38 H 0.969969 3.642322 8.592800 8.392449 7.111768 39 H 3.546939 0.985989 10.375595 9.051177 8.215945 40 H 8.369091 9.380376 0.969901 2.685345 4.999990 41 H 8.703723 8.691918 3.340153 0.969945 4.583419 42 H 7.902559 8.431455 4.955957 4.662452 0.970026 21 22 23 24 25 21 O 0.000000 22 O 3.458472 0.000000 23 O 7.437817 4.595418 0.000000 24 O 4.697425 2.646974 2.881290 0.000000 25 O 2.623947 2.603530 5.329519 2.487327 0.000000 26 P 1.469874 3.196598 6.847564 4.053593 1.644119 27 P 3.228981 1.477268 4.209715 1.599326 1.636437 28 H 12.058770 8.606198 6.460669 8.623592 10.485202 29 H 6.966362 3.977882 2.519001 3.573268 5.639880 30 H 5.601095 3.583445 3.394775 2.078246 3.080511 31 H 5.633061 2.651869 2.713866 2.081535 3.569404 32 H 7.129326 4.996014 2.043522 2.543327 4.666721 33 H 8.079950 5.564583 3.319478 4.073200 5.607597 34 H 7.924040 4.722285 2.801019 4.133383 5.885772 35 H 9.403916 6.327633 2.063831 4.923215 7.325258 36 H 11.487727 8.338566 7.803087 9.266054 10.800099 37 H 10.104606 7.082490 6.843628 8.047854 9.545018 38 H 9.260499 6.972049 3.363253 4.777004 6.696572 39 H 10.235340 6.944750 3.925297 6.187837 8.187192 40 H 3.442443 4.887172 7.550593 4.852296 2.612048 41 H 2.685615 2.925818 7.163936 4.824268 3.072405 42 H 3.139436 2.641132 5.363892 3.250471 3.146901 26 27 28 29 30 26 P 0.000000 27 P 2.822977 0.000000 28 H 11.527414 9.284565 0.000000 29 H 6.841607 4.068071 6.434469 0.000000 30 H 4.485882 3.021524 8.330408 4.881958 0.000000 31 H 4.820093 2.721406 6.985360 3.517444 1.785808 32 H 6.295662 4.138098 8.100066 4.272594 2.503124 33 H 6.969099 5.293802 6.904799 5.457752 2.531559 34 H 7.100320 5.006836 4.932988 3.984189 3.408733 35 H 8.803279 6.183309 5.055702 3.487017 5.047222 36 H 11.500464 9.319088 4.487859 6.205667 9.811175 37 H 10.238835 7.999964 5.268103 4.880743 8.885956 38 H 8.259580 6.321182 7.761154 5.880972 3.922539 39 H 9.460218 7.214326 3.288368 5.074064 5.562129 40 H 2.179164 4.234250 12.454589 8.194954 4.561864 41 H 2.154484 3.536804 10.635310 6.887767 4.894362 42 H 3.673857 2.133399 10.310384 4.345662 5.084214 31 32 33 34 35 31 H 0.000000 32 H 3.058313 0.000000 33 H 2.970311 2.775527 0.000000 34 H 2.338153 3.753241 2.426531 0.000000 35 H 4.259336 3.590924 3.917579 3.042251 0.000000 36 H 8.063746 9.778626 9.477925 7.082078 7.140444 37 H 7.128938 8.812670 8.922921 6.587609 6.545871 38 H 4.546555 2.355756 2.378636 4.060196 3.598706 39 H 4.652970 5.124100 3.760405 2.379613 2.657920 40 H 5.588346 6.447847 6.876157 7.693826 9.461191 41 H 4.690399 7.045784 7.033131 6.662560 8.876687 42 H 4.568321 5.612568 7.220407 6.638876 7.247088 36 37 38 39 40 36 H 0.000000 37 H 1.744233 0.000000 38 H 10.443380 9.815055 0.000000 39 H 6.668050 6.628715 4.513194 0.000000 40 H 13.079836 11.929893 8.055397 10.004389 0.000000 41 H 10.449570 9.364554 8.792880 9.000928 3.626527 42 H 9.475626 7.921239 7.929672 8.632273 5.483708 41 42 41 H 0.000000 42 H 4.524253 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.504916 -0.475204 1.282571 2 6 0 -2.035978 -1.007354 -1.304865 3 6 0 1.071635 1.459080 0.055960 4 6 0 -3.756784 -1.737509 -0.298144 5 6 0 -4.837435 -2.443032 0.274760 6 6 0 -3.686627 -0.375915 0.008593 7 6 0 0.030494 2.336807 -0.631291 8 6 0 -0.835383 3.154915 0.343389 9 6 0 -1.953307 2.156141 0.664793 10 6 0 -2.153490 1.491963 -0.723556 11 7 0 -5.040546 -3.758245 0.044711 12 7 0 -5.704418 -1.781075 1.067109 13 7 0 -4.531309 0.308974 0.802088 14 7 0 -2.718251 -2.115820 -1.123946 15 7 0 -2.565699 0.085331 -0.640924 16 8 0 -1.430501 4.263170 -0.311232 17 8 0 -3.069132 2.768694 1.217164 18 8 0 6.409401 0.260558 0.793290 19 8 0 4.678086 -0.940689 2.167313 20 8 0 3.057974 -1.027797 -2.072421 21 8 0 5.486738 -2.018535 -0.086243 22 8 0 2.097100 -1.471629 0.328820 23 8 0 -0.906936 1.550378 -1.391967 24 8 0 1.848468 0.814624 -0.981791 25 8 0 4.067280 0.188004 -0.048509 26 15 0 5.201088 -0.777644 0.648006 27 15 0 2.688544 -0.493754 -0.607275 28 1 0 -6.227270 0.009986 1.933916 29 1 0 -1.145054 -0.904297 -1.905036 30 1 0 1.741843 2.078311 0.664670 31 1 0 0.611861 0.695673 0.688371 32 1 0 0.557668 2.974867 -1.350161 33 1 0 -0.291650 3.469854 1.245451 34 1 0 -1.527437 1.383473 1.334355 35 1 0 -2.909258 2.040994 -1.295005 36 1 0 -5.766722 -4.235845 0.554897 37 1 0 -4.352096 -4.289582 -0.464071 38 1 0 -0.722725 4.827700 -0.659369 39 1 0 -3.793361 2.099644 1.210880 40 1 0 6.160099 1.091592 1.226808 41 1 0 4.246750 -1.801296 2.286047 42 1 0 3.057353 -1.997821 -2.074638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2747317 0.0801169 0.0685769 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3067.1013223097 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94761495 A.U. after 12 cycles Convg = 0.6025D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004586172 RMS 0.000955013 Step number 21 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D+00 RLast= 8.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.02858 0.00061 0.00268 0.00378 0.00495 Eigenvalues --- 0.01014 0.01314 0.01928 0.02103 0.02198 Eigenvalues --- 0.02219 0.02262 0.02345 0.02376 0.02440 Eigenvalues --- 0.02553 0.02897 0.03002 0.03089 0.03233 Eigenvalues --- 0.03764 0.04125 0.04326 0.04932 0.05160 Eigenvalues --- 0.05245 0.05315 0.05383 0.05491 0.05498 Eigenvalues --- 0.05517 0.05549 0.05678 0.06008 0.06180 Eigenvalues --- 0.06433 0.07349 0.07620 0.08634 0.09841 Eigenvalues --- 0.11033 0.11604 0.13723 0.13874 0.13974 Eigenvalues --- 0.14410 0.14680 0.15010 0.15212 0.15960 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16063 Eigenvalues --- 0.16168 0.16349 0.16567 0.17370 0.17645 Eigenvalues --- 0.18747 0.19146 0.20638 0.20981 0.21456 Eigenvalues --- 0.21854 0.22074 0.23605 0.23644 0.23844 Eigenvalues --- 0.24342 0.25007 0.25020 0.25040 0.25911 Eigenvalues --- 0.25999 0.27449 0.28228 0.30430 0.33983 Eigenvalues --- 0.34040 0.34187 0.34206 0.34232 0.34313 Eigenvalues --- 0.37286 0.38769 0.39297 0.39813 0.41160 Eigenvalues --- 0.42243 0.43180 0.44057 0.44635 0.47135 Eigenvalues --- 0.48324 0.50236 0.50963 0.51166 0.51541 Eigenvalues --- 0.52060 0.53146 0.54585 0.55399 0.56738 Eigenvalues --- 0.60671 0.61139 0.62437 0.65131 0.71743 Eigenvalues --- 0.76864 0.77193 0.80086 0.92233 0.93560 Eigenvalues --- 0.96891 0.99286 0.99429 0.99759 1.01199 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.028577 Eigenvector: 1 R1 0.00159 R2 0.00124 R3 -0.00294 R4 0.00962 R5 0.00007 R6 -0.00095 R7 0.01140 R8 0.01329 R9 0.00045 R10 -0.00806 R11 0.00725 R12 -0.00016 R13 -0.01984 R14 -0.01381 R15 0.00181 R16 0.00666 R17 -0.02401 R18 -0.05255 R19 0.01862 R20 -0.00248 R21 -0.00040 R22 0.04801 R23 -0.00894 R24 0.04618 R25 -0.03976 R26 0.03858 R27 -0.02006 R28 0.01518 R29 -0.00465 R30 -0.01066 R31 -0.01082 R32 0.00164 R33 0.02054 R34 -0.01188 R35 -0.01929 R36 -0.00551 R37 -0.04745 R38 -0.01210 R39 -0.03677 R40 -0.01499 R41 -0.01910 R42 -0.00850 R43 -0.01119 R44 -0.02325 A1 -0.01279 A2 0.00295 A3 0.00983 A4 -0.00203 A5 0.01007 A6 -0.00859 A7 0.00778 A8 -0.01484 A9 0.01347 A10 0.01835 A11 -0.02548 A12 0.00099 A13 -0.00895 A14 0.01702 A15 -0.00800 A16 -0.00571 A17 0.00711 A18 -0.00206 A19 -0.00030 A20 0.01461 A21 -0.01590 A22 -0.02409 A23 0.01549 A24 -0.02628 A25 -0.01561 A26 0.06665 A27 -0.01381 A28 0.05538 A29 -0.02522 A30 -0.00474 A31 -0.00775 A32 0.00610 A33 -0.01811 A34 -0.02371 A35 -0.02861 A36 -0.02338 A37 0.10777 A38 -0.02789 A39 -0.01248 A40 0.06692 A41 -0.01004 A42 0.04169 A43 -0.04223 A44 -0.01141 A45 -0.04960 A46 0.00307 A47 -0.00771 A48 0.00086 A49 0.00399 A50 0.01091 A51 0.00219 A52 -0.00720 A53 0.01363 A54 -0.01663 A55 0.00022 A56 0.08858 A57 0.04675 A58 0.03750 A59 -0.10158 A60 0.01866 A61 -0.06875 A62 -0.13781 A63 -0.03840 A64 0.04156 A65 -0.13479 A66 -0.08771 A67 0.15500 A68 0.06309 A69 -0.10165 A70 0.00142 A71 0.11492 A72 0.01171 A73 0.08716 A74 -0.11056 D1 0.00814 D2 0.01680 D3 -0.01225 D4 -0.02094 D5 -0.25945 D6 -0.06762 D7 0.16511 D8 0.25368 D9 -0.01528 D10 0.07328 D11 -0.06441 D12 -0.03869 D13 -0.01478 D14 -0.04607 D15 -0.02036 D16 0.00356 D17 -0.04608 D18 -0.02036 D19 0.00355 D20 0.00369 D21 0.00693 D22 0.00978 D23 -0.07305 D24 -0.00785 D25 0.06399 D26 0.12919 D27 0.00311 D28 -0.05881 D29 -0.10438 D30 -0.16629 D31 0.12681 D32 0.25904 D33 0.00992 D34 0.02761 D35 -0.05507 D36 -0.03738 D37 0.00300 D38 0.06600 D39 0.00602 D40 0.08155 D41 0.00704 D42 -0.07504 D43 -0.05609 D44 -0.13817 D45 -0.02248 D46 -0.03205 D47 0.01637 D48 -0.02837 D49 -0.03793 D50 0.01049 D51 -0.02122 D52 -0.03079 D53 0.01763 D54 0.00674 D55 0.03738 D56 -0.02477 D57 0.01751 D58 -0.08191 D59 -0.03067 D60 0.01144 D61 -0.08798 D62 -0.03674 D63 -0.01261 D64 -0.11203 D65 -0.06080 D66 0.05684 D67 0.00796 D68 0.01691 D69 -0.03996 D70 -0.02045 D71 0.02187 D72 -0.03500 D73 -0.01549 D74 0.02683 D75 0.00445 D76 0.02396 D77 0.06627 D78 -0.08740 D79 -0.10949 D80 -0.14781 D81 0.05993 D82 0.16307 D83 0.05988 D84 0.16303 D85 -0.02975 D86 0.07339 D87 -0.01679 D88 -0.06698 D89 -0.00012 D90 -0.08160 D91 0.03676 D92 0.03278 D93 0.17646 D94 0.13805 D95 0.28636 D96 0.10282 D97 0.15319 D98 0.24137 D99 -0.03602 D100 0.08922 D101 0.05711 D102 0.01402 D103 -0.02758 D104 0.02180 D105 0.02366 D106 0.04037 D107 0.02805 Cosine: 0.076 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.02476 -0.02476 Cosine: 0.999 > 0.970 Length: 1.022 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.13925060 RMS(Int)= 0.00452809 Iteration 2 RMS(Cart)= 0.00841305 RMS(Int)= 0.00038425 Iteration 3 RMS(Cart)= 0.00006208 RMS(Int)= 0.00037993 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037993 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52936 0.00018 0.00001 -0.00038 -0.00035 2.52900 R2 2.53090 -0.00029 0.00001 -0.00045 -0.00044 2.53046 R3 2.05403 0.00041 -0.00001 0.00086 0.00084 2.05488 R4 2.48334 -0.00070 0.00003 -0.00465 -0.00465 2.47869 R5 2.61533 0.00106 0.00000 0.00299 0.00304 2.61837 R6 2.03930 0.00046 -0.00001 0.00074 0.00073 2.04003 R7 2.88249 -0.00041 0.00005 -0.00608 -0.00603 2.87646 R8 2.73568 -0.00086 0.00009 -0.00331 -0.00322 2.73246 R9 2.07281 -0.00004 -0.00001 -0.00084 -0.00086 2.07195 R10 2.06502 0.00038 -0.00002 0.00326 0.00324 2.06826 R11 2.66832 -0.00046 0.00002 -0.00267 -0.00265 2.66567 R12 2.64085 -0.00064 -0.00001 -0.00064 -0.00067 2.64019 R13 2.60729 0.00211 -0.00005 0.00730 0.00718 2.61447 R14 2.55215 0.00114 0.00002 0.00626 0.00628 2.55844 R15 2.54774 0.00001 -0.00000 -0.00088 -0.00088 2.54686 R16 2.54391 -0.00042 0.00001 -0.00299 -0.00299 2.54092 R17 2.59870 0.00061 -0.00007 0.00876 0.00876 2.60745 R18 2.90861 0.00032 -0.00017 0.01757 0.01749 2.92610 R19 2.72270 -0.00084 0.00006 -0.00351 -0.00362 2.71908 R20 2.07165 0.00011 -0.00001 0.00135 0.00134 2.07299 R21 2.89727 0.00123 -0.00002 0.00197 0.00219 2.89946 R22 2.67976 -0.00067 0.00013 -0.01199 -0.01186 2.66790 R23 2.07745 0.00030 -0.00002 0.00244 0.00243 2.07988 R24 2.93286 -0.00118 0.00008 -0.01988 -0.01978 2.91308 R25 2.62216 0.00196 -0.00012 0.01128 0.01116 2.63332 R26 2.09299 -0.00129 0.00010 -0.01132 -0.01122 2.08177 R27 2.77433 -0.00176 -0.00006 -0.00110 -0.00116 2.77317 R28 2.67520 -0.00016 0.00004 -0.00136 -0.00152 2.67368 R29 2.06938 0.00075 -0.00002 0.00365 0.00364 2.07301 R30 1.90452 0.00085 -0.00002 0.00368 0.00367 1.90819 R31 1.90398 0.00088 -0.00002 0.00377 0.00376 1.90774 R32 1.83298 -0.00009 0.00001 -0.00094 -0.00094 1.83204 R33 1.86325 -0.00074 0.00001 -0.00747 -0.00746 1.85579 R34 3.02296 -0.00150 -0.00019 -0.00116 -0.00135 3.02162 R35 1.83285 0.00169 -0.00006 0.00558 0.00552 1.83836 R36 3.05201 -0.00290 -0.00014 -0.00594 -0.00609 3.04593 R37 1.83293 0.00315 -0.00006 0.01665 0.01659 1.84952 R38 3.02848 -0.00209 -0.00008 -0.00164 -0.00171 3.02676 R39 1.83308 0.00262 -0.00006 0.01249 0.01243 1.84551 R40 2.77766 0.00115 0.00003 0.00596 0.00599 2.78365 R41 2.79163 0.00164 0.00006 0.00858 0.00865 2.80028 R42 3.02229 -0.00182 -0.00015 -0.00379 -0.00394 3.01835 R43 3.10694 0.00306 0.00025 0.01233 0.01257 3.11951 R44 3.09242 0.00459 0.00008 0.01590 0.01598 3.10840 A1 2.24190 0.00005 -0.00004 0.00311 0.00307 2.24498 A2 2.01852 0.00001 0.00001 -0.00058 -0.00057 2.01795 A3 2.02276 -0.00006 0.00003 -0.00254 -0.00251 2.02026 A4 1.98362 -0.00044 -0.00004 0.00064 0.00028 1.98390 A5 2.19660 0.00012 0.00002 -0.00338 -0.00351 2.19308 A6 2.10296 0.00032 0.00001 0.00285 0.00271 2.10567 A7 1.87492 -0.00002 -0.00005 -0.00242 -0.00246 1.87245 A8 1.92009 0.00012 -0.00001 0.00508 0.00507 1.92515 A9 1.95580 -0.00032 0.00005 -0.00813 -0.00808 1.94772 A10 1.89784 -0.00017 -0.00001 -0.00739 -0.00740 1.89045 A11 1.90672 0.00033 -0.00003 0.01014 0.01011 1.91683 A12 1.90742 0.00007 0.00004 0.00263 0.00268 1.91011 A13 2.02216 -0.00026 -0.00005 0.00262 0.00259 2.02474 A14 2.32117 0.00026 0.00008 -0.00462 -0.00448 2.31670 A15 1.93986 -0.00001 -0.00004 0.00199 0.00174 1.94160 A16 2.13243 0.00024 -0.00000 0.00213 0.00213 2.13456 A17 2.07748 -0.00027 0.00001 -0.00237 -0.00238 2.07509 A18 2.07321 0.00003 -0.00001 0.00031 0.00030 2.07351 A19 2.20630 0.00104 0.00005 0.00056 0.00062 2.20691 A20 1.83801 -0.00021 0.00004 -0.00377 -0.00378 1.83424 A21 2.23854 -0.00082 -0.00010 0.00336 0.00329 2.24183 A22 1.98725 0.00051 -0.00002 0.00800 0.00859 1.99584 A23 1.94753 -0.00110 0.00007 -0.01934 -0.01899 1.92854 A24 1.87773 0.00070 -0.00015 0.01279 0.01240 1.89012 A25 1.83219 0.00056 -0.00008 0.01682 0.01569 1.84788 A26 1.95671 -0.00107 0.00025 -0.02899 -0.02860 1.92811 A27 1.85914 0.00033 -0.00008 0.00983 0.01032 1.86946 A28 1.76878 -0.00090 0.00007 -0.01162 -0.01238 1.75639 A29 1.93817 0.00013 -0.00007 0.00669 0.00668 1.94485 A30 1.97539 0.00043 0.00009 0.00380 0.00422 1.97961 A31 1.87537 0.00068 -0.00007 0.00546 0.00551 1.88088 A32 1.95547 -0.00015 0.00008 -0.00475 -0.00423 1.95123 A33 1.94171 -0.00023 -0.00010 -0.00029 -0.00058 1.94113 A34 1.75718 -0.00006 -0.00005 0.00248 0.00114 1.75832 A35 1.96300 0.00131 -0.00005 0.00805 0.00838 1.97138 A36 1.87636 0.00020 -0.00006 0.00408 0.00429 1.88064 A37 2.02784 -0.00143 0.00029 -0.02149 -0.02055 2.00730 A38 1.86694 0.00057 -0.00014 -0.00021 -0.00026 1.86668 A39 1.95683 -0.00047 -0.00002 0.00767 0.00727 1.96410 A40 1.97784 -0.00231 0.00012 -0.01264 -0.01185 1.96599 A41 1.86621 0.00038 -0.00003 -0.00642 -0.00798 1.85822 A42 1.91907 0.00030 0.00011 -0.00939 -0.00911 1.90996 A43 1.88951 0.00126 -0.00000 0.00402 0.00445 1.89396 A44 1.89227 0.00021 -0.00009 0.00644 0.00590 1.89816 A45 1.91839 0.00023 -0.00011 0.01916 0.01941 1.93780 A46 2.07559 -0.00014 -0.00012 -0.00447 -0.00495 2.07064 A47 2.09072 0.00012 -0.00015 -0.00087 -0.00139 2.08934 A48 2.09215 0.00000 -0.00015 -0.00407 -0.00460 2.08755 A49 2.06893 0.00019 0.00003 -0.00074 -0.00071 2.06822 A50 1.94950 -0.00074 -0.00000 -0.00314 -0.00316 1.94634 A51 1.81513 0.00017 0.00003 0.00012 -0.00016 1.81497 A52 1.84810 0.00049 -0.00000 0.00098 0.00076 1.84885 A53 2.24208 0.00153 0.00021 -0.00870 -0.00864 2.23344 A54 2.18562 -0.00202 -0.00030 0.00375 0.00323 2.18885 A55 1.89053 -0.00053 -0.00001 -0.00207 -0.00208 1.88845 A56 1.86354 -0.00155 0.00028 -0.01828 -0.01800 1.84553 A57 1.98507 0.00005 0.00007 -0.01561 -0.01554 1.96953 A58 1.92702 0.00019 0.00020 -0.00267 -0.00248 1.92454 A59 1.91259 0.00139 -0.00011 0.03960 0.03949 1.95208 A60 1.92427 -0.00031 0.00001 -0.00136 -0.00469 1.91958 A61 2.06939 0.00208 -0.00008 0.02656 0.02647 2.09586 A62 2.07257 0.00260 -0.00185 -0.00148 -0.00333 2.06924 A63 1.79742 0.00027 -0.00051 0.00272 0.00263 1.80005 A64 2.03362 -0.00103 0.00039 -0.01207 -0.01162 2.02200 A65 1.74994 0.00208 0.00011 0.05598 0.05641 1.80635 A66 2.03490 0.00140 0.00008 0.03972 0.03911 2.07401 A67 1.80750 -0.00199 0.00067 -0.04662 -0.04603 1.76147 A68 2.00229 -0.00069 -0.00070 -0.03844 -0.03897 1.96332 A69 2.03871 0.00158 -0.00013 0.03772 0.03709 2.07580 A70 1.75139 -0.00055 -0.00037 -0.01103 -0.01122 1.74017 A71 1.83048 -0.00123 0.00080 -0.02630 -0.02545 1.80503 A72 2.07101 -0.00031 0.00035 0.00295 0.00345 2.07446 A73 1.97874 -0.00133 -0.00064 -0.04899 -0.04952 1.92922 A74 1.75350 0.00184 0.00012 0.04738 0.04766 1.80116 D1 0.00562 -0.00018 -0.00002 -0.00454 -0.00458 0.00104 D2 -3.13405 -0.00003 0.00005 -0.00331 -0.00327 -3.13732 D3 0.00153 0.00010 0.00002 0.00382 0.00383 0.00536 D4 3.14119 -0.00004 -0.00005 0.00259 0.00252 -3.13947 D5 0.00188 0.00049 -0.00020 0.04640 0.04615 0.04803 D6 -3.13639 0.00008 0.00001 0.00769 0.00770 -3.12868 D7 -0.00736 -0.00042 0.00007 -0.03596 -0.03592 -0.04327 D8 -3.02244 -0.00024 0.00105 -0.00259 -0.00171 -3.02415 D9 3.13111 -0.00004 -0.00013 0.00043 0.00038 3.13149 D10 0.11603 0.00014 0.00085 0.03381 0.03459 0.15061 D11 -3.08792 0.00043 -0.00038 -0.02597 -0.02676 -3.11468 D12 1.12508 0.00015 -0.00032 -0.03935 -0.03921 1.08587 D13 -0.90823 -0.00007 -0.00018 -0.04824 -0.04847 -0.95669 D14 -1.02482 0.00028 -0.00043 -0.03344 -0.03428 -1.05910 D15 -3.09501 -0.00000 -0.00037 -0.04682 -0.04672 3.14145 D16 1.15487 -0.00022 -0.00022 -0.05571 -0.05598 1.09889 D17 1.10091 0.00023 -0.00035 -0.03205 -0.03282 1.06810 D18 -0.96928 -0.00005 -0.00029 -0.04543 -0.04526 -1.01454 D19 -3.00258 -0.00027 -0.00015 -0.05432 -0.05452 -3.05710 D20 -2.80735 0.00002 0.00035 -0.00190 -0.00153 -2.80888 D21 1.39840 -0.00001 0.00040 -0.00253 -0.00215 1.39625 D22 -0.68207 -0.00019 0.00037 -0.00727 -0.00689 -0.68896 D23 3.12155 0.00016 -0.00029 0.00847 0.00817 3.12972 D24 -0.00798 0.00013 -0.00009 0.00176 0.00169 -0.00629 D25 -0.02075 -0.00014 -0.00013 -0.01158 -0.01166 -0.03240 D26 3.13291 -0.00016 0.00006 -0.01829 -0.01814 3.11477 D27 0.01665 -0.00021 0.00010 -0.00242 -0.00238 0.01427 D28 3.13226 -0.00009 -0.00010 0.00357 0.00340 3.13565 D29 -3.12439 0.00002 -0.00002 0.01330 0.01325 -3.11114 D30 -0.00878 0.00014 -0.00022 0.01929 0.01903 0.01024 D31 -3.13654 -0.00009 0.00011 -0.02044 -0.02043 3.12621 D32 0.00437 -0.00038 0.00026 -0.03978 -0.03955 -0.03518 D33 3.02807 0.00002 -0.00120 -0.02339 -0.02454 3.00353 D34 0.12373 0.00010 0.00130 0.02160 0.02286 0.14659 D35 -0.12556 0.00004 -0.00140 -0.01672 -0.01807 -0.14364 D36 -3.02990 0.00012 0.00110 0.02828 0.02933 -3.00057 D37 -0.00183 0.00004 0.00006 0.00129 0.00136 -0.00047 D38 -3.13177 0.00002 0.00025 -0.00520 -0.00491 -3.13668 D39 -0.01318 0.00010 -0.00007 -0.00010 -0.00011 -0.01330 D40 -3.12286 -0.00006 0.00018 -0.00734 -0.00712 -3.12998 D41 0.00930 0.00016 0.00010 0.00852 0.00858 0.01788 D42 3.02965 0.00031 -0.00081 -0.02462 -0.02560 3.00405 D43 3.12426 0.00031 -0.00011 0.01460 0.01445 3.13871 D44 -0.13857 0.00046 -0.00102 -0.01854 -0.01973 -0.15830 D45 -1.51369 0.00072 0.00017 -0.04895 -0.04908 -1.56276 D46 2.78180 0.00034 0.00024 -0.05187 -0.05159 2.73021 D47 0.58330 0.00020 0.00036 -0.05988 -0.05964 0.52366 D48 0.62131 0.00003 0.00020 -0.05661 -0.05664 0.56467 D49 -1.36639 -0.00034 0.00027 -0.05953 -0.05916 -1.42554 D50 2.71830 -0.00048 0.00038 -0.06754 -0.06720 2.65110 D51 2.63264 0.00023 0.00019 -0.04942 -0.04967 2.58298 D52 0.64494 -0.00015 0.00026 -0.05234 -0.05218 0.59276 D53 -1.55355 -0.00029 0.00037 -0.06035 -0.06023 -1.61378 D54 1.84617 0.00044 -0.00027 0.11895 0.11856 1.96472 D55 -0.31439 0.00010 -0.00024 0.10948 0.10909 -0.20531 D56 -2.39244 0.00089 -0.00046 0.12982 0.12927 -2.26317 D57 -0.66560 -0.00022 -0.00009 -0.01372 -0.01335 -0.67895 D58 -2.83559 0.00086 -0.00038 0.00632 0.00627 -2.82932 D59 1.28516 0.00045 -0.00028 -0.01159 -0.01175 1.27342 D60 1.36867 -0.00022 -0.00016 -0.00943 -0.00944 1.35923 D61 -0.80132 0.00086 -0.00046 0.01062 0.01018 -0.79114 D62 -2.96376 0.00045 -0.00035 -0.00729 -0.00783 -2.97159 D63 -2.77664 -0.00013 -0.00027 -0.00906 -0.00910 -2.78574 D64 1.33655 0.00095 -0.00057 0.01098 0.01052 1.34708 D65 -0.82588 0.00054 -0.00047 -0.00693 -0.00749 -0.83337 D66 -1.04938 -0.00079 0.00144 -0.05880 -0.05779 -1.10717 D67 -2.96911 -0.00016 0.00142 -0.05122 -0.04934 -3.01845 D68 1.16771 -0.00029 0.00142 -0.04879 -0.04739 1.12032 D69 2.58741 0.00121 -0.00006 0.07912 0.07899 2.66640 D70 0.50696 0.00075 -0.00011 0.08586 0.08556 0.59252 D71 -1.57511 0.00009 -0.00002 0.07185 0.07201 -1.50310 D72 -1.57088 0.00202 -0.00001 0.07946 0.07936 -1.49152 D73 2.63186 0.00157 -0.00005 0.08619 0.08593 2.71780 D74 0.54979 0.00091 0.00003 0.07219 0.07238 0.62217 D75 0.62941 0.00082 0.00007 0.07371 0.07391 0.70332 D76 -1.45104 0.00037 0.00002 0.08045 0.08048 -1.37055 D77 2.75007 -0.00029 0.00011 0.06644 0.06693 2.81701 D78 2.93525 0.00080 -0.00234 -0.05967 -0.06256 2.87268 D79 0.92341 0.00091 -0.00244 -0.05405 -0.05602 0.86739 D80 -1.23086 0.00168 -0.00247 -0.04289 -0.04527 -1.27613 D81 -2.28579 -0.00057 0.00109 -0.02372 -0.02208 -2.30786 D82 1.00491 -0.00059 0.00222 0.01606 0.01876 1.02368 D83 -0.21877 -0.00066 0.00111 -0.03673 -0.03620 -0.25498 D84 3.07193 -0.00068 0.00225 0.00304 0.00463 3.07656 D85 1.86177 0.00044 0.00093 -0.00792 -0.00685 1.85492 D86 -1.13071 0.00042 0.00207 0.03185 0.03398 -1.09673 D87 -0.12463 -0.00067 0.00021 -0.12197 -0.12125 -0.24588 D88 -2.26133 0.00115 0.00009 -0.10537 -0.10498 -2.36631 D89 1.95788 0.00003 0.00026 -0.12641 -0.12623 1.83165 D90 -0.96537 0.00106 -0.00122 0.01833 0.01693 -0.94844 D91 3.06748 -0.00029 -0.00118 -0.02784 -0.02882 3.03867 D92 0.89581 -0.00037 -0.00061 -0.01380 -0.01442 0.88139 D93 -2.69143 -0.00070 -0.00816 -0.17034 -0.17880 -2.87022 D94 -0.44189 -0.00085 -0.00801 -0.15621 -0.16357 -0.60546 D95 1.77475 -0.00241 -0.00833 -0.21722 -0.22589 1.54886 D96 -0.26320 -0.00041 -0.00722 -0.13331 -0.14007 -0.40327 D97 -2.52658 -0.00060 -0.00728 -0.15299 -0.16038 -2.68696 D98 1.94385 -0.00207 -0.00750 -0.19328 -0.20113 1.74272 D99 2.91310 0.00128 -0.00046 0.05616 0.05574 2.96884 D100 0.67064 -0.00013 -0.00021 0.01368 0.01366 0.68430 D101 -1.49546 0.00032 0.00031 0.03767 0.03775 -1.45770 D102 2.98454 -0.00054 0.00112 0.02851 0.02986 3.01440 D103 -1.44554 -0.00014 0.00079 0.03634 0.03588 -1.40966 D104 0.79144 -0.00034 0.00095 0.02566 0.02763 0.81907 D105 -1.46332 -0.00092 0.00105 0.00050 0.00077 -1.46256 D106 0.78032 -0.00074 0.00107 -0.00460 -0.00266 0.77766 D107 3.00868 -0.00061 0.00121 0.00387 0.00500 3.01368 Item Value Threshold Converged? Maximum Force 0.004586 0.002500 NO RMS Force 0.000955 0.001667 YES Maximum Displacement 0.549950 0.010000 NO RMS Displacement 0.137029 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360572 0.000000 3 C 7.129525 4.358892 0.000000 4 C 2.668571 2.124150 5.992264 0.000000 5 C 2.308401 3.520625 7.289985 1.410611 0.000000 6 C 2.218515 2.207544 5.256618 1.397127 2.381229 7 C 6.535248 4.055278 1.522158 5.633357 6.944677 8 C 5.988632 4.668555 2.580392 5.753973 6.901831 9 C 4.475715 3.714061 3.195505 4.390546 5.444783 10 C 4.382621 2.564220 3.359345 3.629731 4.868925 11 N 3.541694 4.290461 8.257211 2.421539 1.353866 12 N 1.338290 4.436157 7.772811 2.375599 1.347742 13 N 1.339061 3.525687 5.907814 2.447842 2.820695 14 N 4.029950 1.311664 5.522693 1.383518 2.559842 15 N 3.559192 1.385580 4.075797 2.204501 3.521415 16 O 6.375661 5.406526 3.773243 6.402488 7.498977 17 O 3.965829 4.589965 4.535055 4.706761 5.486384 18 O 12.290977 9.064541 5.651213 10.761436 11.965958 19 O 10.516644 7.691440 4.817338 9.076216 10.137268 20 O 9.426478 5.352193 3.829948 7.336262 8.646709 21 O 11.475398 7.854272 5.642681 9.535916 10.689994 22 O 8.075257 4.739807 3.155661 6.266489 7.419884 23 O 5.700302 2.797415 2.433343 4.488446 5.848837 24 O 7.934537 4.446314 1.445955 6.362863 7.723037 25 O 9.959526 6.569386 3.309836 8.352323 9.618892 26 P 11.047678 7.718191 4.799071 9.374319 10.552109 27 P 8.648413 5.010180 2.637679 6.841933 8.126547 28 H 1.087394 5.394784 7.829798 3.755653 3.270622 29 H 5.419492 1.079539 3.930044 3.178693 4.553348 30 H 7.908913 5.432876 1.096430 6.977454 8.232541 31 H 6.491499 3.947010 1.094474 5.361929 6.584990 32 H 7.442087 4.808592 2.137454 6.506098 7.843222 33 H 6.552834 5.481557 2.710784 6.476837 7.560322 34 H 4.482199 3.594099 2.935946 4.211808 5.236365 35 H 4.433786 3.170393 4.245327 3.992416 5.119696 36 H 3.839241 5.271534 9.135254 3.319159 2.040357 37 H 4.352712 4.103604 8.139370 2.631277 2.051070 38 H 7.336860 6.069862 3.876946 7.241885 8.388920 39 H 2.992483 4.233524 5.068977 3.970432 4.615392 40 H 12.116653 9.113505 5.377578 10.770347 11.975442 41 H 9.992125 7.196018 4.857708 8.472285 9.473499 42 H 9.726958 5.613247 4.601333 7.498698 8.741508 6 7 8 9 10 6 C 0.000000 7 C 4.690003 0.000000 8 C 4.557471 1.548425 0.000000 9 C 3.131539 2.372468 1.534327 0.000000 10 C 2.530617 2.337448 2.369046 1.541537 0.000000 11 N 3.647511 8.029756 8.125635 6.703357 6.043639 12 N 2.675576 7.314340 6.982194 5.462585 5.157017 13 N 1.344597 5.223409 4.680650 3.181376 3.074671 14 N 2.294981 5.321860 5.813166 4.676856 3.669639 15 N 1.379806 3.475941 3.669038 2.504341 1.467499 16 O 5.125302 2.447099 1.411793 2.381020 2.884423 17 O 3.327952 3.642133 2.442022 1.393493 2.476789 18 O 10.440933 7.013408 7.995398 8.746563 8.938910 19 O 8.854941 6.337367 7.148174 7.515776 7.827801 20 O 7.277437 4.732502 6.204725 6.547645 5.961870 21 O 9.536835 7.002626 8.219540 8.609738 8.454653 22 O 6.196430 4.466307 5.526441 5.520173 5.385466 23 O 3.667981 1.438875 2.384731 2.369541 1.414850 24 O 5.872301 2.390729 3.807820 4.356717 4.072425 25 O 8.009527 4.667169 5.822450 6.458798 6.470639 26 P 9.176016 6.234250 7.306945 7.832286 7.902083 27 P 6.615217 3.886322 5.184573 5.527138 5.275256 28 H 3.207138 7.182971 6.434737 4.966751 5.096153 29 H 3.231847 3.747844 4.694639 4.063552 2.852092 30 H 6.171021 2.162714 2.843249 3.762521 4.225837 31 H 4.706053 2.177429 2.865978 2.984062 3.282012 32 H 5.581379 1.096982 2.188421 3.296326 3.112539 33 H 5.293162 2.227984 1.100623 2.195373 3.348777 34 H 3.131800 2.670059 2.144412 1.101624 2.140152 35 H 2.853113 2.980303 2.817586 2.169087 1.096992 36 H 4.419990 8.914143 8.911766 7.445950 6.895009 37 H 4.002881 8.022674 8.304811 6.965251 6.192376 38 H 6.008755 2.634111 1.946285 3.227790 3.644395 39 H 2.601080 4.225068 3.250248 1.910167 2.545674 40 H 10.332119 6.706207 7.552543 8.395312 8.727351 41 H 8.368126 6.365546 7.180440 7.349839 7.595358 42 H 7.610590 5.554190 6.993916 7.195866 6.573667 11 12 13 14 15 11 N 0.000000 12 N 2.325433 0.000000 13 N 4.173675 2.412781 0.000000 14 N 3.075854 3.718402 3.591097 0.000000 15 N 4.625699 4.033588 2.453371 2.258211 0.000000 16 O 8.766567 7.466450 5.078074 6.551742 4.326884 17 O 6.823763 5.165383 2.793915 5.340966 3.228721 18 O 12.576175 12.673271 11.234953 9.936752 9.325918 19 O 10.693768 10.805720 9.608866 8.373206 7.944738 20 O 9.136488 9.603877 8.392850 6.216795 6.041846 21 O 11.070174 11.602147 10.545869 8.513994 8.470223 22 O 7.951048 8.246104 7.169942 5.411400 5.228346 23 O 6.882854 6.343552 4.425646 4.095851 2.339677 24 O 8.533944 8.410170 6.749959 5.594393 4.579908 25 O 10.287131 10.348012 8.866447 7.516963 6.836975 26 P 11.090984 11.327580 10.052584 8.501948 8.100890 27 P 8.750507 8.941153 7.593902 5.926233 5.435881 28 H 4.381675 2.057168 2.059317 5.116364 4.479525 29 H 5.204440 5.512450 4.508381 2.129932 2.147123 30 H 9.228666 8.629145 6.686002 6.576495 5.058514 31 H 7.522196 7.065044 5.361786 4.963627 3.678166 32 H 8.909365 8.233176 6.114505 6.112639 4.326172 33 H 8.781080 7.573333 5.309864 6.571996 4.506554 34 H 6.422729 5.333576 3.311695 4.444152 2.580999 35 H 6.317441 5.284167 3.165887 4.167508 2.095766 36 H 1.009771 2.508898 4.718484 4.075116 5.510802 37 H 1.009531 3.237568 4.778162 2.799451 4.731576 38 H 9.632177 8.408630 6.031670 7.277076 5.106120 39 H 5.964977 4.212490 1.850238 4.786961 2.866719 40 H 12.673908 12.592219 11.030114 10.043731 9.229551 41 H 9.951717 10.184503 9.164433 7.757920 7.537715 42 H 9.095009 9.778163 8.784190 6.305232 6.459743 16 17 18 19 20 16 O 0.000000 17 O 2.705738 0.000000 18 O 9.042462 10.005515 0.000000 19 O 8.426677 8.712736 2.515174 0.000000 20 O 7.142572 7.938007 4.627396 4.462952 0.000000 21 O 9.360634 9.953740 2.603974 2.656665 3.215922 22 O 6.805268 6.823033 4.637433 3.057268 2.656668 23 O 3.026085 3.601270 7.837386 6.998159 4.724239 24 O 4.805325 5.740321 5.058781 4.550337 2.445219 25 O 6.907866 7.791895 2.552219 2.516273 2.548353 26 P 8.462030 9.134961 1.598972 1.611835 3.451674 27 P 6.309172 6.905946 4.105966 3.373465 1.601695 28 H 6.706467 4.174788 13.035227 11.245011 10.367601 29 H 5.452938 5.142131 8.335806 7.168317 4.378890 30 H 3.967925 4.971972 5.156568 4.524769 4.323590 31 H 4.220395 4.291865 5.906351 4.596018 4.116996 32 H 2.556438 4.428185 6.998506 6.716934 4.769902 33 H 2.080695 2.879458 7.640446 6.771673 6.522973 34 H 3.314131 2.081356 8.205638 6.736134 6.217419 35 H 2.778924 2.601904 9.835985 8.856307 6.744845 36 H 9.535785 7.436372 13.416228 11.450753 10.091308 37 H 9.016083 7.272679 12.159554 10.315323 8.600647 38 H 0.969472 3.647757 8.763845 8.412181 7.112269 39 H 3.530138 0.982041 10.551596 9.121041 8.206744 40 H 8.568583 9.596537 0.972820 2.667655 5.035680 41 H 8.512846 8.538244 3.373130 0.978723 4.382485 42 H 7.983419 8.573896 4.836467 4.520656 0.976604 21 22 23 24 25 21 O 0.000000 22 O 3.409796 0.000000 23 O 7.364796 4.581897 0.000000 24 O 4.685035 2.651738 2.831581 0.000000 25 O 2.599085 2.571318 5.337106 2.540991 0.000000 26 P 1.473044 3.144207 6.846467 4.101955 1.650773 27 P 3.202761 1.481843 4.165683 1.597241 1.644895 28 H 12.354712 8.947109 6.471043 8.746839 10.751988 29 H 7.063860 4.173636 2.520105 3.705137 5.825268 30 H 5.644449 3.623833 3.381828 2.071067 3.132906 31 H 5.670593 2.718156 2.702390 2.088580 3.615267 32 H 7.149756 5.040721 2.050030 2.570213 4.751697 33 H 8.144439 5.598062 3.326189 4.088773 5.695804 34 H 7.989800 4.795526 2.739990 4.133564 5.979629 35 H 9.394585 6.418033 2.078227 4.894994 7.367016 36 H 11.914710 8.797461 7.805910 9.470145 11.172433 37 H 10.497118 7.524067 6.844835 8.254426 9.903301 38 H 9.276271 7.011156 3.460583 4.796801 6.754553 39 H 10.284989 7.027296 3.873240 6.169835 8.271790 40 H 3.432844 4.850343 7.673464 4.999978 2.669906 41 H 2.764432 2.576954 6.853340 4.589389 2.920506 42 H 2.916413 2.744868 5.425201 3.294998 3.063613 26 27 28 29 30 26 P 0.000000 27 P 2.833182 0.000000 28 H 11.847837 9.515620 0.000000 29 H 7.003502 4.233300 6.437221 0.000000 30 H 4.572499 3.034457 8.523186 5.025826 0.000000 31 H 4.875431 2.761579 7.206284 3.694071 1.788532 32 H 6.389278 4.163354 8.073147 4.353978 2.493465 33 H 7.082341 5.320046 6.912615 5.506219 2.575818 34 H 7.212417 5.045378 5.033997 3.957889 3.503427 35 H 8.855530 6.197753 5.049396 3.492595 5.042509 36 H 11.928069 9.661935 4.487619 6.202553 10.076082 37 H 10.635938 8.336454 5.270120 4.876866 9.140682 38 H 8.333424 6.338367 7.675743 5.971626 3.887495 39 H 9.568330 7.240235 3.231685 4.956897 5.638708 40 H 2.170474 4.292758 12.801608 8.441474 4.721609 41 H 2.156126 3.297563 10.750310 6.726407 4.761064 42 H 3.535918 2.164096 10.703320 4.662879 5.120855 31 32 33 34 35 31 H 0.000000 32 H 3.063108 0.000000 33 H 2.926325 2.789340 0.000000 34 H 2.372120 3.734856 2.428320 0.000000 35 H 4.312359 3.482977 3.871306 3.034748 0.000000 36 H 8.359796 9.817810 9.523303 7.148004 7.136682 37 H 7.417272 8.870671 8.973442 6.630033 6.546470 38 H 4.526495 2.365041 2.354264 4.054552 3.553732 39 H 4.696771 5.063754 3.770022 2.388574 2.611970 40 H 5.677099 6.678587 7.096164 7.883402 9.605361 41 H 4.451941 6.864042 6.883473 6.496629 8.656299 42 H 4.715750 5.678363 7.308565 6.779225 7.385363 36 37 38 39 40 36 H 0.000000 37 H 1.745303 0.000000 38 H 10.428333 9.831325 0.000000 39 H 6.535976 6.483392 4.494804 0.000000 40 H 13.503992 12.329574 8.251823 10.206547 0.000000 41 H 10.684589 9.543774 8.603314 8.848224 3.619490 42 H 10.028172 8.474817 8.009686 8.764944 5.386697 41 42 41 H 0.000000 42 H 4.301224 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.675508 -0.302873 1.201209 2 6 0 -2.140291 -1.106952 -1.221660 3 6 0 1.135584 1.467611 0.059046 4 6 0 -3.938123 -1.704495 -0.261058 5 6 0 -5.081980 -2.332278 0.274949 6 6 0 -3.799361 -0.342543 0.017864 7 6 0 0.044845 2.260570 -0.646977 8 6 0 -0.839153 3.111358 0.297653 9 6 0 -1.942270 2.101131 0.639319 10 6 0 -2.130445 1.408698 -0.725036 11 7 0 -5.349290 -3.643921 0.072237 12 7 0 -5.942719 -1.600119 1.009443 13 7 0 -4.635534 0.411570 0.752757 14 7 0 -2.876414 -2.172638 -1.014542 15 7 0 -2.622200 0.032000 -0.596851 16 8 0 -1.439494 4.188918 -0.389089 17 8 0 -3.087622 2.701919 1.158014 18 8 0 6.597670 0.217491 0.793234 19 8 0 4.783208 -0.907990 2.122564 20 8 0 3.150135 -1.032415 -2.029005 21 8 0 5.593213 -1.984673 -0.167090 22 8 0 2.282795 -1.446324 0.447744 23 8 0 -0.855263 1.375167 -1.337071 24 8 0 1.884015 0.765477 -0.959603 25 8 0 4.191339 0.201168 -0.057135 26 15 0 5.347214 -0.763783 0.619529 27 15 0 2.788397 -0.490761 -0.565727 28 1 0 -6.398303 0.241997 1.803793 29 1 0 -1.221907 -1.076954 -1.788295 30 1 0 1.819580 2.145213 0.583607 31 1 0 0.715481 0.750748 0.771431 32 1 0 0.517555 2.896104 -1.405931 33 1 0 -0.309565 3.458281 1.197960 34 1 0 -1.511850 1.352190 1.322987 35 1 0 -2.842683 1.982739 -1.330498 36 1 0 -6.114661 -4.065682 0.578164 37 1 0 -4.658313 -4.232991 -0.369010 38 1 0 -0.735833 4.775642 -0.706092 39 1 0 -3.793914 2.021922 1.101787 40 1 0 6.365318 1.050015 1.239659 41 1 0 4.173560 -1.671164 2.184162 42 1 0 3.344719 -1.989426 -2.024432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2897290 0.0757269 0.0657142 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3051.8228441579 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.94813231 A.U. after 12 cycles Convg = 0.8017D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008350538 RMS 0.001894862 Step number 22 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D-01 RLast= 6.68D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00028 0.00267 0.00446 0.00548 0.01039 Eigenvalues --- 0.01312 0.01894 0.02105 0.02198 0.02230 Eigenvalues --- 0.02318 0.02350 0.02389 0.02435 0.02582 Eigenvalues --- 0.02897 0.03024 0.03155 0.03213 0.03939 Eigenvalues --- 0.04153 0.04337 0.04872 0.05166 0.05276 Eigenvalues --- 0.05331 0.05388 0.05478 0.05500 0.05536 Eigenvalues --- 0.05612 0.05688 0.05944 0.06093 0.06517 Eigenvalues --- 0.07399 0.07680 0.09146 0.10298 0.11575 Eigenvalues --- 0.12557 0.13678 0.13700 0.13816 0.14079 Eigenvalues --- 0.14652 0.15103 0.15486 0.15833 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16043 0.16090 Eigenvalues --- 0.16314 0.17249 0.17305 0.17529 0.18704 Eigenvalues --- 0.19188 0.20500 0.20771 0.21570 0.21721 Eigenvalues --- 0.22074 0.23133 0.23807 0.23852 0.24004 Eigenvalues --- 0.24499 0.25023 0.25031 0.25165 0.25994 Eigenvalues --- 0.26087 0.27554 0.28346 0.31006 0.34005 Eigenvalues --- 0.34040 0.34200 0.34232 0.34313 0.34653 Eigenvalues --- 0.37649 0.38908 0.39359 0.39808 0.41322 Eigenvalues --- 0.42681 0.43213 0.44071 0.44656 0.47545 Eigenvalues --- 0.48762 0.50303 0.50985 0.51166 0.51837 Eigenvalues --- 0.52504 0.53203 0.54763 0.55494 0.57780 Eigenvalues --- 0.61013 0.61139 0.62523 0.65376 0.76852 Eigenvalues --- 0.77181 0.79303 0.80600 0.93502 0.93970 Eigenvalues --- 0.99310 0.99393 0.99765 1.00793 1.16968 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.703 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.05504157 RMS(Int)= 0.00328738 Iteration 2 RMS(Cart)= 0.00341792 RMS(Int)= 0.00008631 Iteration 3 RMS(Cart)= 0.00003673 RMS(Int)= 0.00008296 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008296 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52900 -0.00090 0.00000 0.00006 0.00007 2.52907 R2 2.53046 0.00048 0.00000 0.00025 0.00025 2.53071 R3 2.05488 0.00008 0.00000 -0.00011 -0.00011 2.05477 R4 2.47869 0.00063 0.00000 0.00059 0.00056 2.47924 R5 2.61837 0.00047 0.00000 0.00210 0.00216 2.62053 R6 2.04003 0.00029 0.00000 0.00047 0.00047 2.04051 R7 2.87646 0.00038 0.00000 0.00100 0.00100 2.87746 R8 2.73246 -0.00047 0.00000 0.00168 0.00168 2.73414 R9 2.07195 0.00002 0.00000 -0.00038 -0.00038 2.07157 R10 2.06826 -0.00053 0.00000 -0.00086 -0.00086 2.06740 R11 2.66567 0.00040 0.00000 0.00040 0.00040 2.66607 R12 2.64019 -0.00007 0.00000 -0.00095 -0.00099 2.63920 R13 2.61447 -0.00168 0.00000 -0.00113 -0.00122 2.61325 R14 2.55844 -0.00196 0.00000 0.00001 0.00001 2.55844 R15 2.54686 0.00060 0.00000 0.00029 0.00029 2.54716 R16 2.54092 -0.00024 0.00000 -0.00011 -0.00012 2.54080 R17 2.60745 -0.00046 0.00000 -0.00243 -0.00235 2.60511 R18 2.92610 -0.00156 0.00000 -0.00700 -0.00699 2.91911 R19 2.71908 -0.00017 0.00000 0.00209 0.00207 2.72115 R20 2.07299 0.00001 0.00000 -0.00007 -0.00007 2.07292 R21 2.89946 0.00071 0.00000 0.00243 0.00246 2.90192 R22 2.66790 0.00229 0.00000 0.00758 0.00758 2.67548 R23 2.07988 -0.00053 0.00000 -0.00124 -0.00124 2.07864 R24 2.91308 0.00599 0.00000 0.00503 0.00503 2.91811 R25 2.63332 0.00084 0.00000 -0.00303 -0.00303 2.63029 R26 2.08177 0.00230 0.00000 0.00512 0.00512 2.08689 R27 2.77317 0.00144 0.00000 -0.00545 -0.00545 2.76773 R28 2.67368 -0.00045 0.00000 0.00276 0.00274 2.67642 R29 2.07301 -0.00008 0.00000 0.00046 0.00046 2.07347 R30 1.90819 -0.00074 0.00000 -0.00060 -0.00060 1.90759 R31 1.90774 -0.00079 0.00000 -0.00060 -0.00060 1.90714 R32 1.83204 0.00044 0.00000 0.00025 0.00025 1.83229 R33 1.85579 0.00491 0.00000 0.00357 0.00357 1.85936 R34 3.02162 -0.00277 0.00000 -0.00785 -0.00785 3.01377 R35 1.83836 -0.00015 0.00000 -0.00161 -0.00161 1.83675 R36 3.04593 -0.00162 0.00000 -0.00781 -0.00781 3.03812 R37 1.84952 -0.00348 0.00000 -0.00288 -0.00288 1.84663 R38 3.02676 -0.00389 0.00000 -0.00679 -0.00679 3.01998 R39 1.84551 -0.00383 0.00000 -0.00310 -0.00310 1.84241 R40 2.78365 -0.00118 0.00000 0.00043 0.00043 2.78408 R41 2.80028 -0.00122 0.00000 0.00159 0.00159 2.80186 R42 3.01835 -0.00542 0.00000 -0.00906 -0.00906 3.00928 R43 3.11951 -0.00124 0.00000 0.00727 0.00727 3.12678 R44 3.10840 -0.00138 0.00000 0.00437 0.00437 3.11277 A1 2.24498 -0.00141 0.00000 -0.00305 -0.00304 2.24194 A2 2.01795 0.00069 0.00000 0.00106 0.00105 2.01900 A3 2.02026 0.00072 0.00000 0.00198 0.00198 2.02224 A4 1.98390 0.00121 0.00000 0.00075 0.00052 1.98443 A5 2.19308 -0.00019 0.00000 0.00108 0.00102 2.19410 A6 2.10567 -0.00099 0.00000 -0.00096 -0.00103 2.10464 A7 1.87245 0.00050 0.00000 0.00034 0.00034 1.87279 A8 1.92515 -0.00038 0.00000 -0.00056 -0.00056 1.92460 A9 1.94772 0.00045 0.00000 0.00030 0.00030 1.94802 A10 1.89045 0.00028 0.00000 0.00130 0.00130 1.89175 A11 1.91683 -0.00078 0.00000 -0.00282 -0.00282 1.91401 A12 1.91011 -0.00007 0.00000 0.00141 0.00141 1.91152 A13 2.02474 -0.00000 0.00000 -0.00174 -0.00170 2.02304 A14 2.31670 0.00020 0.00000 0.00310 0.00317 2.31986 A15 1.94160 -0.00018 0.00000 -0.00103 -0.00132 1.94028 A16 2.13456 -0.00035 0.00000 -0.00042 -0.00045 2.13411 A17 2.07509 0.00075 0.00000 0.00101 0.00097 2.07606 A18 2.07351 -0.00041 0.00000 -0.00065 -0.00068 2.07283 A19 2.20691 -0.00160 0.00000 0.00070 0.00069 2.20760 A20 1.83424 0.00153 0.00000 0.00333 0.00322 1.83746 A21 2.24183 0.00007 0.00000 -0.00429 -0.00426 2.23757 A22 1.99584 -0.00083 0.00000 -0.00270 -0.00266 1.99319 A23 1.92854 0.00076 0.00000 -0.00397 -0.00392 1.92462 A24 1.89012 0.00002 0.00000 -0.00121 -0.00123 1.88889 A25 1.84788 -0.00029 0.00000 0.00023 0.00009 1.84797 A26 1.92811 0.00050 0.00000 0.00527 0.00528 1.93339 A27 1.86946 -0.00011 0.00000 0.00278 0.00279 1.87226 A28 1.75639 0.00194 0.00000 0.00891 0.00883 1.76522 A29 1.94485 -0.00031 0.00000 -0.00335 -0.00337 1.94147 A30 1.97961 -0.00154 0.00000 -0.00273 -0.00271 1.97690 A31 1.88088 -0.00015 0.00000 0.00136 0.00141 1.88228 A32 1.95123 -0.00064 0.00000 0.00007 0.00009 1.95133 A33 1.94113 0.00080 0.00000 -0.00301 -0.00304 1.93809 A34 1.75832 -0.00194 0.00000 -0.00521 -0.00530 1.75302 A35 1.97138 -0.00119 0.00000 -0.00260 -0.00257 1.96881 A36 1.88064 -0.00043 0.00000 -0.00389 -0.00392 1.87672 A37 2.00730 0.00397 0.00000 0.01773 0.01778 2.02507 A38 1.86668 0.00031 0.00000 -0.00299 -0.00302 1.86366 A39 1.96410 -0.00091 0.00000 -0.00403 -0.00407 1.96003 A40 1.96599 0.00608 0.00000 0.01236 0.01237 1.97836 A41 1.85822 -0.00066 0.00000 -0.00435 -0.00443 1.85379 A42 1.90996 -0.00043 0.00000 0.00615 0.00614 1.91609 A43 1.89396 -0.00373 0.00000 -0.00828 -0.00820 1.88576 A44 1.89816 -0.00102 0.00000 -0.00160 -0.00173 1.89644 A45 1.93780 -0.00024 0.00000 -0.00454 -0.00453 1.93326 A46 2.07064 -0.00001 0.00000 -0.00438 -0.00486 2.06578 A47 2.08934 -0.00021 0.00000 -0.00548 -0.00596 2.08338 A48 2.08755 0.00020 0.00000 -0.00456 -0.00507 2.08248 A49 2.06822 -0.00011 0.00000 0.00116 0.00117 2.06939 A50 1.94634 0.00237 0.00000 0.00194 0.00193 1.94828 A51 1.81497 -0.00045 0.00000 0.00111 0.00074 1.81571 A52 1.84885 -0.00202 0.00000 -0.00206 -0.00226 1.84660 A53 2.23344 -0.00321 0.00000 0.00110 0.00088 2.23432 A54 2.18885 0.00528 0.00000 -0.00445 -0.00463 2.18422 A55 1.88845 0.00042 0.00000 0.00002 0.00002 1.88847 A56 1.84553 0.00835 0.00000 0.02326 0.02326 1.86880 A57 1.96953 0.00196 0.00000 0.00832 0.00832 1.97785 A58 1.92454 -0.00070 0.00000 0.00713 0.00713 1.93167 A59 1.95208 -0.00329 0.00000 -0.00776 -0.00776 1.94432 A60 1.91958 0.00127 0.00000 0.00260 0.00229 1.92187 A61 2.09586 -0.00193 0.00000 -0.00243 -0.00243 2.09343 A62 2.06924 -0.00489 0.00000 -0.06177 -0.06177 2.00747 A63 1.80005 -0.00151 0.00000 -0.01700 -0.01695 1.78310 A64 2.02200 0.00133 0.00000 0.00779 0.00775 2.02975 A65 1.80635 -0.00674 0.00000 -0.00716 -0.00707 1.79929 A66 2.07401 -0.00261 0.00000 0.00106 0.00105 2.07507 A67 1.76147 0.00695 0.00000 0.02862 0.02861 1.79009 A68 1.96332 0.00239 0.00000 -0.01211 -0.01217 1.95115 A69 2.07580 -0.00223 0.00000 -0.00474 -0.00473 2.07106 A70 1.74017 -0.00027 0.00000 -0.01253 -0.01251 1.72767 A71 1.80503 0.00433 0.00000 0.02886 0.02887 1.83390 A72 2.07446 0.00001 0.00000 0.00722 0.00717 2.08163 A73 1.92922 0.00318 0.00000 -0.01112 -0.01113 1.91809 A74 1.80116 -0.00517 0.00000 -0.00434 -0.00427 1.79689 D1 0.00104 -0.00008 0.00000 0.00020 0.00020 0.00124 D2 -3.13732 0.00004 0.00000 0.00177 0.00177 -3.13555 D3 0.00536 -0.00010 0.00000 -0.00173 -0.00173 0.00363 D4 -3.13947 -0.00022 0.00000 -0.00330 -0.00330 3.14042 D5 0.04803 -0.00172 0.00000 -0.04349 -0.04353 0.00450 D6 -3.12868 -0.00065 0.00000 -0.01461 -0.01458 3.13992 D7 -0.04327 0.00123 0.00000 0.02534 0.02535 -0.01792 D8 -3.02415 0.00034 0.00000 0.06157 0.06164 -2.96251 D9 3.13149 0.00020 0.00000 -0.00198 -0.00199 3.12950 D10 0.15061 -0.00069 0.00000 0.03425 0.03429 0.18490 D11 -3.11468 -0.00023 0.00000 -0.00575 -0.00578 -3.12047 D12 1.08587 0.00016 0.00000 -0.00130 -0.00126 1.08461 D13 -0.95669 -0.00014 0.00000 -0.00171 -0.00171 -0.95841 D14 -1.05910 0.00019 0.00000 -0.00429 -0.00433 -1.06343 D15 3.14145 0.00058 0.00000 0.00015 0.00019 -3.14154 D16 1.09889 0.00028 0.00000 -0.00025 -0.00026 1.09863 D17 1.06810 0.00014 0.00000 -0.00268 -0.00271 1.06538 D18 -1.01454 0.00053 0.00000 0.00177 0.00181 -1.01273 D19 -3.05710 0.00023 0.00000 0.00136 0.00136 -3.05574 D20 -2.80888 -0.00004 0.00000 0.00932 0.00932 -2.79957 D21 1.39625 -0.00001 0.00000 0.00909 0.00908 1.40534 D22 -0.68896 0.00036 0.00000 0.00824 0.00824 -0.68072 D23 3.12972 -0.00037 0.00000 -0.01574 -0.01575 3.11398 D24 -0.00629 0.00016 0.00000 -0.00075 -0.00075 -0.00704 D25 -0.03240 0.00039 0.00000 0.00649 0.00649 -0.02591 D26 3.11477 0.00092 0.00000 0.02149 0.02149 3.13626 D27 0.01427 -0.00041 0.00000 -0.00099 -0.00099 0.01328 D28 3.13565 -0.00034 0.00000 -0.01425 -0.01430 3.12135 D29 -3.11114 -0.00101 0.00000 -0.01857 -0.01851 -3.12965 D30 0.01024 -0.00094 0.00000 -0.03182 -0.03182 -0.02157 D31 3.12621 0.00092 0.00000 0.02461 0.02457 -3.13241 D32 -0.03518 0.00166 0.00000 0.04604 0.04601 0.01083 D33 3.00353 0.00029 0.00000 -0.02210 -0.02203 2.98150 D34 0.14659 0.00031 0.00000 0.03487 0.03479 0.18138 D35 -0.14364 -0.00024 0.00000 -0.03707 -0.03699 -0.18063 D36 -3.00057 -0.00021 0.00000 0.01989 0.01982 -2.98075 D37 -0.00047 0.00004 0.00000 0.00112 0.00112 0.00065 D38 -3.13668 0.00055 0.00000 0.01558 0.01558 -3.12109 D39 -0.01330 0.00036 0.00000 0.00207 0.00208 -0.01122 D40 -3.12998 0.00026 0.00000 0.01831 0.01831 -3.11167 D41 0.01788 -0.00013 0.00000 0.00489 0.00488 0.02275 D42 3.00405 -0.00025 0.00000 -0.02950 -0.02942 2.97463 D43 3.13871 -0.00008 0.00000 -0.00865 -0.00866 3.13005 D44 -0.15830 -0.00021 0.00000 -0.04303 -0.04296 -0.20125 D45 -1.56276 0.00022 0.00000 -0.01541 -0.01541 -1.57817 D46 2.73021 -0.00049 0.00000 -0.02027 -0.02025 2.70995 D47 0.52366 -0.00008 0.00000 -0.01120 -0.01121 0.51245 D48 0.56467 0.00046 0.00000 -0.02191 -0.02190 0.54277 D49 -1.42554 -0.00025 0.00000 -0.02677 -0.02674 -1.45228 D50 2.65110 0.00016 0.00000 -0.01771 -0.01770 2.63340 D51 2.58298 0.00042 0.00000 -0.01591 -0.01592 2.56705 D52 0.59276 -0.00029 0.00000 -0.02077 -0.02077 0.57199 D53 -1.61378 0.00012 0.00000 -0.01171 -0.01173 -1.62551 D54 1.96472 -0.00062 0.00000 0.03040 0.03040 1.99513 D55 -0.20531 0.00013 0.00000 0.03594 0.03593 -0.16938 D56 -2.26317 -0.00025 0.00000 0.02841 0.02842 -2.23475 D57 -0.67895 0.00046 0.00000 0.00250 0.00253 -0.67642 D58 -2.82932 -0.00246 0.00000 -0.01413 -0.01411 -2.84342 D59 1.27342 -0.00016 0.00000 -0.00429 -0.00428 1.26914 D60 1.35923 0.00094 0.00000 0.00331 0.00333 1.36256 D61 -0.79114 -0.00198 0.00000 -0.01332 -0.01331 -0.80445 D62 -2.97159 0.00032 0.00000 -0.00348 -0.00348 -2.97507 D63 -2.78574 0.00143 0.00000 0.00052 0.00054 -2.78520 D64 1.34708 -0.00149 0.00000 -0.01611 -0.01610 1.33098 D65 -0.83337 0.00081 0.00000 -0.00627 -0.00627 -0.83965 D66 -1.10717 0.00089 0.00000 -0.00090 -0.00095 -1.10812 D67 -3.01845 -0.00116 0.00000 -0.01050 -0.01045 -3.02890 D68 1.12032 -0.00077 0.00000 -0.00959 -0.00959 1.11073 D69 2.66640 -0.00266 0.00000 0.00920 0.00915 2.67555 D70 0.59252 -0.00113 0.00000 0.01509 0.01505 0.60757 D71 -1.50310 -0.00022 0.00000 0.01967 0.01969 -1.48341 D72 -1.49152 -0.00338 0.00000 0.01164 0.01160 -1.47992 D73 2.71780 -0.00184 0.00000 0.01753 0.01750 2.73530 D74 0.62217 -0.00093 0.00000 0.02211 0.02214 0.64432 D75 0.70332 -0.00150 0.00000 0.01659 0.01657 0.71989 D76 -1.37055 0.00004 0.00000 0.02249 0.02247 -1.34808 D77 2.81701 0.00094 0.00000 0.02706 0.02711 2.84412 D78 2.87268 0.00192 0.00000 -0.02142 -0.02144 2.85124 D79 0.86739 0.00257 0.00000 -0.02492 -0.02490 0.84248 D80 -1.27613 -0.00025 0.00000 -0.03162 -0.03162 -1.30775 D81 -2.30786 0.00124 0.00000 -0.00032 -0.00026 -2.30812 D82 1.02368 0.00102 0.00000 0.04215 0.04220 1.06588 D83 -0.25498 0.00164 0.00000 -0.00368 -0.00374 -0.25872 D84 3.07656 0.00142 0.00000 0.03879 0.03872 3.11528 D85 1.85492 -0.00148 0.00000 -0.01506 -0.01505 1.83987 D86 -1.09673 -0.00170 0.00000 0.02740 0.02742 -1.06931 D87 -0.24588 0.00027 0.00000 -0.03360 -0.03359 -0.27947 D88 -2.36631 -0.00452 0.00000 -0.04124 -0.04125 -2.40756 D89 1.83165 -0.00078 0.00000 -0.03132 -0.03136 1.80029 D90 -0.94844 -0.00249 0.00000 -0.02731 -0.02733 -0.97577 D91 3.03867 0.00129 0.00000 -0.01998 -0.01999 3.01868 D92 0.88139 0.00245 0.00000 -0.00406 -0.00403 0.87736 D93 -2.87022 -0.00342 0.00000 -0.19203 -0.19213 -3.06235 D94 -0.60546 -0.00495 0.00000 -0.19600 -0.19605 -0.80151 D95 1.54886 0.00205 0.00000 -0.18843 -0.18828 1.36057 D96 -0.40327 -0.00421 0.00000 -0.17333 -0.17331 -0.57658 D97 -2.68696 -0.00241 0.00000 -0.16867 -0.16876 -2.85572 D98 1.74272 0.00206 0.00000 -0.16748 -0.16740 1.57532 D99 2.96884 -0.00169 0.00000 0.00371 0.00369 2.97254 D100 0.68430 0.00153 0.00000 0.01597 0.01597 0.70027 D101 -1.45770 0.00153 0.00000 0.02943 0.02944 -1.42826 D102 3.01440 0.00001 0.00000 0.01889 0.01897 3.03337 D103 -1.40966 -0.00129 0.00000 0.00766 0.00765 -1.40202 D104 0.81907 0.00155 0.00000 0.02137 0.02130 0.84038 D105 -1.46256 -0.00125 0.00000 0.00715 0.00715 -1.45541 D106 0.77766 0.00082 0.00000 0.01390 0.01387 0.79153 D107 3.01368 -0.00069 0.00000 0.01326 0.01330 3.02698 Item Value Threshold Converged? Maximum Force 0.008351 0.002500 NO RMS Force 0.001895 0.001667 NO Maximum Displacement 0.307957 0.010000 NO RMS Displacement 0.054490 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361227 0.000000 3 C 7.195486 4.402570 0.000000 4 C 2.671420 2.124475 6.066579 0.000000 5 C 2.309370 3.521659 7.371054 1.410821 0.000000 6 C 2.220032 2.205586 5.317150 1.396604 2.379697 7 C 6.554938 4.068045 1.522688 5.657831 6.970410 8 C 6.007572 4.673414 2.575506 5.773981 6.923613 9 C 4.500474 3.724987 3.210800 4.418348 5.472992 10 C 4.373660 2.563186 3.376138 3.624635 4.861661 11 N 3.541990 4.293115 8.350029 2.421428 1.353871 12 N 1.338328 4.436366 7.849306 2.376592 1.347898 13 N 1.339194 3.523130 5.962208 2.447744 2.818933 14 N 4.031931 1.311960 5.602009 1.382874 2.561217 15 N 3.557992 1.386725 4.113088 2.205818 3.521423 16 O 6.370057 5.408782 3.767214 6.402588 7.495845 17 O 3.996389 4.609026 4.541873 4.739060 5.517855 18 O 12.318964 9.066733 5.634944 10.796515 12.012295 19 O 10.554849 7.665317 4.827595 9.102607 10.181414 20 O 9.463463 5.374782 3.813211 7.384540 8.705387 21 O 11.480123 7.802291 5.580792 9.538270 10.715386 22 O 8.167740 4.788145 3.162850 6.370269 7.541194 23 O 5.692697 2.786759 2.431362 4.479559 5.839564 24 O 7.986355 4.483555 1.446845 6.423564 7.790003 25 O 10.015772 6.606447 3.283336 8.426067 9.706206 26 P 11.070545 7.698024 4.766553 9.399419 10.594213 27 P 8.715963 5.053154 2.632375 6.921909 8.218652 28 H 1.087336 5.395125 7.890838 3.758435 3.271726 29 H 5.420003 1.079789 3.950122 3.179362 4.555128 30 H 7.984414 5.477760 1.096229 7.059271 8.324486 31 H 6.587684 4.009071 1.094019 5.468631 6.700682 32 H 7.439937 4.807937 2.136972 6.508164 7.844852 33 H 6.593319 5.491542 2.698468 6.514551 7.604136 34 H 4.544719 3.611982 2.951677 4.271075 5.301497 35 H 4.413491 3.163150 4.246098 3.970818 5.095071 36 H 3.836517 5.270153 9.223607 3.315908 2.037236 37 H 4.349901 4.104290 8.228815 2.627541 2.047357 38 H 7.331568 6.074788 3.864371 7.243496 8.386984 39 H 3.021213 4.276798 5.106749 4.019399 4.656914 40 H 12.155312 9.131989 5.378404 10.817866 12.031640 41 H 9.879237 7.016133 4.692017 8.358218 9.388932 42 H 9.889056 5.766315 4.614315 7.685504 8.943330 6 7 8 9 10 6 C 0.000000 7 C 4.709490 0.000000 8 C 4.574556 1.544724 0.000000 9 C 3.158006 2.379269 1.535629 0.000000 10 C 2.523919 2.341403 2.366888 1.544199 0.000000 11 N 3.645970 8.060115 8.151161 6.734804 6.037140 12 N 2.674669 7.337471 7.003195 5.489264 5.147826 13 N 1.344536 5.239025 4.696571 3.204938 3.064829 14 N 2.292983 5.348174 5.832812 4.704192 3.665106 15 N 1.378563 3.486821 3.673082 2.514471 1.464617 16 O 5.125433 2.444413 1.415804 2.386483 2.887203 17 O 3.361721 3.646215 2.439749 1.391887 2.491632 18 O 10.459226 7.021697 7.989790 8.728635 8.930982 19 O 8.869498 6.349442 7.159285 7.507207 7.808332 20 O 7.305425 4.712705 6.180605 6.538684 5.954256 21 O 9.515954 6.935357 8.154403 8.549163 8.382861 22 O 6.271262 4.465851 5.521065 5.528819 5.395581 23 O 3.659575 1.439968 2.382652 2.368933 1.416299 24 O 5.918836 2.392167 3.804451 4.368759 4.085414 25 O 8.055896 4.651323 5.793291 6.443159 6.465883 26 P 9.180892 6.209619 7.276269 7.797330 7.866008 27 P 6.671793 3.880483 5.172733 5.530952 5.282410 28 H 3.208941 7.200226 6.452313 4.988235 5.086871 29 H 3.229982 3.751281 4.690109 4.064524 2.853498 30 H 6.236824 2.162625 2.839836 3.779317 4.240458 31 H 4.794917 2.177766 2.860071 3.003084 3.307607 32 H 5.580539 1.096942 2.188956 3.300231 3.107672 33 H 5.325342 2.222283 1.099969 2.196093 3.347008 34 H 3.188129 2.674344 2.144579 1.104336 2.142132 35 H 2.834219 2.967258 2.808487 2.176113 1.097233 36 H 4.415259 8.940965 8.933787 7.472015 6.885056 37 H 3.998216 8.051820 8.327081 6.991871 6.185606 38 H 6.010052 2.632099 1.949929 3.233232 3.649834 39 H 2.652696 4.247943 3.258841 1.926051 2.575784 40 H 10.364564 6.738052 7.567056 8.392420 8.738696 41 H 8.222898 6.190776 7.001410 7.156027 7.392032 42 H 7.761795 5.582888 7.018025 7.260210 6.659290 11 12 13 14 15 11 N 0.000000 12 N 2.325101 0.000000 13 N 4.171747 2.411167 0.000000 14 N 3.078414 3.719579 3.589581 0.000000 15 N 4.626999 4.032153 2.449664 2.259812 0.000000 16 O 8.763355 7.460821 5.074515 6.551968 4.328789 17 O 6.856457 5.195775 2.828330 5.370826 3.248097 18 O 12.644544 12.714299 11.249332 9.984577 9.320930 19 O 10.758391 10.853269 9.629848 8.403730 7.923613 20 O 9.213733 9.654969 8.414893 6.275800 6.052323 21 O 11.124178 11.625246 10.526877 8.521633 8.414109 22 O 8.098425 8.359425 7.239252 5.527768 5.264296 23 O 6.874115 6.334226 4.417339 4.085668 2.331565 24 O 8.612908 8.471946 6.790660 5.662246 4.609333 25 O 10.400417 10.424917 8.903345 7.605897 6.855997 26 P 11.158044 11.366051 10.056541 8.536518 8.074754 27 P 8.863440 9.025423 7.643687 6.018261 5.465665 28 H 4.382011 2.057827 2.060648 5.118291 4.477834 29 H 5.208501 5.513057 4.505483 2.130968 2.147748 30 H 9.335067 8.717216 6.747207 6.662317 5.096214 31 H 7.652065 7.175217 5.442746 5.075504 3.732916 32 H 8.913569 8.232413 6.110603 6.116211 4.324060 33 H 8.831676 7.617915 5.343365 6.608424 4.515376 34 H 6.493388 5.399605 3.368407 4.499392 2.599804 35 H 6.289061 5.260011 3.147602 4.141103 2.092188 36 H 1.009452 2.506087 4.713567 4.075174 5.507747 37 H 1.009215 3.233955 4.773028 2.801175 4.730666 38 H 9.630304 8.403590 6.028621 7.279465 5.110275 39 H 6.007314 4.245053 1.892910 4.836818 2.908649 40 H 12.750363 12.642630 11.057547 10.105002 9.240787 41 H 9.907100 10.096195 9.021880 7.655581 7.347161 42 H 9.324519 9.965770 8.922357 6.509782 6.585053 16 17 18 19 20 16 O 0.000000 17 O 2.712798 0.000000 18 O 9.052253 9.973053 0.000000 19 O 8.447521 8.693449 2.491726 0.000000 20 O 7.119158 7.928844 4.633848 4.436847 0.000000 21 O 9.294944 9.889157 2.606870 2.654073 3.132758 22 O 6.803155 6.828007 4.558019 2.971221 2.650541 23 O 3.039406 3.611584 7.827611 6.966174 4.699061 24 O 4.801779 5.748593 5.060302 4.554183 2.425896 25 O 6.880777 7.765332 2.544921 2.545554 2.576145 26 P 8.438504 9.090567 1.594817 1.607703 3.424709 27 P 6.298936 6.905539 4.075379 3.346477 1.598103 28 H 6.699316 4.201404 13.059462 11.285332 10.400374 29 H 5.455752 5.153897 8.319402 7.110212 4.384655 30 H 3.955329 4.975583 5.155534 4.581605 4.309958 31 H 4.218423 4.302508 5.847082 4.563898 4.100722 32 H 2.550213 4.430153 7.041325 6.754819 4.749068 33 H 2.081558 2.869727 7.624930 6.791917 6.494758 34 H 3.320256 2.079307 8.167247 6.712869 6.205507 35 H 2.770904 2.635898 9.823991 8.833769 6.721733 36 H 9.529905 7.463410 13.478544 11.511259 10.165807 37 H 9.013769 7.300159 12.224900 10.368079 8.681607 38 H 0.969604 3.651784 8.784362 8.443836 7.086764 39 H 3.532320 0.983931 10.545236 9.124372 8.231720 40 H 8.601920 9.575980 0.971966 2.658755 5.058623 41 H 8.341131 8.336951 3.368482 0.977197 4.269885 42 H 8.009908 8.641566 4.693039 4.394227 0.974964 21 22 23 24 25 21 O 0.000000 22 O 3.331073 0.000000 23 O 7.271558 4.563933 0.000000 24 O 4.611292 2.653851 2.828622 0.000000 25 O 2.591970 2.564006 5.320070 2.534799 0.000000 26 P 1.473274 3.063580 6.797837 4.073227 1.654620 27 P 3.126403 1.482682 4.151606 1.592445 1.647210 28 H 12.359172 9.034182 6.463923 8.794554 10.801295 29 H 6.979484 4.183745 2.508763 3.723774 5.841209 30 H 5.607723 3.642326 3.380379 2.072632 3.105009 31 H 5.598818 2.720292 2.698641 2.086995 3.574143 32 H 7.089998 5.041960 2.052995 2.571217 4.747720 33 H 8.086059 5.588410 3.319218 4.080111 5.655005 34 H 7.928319 4.800393 2.726350 4.142860 5.958583 35 H 9.308825 6.420790 2.076506 4.890694 7.348917 36 H 11.970109 8.939439 7.794151 9.545142 11.281694 37 H 10.548972 7.668371 6.835092 8.332699 10.018748 38 H 9.211877 7.005064 3.478675 4.789838 6.724183 39 H 10.253052 7.071535 3.900617 6.208507 8.281282 40 H 3.436594 4.780238 7.687460 5.024075 2.664266 41 H 2.821171 2.368458 6.636669 4.433847 2.859434 42 H 2.697758 2.763867 5.480250 3.299891 3.007000 26 27 28 29 30 26 P 0.000000 27 P 2.785038 0.000000 28 H 11.868717 9.577946 0.000000 29 H 6.956605 4.250399 6.437233 0.000000 30 H 4.564279 3.034599 8.594231 5.045979 0.000000 31 H 4.813926 2.750894 7.295507 3.721549 1.788891 32 H 6.385580 4.159792 8.069583 4.351243 2.492189 33 H 7.051153 5.302124 6.952224 5.500144 2.567258 34 H 7.166832 5.045640 5.091997 3.952693 3.526363 35 H 8.811075 6.191737 5.031799 3.493293 5.038484 36 H 11.992134 9.770546 4.485368 6.202530 10.179494 37 H 10.699514 8.449501 5.267293 4.879657 9.243350 38 H 8.315558 6.324310 7.668335 5.977769 3.864168 39 H 9.553490 7.276045 3.245512 4.995122 5.671853 40 H 2.171531 4.277246 12.835725 8.443527 4.736904 41 H 2.156169 3.149534 10.638108 6.515021 4.647355 42 H 3.383350 2.154429 10.856852 4.796522 5.108209 31 32 33 34 35 31 H 0.000000 32 H 3.062497 0.000000 33 H 2.908708 2.792022 0.000000 34 H 2.390829 3.739080 2.428868 0.000000 35 H 4.328436 3.453938 3.864437 3.043658 0.000000 36 H 8.483445 9.819727 9.570703 7.212166 7.108335 37 H 7.540568 8.876266 9.017982 6.690118 6.520006 38 H 4.516506 2.363177 2.351629 4.059088 3.545695 39 H 4.745776 5.077677 3.774628 2.416237 2.653152 40 H 5.626546 6.751761 7.097237 7.855858 9.615083 41 H 4.248388 6.716024 6.719132 6.295712 8.449044 42 H 4.743650 5.691418 7.311402 6.837956 7.459571 36 37 38 39 40 36 H 0.000000 37 H 1.742174 0.000000 38 H 10.423859 9.831248 0.000000 39 H 6.569457 6.523854 4.496438 0.000000 40 H 13.572794 12.402476 8.298548 10.209707 0.000000 41 H 10.641550 9.496772 8.443946 8.675439 3.593080 42 H 10.253954 8.710802 8.019010 8.881846 5.268499 41 42 41 H 0.000000 42 H 4.150124 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.710355 -0.253835 1.181307 2 6 0 -2.145622 -1.141697 -1.169157 3 6 0 1.177302 1.483739 0.034124 4 6 0 -3.980139 -1.697702 -0.253295 5 6 0 -5.145039 -2.298513 0.268675 6 6 0 -3.817827 -0.338531 0.023850 7 6 0 0.060997 2.239760 -0.673603 8 6 0 -0.812873 3.102296 0.263710 9 6 0 -1.913160 2.102087 0.647257 10 6 0 -2.115997 1.378321 -0.701658 11 7 0 -5.446440 -3.600424 0.051537 12 7 0 -6.000377 -1.546164 0.989227 13 7 0 -4.649034 0.435539 0.743354 14 7 0 -2.928068 -2.182484 -1.008592 15 7 0 -2.616868 0.009679 -0.556567 16 8 0 -1.422205 4.168733 -0.440511 17 8 0 -3.039221 2.718732 1.184921 18 8 0 6.596710 0.170212 0.844837 19 8 0 4.778977 -0.967637 2.113633 20 8 0 3.161009 -1.045806 -2.016946 21 8 0 5.554198 -1.969391 -0.218667 22 8 0 2.342348 -1.423393 0.475561 23 8 0 -0.839885 1.316031 -1.312856 24 8 0 1.912241 0.755450 -0.977221 25 8 0 4.216572 0.244565 -0.052957 26 15 0 5.333442 -0.776138 0.616768 27 15 0 2.826844 -0.479690 -0.560313 28 1 0 -6.428950 0.307342 1.773760 29 1 0 -1.212155 -1.132667 -1.711836 30 1 0 1.863088 2.186981 0.520814 31 1 0 0.782397 0.784667 0.777243 32 1 0 0.510185 2.855407 -1.462584 33 1 0 -0.270115 3.471006 1.146546 34 1 0 -1.467268 1.366520 1.339846 35 1 0 -2.818789 1.945050 -1.325215 36 1 0 -6.215265 -4.006597 0.564299 37 1 0 -4.753858 -4.206354 -0.362822 38 1 0 -0.722013 4.750689 -0.773963 39 1 0 -3.772675 2.063921 1.147676 40 1 0 6.379809 0.996519 1.308397 41 1 0 4.031397 -1.596815 2.126812 42 1 0 3.505755 -1.956779 -1.974121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2925987 0.0752130 0.0654251 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3053.1361035802 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95119372 A.U. after 12 cycles Convg = 0.6122D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003255321 RMS 0.000863764 Step number 23 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00024 0.00265 0.00442 0.00550 0.00999 Eigenvalues --- 0.01310 0.01861 0.02106 0.02195 0.02230 Eigenvalues --- 0.02304 0.02345 0.02385 0.02432 0.02538 Eigenvalues --- 0.02897 0.02999 0.03190 0.03299 0.03856 Eigenvalues --- 0.04154 0.04345 0.04889 0.05160 0.05271 Eigenvalues --- 0.05321 0.05385 0.05474 0.05499 0.05534 Eigenvalues --- 0.05575 0.05681 0.05980 0.06110 0.06471 Eigenvalues --- 0.07412 0.07683 0.09317 0.10341 0.11573 Eigenvalues --- 0.12896 0.13434 0.13713 0.13828 0.14026 Eigenvalues --- 0.14506 0.14771 0.15146 0.15661 0.15997 Eigenvalues --- 0.16002 0.16002 0.16008 0.16069 0.16089 Eigenvalues --- 0.16264 0.17271 0.17384 0.17811 0.18557 Eigenvalues --- 0.19520 0.20151 0.20761 0.21440 0.21944 Eigenvalues --- 0.22065 0.23067 0.23644 0.23850 0.24380 Eigenvalues --- 0.24769 0.25017 0.25030 0.25578 0.26103 Eigenvalues --- 0.26771 0.27512 0.28432 0.31243 0.34008 Eigenvalues --- 0.34040 0.34196 0.34232 0.34314 0.34601 Eigenvalues --- 0.37577 0.38810 0.39315 0.39805 0.41329 Eigenvalues --- 0.43110 0.43221 0.44085 0.44684 0.47526 Eigenvalues --- 0.48570 0.50307 0.50987 0.51167 0.51754 Eigenvalues --- 0.52033 0.53144 0.54523 0.55456 0.57772 Eigenvalues --- 0.60797 0.61139 0.62529 0.65330 0.75862 Eigenvalues --- 0.76906 0.77271 0.80630 0.93497 0.93951 Eigenvalues --- 0.99326 0.99376 0.99808 1.00899 1.16866 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.60047 -0.60047 Cosine: 0.983 > 0.970 Length: 1.084 GDIIS step was calculated using 2 of the last 23 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.239 Iteration 1 RMS(Cart)= 0.10073174 RMS(Int)= 0.00956776 Iteration 2 RMS(Cart)= 0.01177201 RMS(Int)= 0.00041470 Iteration 3 RMS(Cart)= 0.00036865 RMS(Int)= 0.00017519 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017519 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52907 -0.00052 0.00001 0.00007 0.00007 2.52914 R2 2.53071 0.00032 0.00004 0.00014 0.00017 2.53088 R3 2.05477 0.00009 -0.00002 0.00006 0.00004 2.05481 R4 2.47924 0.00019 0.00008 -0.00096 -0.00090 2.47834 R5 2.62053 0.00012 0.00031 0.00207 0.00246 2.62299 R6 2.04051 0.00004 0.00007 0.00024 0.00030 2.04081 R7 2.87746 0.00014 0.00014 -0.00149 -0.00134 2.87612 R8 2.73414 -0.00057 0.00024 0.00047 0.00071 2.73485 R9 2.07157 0.00009 -0.00005 -0.00054 -0.00060 2.07097 R10 2.06740 -0.00015 -0.00012 0.00061 0.00048 2.06788 R11 2.66607 0.00018 0.00006 -0.00044 -0.00038 2.66569 R12 2.63920 0.00003 -0.00014 -0.00078 -0.00095 2.63825 R13 2.61325 -0.00055 -0.00017 0.00125 0.00097 2.61423 R14 2.55844 -0.00089 0.00000 0.00223 0.00224 2.56068 R15 2.54716 0.00022 0.00004 -0.00022 -0.00018 2.54697 R16 2.54080 0.00006 -0.00002 -0.00097 -0.00098 2.53983 R17 2.60511 -0.00006 -0.00034 0.00086 0.00060 2.60571 R18 2.91911 -0.00049 -0.00100 0.00164 0.00067 2.91977 R19 2.72115 -0.00026 0.00030 0.00024 0.00046 2.72161 R20 2.07292 -0.00003 -0.00001 0.00043 0.00042 2.07334 R21 2.90192 -0.00020 0.00035 0.00138 0.00182 2.90374 R22 2.67548 0.00027 0.00109 0.00043 0.00152 2.67700 R23 2.07864 -0.00013 -0.00018 0.00016 -0.00002 2.07862 R24 2.91811 0.00208 0.00072 -0.00440 -0.00366 2.91445 R25 2.63029 -0.00064 -0.00044 -0.00007 -0.00050 2.62978 R26 2.08689 0.00088 0.00074 -0.00001 0.00072 2.08761 R27 2.76773 0.00105 -0.00078 -0.00394 -0.00472 2.76301 R28 2.67642 -0.00047 0.00039 0.00081 0.00112 2.67754 R29 2.07347 -0.00010 0.00007 0.00137 0.00144 2.07491 R30 1.90759 -0.00021 -0.00009 0.00077 0.00068 1.90827 R31 1.90714 -0.00024 -0.00009 0.00080 0.00072 1.90786 R32 1.83229 0.00024 0.00004 -0.00012 -0.00008 1.83221 R33 1.85936 0.00238 0.00051 -0.00072 -0.00021 1.85915 R34 3.01377 -0.00029 -0.00113 -0.00533 -0.00645 3.00731 R35 1.83675 0.00013 -0.00023 0.00042 0.00019 1.83694 R36 3.03812 -0.00173 -0.00112 -0.00748 -0.00860 3.02952 R37 1.84663 -0.00001 -0.00041 0.00403 0.00361 1.85025 R38 3.01998 -0.00280 -0.00097 -0.00475 -0.00572 3.01426 R39 1.84241 -0.00086 -0.00044 0.00231 0.00186 1.84428 R40 2.78408 0.00022 0.00006 0.00266 0.00272 2.78681 R41 2.80186 0.00054 0.00023 0.00457 0.00480 2.80666 R42 3.00928 -0.00238 -0.00130 -0.00677 -0.00807 3.00122 R43 3.12678 -0.00024 0.00104 0.01042 0.01147 3.13824 R44 3.11277 -0.00013 0.00063 0.00831 0.00894 3.12171 A1 2.24194 -0.00048 -0.00044 -0.00074 -0.00117 2.24076 A2 2.01900 0.00025 0.00015 0.00031 0.00046 2.01946 A3 2.02224 0.00023 0.00028 0.00041 0.00070 2.02293 A4 1.98443 0.00054 0.00008 -0.00005 0.00005 1.98448 A5 2.19410 -0.00004 0.00015 -0.00029 -0.00021 2.19388 A6 2.10464 -0.00050 -0.00015 0.00038 0.00016 2.10481 A7 1.87279 0.00064 0.00005 0.00006 0.00011 1.87291 A8 1.92460 -0.00023 -0.00008 0.00075 0.00067 1.92527 A9 1.94802 0.00010 0.00004 -0.00248 -0.00244 1.94559 A10 1.89175 -0.00004 0.00019 -0.00157 -0.00138 1.89037 A11 1.91401 -0.00042 -0.00041 0.00153 0.00113 1.91513 A12 1.91152 -0.00005 0.00020 0.00168 0.00188 1.91340 A13 2.02304 0.00008 -0.00024 -0.00052 -0.00072 2.02232 A14 2.31986 -0.00002 0.00045 0.00118 0.00165 2.32152 A15 1.94028 -0.00006 -0.00019 -0.00067 -0.00098 1.93929 A16 2.13411 -0.00012 -0.00006 0.00050 0.00042 2.13453 A17 2.07606 0.00034 0.00014 -0.00029 -0.00017 2.07589 A18 2.07283 -0.00021 -0.00010 -0.00035 -0.00047 2.07236 A19 2.20760 -0.00082 0.00010 0.00128 0.00133 2.20893 A20 1.83746 0.00054 0.00046 0.00090 0.00140 1.83887 A21 2.23757 0.00028 -0.00061 -0.00242 -0.00309 2.23448 A22 1.99319 -0.00071 -0.00038 0.00059 0.00043 1.99362 A23 1.92462 0.00060 -0.00056 -0.00778 -0.00817 1.91645 A24 1.88889 0.00022 -0.00018 0.00297 0.00269 1.89158 A25 1.84797 -0.00007 0.00001 0.00465 0.00418 1.85216 A26 1.93339 0.00012 0.00076 -0.00446 -0.00365 1.92974 A27 1.87226 -0.00014 0.00040 0.00412 0.00466 1.87692 A28 1.76522 0.00051 0.00127 0.00021 0.00111 1.76633 A29 1.94147 0.00006 -0.00048 -0.00004 -0.00050 1.94098 A30 1.97690 -0.00065 -0.00039 0.00170 0.00147 1.97837 A31 1.88228 -0.00022 0.00020 0.00155 0.00184 1.88413 A32 1.95133 -0.00020 0.00001 -0.00053 -0.00037 1.95095 A33 1.93809 0.00051 -0.00044 -0.00258 -0.00310 1.93499 A34 1.75302 -0.00056 -0.00076 -0.00355 -0.00476 1.74826 A35 1.96881 -0.00037 -0.00037 0.00071 0.00054 1.96935 A36 1.87672 -0.00016 -0.00056 -0.00182 -0.00235 1.87437 A37 2.02507 0.00099 0.00255 0.00571 0.00848 2.03356 A38 1.86366 0.00025 -0.00043 -0.00400 -0.00444 1.85922 A39 1.96003 -0.00021 -0.00058 0.00183 0.00116 1.96119 A40 1.97836 0.00221 0.00178 0.00371 0.00569 1.98404 A41 1.85379 -0.00033 -0.00064 -0.00771 -0.00889 1.84490 A42 1.91609 -0.00036 0.00088 0.00154 0.00248 1.91857 A43 1.88576 -0.00137 -0.00118 -0.00289 -0.00381 1.88195 A44 1.89644 -0.00035 -0.00025 0.00117 0.00079 1.89723 A45 1.93326 0.00017 -0.00065 0.00412 0.00359 1.93685 A46 2.06578 -0.00001 -0.00070 -0.00670 -0.00828 2.05749 A47 2.08338 -0.00005 -0.00086 -0.00637 -0.00811 2.07527 A48 2.08248 0.00008 -0.00073 -0.00721 -0.00890 2.07358 A49 2.06939 -0.00009 0.00017 0.00069 0.00085 2.07024 A50 1.94828 0.00096 0.00028 -0.00042 -0.00013 1.94815 A51 1.81571 -0.00022 0.00011 0.00061 0.00057 1.81628 A52 1.84660 -0.00079 -0.00032 -0.00097 -0.00152 1.84507 A53 2.23432 -0.00138 0.00013 -0.00008 -0.00048 2.23384 A54 2.18422 0.00224 -0.00066 -0.00691 -0.00802 2.17620 A55 1.88847 0.00001 0.00000 -0.00140 -0.00139 1.88708 A56 1.86880 0.00149 0.00334 0.00566 0.00900 1.87779 A57 1.97785 0.00068 0.00119 -0.00068 0.00052 1.97837 A58 1.93167 -0.00326 0.00102 -0.00108 -0.00005 1.93162 A59 1.94432 -0.00278 -0.00111 0.00395 0.00284 1.94715 A60 1.92187 0.00045 0.00033 -0.00220 -0.00315 1.91873 A61 2.09343 -0.00084 -0.00035 0.00596 0.00561 2.09903 A62 2.00747 -0.00045 -0.00887 -0.04786 -0.05673 1.95074 A63 1.78310 0.00203 -0.00243 -0.00792 -0.01036 1.77274 A64 2.02975 -0.00076 0.00111 0.00216 0.00330 2.03305 A65 1.79929 -0.00293 -0.00101 0.01538 0.01441 1.81369 A66 2.07507 -0.00147 0.00015 0.01306 0.01323 2.08830 A67 1.79009 0.00113 0.00411 0.00378 0.00792 1.79801 A68 1.95115 0.00192 -0.00175 -0.02446 -0.02619 1.92496 A69 2.07106 -0.00090 -0.00068 0.00762 0.00699 2.07805 A70 1.72767 0.00187 -0.00180 -0.01008 -0.01192 1.71574 A71 1.83390 0.00026 0.00414 0.01242 0.01660 1.85051 A72 2.08163 -0.00129 0.00103 0.00614 0.00720 2.08883 A73 1.91809 0.00218 -0.00160 -0.02619 -0.02777 1.89032 A74 1.79689 -0.00231 -0.00061 0.01398 0.01341 1.81030 D1 0.00124 -0.00009 0.00003 -0.00159 -0.00155 -0.00031 D2 -3.13555 -0.00006 0.00025 0.00149 0.00175 -3.13380 D3 0.00363 0.00001 -0.00025 0.00068 0.00043 0.00407 D4 3.14042 -0.00002 -0.00047 -0.00241 -0.00287 3.13754 D5 0.00450 0.00066 -0.00625 -0.01188 -0.01812 -0.01362 D6 3.13992 0.00014 -0.00209 -0.00369 -0.00573 3.13419 D7 -0.01792 -0.00034 0.00364 0.00436 0.00800 -0.00993 D8 -2.96251 -0.00099 0.00885 0.04807 0.05707 -2.90545 D9 3.12950 0.00015 -0.00029 -0.00336 -0.00370 3.12580 D10 0.18490 -0.00050 0.00492 0.04035 0.04538 0.23028 D11 -3.12047 0.00010 -0.00083 -0.01926 -0.02025 -3.14071 D12 1.08461 0.00023 -0.00018 -0.02004 -0.02005 1.06456 D13 -0.95841 -0.00007 -0.00025 -0.02238 -0.02264 -0.98105 D14 -1.06343 0.00030 -0.00062 -0.02069 -0.02147 -1.08490 D15 -3.14154 0.00043 0.00003 -0.02146 -0.02127 3.12038 D16 1.09863 0.00014 -0.00004 -0.02381 -0.02386 1.07476 D17 1.06538 0.00015 -0.00039 -0.01972 -0.02026 1.04512 D18 -1.01273 0.00028 0.00026 -0.02049 -0.02006 -1.03279 D19 -3.05574 -0.00002 0.00020 -0.02284 -0.02266 -3.07840 D20 -2.79957 -0.00004 0.00134 0.00525 0.00659 -2.79298 D21 1.40534 -0.00010 0.00130 0.00517 0.00648 1.41181 D22 -0.68072 0.00023 0.00118 0.00318 0.00436 -0.67636 D23 3.11398 0.00023 -0.00226 -0.00937 -0.01163 3.10235 D24 -0.00704 0.00010 -0.00011 -0.00147 -0.00158 -0.00862 D25 -0.02591 -0.00019 0.00093 -0.00169 -0.00078 -0.02669 D26 3.13626 -0.00032 0.00309 0.00621 0.00927 -3.13766 D27 0.01328 -0.00021 -0.00014 0.00065 0.00053 0.01380 D28 3.12135 0.00020 -0.00205 -0.00681 -0.00889 3.11246 D29 -3.12965 0.00012 -0.00266 -0.00537 -0.00798 -3.13763 D30 -0.02157 0.00053 -0.00457 -0.01283 -0.01740 -0.03897 D31 -3.13241 -0.00033 0.00353 0.00775 0.01127 -3.12113 D32 0.01083 -0.00073 0.00661 0.01515 0.02174 0.03257 D33 2.98150 0.00004 -0.00316 -0.03013 -0.03312 2.94838 D34 0.18138 -0.00004 0.00499 0.03613 0.04095 0.22233 D35 -0.18063 0.00017 -0.00531 -0.03802 -0.04315 -0.22378 D36 -2.98075 0.00009 0.00285 0.02824 0.03092 -2.94984 D37 0.00065 0.00002 0.00016 0.00190 0.00205 0.00270 D38 -3.12109 -0.00010 0.00224 0.00951 0.01173 -3.10936 D39 -0.01122 0.00014 0.00030 -0.00022 0.00006 -0.01116 D40 -3.11167 -0.00036 0.00263 0.00886 0.01148 -3.10019 D41 0.02275 -0.00013 0.00070 0.00522 0.00593 0.02868 D42 2.97463 -0.00002 -0.00422 -0.03591 -0.04001 2.93462 D43 3.13005 0.00026 -0.00124 -0.00231 -0.00356 3.12649 D44 -0.20125 0.00037 -0.00617 -0.04345 -0.04950 -0.25075 D45 -1.57817 -0.00001 -0.00221 -0.02853 -0.03079 -1.60896 D46 2.70995 -0.00003 -0.00291 -0.03039 -0.03327 2.67668 D47 0.51245 -0.00025 -0.00161 -0.02823 -0.02986 0.48259 D48 0.54277 0.00027 -0.00314 -0.03467 -0.03784 0.50493 D49 -1.45228 0.00024 -0.00384 -0.03654 -0.04033 -1.49261 D50 2.63340 0.00003 -0.00254 -0.03437 -0.03692 2.59648 D51 2.56705 0.00013 -0.00229 -0.02944 -0.03183 2.53522 D52 0.57199 0.00010 -0.00298 -0.03130 -0.03431 0.53768 D53 -1.62551 -0.00011 -0.00168 -0.02913 -0.03090 -1.65641 D54 1.99513 -0.00054 0.00437 0.06319 0.06753 2.06266 D55 -0.16938 0.00001 0.00516 0.06412 0.06919 -0.10019 D56 -2.23475 -0.00003 0.00408 0.06490 0.06898 -2.16577 D57 -0.67642 0.00005 0.00036 -0.00469 -0.00417 -0.68058 D58 -2.84342 -0.00059 -0.00203 -0.00965 -0.01159 -2.85501 D59 1.26914 0.00004 -0.00061 -0.01114 -0.01172 1.25742 D60 1.36256 0.00026 0.00048 -0.00405 -0.00350 1.35906 D61 -0.80445 -0.00038 -0.00191 -0.00901 -0.01092 -0.81537 D62 -2.97507 0.00025 -0.00050 -0.01049 -0.01105 -2.98613 D63 -2.78520 0.00061 0.00008 -0.00656 -0.00636 -2.79156 D64 1.33098 -0.00002 -0.00231 -0.01152 -0.01378 1.31720 D65 -0.83965 0.00061 -0.00090 -0.01300 -0.01392 -0.85356 D66 -1.10812 -0.00003 -0.00014 -0.00690 -0.00722 -1.11534 D67 -3.02890 -0.00053 -0.00150 -0.00795 -0.00927 -3.03817 D68 1.11073 -0.00045 -0.00138 -0.00670 -0.00807 1.10266 D69 2.67555 -0.00088 0.00131 0.03663 0.03788 2.71342 D70 0.60757 -0.00024 0.00216 0.04309 0.04513 0.65270 D71 -1.48341 -0.00006 0.00283 0.04183 0.04469 -1.43872 D72 -1.47992 -0.00121 0.00167 0.03804 0.03966 -1.44025 D73 2.73530 -0.00057 0.00251 0.04450 0.04691 2.78221 D74 0.64432 -0.00039 0.00318 0.04324 0.04647 0.69079 D75 0.71989 -0.00057 0.00238 0.04133 0.04372 0.76361 D76 -1.34808 0.00007 0.00323 0.04779 0.05097 -1.29711 D77 2.84412 0.00025 0.00389 0.04653 0.05053 2.89466 D78 2.85124 0.00101 -0.00308 -0.07681 -0.08003 2.77122 D79 0.84248 0.00133 -0.00358 -0.07664 -0.08008 0.76241 D80 -1.30775 0.00037 -0.00454 -0.07731 -0.08185 -1.38960 D81 -2.30812 0.00031 -0.00004 0.01830 0.01849 -2.28963 D82 1.06588 -0.00004 0.00606 0.06905 0.07527 1.14115 D83 -0.25872 0.00032 -0.00054 0.00904 0.00833 -0.25040 D84 3.11528 -0.00003 0.00556 0.05979 0.06510 -3.10280 D85 1.83987 -0.00047 -0.00216 0.01298 0.01087 1.85074 D86 -1.06931 -0.00081 0.00394 0.06373 0.06765 -1.00166 D87 -0.27947 0.00010 -0.00482 -0.06774 -0.07241 -0.35188 D88 -2.40756 -0.00159 -0.00592 -0.06620 -0.07210 -2.47966 D89 1.80029 -0.00043 -0.00450 -0.06825 -0.07281 1.72748 D90 -0.97577 -0.00002 -0.00392 -0.01657 -0.02047 -0.99624 D91 3.01868 0.00075 -0.00287 -0.02876 -0.03162 2.98705 D92 0.87736 0.00094 -0.00058 -0.01046 -0.01107 0.86629 D93 -3.06235 -0.00264 -0.02758 -0.22755 -0.25516 2.96567 D94 -0.80151 -0.00294 -0.02815 -0.22210 -0.25025 -1.05176 D95 1.36057 -0.00045 -0.02703 -0.24268 -0.26968 1.09090 D96 -0.57658 -0.00298 -0.02488 -0.20079 -0.22569 -0.80227 D97 -2.85572 -0.00226 -0.02423 -0.20545 -0.22973 -3.08545 D98 1.57532 -0.00048 -0.02403 -0.22005 -0.24402 1.33130 D99 2.97254 0.00013 0.00053 0.02544 0.02599 2.99853 D100 0.70027 0.00059 0.00229 0.01985 0.02215 0.72242 D101 -1.42826 0.00040 0.00423 0.03894 0.04313 -1.38513 D102 3.03337 -0.00029 0.00272 0.04330 0.04597 3.07934 D103 -1.40202 0.00135 0.00110 0.04057 0.04172 -1.36030 D104 0.84038 0.00147 0.00306 0.04455 0.04762 0.88800 D105 -1.45541 0.00061 0.00103 0.02582 0.02696 -1.42845 D106 0.79153 0.00106 0.00199 0.02706 0.02903 0.82056 D107 3.02698 -0.00073 0.00191 0.02836 0.03018 3.05716 Item Value Threshold Converged? Maximum Force 0.003255 0.002500 NO RMS Force 0.000864 0.001667 YES Maximum Displacement 0.393073 0.010000 NO RMS Displacement 0.101553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361313 0.000000 3 C 7.325455 4.480600 0.000000 4 C 2.672051 2.124988 6.195267 0.000000 5 C 2.309904 3.522074 7.516991 1.410621 0.000000 6 C 2.219583 2.205609 5.427408 1.396103 2.378565 7 C 6.585148 4.092298 1.521977 5.693494 7.009436 8 C 6.030772 4.681247 2.575567 5.796148 6.950142 9 C 4.545485 3.720979 3.232610 4.444231 5.507414 10 C 4.363839 2.561789 3.402187 3.617465 4.852772 11 N 3.543120 4.295422 8.508049 2.422561 1.355054 12 N 1.338365 4.436056 7.994795 2.376216 1.347801 13 N 1.339285 3.522186 6.070673 2.447656 2.818680 14 N 4.032733 1.311482 5.717745 1.383389 2.562425 15 N 3.556949 1.388027 4.185563 2.206853 3.521665 16 O 6.322236 5.408217 3.760460 6.378610 7.462160 17 O 4.011923 4.594891 4.557894 4.737689 5.520778 18 O 12.485010 9.128395 5.661450 10.937177 12.190061 19 O 10.722926 7.640945 4.844639 9.201107 10.334312 20 O 9.565939 5.442335 3.801481 7.498538 8.840718 21 O 11.625386 7.807167 5.537895 9.654804 10.885388 22 O 8.394196 4.899905 3.182518 6.589526 7.802021 23 O 5.686315 2.778674 2.424039 4.471175 5.830749 24 O 8.079493 4.542835 1.447220 6.521212 7.902185 25 O 10.174829 6.691160 3.276938 8.583240 9.896011 26 P 11.232559 7.730222 4.764521 9.530430 10.770499 27 P 8.868130 5.137210 2.633179 7.075532 8.400533 28 H 1.087357 5.395130 8.017885 3.759068 3.272267 29 H 5.420193 1.079949 3.989848 3.179979 4.555723 30 H 8.137208 5.558656 1.095913 7.202315 8.491596 31 H 6.785162 4.125434 1.094275 5.662919 6.919135 32 H 7.417220 4.815593 2.138508 6.503713 7.836712 33 H 6.653708 5.504922 2.692999 6.562371 7.664723 34 H 4.673020 3.609054 2.973108 4.349298 5.403976 35 H 4.365310 3.166744 4.241349 3.940665 5.055342 36 H 3.832967 5.267135 9.381964 3.312005 2.033685 37 H 4.346566 4.104198 8.379372 2.624961 2.044000 38 H 7.283500 6.083553 3.847178 7.225088 8.357127 39 H 3.034505 4.254787 5.143259 4.010588 4.654661 40 H 12.323600 9.202440 5.419474 10.960558 12.207497 41 H 9.887552 6.826374 4.477511 8.316799 9.420043 42 H 10.175004 6.011190 4.634738 7.999918 9.291616 6 7 8 9 10 6 C 0.000000 7 C 4.738001 0.000000 8 C 4.592724 1.545077 0.000000 9 C 3.187691 2.381372 1.536594 0.000000 10 C 2.516707 2.339512 2.361444 1.542262 0.000000 11 N 3.646107 8.104334 8.181760 6.769925 6.029440 12 N 2.673101 7.373561 7.029598 5.530935 5.137454 13 N 1.344019 5.262818 4.714232 3.246420 3.055359 14 N 2.292219 5.381931 5.850813 4.716350 3.658678 15 N 1.378883 3.506040 3.678143 2.515450 1.462121 16 O 5.098093 2.444946 1.416609 2.389513 2.881487 17 O 3.365120 3.649755 2.440789 1.391622 2.496285 18 O 10.576165 7.075793 8.040681 8.759497 8.965583 19 O 8.954026 6.362119 7.194106 7.516141 7.790451 20 O 7.386511 4.695382 6.164478 6.531084 5.952117 21 O 9.593553 6.874405 8.113068 8.517945 8.331283 22 O 6.447208 4.475046 5.529803 5.552441 5.433943 23 O 3.653374 1.440213 2.386881 2.359907 1.416893 24 O 5.996149 2.391983 3.805037 4.374468 4.092603 25 O 8.177602 4.656396 5.793440 6.452004 6.483211 26 P 9.282678 6.210056 7.285600 7.800682 7.860216 27 P 6.791395 3.877144 5.169661 5.538595 5.297533 28 H 3.208742 7.227917 6.474921 5.036143 5.077348 29 H 3.230324 3.767507 4.690287 4.045750 2.856318 30 H 6.359283 2.162249 2.849949 3.817145 4.267527 31 H 4.964546 2.175598 2.849268 3.027735 3.356860 32 H 5.567775 1.097163 2.186786 3.292490 3.083989 33 H 5.366557 2.223621 1.099960 2.196673 3.343055 34 H 3.273760 2.668215 2.143924 1.104717 2.137334 35 H 2.801901 2.934586 2.779937 2.176787 1.097993 36 H 4.410021 8.982619 8.960562 7.502438 6.872890 37 H 3.994591 8.095736 8.353497 7.014814 6.177357 38 H 5.986827 2.634705 1.949674 3.235655 3.647314 39 H 2.646361 4.244898 3.253234 1.931839 2.562087 40 H 10.487862 6.818591 7.640032 8.436687 8.791425 41 H 8.135153 5.959701 6.786779 6.933870 7.152938 42 H 8.016761 5.615822 7.054467 7.345697 6.774522 11 12 13 14 15 11 N 0.000000 12 N 2.325715 0.000000 13 N 4.172446 2.410599 0.000000 14 N 3.081435 3.720174 3.588927 0.000000 15 N 4.629199 4.031100 2.447648 2.260558 0.000000 16 O 8.732165 7.416737 5.031883 6.539712 4.318842 17 O 6.859713 5.205104 2.843862 5.362610 3.236633 18 O 12.846565 12.901313 11.378760 10.102222 9.383808 19 O 10.930213 11.035427 9.750753 8.450828 7.927278 20 O 9.373319 9.782258 8.490291 6.388978 6.099758 21 O 11.330812 11.804004 10.620294 8.606871 8.418744 22 O 8.389399 8.619832 7.419180 5.724425 5.365722 23 O 6.865515 6.325827 4.411548 4.074817 2.326781 24 O 8.738685 8.580764 6.864273 5.754091 4.657833 25 O 10.618403 10.612786 9.025356 7.750697 6.925739 26 P 11.362219 11.553337 10.174480 8.637749 8.110202 27 P 9.069619 9.203986 7.762184 6.160936 5.535296 28 H 4.382955 2.058170 2.061188 5.119099 4.476542 29 H 5.211051 5.512913 4.504658 2.130556 2.149152 30 H 9.516875 8.887347 6.872979 6.787585 5.172737 31 H 7.884907 7.393993 5.610356 5.248282 3.844709 32 H 8.910718 8.215702 6.086654 6.120650 4.318612 33 H 8.898761 7.683161 5.390811 6.644770 4.527541 34 H 6.594593 5.522107 3.483604 4.540135 2.614827 35 H 6.250074 5.212792 3.103693 4.122140 2.091167 36 H 1.009814 2.502748 4.709097 4.074257 5.503843 37 H 1.009595 3.230152 4.769304 2.803109 4.729595 38 H 9.603561 8.360603 5.987067 7.275469 5.106911 39 H 6.005661 4.251156 1.903517 4.820903 2.886806 40 H 12.946982 12.828243 11.193221 10.225888 9.313914 41 H 9.985359 10.144085 8.962581 7.571254 7.159898 42 H 9.713962 10.297056 9.163013 6.828604 6.787221 16 17 18 19 20 16 O 0.000000 17 O 2.721714 0.000000 18 O 9.116408 9.997134 0.000000 19 O 8.487203 8.703650 2.475095 0.000000 20 O 7.100804 7.921521 4.645858 4.346459 0.000000 21 O 9.239624 9.860596 2.607794 2.661591 3.010579 22 O 6.812968 6.847964 4.468086 2.811093 2.655527 23 O 3.067922 3.616434 7.840721 6.901582 4.665049 24 O 4.800577 5.753280 5.103289 4.536931 2.407984 25 O 6.878453 7.768081 2.561586 2.554884 2.593856 26 P 8.447518 9.091836 1.591401 1.603154 3.375266 27 P 6.294024 6.910696 4.065070 3.276021 1.595076 28 H 6.645063 4.222661 13.232605 11.473968 10.499153 29 H 5.469626 5.135119 8.333706 7.007711 4.422188 30 H 3.943197 5.006543 5.205944 4.673324 4.291083 31 H 4.209192 4.317691 5.818955 4.535555 4.104053 32 H 2.537161 4.423548 7.143445 6.800976 4.738582 33 H 2.080086 2.864474 7.676099 6.853425 6.479110 34 H 3.322732 2.080167 8.176016 6.710284 6.189738 35 H 2.734376 2.659839 9.842706 8.804329 6.696299 36 H 9.492156 7.459341 13.689319 11.699058 10.330069 37 H 8.989619 7.291782 12.412179 10.506230 8.847487 38 H 0.969561 3.657805 8.859547 8.493831 7.067433 39 H 3.506098 0.983821 10.591318 9.160148 8.238304 40 H 8.695415 9.611210 0.972065 2.649843 5.086120 41 H 8.126071 8.118960 3.350528 0.979108 4.080486 42 H 8.039336 8.730577 4.509115 4.202089 0.975950 21 22 23 24 25 21 O 0.000000 22 O 3.286238 0.000000 23 O 7.167113 4.545618 0.000000 24 O 4.536968 2.657857 2.808159 0.000000 25 O 2.575143 2.544826 5.306861 2.548710 0.000000 26 P 1.474715 2.979619 6.752314 4.061365 1.660687 27 P 3.056791 1.485221 4.125442 1.588176 1.651940 28 H 12.512933 9.259755 6.458593 8.884994 10.959409 29 H 6.914824 4.218117 2.502292 3.754195 5.880872 30 H 5.589614 3.672573 3.375029 2.071718 3.097382 31 H 5.568625 2.744870 2.696216 2.088319 3.549604 32 H 7.032741 5.060195 2.056788 2.583827 4.775027 33 H 8.064263 5.589704 3.315506 4.081721 5.650889 34 H 7.904880 4.815186 2.686805 4.139938 5.960738 35 H 9.227565 6.448111 2.080115 4.870272 7.340072 36 H 12.196901 9.235551 7.782434 9.671964 11.506523 37 H 10.746556 7.946538 6.825995 8.457292 10.232296 38 H 9.150859 7.008046 3.514482 4.788191 6.717288 39 H 10.252426 7.132242 3.888670 6.223268 8.311172 40 H 3.436062 4.682098 7.725854 5.089738 2.679069 41 H 2.913873 2.072785 6.343484 4.206240 2.735763 42 H 2.420707 2.833402 5.540900 3.302725 2.910040 26 27 28 29 30 26 P 0.000000 27 P 2.742560 0.000000 28 H 12.039368 9.728073 0.000000 29 H 6.926792 4.284765 6.437303 0.000000 30 H 4.594105 3.038175 8.746832 5.085449 0.000000 31 H 4.787048 2.754615 7.487770 3.777404 1.790030 32 H 6.412155 4.168128 8.042046 4.370123 2.485293 33 H 7.071479 5.296993 7.014814 5.494857 2.582739 34 H 7.162681 5.045847 5.226605 3.907443 3.578033 35 H 8.784134 6.185023 4.982696 3.514729 5.026001 36 H 12.209592 9.981067 4.482065 6.199914 10.365414 37 H 10.888545 8.651980 5.263718 4.880411 9.415967 38 H 8.326946 6.315406 7.611215 6.003718 3.831335 39 H 9.581057 7.306055 3.267282 4.969801 5.725330 40 H 2.168829 4.274039 13.010994 8.470689 4.805769 41 H 2.153386 2.926534 10.662299 6.242095 4.504712 42 H 3.182868 2.154307 11.133667 5.000448 5.082778 31 32 33 34 35 31 H 0.000000 32 H 3.063248 0.000000 33 H 2.875922 2.802278 0.000000 34 H 2.413733 3.730992 2.432010 0.000000 35 H 4.357153 3.384093 3.839541 3.046863 0.000000 36 H 8.715378 9.814270 9.635635 7.311549 7.066082 37 H 7.758435 8.882084 9.075056 6.764791 6.489426 38 H 4.493681 2.359733 2.345805 4.059272 3.507774 39 H 4.803839 5.049951 3.779938 2.455026 2.645686 40 H 5.594203 6.891666 7.166402 7.870846 9.655847 41 H 4.005161 6.514360 6.530764 6.074846 8.197623 42 H 4.807719 5.704911 7.327425 6.919049 7.552379 36 37 38 39 40 36 H 0.000000 37 H 1.738255 0.000000 38 H 10.390438 9.814543 0.000000 39 H 6.562150 6.510532 4.470673 0.000000 40 H 13.775100 12.582493 8.408031 10.265502 0.000000 41 H 10.743809 9.555292 8.235614 8.497624 3.530259 42 H 10.650672 9.111172 8.023167 9.009292 5.107882 41 42 41 H 0.000000 42 H 3.965624 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.824016 -0.139554 1.077913 2 6 0 -2.165014 -1.222689 -1.033858 3 6 0 1.233727 1.504981 0.007369 4 6 0 -4.072120 -1.685351 -0.218708 5 6 0 -5.285970 -2.228509 0.251820 6 6 0 -3.875443 -0.326018 0.031565 7 6 0 0.073357 2.187166 -0.702969 8 6 0 -0.796240 3.076707 0.213427 9 6 0 -1.880682 2.081229 0.654028 10 6 0 -2.095745 1.311455 -0.664974 11 7 0 -5.630309 -3.522024 0.041057 12 7 0 -6.150249 -1.425844 0.903982 13 7 0 -4.714696 0.497935 0.682058 14 7 0 -3.001905 -2.224775 -0.909669 15 7 0 -2.626781 -0.037856 -0.477477 16 8 0 -1.425582 4.110329 -0.523008 17 8 0 -2.998740 2.706310 1.197932 18 8 0 6.656470 0.133432 0.881852 19 8 0 4.816632 -1.024918 2.064777 20 8 0 3.194883 -1.084533 -1.967355 21 8 0 5.579440 -1.911428 -0.326099 22 8 0 2.462913 -1.376441 0.568554 23 8 0 -0.812601 1.194613 -1.254447 24 8 0 1.941467 0.719303 -0.980689 25 8 0 4.278134 0.294237 -0.055902 26 15 0 5.380050 -0.769692 0.585750 27 15 0 2.891407 -0.469883 -0.527086 28 1 0 -6.551623 0.462924 1.616386 29 1 0 -1.200854 -1.263214 -1.518671 30 1 0 1.924892 2.253127 0.411835 31 1 0 0.882757 0.854486 0.814286 32 1 0 0.475647 2.772489 -1.539225 33 1 0 -0.245601 3.487164 1.072633 34 1 0 -1.411115 1.371901 1.358840 35 1 0 -2.778644 1.871036 -1.317743 36 1 0 -6.424654 -3.887626 0.546106 37 1 0 -4.927954 -4.165765 -0.292975 38 1 0 -0.734917 4.688433 -0.881932 39 1 0 -3.751998 2.076715 1.133773 40 1 0 6.448157 0.945478 1.373885 41 1 0 3.931103 -1.441216 2.030285 42 1 0 3.745275 -1.888116 -1.905693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3032349 0.0733440 0.0641490 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3051.0435569572 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95271723 A.U. after 12 cycles Convg = 0.7439D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008632299 RMS 0.001420505 Step number 24 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.08D-01 RLast= 7.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00252 0.00259 0.00455 0.00555 0.00925 Eigenvalues --- 0.01305 0.01814 0.02106 0.02191 0.02229 Eigenvalues --- 0.02284 0.02343 0.02382 0.02432 0.02506 Eigenvalues --- 0.02896 0.02976 0.03167 0.03485 0.03805 Eigenvalues --- 0.04160 0.04347 0.04915 0.05148 0.05274 Eigenvalues --- 0.05331 0.05391 0.05453 0.05531 0.05573 Eigenvalues --- 0.05617 0.05681 0.05987 0.06101 0.06471 Eigenvalues --- 0.07403 0.07703 0.09347 0.10327 0.11564 Eigenvalues --- 0.12486 0.12998 0.13716 0.13789 0.14009 Eigenvalues --- 0.14406 0.14772 0.15200 0.15641 0.15991 Eigenvalues --- 0.16001 0.16002 0.16009 0.16039 0.16104 Eigenvalues --- 0.16220 0.17224 0.17261 0.17987 0.18550 Eigenvalues --- 0.19388 0.19785 0.20726 0.21513 0.22037 Eigenvalues --- 0.22193 0.23512 0.23834 0.24355 0.24591 Eigenvalues --- 0.24996 0.25017 0.25311 0.26092 0.26156 Eigenvalues --- 0.27474 0.28352 0.29880 0.31859 0.34011 Eigenvalues --- 0.34040 0.34199 0.34232 0.34313 0.34595 Eigenvalues --- 0.37678 0.38843 0.39281 0.39806 0.41343 Eigenvalues --- 0.43192 0.43373 0.44112 0.44706 0.47571 Eigenvalues --- 0.48517 0.50295 0.50992 0.51168 0.51670 Eigenvalues --- 0.51978 0.53135 0.54482 0.55438 0.57801 Eigenvalues --- 0.60775 0.61139 0.62554 0.65311 0.74538 Eigenvalues --- 0.76912 0.77497 0.80666 0.93509 0.94022 Eigenvalues --- 0.99331 0.99383 0.99882 1.01083 1.17075 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.768 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.08256 -0.08256 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.11773810 RMS(Int)= 0.00672313 Iteration 2 RMS(Cart)= 0.00846058 RMS(Int)= 0.00015584 Iteration 3 RMS(Cart)= 0.00008097 RMS(Int)= 0.00012984 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012984 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52914 -0.00043 0.00001 -0.00101 -0.00099 2.52816 R2 2.53088 0.00038 0.00001 0.00130 0.00132 2.53220 R3 2.05481 0.00004 0.00000 0.00145 0.00145 2.05626 R4 2.47834 0.00031 -0.00007 0.00011 0.00002 2.47836 R5 2.62299 -0.00004 0.00020 0.00378 0.00401 2.62700 R6 2.04081 -0.00009 0.00003 0.00130 0.00132 2.04213 R7 2.87612 0.00027 -0.00011 0.00064 0.00053 2.87665 R8 2.73485 -0.00041 0.00006 -0.00225 -0.00220 2.73265 R9 2.07097 0.00015 -0.00005 0.00040 0.00035 2.07132 R10 2.06788 -0.00022 0.00004 -0.00032 -0.00028 2.06760 R11 2.66569 0.00016 -0.00003 0.00002 -0.00002 2.66567 R12 2.63825 0.00007 -0.00008 -0.00234 -0.00243 2.63582 R13 2.61423 -0.00050 0.00008 0.00158 0.00163 2.61585 R14 2.56068 -0.00063 0.00018 0.00061 0.00079 2.56147 R15 2.54697 0.00026 -0.00002 0.00114 0.00113 2.54810 R16 2.53983 -0.00001 -0.00008 -0.00093 -0.00101 2.53882 R17 2.60571 -0.00037 0.00005 -0.00124 -0.00116 2.60455 R18 2.91977 -0.00011 0.00006 -0.00218 -0.00218 2.91760 R19 2.72161 -0.00001 0.00004 -0.00141 -0.00146 2.72015 R20 2.07334 -0.00005 0.00003 0.00011 0.00015 2.07348 R21 2.90374 -0.00037 0.00015 0.00507 0.00529 2.90903 R22 2.67700 0.00001 0.00013 0.00280 0.00293 2.67993 R23 2.07862 -0.00013 -0.00000 -0.00062 -0.00063 2.07800 R24 2.91445 0.00161 -0.00030 0.00645 0.00622 2.92068 R25 2.62978 -0.00056 -0.00004 -0.00057 -0.00061 2.62917 R26 2.08761 0.00082 0.00006 0.00446 0.00452 2.09213 R27 2.76301 0.00146 -0.00039 -0.00349 -0.00387 2.75913 R28 2.67754 -0.00040 0.00009 -0.00178 -0.00170 2.67585 R29 2.07491 -0.00038 0.00012 0.00084 0.00096 2.07587 R30 1.90827 -0.00014 0.00006 0.00113 0.00119 1.90946 R31 1.90786 -0.00018 0.00006 0.00105 0.00111 1.90897 R32 1.83221 0.00027 -0.00001 0.00093 0.00092 1.83313 R33 1.85915 0.00222 -0.00002 0.00815 0.00813 1.86728 R34 3.00731 0.00165 -0.00053 -0.00529 -0.00582 3.00149 R35 1.83694 -0.00024 0.00002 0.00153 0.00155 1.83848 R36 3.02952 -0.00248 -0.00071 -0.01368 -0.01439 3.01513 R37 1.85025 0.00270 0.00030 0.00857 0.00887 1.85912 R38 3.01426 -0.00381 -0.00047 -0.01351 -0.01398 3.00027 R39 1.84428 0.00070 0.00015 0.00318 0.00333 1.84761 R40 2.78681 0.00160 0.00022 0.00467 0.00490 2.79171 R41 2.80666 0.00171 0.00040 0.00693 0.00732 2.81399 R42 3.00122 -0.00097 -0.00067 -0.01179 -0.01246 2.98876 R43 3.13824 0.00124 0.00095 0.01094 0.01189 3.15013 R44 3.12171 0.00046 0.00074 0.00955 0.01029 3.13200 A1 2.24076 -0.00035 -0.00010 -0.00471 -0.00481 2.23596 A2 2.01946 0.00019 0.00004 0.00188 0.00191 2.02137 A3 2.02293 0.00016 0.00006 0.00278 0.00283 2.02576 A4 1.98448 0.00049 0.00000 0.00177 0.00157 1.98605 A5 2.19388 0.00000 -0.00002 0.00252 0.00240 2.19629 A6 2.10481 -0.00048 0.00001 -0.00445 -0.00453 2.10028 A7 1.87291 0.00085 0.00001 0.00856 0.00856 1.88147 A8 1.92527 -0.00014 0.00006 0.00036 0.00039 1.92566 A9 1.94559 -0.00005 -0.00020 -0.00310 -0.00329 1.94229 A10 1.89037 -0.00015 -0.00011 0.00402 0.00388 1.89425 A11 1.91513 -0.00045 0.00009 -0.00678 -0.00667 1.90846 A12 1.91340 -0.00005 0.00016 -0.00272 -0.00256 1.91084 A13 2.02232 0.00006 -0.00006 -0.00265 -0.00269 2.01963 A14 2.32152 0.00001 0.00014 0.00481 0.00501 2.32653 A15 1.93929 -0.00005 -0.00008 -0.00215 -0.00232 1.93697 A16 2.13453 -0.00007 0.00003 -0.00013 -0.00010 2.13443 A17 2.07589 0.00024 -0.00001 0.00169 0.00165 2.07754 A18 2.07236 -0.00016 -0.00004 -0.00179 -0.00184 2.07053 A19 2.20893 -0.00057 0.00011 0.00135 0.00146 2.21039 A20 1.83887 0.00052 0.00012 0.00507 0.00514 1.84401 A21 2.23448 0.00007 -0.00026 -0.00662 -0.00684 2.22764 A22 1.99362 -0.00091 0.00004 -0.01062 -0.01038 1.98324 A23 1.91645 0.00085 -0.00067 -0.00416 -0.00467 1.91178 A24 1.89158 0.00025 0.00022 0.00574 0.00586 1.89743 A25 1.85216 -0.00019 0.00035 0.00331 0.00315 1.85530 A26 1.92974 0.00020 -0.00030 -0.00073 -0.00098 1.92876 A27 1.87692 -0.00017 0.00038 0.00731 0.00782 1.88473 A28 1.76633 0.00043 0.00009 0.00961 0.00931 1.77564 A29 1.94098 0.00010 -0.00004 0.00136 0.00130 1.94228 A30 1.97837 -0.00065 0.00012 -0.01640 -0.01611 1.96226 A31 1.88413 -0.00044 0.00015 0.00483 0.00505 1.88918 A32 1.95095 -0.00011 -0.00003 -0.00432 -0.00421 1.94674 A33 1.93499 0.00064 -0.00026 0.00585 0.00551 1.94050 A34 1.74826 -0.00033 -0.00039 -0.00443 -0.00511 1.74315 A35 1.96935 -0.00027 0.00004 0.00013 0.00029 1.96964 A36 1.87437 -0.00012 -0.00019 -0.00693 -0.00709 1.86728 A37 2.03356 0.00055 0.00070 0.01300 0.01385 2.04741 A38 1.85922 0.00020 -0.00037 0.00892 0.00853 1.86775 A39 1.96119 -0.00009 0.00010 -0.01075 -0.01080 1.95039 A40 1.98404 0.00165 0.00047 0.01657 0.01715 2.00119 A41 1.84490 -0.00023 -0.00073 -0.00391 -0.00494 1.83996 A42 1.91857 -0.00054 0.00020 0.00139 0.00160 1.92017 A43 1.88195 -0.00101 -0.00031 -0.01159 -0.01170 1.87025 A44 1.89723 -0.00017 0.00007 -0.00119 -0.00129 1.89594 A45 1.93685 0.00031 0.00030 -0.00174 -0.00140 1.93545 A46 2.05749 0.00008 -0.00068 -0.00529 -0.00639 2.05111 A47 2.07527 0.00001 -0.00067 -0.00577 -0.00685 2.06842 A48 2.07358 0.00004 -0.00074 -0.00474 -0.00594 2.06764 A49 2.07024 -0.00008 0.00007 0.00148 0.00155 2.07180 A50 1.94815 0.00070 -0.00001 0.00289 0.00287 1.95102 A51 1.81628 -0.00028 0.00005 -0.00068 -0.00082 1.81546 A52 1.84507 -0.00062 -0.00013 -0.00445 -0.00470 1.84037 A53 2.23384 -0.00101 -0.00004 0.00228 0.00211 2.23595 A54 2.17620 0.00177 -0.00066 -0.00204 -0.00278 2.17342 A55 1.88708 0.00024 -0.00012 -0.00102 -0.00114 1.88594 A56 1.87779 0.00154 0.00074 0.02446 0.02521 1.90300 A57 1.97837 0.00003 0.00004 0.00992 0.00997 1.98833 A58 1.93162 -0.00683 -0.00000 -0.05908 -0.05909 1.87253 A59 1.94715 -0.00508 0.00023 -0.04926 -0.04903 1.89812 A60 1.91873 0.00040 -0.00026 0.00136 0.00009 1.91882 A61 2.09903 -0.00077 0.00046 0.00149 0.00195 2.10098 A62 1.95074 0.00863 -0.00468 -0.00372 -0.00840 1.94234 A63 1.77274 0.00519 -0.00086 0.02423 0.02351 1.79625 A64 2.03305 -0.00291 0.00027 -0.02338 -0.02321 2.00984 A65 1.81369 -0.00365 0.00119 -0.02379 -0.02285 1.79084 A66 2.08830 -0.00214 0.00109 -0.00503 -0.00397 2.08432 A67 1.79801 0.00032 0.00065 0.02151 0.02221 1.82022 A68 1.92496 0.00316 -0.00216 0.00823 0.00572 1.93068 A69 2.07805 -0.00110 0.00058 -0.00254 -0.00203 2.07603 A70 1.71574 0.00484 -0.00098 0.01679 0.01583 1.73158 A71 1.85051 -0.00304 0.00137 0.00590 0.00726 1.85776 A72 2.08883 -0.00417 0.00059 -0.02692 -0.02631 2.06252 A73 1.89032 0.00502 -0.00229 0.01918 0.01674 1.90706 A74 1.81030 -0.00208 0.00111 -0.01220 -0.01115 1.79914 D1 -0.00031 -0.00002 -0.00013 -0.00265 -0.00276 -0.00307 D2 -3.13380 -0.00014 0.00014 0.00460 0.00475 -3.12905 D3 0.00407 0.00002 0.00004 0.00056 0.00060 0.00467 D4 3.13754 0.00014 -0.00024 -0.00670 -0.00694 3.13061 D5 -0.01362 0.00174 -0.00150 -0.03292 -0.03447 -0.04809 D6 3.13419 0.00044 -0.00047 -0.00393 -0.00433 3.12986 D7 -0.00993 -0.00102 0.00066 0.02838 0.02905 0.01912 D8 -2.90545 -0.00191 0.00471 0.04699 0.05174 -2.85371 D9 3.12580 0.00021 -0.00031 0.00105 0.00077 3.12657 D10 0.23028 -0.00068 0.00375 0.01966 0.02346 0.25374 D11 -3.14071 0.00012 -0.00167 0.04913 0.04732 -3.09339 D12 1.06456 0.00036 -0.00166 0.05489 0.05338 1.11794 D13 -0.98105 -0.00005 -0.00187 0.04513 0.04323 -0.93782 D14 -1.08490 0.00036 -0.00177 0.05913 0.05724 -1.02766 D15 3.12038 0.00060 -0.00176 0.06490 0.06329 -3.09951 D16 1.07476 0.00018 -0.00197 0.05513 0.05315 1.12791 D17 1.04512 0.00016 -0.00167 0.05381 0.05201 1.09713 D18 -1.03279 0.00040 -0.00166 0.05957 0.05807 -0.97472 D19 -3.07840 -0.00002 -0.00187 0.04981 0.04792 -3.03048 D20 -2.79298 0.00019 0.00054 0.01436 0.01492 -2.77806 D21 1.41181 -0.00003 0.00053 0.00702 0.00754 1.41935 D22 -0.67636 0.00039 0.00036 0.01187 0.01222 -0.66414 D23 3.10235 0.00054 -0.00096 -0.00627 -0.00724 3.09511 D24 -0.00862 0.00007 -0.00013 0.00259 0.00245 -0.00616 D25 -0.02669 -0.00049 -0.00006 -0.00714 -0.00723 -0.03392 D26 -3.13766 -0.00095 0.00077 0.00172 0.00246 -3.13520 D27 0.01380 -0.00009 0.00004 -0.00509 -0.00502 0.00878 D28 3.11246 0.00044 -0.00073 -0.00984 -0.01058 3.10188 D29 -3.13763 0.00072 -0.00066 -0.00435 -0.00497 3.14058 D30 -0.03897 0.00124 -0.00144 -0.00910 -0.01053 -0.04950 D31 -3.12113 -0.00084 0.00093 0.02616 0.02710 -3.09403 D32 0.03257 -0.00183 0.00179 0.02533 0.02711 0.05968 D33 2.94838 0.00003 -0.00273 -0.01493 -0.01758 2.93080 D34 0.22233 -0.00029 0.00338 0.02672 0.03000 0.25233 D35 -0.22378 0.00050 -0.00356 -0.02371 -0.02717 -0.25096 D36 -2.94984 0.00018 0.00255 0.01793 0.02040 -2.92943 D37 0.00270 -0.00003 0.00017 0.00081 0.00098 0.00368 D38 -3.10936 -0.00048 0.00097 0.00933 0.01028 -3.09908 D39 -0.01116 0.00004 0.00001 0.00348 0.00347 -0.00769 D40 -3.10019 -0.00061 0.00095 0.00894 0.00987 -3.09031 D41 0.02868 -0.00018 0.00049 -0.01028 -0.00978 0.01890 D42 2.93462 0.00019 -0.00330 -0.02731 -0.03053 2.90409 D43 3.12649 0.00033 -0.00029 -0.01485 -0.01513 3.11137 D44 -0.25075 0.00070 -0.00409 -0.03188 -0.03588 -0.28663 D45 -1.60896 -0.00014 -0.00254 -0.03432 -0.03687 -1.64583 D46 2.67668 0.00010 -0.00275 -0.04534 -0.04804 2.62864 D47 0.48259 -0.00032 -0.00247 -0.04138 -0.04388 0.43870 D48 0.50493 0.00024 -0.00312 -0.04370 -0.04679 0.45814 D49 -1.49261 0.00048 -0.00333 -0.05471 -0.05797 -1.55058 D50 2.59648 0.00006 -0.00305 -0.05076 -0.05381 2.54267 D51 2.53522 0.00003 -0.00263 -0.03355 -0.03626 2.49896 D52 0.53768 0.00027 -0.00283 -0.04457 -0.04744 0.49025 D53 -1.65641 -0.00015 -0.00255 -0.04061 -0.04327 -1.69969 D54 2.06266 -0.00081 0.00558 0.04576 0.05131 2.11397 D55 -0.10019 -0.00009 0.00571 0.05905 0.06468 -0.03551 D56 -2.16577 -0.00014 0.00570 0.05454 0.06024 -2.10553 D57 -0.68058 0.00007 -0.00034 0.01646 0.01623 -0.66435 D58 -2.85501 -0.00025 -0.00096 0.00363 0.00273 -2.85228 D59 1.25742 0.00013 -0.00097 0.02225 0.02130 1.27872 D60 1.35906 0.00022 -0.00029 0.02430 0.02408 1.38314 D61 -0.81537 -0.00011 -0.00090 0.01147 0.01058 -0.80479 D62 -2.98613 0.00027 -0.00091 0.03009 0.02915 -2.95698 D63 -2.79156 0.00064 -0.00053 0.03214 0.03171 -2.75985 D64 1.31720 0.00032 -0.00114 0.01931 0.01821 1.33541 D65 -0.85356 0.00070 -0.00115 0.03793 0.03678 -0.81678 D66 -1.11534 -0.00013 -0.00060 -0.04336 -0.04412 -1.15947 D67 -3.03817 -0.00045 -0.00077 -0.05792 -0.05849 -3.09666 D68 1.10266 -0.00043 -0.00067 -0.05944 -0.06013 1.04253 D69 2.71342 -0.00078 0.00313 0.00853 0.01157 2.72499 D70 0.65270 -0.00031 0.00373 0.01609 0.01970 0.67240 D71 -1.43872 -0.00025 0.00369 0.01967 0.02337 -1.41535 D72 -1.44025 -0.00105 0.00327 0.01240 0.01560 -1.42465 D73 2.78221 -0.00057 0.00387 0.01995 0.02373 2.80594 D74 0.69079 -0.00052 0.00384 0.02354 0.02740 0.71819 D75 0.76361 -0.00059 0.00361 0.01503 0.01867 0.78229 D76 -1.29711 -0.00011 0.00421 0.02258 0.02680 -1.27031 D77 2.89466 -0.00006 0.00417 0.02617 0.03047 2.92513 D78 2.77122 0.00071 -0.00661 0.02359 0.01687 2.78809 D79 0.76241 0.00095 -0.00661 0.02025 0.01367 0.77608 D80 -1.38960 0.00029 -0.00676 0.00655 -0.00014 -1.38973 D81 -2.28963 -0.00007 0.00153 -0.00085 0.00082 -2.28881 D82 1.14115 -0.00071 0.00621 0.02115 0.02754 1.16869 D83 -0.25040 -0.00005 0.00069 -0.00361 -0.00311 -0.25351 D84 -3.10280 -0.00070 0.00538 0.01838 0.02360 -3.07920 D85 1.85074 -0.00037 0.00090 -0.01312 -0.01222 1.83853 D86 -1.00166 -0.00101 0.00559 0.00888 0.01450 -0.98717 D87 -0.35188 0.00027 -0.00598 -0.04898 -0.05487 -0.40675 D88 -2.47966 -0.00100 -0.00595 -0.06016 -0.06611 -2.54577 D89 1.72748 -0.00035 -0.00601 -0.05056 -0.05663 1.67086 D90 -0.99624 0.00045 -0.00169 0.00737 0.00572 -0.99052 D91 2.98705 0.00098 -0.00261 0.01026 0.00795 2.99501 D92 0.86629 0.00140 -0.00091 0.03129 0.03002 0.89632 D93 2.96567 -0.00117 -0.02107 -0.18094 -0.20187 2.76380 D94 -1.05176 -0.00201 -0.02066 -0.19457 -0.21521 -1.26697 D95 1.09090 0.00104 -0.02227 -0.16919 -0.19162 0.89928 D96 -0.80227 -0.00384 -0.01863 -0.21044 -0.22906 -1.03133 D97 -3.08545 -0.00172 -0.01897 -0.18745 -0.20639 2.99135 D98 1.33130 -0.00044 -0.02015 -0.18162 -0.20181 1.12949 D99 2.99853 0.00085 0.00215 0.04183 0.04398 3.04251 D100 0.72242 0.00093 0.00183 0.04879 0.05075 0.77317 D101 -1.38513 -0.00136 0.00356 0.05033 0.05375 -1.33138 D102 3.07934 -0.00190 0.00380 0.03710 0.04099 3.12033 D103 -1.36030 0.00265 0.00344 0.06273 0.06598 -1.29431 D104 0.88800 0.00212 0.00393 0.07569 0.07971 0.96771 D105 -1.42845 0.00295 0.00223 0.05373 0.05586 -1.37259 D106 0.82056 0.00278 0.00240 0.06666 0.06920 0.88976 D107 3.05716 -0.00062 0.00249 0.03788 0.04032 3.09748 Item Value Threshold Converged? Maximum Force 0.008632 0.002500 NO RMS Force 0.001421 0.001667 YES Maximum Displacement 0.588572 0.010000 NO RMS Displacement 0.115724 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362184 0.000000 3 C 7.397913 4.541938 0.000000 4 C 2.676259 2.125009 6.283089 0.000000 5 C 2.311033 3.522513 7.610001 1.410612 0.000000 6 C 2.221881 2.202881 5.497106 1.394816 2.375466 7 C 6.597624 4.106579 1.522258 5.713243 7.028493 8 C 6.046790 4.691559 2.566156 5.817418 6.970840 9 C 4.568803 3.737584 3.258693 4.476777 5.538282 10 C 4.356625 2.563146 3.422831 3.613724 4.846135 11 N 3.543177 4.299194 8.613422 2.422851 1.355472 12 N 1.337842 4.435879 8.080204 2.377872 1.348397 13 N 1.339984 3.518003 6.128983 2.446921 2.815428 14 N 4.037098 1.311494 5.804604 1.384249 2.565988 15 N 3.556326 1.390149 4.238318 2.209657 3.522193 16 O 6.322488 5.431216 3.745070 6.391666 7.468340 17 O 4.043912 4.616531 4.577208 4.775309 5.556524 18 O 12.512385 9.201513 5.582006 11.038211 12.305388 19 O 10.834239 7.669374 4.888421 9.300379 10.457536 20 O 9.785364 5.680534 3.806985 7.762603 9.119287 21 O 11.910442 8.069818 5.556664 9.990020 11.257202 22 O 8.510671 4.944079 3.167203 6.711740 7.950253 23 O 5.675063 2.765167 2.419673 4.457083 5.815791 24 O 8.189098 4.663228 1.446058 6.657418 8.043234 25 O 10.251860 6.794729 3.229985 8.713312 10.037511 26 P 11.362918 7.852178 4.747203 9.703361 10.965741 27 P 9.013388 5.273577 2.627852 7.251156 8.590562 28 H 1.088126 5.396141 8.082829 3.764017 3.274651 29 H 5.420766 1.080648 4.029684 3.181248 4.558130 30 H 8.181725 5.610679 1.096098 7.274264 8.567507 31 H 6.890589 4.175302 1.094127 5.768524 7.036651 32 H 7.391831 4.810205 2.143142 6.487501 7.816364 33 H 6.689657 5.505680 2.652410 6.592327 7.700090 34 H 4.732690 3.647540 3.016126 4.424515 5.480255 35 H 4.353320 3.163174 4.234458 3.922325 5.034330 36 H 3.828337 5.266193 9.485026 3.309134 2.030758 37 H 4.344043 4.106177 8.486313 2.621982 2.040829 38 H 7.287841 6.130468 3.828613 7.253969 8.376047 39 H 3.062573 4.304442 5.193523 4.065116 4.697914 40 H 12.277077 9.222800 5.336144 10.991753 12.243092 41 H 9.952095 6.764278 4.390939 8.358709 9.502383 42 H 10.516280 6.379719 4.615235 8.414771 9.733576 6 7 8 9 10 6 C 0.000000 7 C 4.752572 0.000000 8 C 4.610482 1.543925 0.000000 9 C 3.216155 2.391721 1.539392 0.000000 10 C 2.512507 2.338219 2.361046 1.545555 0.000000 11 N 3.643691 8.127892 8.206087 6.804819 6.024424 12 N 2.671411 7.388996 7.047814 5.557786 5.129124 13 N 1.343484 5.270892 4.727211 3.266708 3.046581 14 N 2.290035 5.400693 5.869091 4.745990 3.654870 15 N 1.378269 3.516632 3.686673 2.530533 1.460070 16 O 5.112004 2.446318 1.418159 2.397429 2.902173 17 O 3.402122 3.657045 2.443142 1.391297 2.509475 18 O 10.612276 7.014444 7.916390 8.669868 8.924556 19 O 9.031966 6.400029 7.235098 7.563388 7.811282 20 O 7.600189 4.718771 6.182606 6.625387 6.071856 21 O 9.853077 6.894598 8.120784 8.615991 8.448620 22 O 6.532059 4.438189 5.505767 5.568036 5.425195 23 O 3.640986 1.439441 2.388151 2.357485 1.415996 24 O 6.106619 2.398793 3.802589 4.422664 4.148537 25 O 8.257116 4.628630 5.724785 6.426437 6.488729 26 P 9.400676 6.200628 7.248060 7.809044 7.887274 27 P 6.926610 3.874254 5.161121 5.585106 5.349451 28 H 3.212113 7.237483 6.488079 5.053889 5.070163 29 H 3.227468 3.774412 4.691142 4.051017 2.857348 30 H 6.406554 2.162916 2.813325 3.809387 4.267314 31 H 5.053852 2.173385 2.857892 3.071088 3.378553 32 H 5.549207 1.097240 2.185116 3.291206 3.064278 33 H 5.392326 2.210976 1.099630 2.195887 3.336373 34 H 3.337207 2.687616 2.142719 1.107107 2.148435 35 H 2.791001 2.906116 2.767209 2.181233 1.098502 36 H 4.403700 9.003626 8.981609 7.531655 6.864026 37 H 3.989432 8.121617 8.377785 7.047662 6.173047 38 H 6.013271 2.655993 1.950634 3.244271 3.686692 39 H 2.704725 4.277841 3.273169 1.951615 2.607022 40 H 10.462474 6.758840 7.501693 8.306889 8.718117 41 H 8.144180 5.859510 6.712793 6.889023 7.063845 42 H 8.347020 5.637184 7.066335 7.470754 6.954184 11 12 13 14 15 11 N 0.000000 12 N 2.325321 0.000000 13 N 4.169314 2.407949 0.000000 14 N 3.087459 3.723790 3.587121 0.000000 15 N 4.632392 4.029933 2.442523 2.263527 0.000000 16 O 8.738765 7.417444 5.036732 6.554697 4.337944 17 O 6.897431 5.238224 2.878113 5.395696 3.257642 18 O 13.015407 12.978525 11.374960 10.236273 9.400298 19 O 11.074591 11.161880 9.834286 8.534132 7.966147 20 O 9.685186 10.037903 8.678100 6.671004 6.290965 21 O 11.761533 12.147459 10.852691 8.955380 8.629843 22 O 8.565256 8.762114 7.500928 5.837117 5.404546 23 O 6.851834 6.311447 4.398868 4.057667 2.314441 24 O 8.896112 8.708963 6.956868 5.896722 4.756795 25 O 10.798071 10.727104 9.075100 7.903038 6.985578 26 P 11.601664 11.725198 10.269017 8.824335 8.195498 27 P 9.287184 9.377970 7.879263 6.344229 5.643796 28 H 4.383967 2.059550 2.064224 5.124138 4.475564 29 H 5.218241 5.513756 4.499462 2.132467 2.148919 30 H 9.610359 8.949926 6.902804 6.866513 5.205798 31 H 8.013338 7.510571 5.696926 5.340604 3.899931 32 H 8.892916 8.190834 6.061084 6.107496 4.306063 33 H 8.938739 7.720799 5.419192 6.665119 4.531350 34 H 6.678704 5.591495 3.534112 4.610080 2.651893 35 H 6.225926 5.194408 3.094918 4.100326 2.088830 36 H 1.010442 2.498492 4.701864 4.077719 5.501976 37 H 1.010184 3.226753 4.763298 2.808176 4.731369 38 H 9.624857 8.368784 5.997389 7.311773 5.144290 39 H 6.049852 4.282872 1.948940 4.876519 2.936488 40 H 13.029735 12.824589 11.125611 10.295022 9.280271 41 H 10.098408 10.232977 8.984121 7.586930 7.108867 42 H 10.214266 10.700514 9.453600 7.275215 7.077573 16 17 18 19 20 16 O 0.000000 17 O 2.726225 0.000000 18 O 8.985239 9.879416 0.000000 19 O 8.526232 8.753606 2.490292 0.000000 20 O 7.113296 8.016650 4.636048 4.253031 0.000000 21 O 9.221538 9.956341 2.588438 2.654061 2.987793 22 O 6.784849 6.872658 4.488225 2.799448 2.650796 23 O 3.105831 3.624057 7.801812 6.883891 4.746777 24 O 4.791329 5.795351 5.070257 4.547903 2.413735 25 O 6.805304 7.727117 2.541144 2.576359 2.599471 26 P 8.400180 9.089683 1.588320 1.595537 3.339857 27 P 6.279091 6.955507 4.051414 3.249774 1.587677 28 H 6.641025 4.248504 13.233457 11.585838 10.703567 29 H 5.493291 5.146921 8.403957 6.993342 4.651688 30 H 3.894081 4.984069 5.117624 4.770656 4.284347 31 H 4.216284 4.362554 5.706693 4.545102 4.110578 32 H 2.524912 4.416316 7.123086 6.863358 4.735521 33 H 2.085030 2.871541 7.485152 6.878455 6.444367 34 H 3.325669 2.074342 8.089129 6.761830 6.307181 35 H 2.743074 2.687921 9.781538 8.812358 6.783942 36 H 9.494793 7.490913 13.853984 11.847371 10.641891 37 H 9.000644 7.326081 12.606084 10.641230 9.174694 38 H 0.970050 3.652240 8.717125 8.530946 7.065773 39 H 3.529633 0.988124 10.515714 9.224646 8.394345 40 H 8.560895 9.445196 0.972884 2.676983 5.092143 41 H 8.043035 8.091392 3.318639 0.983803 3.882680 42 H 8.045003 8.859736 4.340055 3.981022 0.977712 21 22 23 24 25 21 O 0.000000 22 O 3.455005 0.000000 23 O 7.232851 4.475913 0.000000 24 O 4.548669 2.634913 2.843049 0.000000 25 O 2.587617 2.567691 5.301838 2.536747 0.000000 26 P 1.477307 3.036999 6.752854 4.053924 1.666978 27 P 3.106878 1.489097 4.137403 1.581584 1.657385 28 H 12.779779 9.371744 6.448642 8.984234 11.017539 29 H 7.143782 4.208876 2.487052 3.862321 5.976459 30 H 5.587094 3.687428 3.371723 2.073665 3.047725 31 H 5.610102 2.717149 2.662835 2.082424 3.477448 32 H 7.026127 5.020632 2.061891 2.578457 4.772531 33 H 8.016969 5.544207 3.296474 4.040744 5.525364 34 H 8.038574 4.857681 2.678298 4.209122 5.945434 35 H 9.307586 6.419244 2.078752 4.891350 7.321353 36 H 12.637447 9.415747 7.765635 9.827225 11.682803 37 H 11.197995 8.121776 6.812286 8.621125 10.429011 38 H 9.097193 6.975408 3.583126 4.775651 6.635398 39 H 10.411770 7.191034 3.925934 6.307987 8.313720 40 H 3.427545 4.668173 7.673066 5.068947 2.671578 41 H 2.940405 1.960673 6.190498 4.073453 2.625041 42 H 2.267938 2.862615 5.664458 3.285957 2.783725 26 27 28 29 30 26 P 0.000000 27 P 2.744417 0.000000 28 H 12.153530 9.861727 0.000000 29 H 7.025908 4.396739 6.437551 0.000000 30 H 4.581595 3.040397 8.780215 5.125447 0.000000 31 H 4.752229 2.740881 7.588722 3.784421 1.788444 32 H 6.417528 4.157799 8.014629 4.369557 2.511309 33 H 6.983814 5.247257 7.050811 5.477023 2.508162 34 H 7.185228 5.115719 5.275288 3.923042 3.583138 35 H 8.787107 6.207541 4.975291 3.514503 4.998197 36 H 12.450799 10.198489 4.478340 6.202396 10.455409 37 H 11.142017 8.877708 5.261846 4.886909 9.515739 38 H 8.264729 6.291494 7.606576 6.056010 3.773413 39 H 9.621379 7.396324 3.277214 5.013062 5.731254 40 H 2.173128 4.260756 12.936398 8.497806 4.722387 41 H 2.108685 2.770184 10.731473 6.118369 4.470462 42 H 2.998791 2.115374 11.451170 5.354929 5.012493 31 32 33 34 35 31 H 0.000000 32 H 3.063486 0.000000 33 H 2.857349 2.805451 0.000000 34 H 2.475685 3.745418 2.412854 0.000000 35 H 4.362975 3.323343 3.830358 3.059868 0.000000 36 H 8.842904 9.794684 9.673910 7.388005 7.041627 37 H 7.880279 8.871067 9.110256 6.843931 6.467170 38 H 4.492269 2.386611 2.329550 4.058919 3.535947 39 H 4.874981 5.065150 3.795725 2.468695 2.712573 40 H 5.453823 6.899014 6.959043 7.728672 9.570581 41 H 3.911379 6.419510 6.452261 6.053822 8.090623 42 H 4.808997 5.686731 7.261922 7.067944 7.703760 36 37 38 39 40 36 H 0.000000 37 H 1.736240 0.000000 38 H 10.405888 9.843644 0.000000 39 H 6.594491 6.553921 4.489181 0.000000 40 H 13.847526 12.689425 8.274864 10.131140 0.000000 41 H 10.870673 9.659555 8.142814 8.492460 3.478237 42 H 11.152698 9.638634 7.992805 9.220884 4.952146 41 42 41 H 0.000000 42 H 3.711831 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.898393 -0.020100 1.055274 2 6 0 -2.240718 -1.286529 -0.956249 3 6 0 1.269334 1.446712 -0.040755 4 6 0 -4.192167 -1.655502 -0.200360 5 6 0 -5.436642 -2.138572 0.255439 6 6 0 -3.940253 -0.305725 0.044895 7 6 0 0.086165 2.090880 -0.749575 8 6 0 -0.748569 3.019449 0.158544 9 6 0 -1.854760 2.067229 0.647772 10 6 0 -2.094349 1.253323 -0.644086 11 7 0 -5.840689 -3.414554 0.041145 12 7 0 -6.275572 -1.292571 0.886829 13 7 0 -4.753230 0.560688 0.672069 14 7 0 -3.133787 -2.243230 -0.871591 15 7 0 -2.668095 -0.072324 -0.431300 16 8 0 -1.356907 4.059702 -0.589102 17 8 0 -2.945457 2.739464 1.190163 18 8 0 6.611284 0.239728 1.038857 19 8 0 4.828616 -1.198416 2.016299 20 8 0 3.345653 -1.096088 -1.968500 21 8 0 5.795507 -1.757566 -0.391296 22 8 0 2.477562 -1.427929 0.514043 23 8 0 -0.811989 1.066766 -1.214871 24 8 0 1.995127 0.662785 -1.015316 25 8 0 4.293528 0.312947 -0.000403 26 15 0 5.433277 -0.737145 0.613675 27 15 0 2.958135 -0.501628 -0.548231 28 1 0 -6.605644 0.618143 1.581069 29 1 0 -1.264424 -1.370844 -1.411815 30 1 0 1.940538 2.216786 0.356614 31 1 0 0.937932 0.795792 0.773856 32 1 0 0.456299 2.640008 -1.624444 33 1 0 -0.163126 3.422990 0.997351 34 1 0 -1.389611 1.380918 1.381461 35 1 0 -2.748767 1.813654 -1.325609 36 1 0 -6.649827 -3.739997 0.551413 37 1 0 -5.155338 -4.093473 -0.258580 38 1 0 -0.654459 4.635106 -0.930386 39 1 0 -3.730436 2.139355 1.182039 40 1 0 6.325638 0.981440 1.599901 41 1 0 3.909615 -1.508138 1.850841 42 1 0 4.058767 -1.754346 -1.849812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3117458 0.0712058 0.0628419 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3042.0260123366 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95362336 A.U. after 13 cycles Convg = 0.2855D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006183931 RMS 0.001543446 Step number 25 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.90D-01 RLast= 6.35D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00253 0.00312 0.00452 0.00549 0.00930 Eigenvalues --- 0.01302 0.01839 0.02106 0.02189 0.02230 Eigenvalues --- 0.02280 0.02346 0.02382 0.02438 0.02555 Eigenvalues --- 0.02896 0.02983 0.03162 0.03625 0.03868 Eigenvalues --- 0.04189 0.04388 0.04918 0.05111 0.05257 Eigenvalues --- 0.05331 0.05376 0.05403 0.05511 0.05545 Eigenvalues --- 0.05589 0.05677 0.05978 0.06109 0.06430 Eigenvalues --- 0.07349 0.07659 0.09402 0.10453 0.11617 Eigenvalues --- 0.12745 0.13701 0.13770 0.13799 0.14381 Eigenvalues --- 0.14721 0.14838 0.15541 0.15762 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16060 0.16090 Eigenvalues --- 0.17098 0.17168 0.17524 0.18246 0.18738 Eigenvalues --- 0.19234 0.20111 0.21020 0.21565 0.22076 Eigenvalues --- 0.22400 0.23447 0.23821 0.24292 0.24671 Eigenvalues --- 0.24979 0.25009 0.25504 0.25658 0.26317 Eigenvalues --- 0.27431 0.27522 0.28489 0.31212 0.34014 Eigenvalues --- 0.34040 0.34203 0.34232 0.34313 0.34543 Eigenvalues --- 0.37779 0.38896 0.39292 0.39798 0.41410 Eigenvalues --- 0.43201 0.43664 0.44142 0.44747 0.47462 Eigenvalues --- 0.48584 0.50286 0.51011 0.51167 0.51746 Eigenvalues --- 0.52373 0.53225 0.54607 0.55456 0.57720 Eigenvalues --- 0.60971 0.61139 0.62541 0.65289 0.74705 Eigenvalues --- 0.76979 0.77756 0.81075 0.93495 0.94024 Eigenvalues --- 0.99332 0.99359 0.99721 1.00829 1.18007 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.947 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.65330 0.34670 Cosine: 0.947 > 0.500 Length: 1.056 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.06991875 RMS(Int)= 0.00112027 Iteration 2 RMS(Cart)= 0.00246958 RMS(Int)= 0.00003598 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00003590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003590 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52816 0.00023 0.00034 -0.00071 -0.00037 2.52779 R2 2.53220 -0.00023 -0.00046 -0.00008 -0.00053 2.53167 R3 2.05626 -0.00053 -0.00050 0.00005 -0.00045 2.05581 R4 2.47836 -0.00023 -0.00001 -0.00066 -0.00066 2.47771 R5 2.62700 -0.00077 -0.00139 0.00081 -0.00058 2.62642 R6 2.04213 -0.00062 -0.00046 -0.00000 -0.00046 2.04167 R7 2.87665 -0.00045 -0.00018 -0.00090 -0.00108 2.87557 R8 2.73265 0.00025 0.00076 -0.00168 -0.00092 2.73173 R9 2.07132 -0.00002 -0.00012 0.00014 0.00002 2.07134 R10 2.06760 -0.00005 0.00010 -0.00022 -0.00013 2.06748 R11 2.66567 -0.00007 0.00001 -0.00048 -0.00047 2.66520 R12 2.63582 0.00092 0.00084 0.00037 0.00121 2.63703 R13 2.61585 -0.00019 -0.00056 0.00114 0.00059 2.61644 R14 2.56147 0.00030 -0.00027 -0.00000 -0.00028 2.56119 R15 2.54810 -0.00056 -0.00039 0.00000 -0.00039 2.54771 R16 2.53882 0.00057 0.00035 -0.00007 0.00028 2.53910 R17 2.60455 0.00018 0.00040 0.00078 0.00118 2.60573 R18 2.91760 0.00143 0.00075 0.00185 0.00261 2.92021 R19 2.72015 0.00064 0.00051 -0.00097 -0.00044 2.71970 R20 2.07348 -0.00018 -0.00005 -0.00026 -0.00031 2.07317 R21 2.90903 -0.00140 -0.00183 -0.00016 -0.00200 2.90703 R22 2.67993 -0.00132 -0.00102 -0.00163 -0.00265 2.67729 R23 2.07800 0.00014 0.00022 -0.00003 0.00018 2.07818 R24 2.92068 -0.00273 -0.00216 0.00023 -0.00194 2.91873 R25 2.62917 -0.00275 0.00021 -0.00083 -0.00061 2.62856 R26 2.09213 -0.00057 -0.00157 -0.00006 -0.00162 2.09051 R27 2.75913 0.00099 0.00134 0.00195 0.00329 2.76242 R28 2.67585 0.00067 0.00059 0.00020 0.00080 2.67664 R29 2.07587 -0.00045 -0.00033 -0.00018 -0.00051 2.07536 R30 1.90946 -0.00040 -0.00041 0.00012 -0.00029 1.90917 R31 1.90897 -0.00039 -0.00039 0.00010 -0.00029 1.90868 R32 1.83313 -0.00025 -0.00032 0.00005 -0.00027 1.83285 R33 1.86728 -0.00263 -0.00282 0.00176 -0.00106 1.86623 R34 3.00149 0.00426 0.00202 0.00196 0.00398 3.00547 R35 1.83848 -0.00145 -0.00054 0.00062 0.00008 1.83857 R36 3.01513 0.00366 0.00499 -0.00087 0.00412 3.01925 R37 1.85912 0.00512 -0.00308 0.00794 0.00486 1.86398 R38 3.00027 0.00230 0.00485 -0.00296 0.00188 3.00216 R39 1.84761 0.00377 -0.00115 0.00466 0.00350 1.85111 R40 2.79171 0.00032 -0.00170 0.00160 -0.00010 2.79160 R41 2.81399 -0.00064 -0.00254 0.00151 -0.00103 2.81295 R42 2.98876 0.00371 0.00432 -0.00169 0.00263 2.99139 R43 3.15013 -0.00193 -0.00412 0.00051 -0.00361 3.14652 R44 3.13200 -0.00351 -0.00357 0.00140 -0.00217 3.12984 A1 2.23596 0.00112 0.00167 0.00050 0.00216 2.23812 A2 2.02137 -0.00048 -0.00066 0.00027 -0.00040 2.02098 A3 2.02576 -0.00064 -0.00098 -0.00071 -0.00169 2.02407 A4 1.98605 -0.00017 -0.00055 0.00122 0.00061 1.98666 A5 2.19629 -0.00015 -0.00083 0.00022 -0.00067 2.19561 A6 2.10028 0.00040 0.00157 -0.00091 0.00060 2.10087 A7 1.88147 -0.00007 -0.00297 0.00233 -0.00064 1.88083 A8 1.92566 0.00050 -0.00013 0.00203 0.00190 1.92756 A9 1.94229 -0.00069 0.00114 -0.00287 -0.00173 1.94057 A10 1.89425 -0.00055 -0.00134 -0.00119 -0.00252 1.89173 A11 1.90846 0.00064 0.00231 -0.00026 0.00205 1.91051 A12 1.91084 0.00016 0.00089 -0.00000 0.00089 1.91173 A13 2.01963 0.00052 0.00093 0.00106 0.00198 2.02161 A14 2.32653 -0.00073 -0.00174 -0.00130 -0.00303 2.32350 A15 1.93697 0.00023 0.00081 0.00029 0.00109 1.93806 A16 2.13443 0.00016 0.00003 0.00019 0.00023 2.13466 A17 2.07754 -0.00032 -0.00057 0.00008 -0.00049 2.07705 A18 2.07053 0.00018 0.00064 -0.00027 0.00037 2.07090 A19 2.21039 -0.00031 -0.00050 -0.00172 -0.00222 2.20817 A20 1.84401 -0.00096 -0.00178 0.00002 -0.00178 1.84223 A21 2.22764 0.00130 0.00237 0.00164 0.00402 2.23166 A22 1.98324 0.00013 0.00360 -0.00288 0.00067 1.98391 A23 1.91178 0.00018 0.00162 -0.00040 0.00118 1.91296 A24 1.89743 -0.00010 -0.00203 0.00342 0.00141 1.89885 A25 1.85530 -0.00009 -0.00109 -0.00130 -0.00227 1.85303 A26 1.92876 -0.00007 0.00034 -0.00013 0.00020 1.92896 A27 1.88473 -0.00005 -0.00271 0.00137 -0.00136 1.88337 A28 1.77564 -0.00103 -0.00323 0.00019 -0.00295 1.77269 A29 1.94228 0.00044 -0.00045 0.00123 0.00078 1.94306 A30 1.96226 0.00067 0.00558 -0.00268 0.00286 1.96512 A31 1.88918 -0.00048 -0.00175 -0.00080 -0.00257 1.88662 A32 1.94674 0.00041 0.00146 -0.00156 -0.00013 1.94661 A33 1.94050 -0.00010 -0.00191 0.00332 0.00143 1.94193 A34 1.74315 0.00172 0.00177 -0.00058 0.00125 1.74440 A35 1.96964 -0.00043 -0.00010 -0.00146 -0.00160 1.96804 A36 1.86728 0.00030 0.00246 -0.00109 0.00136 1.86864 A37 2.04741 -0.00242 -0.00480 -0.00177 -0.00661 2.04080 A38 1.86775 -0.00053 -0.00296 0.00223 -0.00072 1.86703 A39 1.95039 0.00151 0.00374 0.00245 0.00624 1.95663 A40 2.00119 -0.00219 -0.00595 0.00161 -0.00435 1.99684 A41 1.83996 -0.00017 0.00171 -0.00138 0.00040 1.84036 A42 1.92017 -0.00049 -0.00055 -0.00218 -0.00273 1.91744 A43 1.87025 0.00165 0.00406 -0.00131 0.00269 1.87294 A44 1.89594 0.00075 0.00045 0.00282 0.00331 1.89924 A45 1.93545 0.00053 0.00048 0.00032 0.00080 1.93625 A46 2.05111 0.00014 0.00221 0.00180 0.00399 2.05510 A47 2.06842 0.00023 0.00237 0.00224 0.00459 2.07301 A48 2.06764 -0.00013 0.00206 0.00184 0.00388 2.07151 A49 2.07180 -0.00018 -0.00054 -0.00067 -0.00121 2.07059 A50 1.95102 -0.00084 -0.00100 0.00078 -0.00022 1.95081 A51 1.81546 0.00023 0.00028 -0.00047 -0.00018 1.81528 A52 1.84037 0.00089 0.00163 -0.00067 0.00096 1.84133 A53 2.23595 -0.00061 -0.00073 -0.00661 -0.00732 2.22863 A54 2.17342 -0.00013 0.00096 0.00725 0.00825 2.18167 A55 1.88594 0.00027 0.00039 0.00120 0.00160 1.88754 A56 1.90300 -0.00618 -0.00874 -0.00668 -0.01542 1.88758 A57 1.98833 -0.00100 -0.00346 0.00239 -0.00106 1.98727 A58 1.87253 0.00497 0.02049 -0.00007 0.02042 1.89295 A59 1.89812 0.00309 0.01700 -0.00600 0.01100 1.90912 A60 1.91882 -0.00040 -0.00003 0.00116 0.00137 1.92018 A61 2.10098 -0.00020 -0.00068 0.00025 -0.00042 2.10056 A62 1.94234 0.00423 0.00291 0.02191 0.02482 1.96716 A63 1.79625 0.00424 -0.00815 0.02355 0.01538 1.81163 A64 2.00984 -0.00012 0.00805 -0.00903 -0.00094 2.00890 A65 1.79084 0.00229 0.00792 -0.00691 0.00114 1.79198 A66 2.08432 -0.00174 0.00138 -0.01095 -0.00958 2.07474 A67 1.82022 -0.00373 -0.00770 -0.00425 -0.01199 1.80823 A68 1.93068 -0.00054 -0.00198 0.00839 0.00647 1.93715 A69 2.07603 -0.00002 0.00070 -0.00182 -0.00119 2.07484 A70 1.73158 0.00346 -0.00549 0.01932 0.01385 1.74543 A71 1.85776 -0.00472 -0.00252 -0.01693 -0.01949 1.83827 A72 2.06252 -0.00016 0.00912 -0.00962 -0.00053 2.06199 A73 1.90706 -0.00189 -0.00580 0.00587 0.00005 1.90711 A74 1.79914 0.00364 0.00387 0.00276 0.00672 1.80586 D1 -0.00307 0.00013 0.00096 0.00033 0.00128 -0.00179 D2 -3.12905 -0.00035 -0.00165 -0.00507 -0.00672 -3.13577 D3 0.00467 0.00005 -0.00021 -0.00098 -0.00119 0.00347 D4 3.13061 0.00053 0.00240 0.00444 0.00684 3.13744 D5 -0.04809 0.00358 0.01195 0.01141 0.02338 -0.02471 D6 3.12986 0.00072 0.00150 -0.00530 -0.00380 3.12606 D7 0.01912 -0.00253 -0.01007 -0.01236 -0.02244 -0.00332 D8 -2.85371 -0.00315 -0.01794 -0.01365 -0.03157 -2.88528 D9 3.12657 0.00014 -0.00027 0.00336 0.00308 3.12965 D10 0.25374 -0.00048 -0.00813 0.00207 -0.00605 0.24769 D11 -3.09339 0.00037 -0.01641 0.00099 -0.01539 -3.10878 D12 1.11794 0.00028 -0.01851 0.00478 -0.01375 1.10419 D13 -0.93782 0.00029 -0.01499 0.00138 -0.01360 -0.95142 D14 -1.02766 -0.00005 -0.01984 0.00209 -0.01773 -1.04539 D15 -3.09951 -0.00014 -0.02194 0.00588 -0.01610 -3.11561 D16 1.12791 -0.00013 -0.01843 0.00247 -0.01595 1.11196 D17 1.09713 0.00003 -0.01803 0.00154 -0.01647 1.08066 D18 -0.97472 -0.00006 -0.02013 0.00533 -0.01484 -0.98956 D19 -3.03048 -0.00004 -0.01661 0.00192 -0.01469 -3.04517 D20 -2.77806 0.00056 -0.00517 0.01757 0.01239 -2.76566 D21 1.41935 0.00031 -0.00261 0.01450 0.01189 1.43124 D22 -0.66414 0.00006 -0.00424 0.01535 0.01112 -0.65302 D23 3.09511 0.00084 0.00251 0.00369 0.00620 3.10131 D24 -0.00616 -0.00003 -0.00085 0.00358 0.00274 -0.00343 D25 -0.03392 -0.00077 0.00251 -0.00253 -0.00002 -0.03394 D26 -3.13520 -0.00164 -0.00085 -0.00264 -0.00348 -3.13868 D27 0.00878 0.00024 0.00174 -0.00470 -0.00297 0.00581 D28 3.10188 0.00064 0.00367 -0.00590 -0.00223 3.09965 D29 3.14058 0.00149 0.00172 0.00013 0.00186 -3.14074 D30 -0.04950 0.00189 0.00365 -0.00106 0.00260 -0.04690 D31 -3.09403 -0.00175 -0.00940 -0.00017 -0.00958 -3.10361 D32 0.05968 -0.00330 -0.00940 -0.00618 -0.01558 0.04410 D33 2.93080 -0.00005 0.00609 0.00931 0.01541 2.94621 D34 0.25233 -0.00057 -0.01040 -0.00443 -0.01483 0.23749 D35 -0.25096 0.00081 0.00942 0.00942 0.01885 -0.23211 D36 -2.92943 0.00029 -0.00707 -0.00432 -0.01140 -2.94083 D37 0.00368 -0.00013 -0.00034 -0.00169 -0.00202 0.00166 D38 -3.09908 -0.00097 -0.00356 -0.00180 -0.00536 -3.10444 D39 -0.00769 -0.00024 -0.00120 0.00332 0.00212 -0.00558 D40 -3.09031 -0.00066 -0.00342 0.00485 0.00143 -3.08888 D41 0.01890 0.00027 0.00339 0.00748 0.01085 0.02976 D42 2.90409 0.00076 0.01058 0.00604 0.01663 2.92072 D43 3.11137 0.00062 0.00524 0.00614 0.01137 3.12273 D44 -0.28663 0.00111 0.01244 0.00470 0.01715 -0.26948 D45 -1.64583 -0.00043 0.01278 0.00216 0.01494 -1.63089 D46 2.62864 0.00049 0.01666 0.00247 0.01912 2.64776 D47 0.43870 -0.00025 0.01521 -0.00084 0.01439 0.45309 D48 0.45814 -0.00020 0.01622 -0.00095 0.01526 0.47340 D49 -1.55058 0.00072 0.02010 -0.00064 0.01944 -1.53114 D50 2.54267 -0.00001 0.01865 -0.00395 0.01470 2.55738 D51 2.49896 -0.00034 0.01257 -0.00013 0.01246 2.51142 D52 0.49025 0.00058 0.01645 0.00018 0.01664 0.50688 D53 -1.69969 -0.00015 0.01500 -0.00313 0.01190 -1.68779 D54 2.11397 -0.00016 -0.01779 -0.00133 -0.01911 2.09486 D55 -0.03551 -0.00036 -0.02242 0.00320 -0.01921 -0.05472 D56 -2.10553 -0.00021 -0.02088 0.00334 -0.01755 -2.12308 D57 -0.66435 -0.00026 -0.00563 -0.00146 -0.00711 -0.67146 D58 -2.85228 0.00176 -0.00095 0.00179 0.00083 -2.85145 D59 1.27872 -0.00007 -0.00739 0.00041 -0.00698 1.27173 D60 1.38314 -0.00045 -0.00835 -0.00030 -0.00866 1.37447 D61 -0.80479 0.00158 -0.00367 0.00294 -0.00073 -0.80552 D62 -2.95698 -0.00026 -0.01011 0.00156 -0.00854 -2.96551 D63 -2.75985 -0.00065 -0.01099 0.00231 -0.00870 -2.76855 D64 1.33541 0.00138 -0.00631 0.00556 -0.00077 1.33464 D65 -0.81678 -0.00045 -0.01275 0.00418 -0.00858 -0.82536 D66 -1.15947 -0.00103 0.01530 -0.04700 -0.03167 -1.19113 D67 -3.09666 0.00023 0.02028 -0.04741 -0.02718 -3.12384 D68 1.04253 0.00012 0.02085 -0.04705 -0.02619 1.01633 D69 2.72499 0.00103 -0.00401 0.00130 -0.00268 2.72231 D70 0.67240 0.00032 -0.00683 0.00294 -0.00386 0.66854 D71 -1.41535 0.00005 -0.00810 0.00449 -0.00360 -1.41896 D72 -1.42465 0.00044 -0.00541 -0.00187 -0.00726 -1.43191 D73 2.80594 -0.00027 -0.00823 -0.00023 -0.00844 2.79751 D74 0.71819 -0.00054 -0.00950 0.00132 -0.00818 0.71001 D75 0.78229 0.00018 -0.00647 0.00204 -0.00444 0.77784 D76 -1.27031 -0.00053 -0.00929 0.00368 -0.00562 -1.27592 D77 2.92513 -0.00080 -0.01056 0.00523 -0.00536 2.91977 D78 2.78809 -0.00052 -0.00585 0.04364 0.03782 2.82591 D79 0.77608 -0.00076 -0.00474 0.04679 0.04204 0.81812 D80 -1.38973 0.00065 0.00005 0.04296 0.04299 -1.34674 D81 -2.28881 -0.00112 -0.00029 -0.04819 -0.04852 -2.33732 D82 1.16869 -0.00197 -0.00955 -0.04802 -0.05761 1.11107 D83 -0.25351 -0.00149 0.00108 -0.04985 -0.04873 -0.30224 D84 -3.07920 -0.00234 -0.00818 -0.04969 -0.05783 -3.13703 D85 1.83853 0.00049 0.00424 -0.04866 -0.04442 1.79411 D86 -0.98717 -0.00036 -0.00503 -0.04849 -0.05352 -1.04068 D87 -0.40675 0.00049 0.01902 -0.00391 0.01510 -0.39165 D88 -2.54577 0.00228 0.02292 -0.00437 0.01856 -2.52721 D89 1.67086 0.00009 0.01963 -0.00716 0.01249 1.68335 D90 -0.99052 0.00206 -0.00198 0.02674 0.02476 -0.96577 D91 2.99501 0.00092 -0.00276 0.02815 0.02526 3.02027 D92 0.89632 0.00010 -0.01041 0.02732 0.01704 0.91336 D93 2.76380 0.00081 0.06999 0.01328 0.08320 2.84700 D94 -1.26697 0.00321 0.07461 0.01413 0.08866 -1.17831 D95 0.89928 -0.00190 0.06643 0.01418 0.08075 0.98004 D96 -1.03133 0.00155 0.07941 -0.01486 0.06452 -0.96681 D97 2.99135 -0.00117 0.07156 -0.01735 0.05413 3.04547 D98 1.12949 -0.00510 0.06997 -0.02285 0.04722 1.17672 D99 3.04251 0.00179 -0.01525 0.01787 0.00261 3.04512 D100 0.77317 -0.00097 -0.01759 0.01048 -0.00717 0.76600 D101 -1.33138 -0.00123 -0.01864 0.00653 -0.01204 -1.34341 D102 3.12033 -0.00188 -0.01421 -0.02671 -0.04094 3.07939 D103 -1.29431 0.00230 -0.02288 -0.00496 -0.02776 -1.32208 D104 0.96771 -0.00282 -0.02764 -0.01620 -0.04388 0.92383 D105 -1.37259 0.00283 -0.01937 0.00510 -0.01430 -1.38689 D106 0.88976 -0.00176 -0.02399 -0.00506 -0.02906 0.86070 D107 3.09748 -0.00077 -0.01398 -0.01164 -0.02557 3.07191 Item Value Threshold Converged? Maximum Force 0.006184 0.002500 NO RMS Force 0.001543 0.001667 YES Maximum Displacement 0.311083 0.010000 NO RMS Displacement 0.070854 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362000 0.000000 3 C 7.336477 4.546450 0.000000 4 C 2.673809 2.124844 6.245595 0.000000 5 C 2.309863 3.521786 7.558913 1.410362 0.000000 6 C 2.221608 2.203933 5.457688 1.395455 2.377271 7 C 6.586126 4.111319 1.521686 5.707070 7.019370 8 C 6.026544 4.698486 2.567403 5.807756 6.956925 9 C 4.535275 3.746380 3.246626 4.460354 5.515834 10 C 4.369641 2.559870 3.415076 3.619178 4.854754 11 N 3.542417 4.296766 8.562433 2.422653 1.355325 12 N 1.337648 4.436121 8.019552 2.377138 1.348191 13 N 1.339702 3.520015 6.078362 2.446261 2.815932 14 N 4.035467 1.311147 5.788217 1.384560 2.564360 15 N 3.557719 1.389844 4.221396 2.209173 3.522593 16 O 6.334824 5.418667 3.749668 6.389224 7.471773 17 O 4.010607 4.618061 4.566935 4.757691 5.534816 18 O 12.411117 9.199735 5.598631 10.969635 12.205395 19 O 10.659293 7.679237 4.866189 9.205702 10.318593 20 O 9.714997 5.650162 3.820244 7.698951 9.039931 21 O 11.744984 8.017837 5.569095 9.855885 11.083412 22 O 8.353160 4.913544 3.164274 6.595028 7.801946 23 O 5.684254 2.769133 2.420013 4.464915 5.824637 24 O 8.128954 4.646821 1.445570 6.610248 7.984943 25 O 10.153036 6.775916 3.245036 8.636980 9.936293 26 P 11.226939 7.838271 4.754848 9.609799 10.836401 27 P 8.904606 5.241506 2.628340 7.164728 8.483051 28 H 1.087888 5.395934 8.016321 3.761393 3.273390 29 H 5.420675 1.080405 4.064753 3.180751 4.556702 30 H 8.123178 5.618837 1.096106 7.240405 8.518577 31 H 6.793130 4.190891 1.094061 5.714585 6.961055 32 H 7.409354 4.811858 2.143562 6.497728 7.829530 33 H 6.642653 5.522314 2.660531 6.573950 7.670118 34 H 4.656069 3.667132 2.996573 4.388086 5.427875 35 H 4.407382 3.146937 4.234271 3.945514 5.070067 36 H 3.830072 5.267053 9.428760 3.311363 2.032884 37 H 4.345516 4.105467 8.443166 2.624666 2.043274 38 H 7.303191 6.133334 3.850072 7.263115 8.389042 39 H 3.028570 4.292071 5.165801 4.037309 4.668924 40 H 12.202721 9.247099 5.360470 10.952596 12.174884 41 H 9.796975 6.803587 4.428461 8.280738 9.374429 42 H 10.398199 6.313812 4.632361 8.302065 9.597844 6 7 8 9 10 6 C 0.000000 7 C 4.745377 0.000000 8 C 4.598023 1.545308 0.000000 9 C 3.194095 2.389105 1.538333 0.000000 10 C 2.520031 2.339489 2.360685 1.544526 0.000000 11 N 3.645224 8.118687 8.192701 6.783774 6.031535 12 N 2.673223 7.378191 7.029838 5.528815 5.141282 13 N 1.343631 5.262369 4.709787 3.234802 3.060169 14 N 2.291679 5.401178 5.868817 4.742692 3.657233 15 N 1.378891 3.514983 3.685300 2.527573 1.461812 16 O 5.110909 2.447000 1.416759 2.393225 2.892993 17 O 3.379209 3.654200 2.440686 1.390972 2.503266 18 O 10.555305 7.028648 7.945139 8.678956 8.926388 19 O 8.931711 6.379288 7.198646 7.509189 7.779074 20 O 7.548809 4.734437 6.197892 6.615517 6.062806 21 O 9.740076 6.915190 8.135096 8.584705 8.424050 22 O 6.421655 4.429559 5.491842 5.525545 5.385006 23 O 3.648354 1.439206 2.387063 2.357332 1.416418 24 O 6.062139 2.397380 3.803335 4.405688 4.133101 25 O 8.192353 4.643830 5.748647 6.423139 6.481624 26 P 9.317041 6.210680 7.257142 7.789723 7.873547 27 P 6.847607 3.871850 5.159296 5.557459 5.321644 28 H 3.211086 7.224409 6.464830 5.017377 5.083366 29 H 3.228399 3.787096 4.707637 4.071689 2.850327 30 H 6.372504 2.163794 2.823973 3.808138 4.266788 31 H 4.993430 2.171596 2.850115 3.048165 3.365231 32 H 5.560420 1.097077 2.186357 3.292320 3.071277 33 H 5.368516 2.214307 1.099726 2.194928 3.337349 34 H 3.290658 2.681085 2.142211 1.106248 2.146368 35 H 2.822302 2.913665 2.767008 2.178127 1.098231 36 H 4.407892 8.993505 8.968346 7.511802 6.874078 37 H 3.993211 8.113273 8.368929 7.034691 6.178748 38 H 6.021261 2.672220 1.950365 3.241588 3.690233 39 H 2.673113 4.270161 3.268806 1.940601 2.600212 40 H 10.431062 6.778398 7.539698 8.334569 8.736605 41 H 8.068569 5.897466 6.730859 6.878465 7.075324 42 H 8.255478 5.652664 7.080969 7.447419 6.926280 11 12 13 14 15 11 N 0.000000 12 N 2.325274 0.000000 13 N 4.169825 2.408786 0.000000 14 N 3.084396 3.722647 3.588100 0.000000 15 N 4.631639 4.031682 2.445625 2.263429 0.000000 16 O 8.741071 7.427358 5.045868 6.548073 4.330480 17 O 6.876975 5.210671 2.843650 5.388306 3.251690 18 O 12.902916 12.865691 11.302827 10.194874 9.380215 19 O 10.935671 10.987807 9.694017 8.497628 7.922138 20 O 9.596891 9.957489 8.624683 6.618050 6.257269 21 O 11.569292 11.962348 10.724965 8.852495 8.563016 22 O 8.412472 8.597427 7.371173 5.759929 5.339168 23 O 6.860316 6.321510 4.408395 4.065896 2.318484 24 O 8.835740 8.645978 6.907574 5.864146 4.727509 25 O 10.686888 10.617694 9.000338 7.849003 6.952594 26 P 11.461908 11.578738 10.165002 8.766343 8.155541 27 P 9.174157 9.262074 7.790515 6.281124 5.593231 28 H 4.383250 2.058934 2.062706 5.122316 4.476841 29 H 5.214587 5.513586 4.501848 2.131577 2.148803 30 H 9.560024 8.891090 6.856949 6.852952 5.195449 31 H 7.940450 7.416943 5.614654 5.322317 3.877406 32 H 8.905367 8.207695 6.077903 6.115272 4.311390 33 H 8.910412 7.679000 5.379700 6.665838 4.530672 34 H 6.630033 5.523100 3.464381 4.601874 2.644491 35 H 6.257834 5.242945 3.146597 4.105542 2.092541 36 H 1.010287 2.500385 4.704930 4.076826 5.504313 37 H 1.010032 3.228981 4.766273 2.806262 4.732036 38 H 9.638442 8.384606 6.010055 7.320320 5.148942 39 H 6.021524 4.252410 1.908705 4.856021 2.920871 40 H 12.951675 12.742152 11.077586 10.282897 9.283777 41 H 9.964643 10.072266 8.869626 7.568666 7.097383 42 H 10.062823 10.565001 9.360585 7.174553 7.012639 16 17 18 19 20 16 O 0.000000 17 O 2.720003 0.000000 18 O 9.024040 9.895503 0.000000 19 O 8.497493 8.692181 2.508842 0.000000 20 O 7.136603 8.006438 4.613618 4.294016 0.000000 21 O 9.257965 9.922409 2.589427 2.648474 3.013024 22 O 6.772835 6.826967 4.519119 2.846967 2.650270 23 O 3.092949 3.619505 7.808107 6.877486 4.750530 24 O 4.797243 5.779898 5.075338 4.552205 2.429728 25 O 6.840925 7.728119 2.542406 2.564486 2.580285 26 P 8.422641 9.070226 1.590424 1.597719 3.352424 27 P 6.283251 6.928228 4.063833 3.280481 1.588674 28 H 6.656968 4.211882 13.124021 11.389415 10.632263 29 H 5.476688 5.156623 8.440584 7.070825 4.644799 30 H 3.911422 4.986931 5.137147 4.732557 4.295139 31 H 4.209231 4.339416 5.728890 4.520355 4.120904 32 H 2.530893 4.417650 7.134180 6.849819 4.763926 33 H 2.084880 2.868558 7.528642 6.839307 6.467560 34 H 3.322673 2.077678 8.089269 6.695620 6.282906 35 H 2.733086 2.674374 9.792725 8.788162 6.789825 36 H 9.500929 7.474002 13.726153 11.686014 10.544407 37 H 8.999781 7.314514 12.502396 10.530638 9.083054 38 H 0.969905 3.640209 8.774543 8.519968 7.121026 39 H 3.536092 0.987566 10.500448 9.131940 8.359949 40 H 8.604553 9.481828 0.972928 2.687430 5.075032 41 H 8.069689 8.070083 3.356749 0.986374 3.961392 42 H 8.070719 8.835008 4.353160 4.048044 0.979567 21 22 23 24 25 21 O 0.000000 22 O 3.420014 0.000000 23 O 7.235202 4.460910 0.000000 24 O 4.577189 2.635238 2.834618 0.000000 25 O 2.591707 2.566342 5.303716 2.543658 0.000000 26 P 1.477253 3.050482 6.756988 4.069839 1.665065 27 P 3.118622 1.488550 4.124599 1.582977 1.656239 28 H 12.606864 9.206510 6.457167 8.921733 10.914046 29 H 7.142547 4.243115 2.488304 3.870907 5.994411 30 H 5.607357 3.689630 3.372938 2.071421 3.070056 31 H 5.597083 2.712076 2.668311 2.083417 3.487225 32 H 7.074028 5.021347 2.060572 2.584288 4.794111 33 H 8.038713 5.542865 3.300501 4.049387 5.562129 34 H 7.980463 4.804604 2.679992 4.182243 5.927687 35 H 9.304490 6.387259 2.079466 4.887736 7.327329 36 H 12.423255 9.249773 7.774795 9.761209 11.559742 37 H 11.010526 7.984519 6.818803 8.563233 10.322946 38 H 9.173436 6.989635 3.587826 4.806955 6.697037 39 H 10.338339 7.109593 3.918154 6.274387 8.284842 40 H 3.429286 4.719599 7.690482 5.076851 2.680174 41 H 2.916319 2.041768 6.235555 4.136607 2.665570 42 H 2.315034 2.848850 5.655920 3.307971 2.793142 26 27 28 29 30 26 P 0.000000 27 P 2.764942 0.000000 28 H 12.006945 9.748806 0.000000 29 H 7.062192 4.405863 6.437595 0.000000 30 H 4.588682 3.044202 8.715778 5.160760 0.000000 31 H 4.752052 2.739352 7.482466 3.848983 1.788956 32 H 6.438112 4.165015 8.033052 4.365856 2.507403 33 H 7.000352 5.256922 6.995590 5.512896 2.526918 34 H 7.149400 5.076075 5.192636 3.968854 3.574537 35 H 8.786942 6.191573 5.032073 3.481573 5.004913 36 H 12.292632 10.075534 4.480198 6.201838 10.399210 37 H 11.014046 8.770747 5.263532 4.884224 9.473296 38 H 8.313564 6.323872 7.622185 6.056685 3.802556 39 H 9.568434 7.340922 3.246181 5.006954 5.716681 40 H 2.174389 4.281933 12.852869 8.558056 4.745615 41 H 2.126863 2.848600 10.556480 6.232836 4.497460 42 H 3.040959 2.125199 11.332875 5.319095 5.038217 31 32 33 34 35 31 H 0.000000 32 H 3.063294 0.000000 33 H 2.856465 2.804253 0.000000 34 H 2.444993 3.740398 2.415527 0.000000 35 H 4.353925 3.340929 3.829113 3.055938 0.000000 36 H 8.762365 9.807381 9.642994 7.337622 7.078725 37 H 7.823683 8.878415 9.092484 6.811474 6.489774 38 H 4.499635 2.411525 2.321597 4.056870 3.540695 39 H 4.827427 5.069210 3.784950 2.444713 2.713239 40 H 5.492367 6.906290 7.011988 7.752852 9.594614 41 H 3.937012 6.469634 6.468342 6.025354 8.111816 42 H 4.814208 5.722047 7.289820 7.027406 7.692156 36 37 38 39 40 36 H 0.000000 37 H 1.737977 0.000000 38 H 10.421240 9.854995 0.000000 39 H 6.571517 6.532518 4.491610 0.000000 40 H 13.756208 12.622068 8.328382 10.139709 0.000000 41 H 10.712055 9.551831 8.191903 8.433822 3.528511 42 H 10.988886 9.482693 8.057427 9.163247 4.971117 41 42 41 H 0.000000 42 H 3.790129 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.805963 -0.109921 1.162147 2 6 0 -2.241508 -1.224796 -1.091462 3 6 0 1.255221 1.481621 -0.033914 4 6 0 -4.138325 -1.660849 -0.238874 5 6 0 -5.346979 -2.187214 0.262339 6 6 0 -3.897436 -0.315723 0.043794 7 6 0 0.082097 2.148387 -0.737286 8 6 0 -0.766417 3.048421 0.188964 9 6 0 -1.863801 2.072379 0.646739 10 6 0 -2.095312 1.295568 -0.667996 11 7 0 -5.733877 -3.464505 0.026240 12 7 0 -6.168345 -1.382561 0.966263 13 7 0 -4.694353 0.509495 0.743284 14 7 0 -3.104777 -2.205545 -0.981903 15 7 0 -2.654974 -0.042863 -0.488349 16 8 0 -1.384563 4.096800 -0.536297 17 8 0 -2.964447 2.720181 1.197862 18 8 0 6.600661 0.190931 1.017305 19 8 0 4.763235 -1.165962 2.055090 20 8 0 3.333780 -1.055653 -1.992509 21 8 0 5.715568 -1.840563 -0.322385 22 8 0 2.414456 -1.419846 0.466380 23 8 0 -0.811478 1.141463 -1.246149 24 8 0 1.981389 0.712964 -1.019570 25 8 0 4.272531 0.287921 0.000333 26 15 0 5.389485 -0.768320 0.640029 27 15 0 2.920567 -0.479651 -0.570763 28 1 0 -6.499856 0.496171 1.740650 29 1 0 -1.289136 -1.274916 -1.599153 30 1 0 1.931575 2.237083 0.382344 31 1 0 0.911776 0.818009 0.765232 32 1 0 0.462268 2.724234 -1.590191 33 1 0 -0.191609 3.438226 1.041633 34 1 0 -1.395160 1.368180 1.359665 35 1 0 -2.757189 1.870467 -1.329451 36 1 0 -6.517017 -3.823900 0.553693 37 1 0 -5.056973 -4.117323 -0.342264 38 1 0 -0.691622 4.704114 -0.839146 39 1 0 -3.725038 2.090274 1.195746 40 1 0 6.343749 0.951920 1.566379 41 1 0 3.858981 -1.530333 1.905115 42 1 0 4.000238 -1.763903 -1.875172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3035430 0.0724502 0.0637657 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3045.1049942463 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95479019 A.U. after 12 cycles Convg = 0.6224D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003974361 RMS 0.000892586 Step number 26 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.77D-01 DXMaxT set to 8.32D-01 Eigenvalues --- 0.00256 0.00327 0.00454 0.00538 0.00899 Eigenvalues --- 0.01283 0.01822 0.02106 0.02181 0.02228 Eigenvalues --- 0.02249 0.02344 0.02381 0.02433 0.02585 Eigenvalues --- 0.02897 0.02992 0.03054 0.03505 0.03686 Eigenvalues --- 0.04175 0.04391 0.04664 0.05046 0.05189 Eigenvalues --- 0.05266 0.05356 0.05398 0.05499 0.05532 Eigenvalues --- 0.05580 0.05670 0.05979 0.06111 0.06446 Eigenvalues --- 0.07360 0.07668 0.09335 0.10418 0.11596 Eigenvalues --- 0.12071 0.13692 0.13769 0.13794 0.14233 Eigenvalues --- 0.14517 0.14821 0.15287 0.15583 0.15998 Eigenvalues --- 0.16000 0.16002 0.16008 0.16063 0.16095 Eigenvalues --- 0.16909 0.17131 0.17178 0.18128 0.18952 Eigenvalues --- 0.19316 0.19798 0.20771 0.21594 0.22055 Eigenvalues --- 0.22225 0.23062 0.23518 0.23858 0.24415 Eigenvalues --- 0.24947 0.25007 0.25021 0.25913 0.26199 Eigenvalues --- 0.27451 0.28250 0.30478 0.32232 0.34038 Eigenvalues --- 0.34050 0.34199 0.34233 0.34313 0.34555 Eigenvalues --- 0.37684 0.38770 0.39278 0.39862 0.41308 Eigenvalues --- 0.42543 0.43203 0.44067 0.44645 0.47721 Eigenvalues --- 0.48960 0.50301 0.50977 0.51169 0.51737 Eigenvalues --- 0.52090 0.53146 0.54591 0.55443 0.57642 Eigenvalues --- 0.61139 0.61458 0.62486 0.65277 0.74787 Eigenvalues --- 0.76817 0.77441 0.80468 0.93589 0.93910 Eigenvalues --- 0.99244 0.99417 0.99515 1.00538 1.19760 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.301 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.39745 -0.29534 -0.04245 -0.05966 Cosine: 0.974 > 0.710 Length: 1.068 GDIIS step was calculated using 4 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.06271175 RMS(Int)= 0.00289628 Iteration 2 RMS(Cart)= 0.00379948 RMS(Int)= 0.00016551 Iteration 3 RMS(Cart)= 0.00001749 RMS(Int)= 0.00016477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016477 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52779 0.00005 -0.00024 -0.00026 -0.00050 2.52729 R2 2.53167 0.00004 -0.00007 -0.00028 -0.00035 2.53132 R3 2.05581 -0.00034 -0.00003 -0.00033 -0.00035 2.05546 R4 2.47771 -0.00009 -0.00031 -0.00187 -0.00219 2.47551 R5 2.62642 -0.00070 0.00033 0.00183 0.00218 2.62860 R6 2.04167 -0.00043 -0.00003 -0.00035 -0.00038 2.04129 R7 2.87557 0.00002 -0.00046 -0.00320 -0.00366 2.87191 R8 2.73173 0.00051 -0.00055 -0.00115 -0.00170 2.73003 R9 2.07134 -0.00004 0.00001 -0.00058 -0.00057 2.07077 R10 2.06748 -0.00003 -0.00005 0.00070 0.00065 2.06812 R11 2.66520 0.00012 -0.00021 -0.00095 -0.00117 2.66403 R12 2.63703 0.00063 0.00018 0.00057 0.00073 2.63776 R13 2.61644 -0.00085 0.00046 0.00193 0.00236 2.61880 R14 2.56119 -0.00038 0.00010 0.00161 0.00172 2.56291 R15 2.54771 -0.00018 -0.00005 -0.00027 -0.00032 2.54739 R16 2.53910 0.00060 -0.00005 -0.00068 -0.00073 2.53837 R17 2.60573 0.00009 0.00038 0.00144 0.00185 2.60758 R18 2.92021 0.00070 0.00086 0.00767 0.00849 2.92870 R19 2.71970 0.00054 -0.00030 -0.00151 -0.00195 2.71775 R20 2.07317 -0.00015 -0.00008 -0.00005 -0.00013 2.07304 R21 2.90703 -0.00080 -0.00015 0.00287 0.00283 2.90986 R22 2.67729 -0.00063 -0.00066 -0.00324 -0.00390 2.67338 R23 2.07818 0.00002 0.00001 0.00039 0.00040 2.07858 R24 2.91873 -0.00071 -0.00036 -0.00350 -0.00375 2.91498 R25 2.62856 -0.00189 -0.00034 -0.00052 -0.00086 2.62770 R26 2.09051 -0.00009 -0.00014 -0.00138 -0.00152 2.08898 R27 2.76242 0.00091 0.00063 -0.00091 -0.00028 2.76215 R28 2.67664 0.00024 0.00021 0.00033 0.00049 2.67713 R29 2.07536 -0.00034 -0.00002 0.00121 0.00119 2.07655 R30 1.90917 -0.00046 0.00005 0.00050 0.00054 1.90971 R31 1.90868 -0.00046 0.00004 0.00052 0.00057 1.90925 R32 1.83285 -0.00016 -0.00002 -0.00054 -0.00056 1.83230 R33 1.86623 -0.00113 0.00040 -0.00154 -0.00114 1.86509 R34 3.00547 0.00191 0.00060 0.00071 0.00131 3.00678 R35 1.83857 -0.00112 0.00020 0.00055 0.00076 1.83932 R36 3.01925 0.00126 -0.00034 -0.00583 -0.00618 3.01307 R37 1.86398 0.00016 0.00305 0.01337 0.01642 1.88040 R38 3.00216 0.00128 -0.00102 -0.00555 -0.00657 2.99559 R39 1.85111 0.00083 0.00184 0.00963 0.01147 1.86258 R40 2.79160 0.00001 0.00062 0.00431 0.00493 2.79654 R41 2.81295 -0.00079 0.00062 0.00446 0.00508 2.81803 R42 2.99139 0.00186 -0.00071 -0.00433 -0.00504 2.98635 R43 3.14652 -0.00397 0.00046 0.00391 0.00438 3.15089 R44 3.12984 -0.00397 0.00072 0.00409 0.00481 3.13465 A1 2.23812 0.00046 0.00030 0.00122 0.00152 2.23964 A2 2.02098 -0.00020 0.00007 0.00010 0.00017 2.02114 A3 2.02407 -0.00025 -0.00034 -0.00133 -0.00167 2.02240 A4 1.98666 -0.00001 0.00041 -0.00031 -0.00010 1.98656 A5 2.19561 -0.00011 -0.00004 -0.00064 -0.00080 2.19481 A6 2.10087 0.00014 -0.00022 0.00112 0.00077 2.10165 A7 1.88083 -0.00011 0.00063 0.00163 0.00226 1.88309 A8 1.92756 0.00009 0.00084 0.00161 0.00244 1.93000 A9 1.94057 -0.00009 -0.00117 -0.00579 -0.00696 1.93361 A10 1.89173 -0.00025 -0.00069 -0.00545 -0.00614 1.88559 A11 1.91051 0.00028 0.00020 0.00468 0.00489 1.91540 A12 1.91173 0.00006 0.00020 0.00331 0.00352 1.91525 A13 2.02161 0.00041 0.00047 0.00132 0.00178 2.02340 A14 2.32350 -0.00062 -0.00060 -0.00211 -0.00269 2.32080 A15 1.93806 0.00021 0.00014 0.00086 0.00088 1.93894 A16 2.13466 -0.00004 0.00010 0.00080 0.00090 2.13556 A17 2.07705 -0.00004 -0.00004 -0.00080 -0.00085 2.07621 A18 2.07090 0.00010 -0.00007 0.00017 0.00010 2.07100 A19 2.20817 -0.00065 -0.00065 -0.00074 -0.00140 2.20678 A20 1.84223 -0.00058 -0.00010 -0.00132 -0.00145 1.84078 A21 2.23166 0.00126 0.00072 0.00237 0.00310 2.23476 A22 1.98391 -0.00007 -0.00077 -0.00053 -0.00100 1.98291 A23 1.91296 0.00027 -0.00050 -0.00741 -0.00767 1.90530 A24 1.89885 -0.00012 0.00132 0.00704 0.00821 1.90705 A25 1.85303 0.00011 -0.00033 0.00598 0.00500 1.85803 A26 1.92896 -0.00005 -0.00024 -0.00921 -0.00938 1.91958 A27 1.88337 -0.00013 0.00053 0.00420 0.00493 1.88830 A28 1.77269 -0.00046 -0.00015 -0.00026 -0.00094 1.77175 A29 1.94306 0.00017 0.00041 0.00134 0.00184 1.94490 A30 1.96512 0.00028 -0.00042 0.00186 0.00164 1.96676 A31 1.88662 -0.00024 -0.00039 0.00161 0.00134 1.88796 A32 1.94661 0.00022 -0.00051 -0.00338 -0.00369 1.94292 A33 1.94193 -0.00001 0.00095 -0.00113 -0.00030 1.94163 A34 1.74440 0.00080 -0.00031 -0.00023 -0.00099 1.74340 A35 1.96804 -0.00051 -0.00057 -0.00391 -0.00429 1.96375 A36 1.86864 0.00026 -0.00032 0.00140 0.00112 1.86976 A37 2.04080 -0.00089 -0.00071 -0.00013 -0.00063 2.04017 A38 1.86703 -0.00040 0.00032 -0.00586 -0.00552 1.86150 A39 1.95663 0.00079 0.00145 0.00782 0.00917 1.96580 A40 1.99684 -0.00051 0.00036 0.00027 0.00084 1.99768 A41 1.84036 -0.00001 -0.00088 -0.00705 -0.00848 1.83189 A42 1.91744 -0.00041 -0.00077 -0.00264 -0.00336 1.91407 A43 1.87294 0.00037 -0.00035 -0.00279 -0.00290 1.87004 A44 1.89924 0.00034 0.00123 0.00545 0.00657 1.90581 A45 1.93625 0.00024 0.00039 0.00675 0.00723 1.94347 A46 2.05510 0.00007 0.00044 -0.00248 -0.00219 2.05290 A47 2.07301 0.00009 0.00064 -0.00118 -0.00069 2.07232 A48 2.07151 -0.00002 0.00040 -0.00321 -0.00297 2.06854 A49 2.07059 -0.00015 -0.00027 -0.00036 -0.00063 2.06996 A50 1.95081 -0.00003 0.00020 -0.00061 -0.00042 1.95039 A51 1.81528 0.00014 -0.00012 0.00073 0.00046 1.81575 A52 1.84133 0.00035 -0.00019 0.00095 0.00066 1.84199 A53 2.22863 -0.00093 -0.00272 -0.00708 -0.00986 2.21877 A54 2.18167 0.00073 0.00252 0.00243 0.00483 2.18650 A55 1.88754 0.00017 0.00044 0.00074 0.00117 1.88871 A56 1.88758 -0.00284 -0.00302 -0.00660 -0.00962 1.87796 A57 1.98727 -0.00071 0.00063 -0.00157 -0.00095 1.98632 A58 1.89295 -0.00046 0.00208 -0.00436 -0.00229 1.89066 A59 1.90912 0.00033 -0.00047 -0.00320 -0.00367 1.90545 A60 1.92018 -0.00032 0.00036 -0.00483 -0.00596 1.91422 A61 2.10056 -0.00038 0.00036 0.00631 0.00668 2.10724 A62 1.96716 -0.00319 0.00562 -0.01234 -0.00672 1.96044 A63 1.81163 0.00063 0.00789 0.01993 0.02784 1.83946 A64 2.00890 0.00064 -0.00254 -0.00279 -0.00533 2.00357 A65 1.79198 0.00234 -0.00102 0.01702 0.01605 1.80803 A66 2.07474 0.00002 -0.00343 -0.00229 -0.00595 2.06879 A67 1.80823 -0.00253 -0.00203 -0.01374 -0.01603 1.79220 A68 1.93715 -0.00098 0.00159 -0.01532 -0.01391 1.92324 A69 2.07484 0.00031 -0.00026 0.00470 0.00406 2.07889 A70 1.74543 0.00026 0.00641 0.01228 0.01878 1.76420 A71 1.83827 -0.00134 -0.00602 -0.01814 -0.02443 1.81384 A72 2.06199 0.00075 -0.00247 -0.00095 -0.00342 2.05857 A73 1.90711 -0.00172 0.00007 -0.02018 -0.02028 1.88683 A74 1.80586 0.00187 0.00233 0.02497 0.02747 1.83333 D1 -0.00179 -0.00004 0.00014 -0.00333 -0.00321 -0.00499 D2 -3.13577 -0.00011 -0.00208 -0.00338 -0.00547 -3.14125 D3 0.00347 0.00009 -0.00039 0.00119 0.00079 0.00426 D4 3.13744 0.00017 0.00184 0.00124 0.00307 3.14051 D5 -0.02471 0.00239 0.00469 0.02527 0.02994 0.00523 D6 3.12606 0.00069 -0.00229 0.00303 0.00072 3.12678 D7 -0.00332 -0.00145 -0.00548 -0.01780 -0.02328 -0.02660 D8 -2.88528 -0.00222 -0.00386 -0.00359 -0.00754 -2.89281 D9 3.12965 0.00015 0.00108 0.00310 0.00421 3.13386 D10 0.24769 -0.00062 0.00270 0.01731 0.01995 0.26765 D11 -3.10878 0.00043 -0.00249 -0.02809 -0.03079 -3.13957 D12 1.10419 0.00015 -0.00121 -0.03020 -0.03118 1.07301 D13 -0.95142 0.00022 -0.00234 -0.03511 -0.03748 -0.98891 D14 -1.04539 0.00012 -0.00248 -0.03279 -0.03548 -1.08087 D15 -3.11561 -0.00015 -0.00120 -0.03490 -0.03587 3.13170 D16 1.11196 -0.00009 -0.00234 -0.03981 -0.04217 1.06979 D17 1.08066 0.00020 -0.00244 -0.03142 -0.03406 1.04660 D18 -0.98956 -0.00007 -0.00116 -0.03352 -0.03446 -1.02401 D19 -3.04517 -0.00001 -0.00230 -0.03844 -0.04076 -3.08593 D20 -2.76566 0.00007 0.00684 0.02299 0.02983 -2.73584 D21 1.43124 0.00015 0.00588 0.02319 0.02907 1.46030 D22 -0.65302 0.00006 0.00593 0.01970 0.02563 -0.62739 D23 3.10131 0.00069 0.00103 0.00811 0.00914 3.11045 D24 -0.00343 -0.00001 0.00124 0.00285 0.00410 0.00068 D25 -0.03394 -0.00051 -0.00079 -0.00739 -0.00816 -0.04210 D26 -3.13868 -0.00121 -0.00058 -0.01265 -0.01320 3.13131 D27 0.00581 0.00007 -0.00166 -0.00539 -0.00707 -0.00126 D28 3.09965 0.00074 -0.00250 0.00128 -0.00126 3.09839 D29 -3.14074 0.00101 -0.00024 0.00672 0.00648 -3.13426 D30 -0.04690 0.00167 -0.00108 0.01338 0.01230 -0.03461 D31 -3.10361 -0.00132 -0.00037 -0.00848 -0.00889 -3.11250 D32 0.04410 -0.00247 -0.00213 -0.02343 -0.02557 0.01853 D33 2.94621 -0.00010 0.00236 -0.00917 -0.00678 2.93944 D34 0.23749 -0.00045 -0.00039 0.00844 0.00803 0.24552 D35 -0.23211 0.00060 0.00214 -0.00394 -0.00177 -0.23388 D36 -2.94083 0.00024 -0.00060 0.01367 0.01303 -2.92780 D37 0.00166 -0.00001 -0.00058 0.00098 0.00040 0.00206 D38 -3.10444 -0.00068 -0.00038 -0.00411 -0.00447 -3.10891 D39 -0.00558 -0.00010 0.00120 0.00341 0.00462 -0.00095 D40 -3.08888 -0.00085 0.00226 -0.00460 -0.00233 -3.09121 D41 0.02976 -0.00020 0.00367 0.00188 0.00553 0.03529 D42 2.92072 0.00022 0.00111 -0.01366 -0.01263 2.90809 D43 3.12273 0.00041 0.00276 0.00854 0.01130 3.13403 D44 -0.26948 0.00083 0.00020 -0.00699 -0.00686 -0.27635 D45 -1.63089 -0.00039 0.00034 -0.04245 -0.04217 -1.67305 D46 2.64776 0.00006 0.00071 -0.04471 -0.04396 2.60380 D47 0.45309 -0.00028 -0.00054 -0.04573 -0.04631 0.40678 D48 0.47340 -0.00004 -0.00097 -0.04791 -0.04890 0.42450 D49 -1.53114 0.00042 -0.00060 -0.05017 -0.05070 -1.58183 D50 2.55738 0.00008 -0.00185 -0.05119 -0.05305 2.50433 D51 2.51142 -0.00015 -0.00065 -0.04429 -0.04508 2.46634 D52 0.50688 0.00030 -0.00028 -0.04655 -0.04688 0.46001 D53 -1.68779 -0.00004 -0.00153 -0.04756 -0.04923 -1.73701 D54 2.09486 -0.00013 0.00167 0.06962 0.07125 2.16611 D55 -0.05472 -0.00026 0.00310 0.07087 0.07384 0.01912 D56 -2.12308 -0.00019 0.00329 0.07635 0.07964 -2.04344 D57 -0.67146 0.00000 -0.00142 0.00968 0.00842 -0.66304 D58 -2.85145 0.00082 -0.00008 0.01196 0.01195 -2.83950 D59 1.27173 -0.00003 -0.00130 0.00363 0.00235 1.27409 D60 1.37447 -0.00012 -0.00119 0.01171 0.01058 1.38506 D61 -0.80552 0.00069 0.00014 0.01399 0.01411 -0.79140 D62 -2.96551 -0.00016 -0.00108 0.00566 0.00451 -2.96100 D63 -2.76855 -0.00016 -0.00060 0.00922 0.00876 -2.75980 D64 1.33464 0.00065 0.00073 0.01150 0.01229 1.34693 D65 -0.82536 -0.00020 -0.00048 0.00317 0.00269 -0.82267 D66 -1.19113 -0.00051 -0.01752 -0.06931 -0.08708 -1.27822 D67 -3.12384 0.00008 -0.01733 -0.07054 -0.08762 3.07173 D68 1.01633 -0.00002 -0.01703 -0.06668 -0.08372 0.93261 D69 2.72231 0.00020 0.00237 0.02576 0.02806 2.75036 D70 0.66854 0.00003 0.00317 0.03367 0.03668 0.70522 D71 -1.41896 -0.00004 0.00362 0.03108 0.03470 -1.38425 D72 -1.43191 -0.00034 0.00107 0.02069 0.02173 -1.41018 D73 2.79751 -0.00051 0.00187 0.02860 0.03036 2.82786 D74 0.71001 -0.00057 0.00232 0.02601 0.02837 0.73839 D75 0.77784 -0.00028 0.00275 0.02613 0.02892 0.80676 D76 -1.27592 -0.00046 0.00355 0.03405 0.03754 -1.23838 D77 2.91977 -0.00052 0.00400 0.03145 0.03556 2.95533 D78 2.82591 -0.00002 0.01198 -0.01366 -0.00182 2.82409 D79 0.81812 -0.00006 0.01333 -0.01031 0.00316 0.82128 D80 -1.34674 0.00053 0.01219 -0.00895 0.00325 -1.34349 D81 -2.33732 -0.00043 -0.01810 -0.02077 -0.03867 -2.37599 D82 1.11107 -0.00122 -0.01560 -0.00337 -0.01879 1.09229 D83 -0.30224 -0.00049 -0.01919 -0.03120 -0.05058 -0.35282 D84 -3.13703 -0.00127 -0.01669 -0.01380 -0.03070 3.11545 D85 1.79411 0.00020 -0.01825 -0.02170 -0.03992 1.75418 D86 -1.04068 -0.00059 -0.01575 -0.00429 -0.02004 -1.06073 D87 -0.39165 0.00042 -0.00392 -0.06557 -0.06928 -0.46093 D88 -2.52721 0.00083 -0.00367 -0.06058 -0.06421 -2.59141 D89 1.68335 0.00006 -0.00516 -0.06931 -0.07452 1.60883 D90 -0.96577 0.00175 0.00920 0.04298 0.05206 -0.91371 D91 3.02027 0.00073 0.00897 0.03126 0.04022 3.06049 D92 0.91336 -0.00000 0.00918 0.04006 0.04937 0.96273 D93 2.84700 -0.00001 -0.00277 -0.10312 -0.10597 2.74104 D94 -1.17831 0.00146 -0.00167 -0.09050 -0.09224 -1.27055 D95 0.98004 -0.00190 -0.00356 -0.12351 -0.12692 0.85312 D96 -0.96681 -0.00010 -0.01121 -0.15463 -0.16580 -1.13261 D97 3.04547 -0.00156 -0.01327 -0.16732 -0.18077 2.86470 D98 1.17672 -0.00329 -0.01640 -0.19338 -0.20963 0.96709 D99 3.04512 0.00037 0.00708 0.05225 0.05916 3.10428 D100 0.76600 -0.00079 0.00365 0.03615 0.03983 0.80584 D101 -1.34341 -0.00047 0.00328 0.04346 0.04688 -1.29653 D102 3.07939 0.00113 -0.00934 0.03366 0.02435 3.10374 D103 -1.32208 0.00177 -0.00181 0.05634 0.05435 -1.26773 D104 0.92383 -0.00054 -0.00646 0.03464 0.02834 0.95217 D105 -1.38689 0.00165 0.00163 0.06111 0.06232 -1.32458 D106 0.86070 0.00005 -0.00275 0.04202 0.03962 0.90032 D107 3.07191 0.00115 -0.00424 0.04494 0.04076 3.11268 Item Value Threshold Converged? Maximum Force 0.003974 0.002500 NO RMS Force 0.000893 0.001667 YES Maximum Displacement 0.381632 0.010000 NO RMS Displacement 0.062648 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362584 0.000000 3 C 7.396003 4.633897 0.000000 4 C 2.671426 2.125328 6.328314 0.000000 5 C 2.309059 3.521222 7.642460 1.409744 0.000000 6 C 2.220820 2.206187 5.521959 1.395843 2.378404 7 C 6.593103 4.135108 1.519751 5.723617 7.035017 8 C 6.021622 4.714159 2.568727 5.813158 6.960895 9 C 4.532801 3.753667 3.274947 4.461562 5.517633 10 C 4.378376 2.554540 3.437406 3.619110 4.857267 11 N 3.542722 4.295649 8.653247 2.423497 1.356232 12 N 1.337385 4.436440 8.093151 2.375864 1.348022 13 N 1.339518 3.522534 6.130050 2.445406 2.816403 14 N 4.034672 1.309985 5.875655 1.385807 2.563436 15 N 3.558837 1.390997 4.283731 2.209043 3.522923 16 O 6.318264 5.424575 3.739158 6.381665 7.460711 17 O 3.992893 4.610883 4.591596 4.741691 5.519545 18 O 12.456872 9.268159 5.638620 11.031597 12.266835 19 O 10.658850 7.655453 4.898436 9.191301 10.310079 20 O 9.788205 5.748398 3.834650 7.797104 9.140108 21 O 11.799676 8.068062 5.574161 9.923551 11.162465 22 O 8.383317 4.968097 3.180758 6.653012 7.865140 23 O 5.687266 2.763524 2.411032 4.462193 5.822756 24 O 8.157819 4.699135 1.444670 6.657692 8.032892 25 O 10.190677 6.842936 3.253994 8.698610 9.998861 26 P 11.272441 7.891440 4.784126 9.667223 10.898505 27 P 8.938127 5.301138 2.630223 7.223271 8.544392 28 H 1.087700 5.396406 8.067795 3.758851 3.272646 29 H 5.421369 1.080202 4.154047 3.180973 4.555501 30 H 8.203284 5.710159 1.095803 7.336654 8.620047 31 H 6.887221 4.334668 1.094404 5.850719 7.096649 32 H 7.381756 4.807323 2.147850 6.481156 7.810328 33 H 6.635466 5.541404 2.654054 6.581415 7.676177 34 H 4.665041 3.687097 3.038645 4.405007 5.446370 35 H 4.438117 3.133012 4.223428 3.951895 5.083474 36 H 3.828692 5.265396 9.517903 3.310841 2.032621 37 H 4.344718 4.104539 8.538028 2.626393 2.043932 38 H 7.287539 6.183123 3.852086 7.283638 8.398831 39 H 3.009157 4.267606 5.190871 4.007135 4.643114 40 H 12.252132 9.330552 5.434384 11.018828 12.234617 41 H 9.745341 6.722843 4.370610 8.222738 9.331466 42 H 10.562734 6.519775 4.631526 8.517442 9.822556 6 7 8 9 10 6 C 0.000000 7 C 4.755473 0.000000 8 C 4.597302 1.549801 0.000000 9 C 3.190300 2.392833 1.539830 0.000000 10 C 2.523922 2.333962 2.359328 1.542543 0.000000 11 N 3.647431 8.137100 8.199287 6.786946 6.033206 12 N 2.673897 7.389933 7.029397 5.529033 5.147623 13 N 1.343245 5.267799 4.703636 3.229772 3.070438 14 N 2.293718 5.422286 5.879776 4.745363 3.654365 15 N 1.379870 3.527980 3.690750 2.526451 1.461665 16 O 5.102101 2.450647 1.414694 2.393991 2.899294 17 O 3.359394 3.654200 2.438118 1.390520 2.500685 18 O 10.603958 7.091900 8.010493 8.726158 8.960182 19 O 8.915664 6.394295 7.239160 7.524720 7.749475 20 O 7.624723 4.758042 6.221335 6.645297 6.094240 21 O 9.783418 6.907578 8.142145 8.598681 8.412132 22 O 6.450184 4.414980 5.476642 5.511483 5.363693 23 O 3.648630 1.438173 2.394392 2.348318 1.416676 24 O 6.093797 2.397048 3.806594 4.411886 4.129530 25 O 8.233834 4.669252 5.770907 6.440693 6.492790 26 P 9.357884 6.240309 7.295670 7.820361 7.882584 27 P 6.882391 3.865362 5.154116 5.555273 5.311943 28 H 3.209569 7.227867 6.456065 5.013667 5.093026 29 H 3.230567 3.816185 4.729347 4.081314 2.843396 30 H 6.450367 2.163626 2.842050 3.861699 4.294906 31 H 5.099437 2.165164 2.829211 3.074464 3.411350 32 H 5.538400 1.097007 2.183433 3.278716 3.037829 33 H 5.366430 2.219623 1.099937 2.193759 3.333134 34 H 3.297394 2.685834 2.143779 1.105441 2.139849 35 H 2.840453 2.877748 2.743781 2.174384 1.098861 36 H 4.408172 9.010259 8.972687 7.513167 6.875599 37 H 3.995012 8.134233 8.378196 7.037882 6.178369 38 H 6.032970 2.716658 1.949116 3.241664 3.726522 39 H 2.640011 4.263196 3.262359 1.933274 2.590440 40 H 10.490309 6.888219 7.646450 8.408175 8.802148 41 H 7.993880 5.809326 6.668437 6.805555 6.959259 42 H 8.422285 5.672939 7.097898 7.503245 7.005059 11 12 13 14 15 11 N 0.000000 12 N 2.325978 0.000000 13 N 4.171344 2.409269 0.000000 14 N 3.083392 3.722018 3.589278 0.000000 15 N 4.632245 4.032819 2.448012 2.263370 0.000000 16 O 8.731699 7.412460 5.032008 6.549442 4.332593 17 O 6.863057 5.194714 2.822167 5.375621 3.238903 18 O 12.968842 12.919797 11.344975 10.257514 9.427912 19 O 10.922972 10.986030 9.688166 8.464733 7.895903 20 O 9.708425 10.046396 8.689086 6.724879 6.325651 21 O 11.661743 12.034686 10.764142 8.915603 8.589353 22 O 8.489759 8.647184 7.388188 5.822716 5.355565 23 O 6.857611 6.322491 4.413004 4.060964 2.316099 24 O 8.890627 8.685847 6.930514 5.917519 4.756183 25 O 10.758872 10.669247 9.030926 7.916458 6.991002 26 P 11.530741 11.635250 10.201872 8.820248 8.187965 27 P 9.247009 9.311822 7.814230 6.346429 5.620372 28 H 4.383652 2.058656 2.061329 5.121329 4.477654 29 H 5.212271 5.513534 4.504749 2.129909 2.150140 30 H 9.668945 8.985436 6.926375 6.948672 5.265981 31 H 8.087493 7.534324 5.696699 5.467092 3.980903 32 H 8.889474 8.183795 6.050814 6.108387 4.295903 33 H 8.920176 7.678604 5.369846 6.679055 4.534532 34 H 6.650481 5.538145 3.467637 4.616675 2.648824 35 H 6.268314 5.266644 3.180105 4.103236 2.097649 36 H 1.010574 2.499523 4.704399 4.074700 5.503473 37 H 1.010331 3.228722 4.766940 2.805359 4.731880 38 H 9.654549 8.378585 6.000269 7.362264 5.182665 39 H 5.996635 4.231267 1.880182 4.826939 2.893683 40 H 13.011011 12.794624 11.129826 10.351662 9.349669 41 H 9.929870 10.031183 8.802165 7.494320 7.002307 42 H 10.316396 10.765207 9.502951 7.409719 7.161320 16 17 18 19 20 16 O 0.000000 17 O 2.710595 0.000000 18 O 9.098597 9.947764 0.000000 19 O 8.539643 8.724012 2.533928 0.000000 20 O 7.164522 8.035785 4.575571 4.158564 0.000000 21 O 9.254963 9.943302 2.587796 2.643183 2.902082 22 O 6.758070 6.816832 4.502110 2.745478 2.652697 23 O 3.130218 3.616292 7.816739 6.799797 4.759767 24 O 4.798957 5.785004 5.125212 4.538172 2.444015 25 O 6.866320 7.746951 2.561020 2.547563 2.555393 26 P 8.460921 9.107572 1.591119 1.594450 3.276861 27 P 6.278013 6.927333 4.077461 3.218605 1.585198 28 H 6.636263 4.194778 13.165937 11.396115 10.698602 29 H 5.491321 5.153656 8.512978 7.037229 4.748560 30 H 3.895758 5.038968 5.209718 4.850390 4.286781 31 H 4.186531 4.362181 5.711848 4.512698 4.150126 32 H 2.515122 4.394474 7.254462 6.905139 4.810386 33 H 2.083038 2.868347 7.595775 6.904899 6.481138 34 H 3.322187 2.082922 8.125972 6.710070 6.309523 35 H 2.715398 2.677525 9.811975 8.747340 6.800682 36 H 9.489210 7.458879 13.788020 11.674705 10.653568 37 H 8.994599 7.301058 12.568756 10.508050 9.200524 38 H 0.969610 3.610364 8.875327 8.588302 7.195049 39 H 3.526952 0.986963 10.537982 9.140095 8.385024 40 H 8.730782 9.559210 0.973328 2.697915 5.071272 41 H 8.003077 8.015430 3.367741 0.995064 3.789674 42 H 8.086230 8.891501 4.162814 3.846473 0.985637 21 22 23 24 25 21 O 0.000000 22 O 3.458504 0.000000 23 O 7.181822 4.393851 0.000000 24 O 4.561256 2.632505 2.808007 0.000000 25 O 2.583349 2.552054 5.289737 2.570912 0.000000 26 P 1.479863 3.043791 6.729781 4.088577 1.667381 27 P 3.114230 1.491238 4.081223 1.580310 1.658785 28 H 12.659265 9.230326 6.461070 8.945228 10.945160 29 H 7.183781 4.297701 2.481492 3.929566 6.067364 30 H 5.628263 3.737336 3.366826 2.065951 3.093830 31 H 5.610800 2.733221 2.666979 2.086388 3.457039 32 H 7.086933 5.031541 2.063218 2.608801 4.865365 33 H 8.055511 5.523810 3.294484 4.052358 5.580186 34 H 8.007054 4.791811 2.645720 4.191708 5.941279 35 H 9.264569 6.354234 2.085213 4.856725 7.318635 36 H 12.519938 9.325063 7.770417 9.814325 11.628715 37 H 11.106473 8.067701 6.813319 8.622427 10.399551 38 H 9.200146 7.003012 3.675004 4.850339 6.751455 39 H 10.351617 7.093113 3.904452 6.272588 8.295223 40 H 3.430286 4.688535 7.737695 5.167758 2.723136 41 H 2.947922 1.884539 6.063034 4.030785 2.585753 42 H 2.099831 2.911202 5.698607 3.308360 2.661675 26 27 28 29 30 26 P 0.000000 27 P 2.762782 0.000000 28 H 12.050317 9.775911 0.000000 29 H 7.112890 4.470085 6.438320 0.000000 30 H 4.653065 3.055336 8.789561 5.247954 0.000000 31 H 4.752659 2.741496 7.562144 3.992132 1.791211 32 H 6.507122 4.186853 8.001927 4.373403 2.498648 33 H 7.045647 5.248863 6.983406 5.538560 2.556024 34 H 7.180400 5.076035 5.199229 3.987469 3.657102 35 H 8.776720 6.160999 5.065923 3.459615 4.989453 36 H 12.361092 10.146486 4.479198 6.198998 10.509729 37 H 11.083156 8.849587 5.262790 4.881819 9.585399 38 H 8.379053 6.354671 7.591707 6.124622 3.775216 39 H 9.593196 7.333728 3.234893 4.985841 5.769294 40 H 2.174705 4.312572 12.897905 8.650368 4.866502 41 H 2.128421 2.718366 10.510337 6.138368 4.521894 42 H 2.848932 2.123836 11.482853 5.529622 4.985634 31 32 33 34 35 31 H 0.000000 32 H 3.064076 0.000000 33 H 2.801696 2.820734 0.000000 34 H 2.484335 3.738262 2.413504 0.000000 35 H 4.375441 3.259899 3.808313 3.052154 0.000000 36 H 8.905120 9.790155 9.649880 7.355688 7.092183 37 H 7.976802 8.868540 9.105212 6.830684 6.495888 38 H 4.473742 2.467827 2.292024 4.052492 3.554510 39 H 4.861779 5.035643 3.780861 2.442095 2.722378 40 H 5.478909 7.088495 7.117218 7.803395 9.653750 41 H 3.861463 6.411853 6.430330 5.961684 7.982323 42 H 4.848531 5.749382 7.280074 7.085617 7.748481 36 37 38 39 40 36 H 0.000000 37 H 1.736947 0.000000 38 H 10.430083 9.881780 0.000000 39 H 6.547288 6.505713 4.469632 0.000000 40 H 13.807254 12.680073 8.481499 10.197919 0.000000 41 H 10.683654 9.513497 8.148231 8.363139 3.511056 42 H 11.241084 9.751971 8.097645 9.232648 4.810034 41 42 41 H 0.000000 42 H 3.621636 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.825377 -0.100509 1.159444 2 6 0 -2.272077 -1.239873 -1.100656 3 6 0 1.284945 1.537676 -0.049079 4 6 0 -4.173483 -1.658176 -0.248190 5 6 0 -5.388310 -2.175541 0.245679 6 6 0 -3.914529 -0.319167 0.049088 7 6 0 0.075303 2.145215 -0.739953 8 6 0 -0.782690 3.043544 0.186728 9 6 0 -1.872576 2.057989 0.647061 10 6 0 -2.086844 1.269807 -0.661486 11 7 0 -5.786641 -3.449165 0.003641 12 7 0 -6.202034 -1.367190 0.953905 13 7 0 -4.705130 0.509662 0.750729 14 7 0 -3.138639 -2.215163 -0.982579 15 7 0 -2.666528 -0.059562 -0.479249 16 8 0 -1.407673 4.085706 -0.537601 17 8 0 -2.982357 2.703050 1.181689 18 8 0 6.628945 0.139634 1.082812 19 8 0 4.735564 -1.284819 1.981050 20 8 0 3.408948 -1.026118 -1.951738 21 8 0 5.747983 -1.782383 -0.409317 22 8 0 2.432651 -1.379535 0.489316 23 8 0 -0.787574 1.089103 -1.196476 24 8 0 1.992062 0.732999 -1.018385 25 8 0 4.295527 0.306079 0.040564 26 15 0 5.413927 -0.781829 0.628610 27 15 0 2.940252 -0.442950 -0.554207 28 1 0 -6.515514 0.510965 1.736420 29 1 0 -1.319052 -1.300030 -1.605592 30 1 0 1.964306 2.323495 0.299837 31 1 0 0.977061 0.913498 0.795509 32 1 0 0.407718 2.718035 -1.614481 33 1 0 -0.213278 3.437821 1.041231 34 1 0 -1.399838 1.360920 1.363032 35 1 0 -2.723047 1.850998 -1.343366 36 1 0 -6.571898 -3.802973 0.532272 37 1 0 -5.112004 -4.108708 -0.357794 38 1 0 -0.731167 4.739196 -0.773043 39 1 0 -3.731964 2.061056 1.176416 40 1 0 6.378210 0.838433 1.712239 41 1 0 3.793335 -1.536611 1.783670 42 1 0 4.198467 -1.600012 -1.814676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3065111 0.0717713 0.0632432 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3044.2743865459 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95560342 A.U. after 12 cycles Convg = 0.8882D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003967249 RMS 0.000886104 Step number 27 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.95D-01 RLast= 5.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00262 0.00383 0.00479 0.00498 0.00871 Eigenvalues --- 0.01253 0.01773 0.02062 0.02113 0.02201 Eigenvalues --- 0.02232 0.02344 0.02375 0.02411 0.02572 Eigenvalues --- 0.02789 0.02897 0.03015 0.03373 0.03603 Eigenvalues --- 0.04186 0.04300 0.04409 0.05067 0.05187 Eigenvalues --- 0.05270 0.05363 0.05410 0.05506 0.05532 Eigenvalues --- 0.05598 0.05681 0.05980 0.06093 0.06469 Eigenvalues --- 0.07332 0.07685 0.09309 0.10408 0.11365 Eigenvalues --- 0.11647 0.13664 0.13683 0.13800 0.14232 Eigenvalues --- 0.14777 0.15162 0.15446 0.15834 0.15995 Eigenvalues --- 0.16000 0.16001 0.16007 0.16056 0.16460 Eigenvalues --- 0.16838 0.17000 0.17148 0.17974 0.19071 Eigenvalues --- 0.19258 0.19882 0.20687 0.21890 0.22128 Eigenvalues --- 0.22645 0.23502 0.23837 0.24352 0.24858 Eigenvalues --- 0.25000 0.25014 0.25851 0.26183 0.27263 Eigenvalues --- 0.27839 0.28773 0.30679 0.33825 0.34039 Eigenvalues --- 0.34197 0.34215 0.34293 0.34454 0.34686 Eigenvalues --- 0.37877 0.38739 0.39324 0.39854 0.41396 Eigenvalues --- 0.42459 0.43220 0.44063 0.44644 0.47730 Eigenvalues --- 0.48956 0.50296 0.50961 0.51170 0.51787 Eigenvalues --- 0.52016 0.53125 0.54567 0.55428 0.57761 Eigenvalues --- 0.61139 0.61818 0.62465 0.65335 0.75058 Eigenvalues --- 0.76634 0.77953 0.80739 0.93617 0.93922 Eigenvalues --- 0.99188 0.99448 0.99565 1.00496 1.19229 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.82651 0.17349 Cosine: 0.966 > 0.500 Length: 1.036 GDIIS step was calculated using 2 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.05789412 RMS(Int)= 0.00090431 Iteration 2 RMS(Cart)= 0.00131711 RMS(Int)= 0.00003594 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00003593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003593 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52729 -0.00009 0.00009 -0.00029 -0.00021 2.52708 R2 2.53132 0.00036 0.00006 -0.00009 -0.00003 2.53129 R3 2.05546 -0.00020 0.00006 -0.00016 -0.00010 2.05536 R4 2.47551 0.00052 0.00038 -0.00091 -0.00053 2.47498 R5 2.62860 -0.00099 -0.00038 -0.00058 -0.00094 2.62767 R6 2.04129 -0.00027 0.00007 -0.00033 -0.00027 2.04102 R7 2.87191 0.00062 0.00063 0.00006 0.00070 2.87261 R8 2.73003 0.00164 0.00029 -0.00004 0.00026 2.73029 R9 2.07077 -0.00004 0.00010 -0.00012 -0.00002 2.07074 R10 2.06812 -0.00018 -0.00011 0.00021 0.00010 2.06822 R11 2.66403 0.00042 0.00020 0.00000 0.00021 2.66424 R12 2.63776 0.00039 -0.00013 0.00141 0.00128 2.63904 R13 2.61880 -0.00197 -0.00041 -0.00052 -0.00095 2.61784 R14 2.56291 -0.00113 -0.00030 -0.00100 -0.00130 2.56161 R15 2.54739 0.00013 0.00006 -0.00021 -0.00016 2.54723 R16 2.53837 0.00062 0.00013 0.00119 0.00132 2.53969 R17 2.60758 -0.00026 -0.00032 0.00103 0.00073 2.60830 R18 2.92870 -0.00003 -0.00147 0.00239 0.00095 2.92965 R19 2.71775 0.00084 0.00034 -0.00042 -0.00005 2.71771 R20 2.07304 -0.00004 0.00002 -0.00044 -0.00042 2.07263 R21 2.90986 -0.00055 -0.00049 -0.00026 -0.00077 2.90909 R22 2.67338 0.00032 0.00068 -0.00245 -0.00177 2.67161 R23 2.07858 -0.00025 -0.00007 0.00002 -0.00005 2.07853 R24 2.91498 0.00093 0.00065 0.00118 0.00179 2.91677 R25 2.62770 -0.00096 0.00015 -0.00258 -0.00244 2.62527 R26 2.08898 0.00040 0.00026 -0.00156 -0.00130 2.08768 R27 2.76215 0.00104 0.00005 0.00166 0.00170 2.76385 R28 2.67713 0.00002 -0.00008 0.00045 0.00036 2.67749 R29 2.07655 -0.00048 -0.00021 -0.00026 -0.00047 2.07608 R30 1.90971 -0.00063 -0.00009 -0.00040 -0.00049 1.90921 R31 1.90925 -0.00064 -0.00010 -0.00039 -0.00049 1.90876 R32 1.83230 -0.00011 0.00010 -0.00060 -0.00051 1.83179 R33 1.86509 0.00009 0.00020 -0.00161 -0.00141 1.86368 R34 3.00678 -0.00005 -0.00023 0.00174 0.00152 3.00830 R35 1.83932 -0.00117 -0.00013 -0.00020 -0.00033 1.83899 R36 3.01307 0.00052 0.00107 -0.00146 -0.00038 3.01269 R37 1.88040 -0.00245 -0.00285 0.00625 0.00340 1.88379 R38 2.99559 0.00153 0.00114 -0.00175 -0.00061 2.99498 R39 1.86258 -0.00012 -0.00199 0.00706 0.00507 1.86765 R40 2.79654 0.00015 -0.00086 0.00197 0.00111 2.79765 R41 2.81803 -0.00121 -0.00088 0.00005 -0.00083 2.81720 R42 2.98635 0.00141 0.00087 0.00006 0.00094 2.98729 R43 3.15089 -0.00334 -0.00076 -0.00663 -0.00739 3.14350 R44 3.13465 -0.00240 -0.00083 -0.00338 -0.00422 3.13043 A1 2.23964 -0.00012 -0.00026 0.00162 0.00135 2.24099 A2 2.02114 -0.00001 -0.00003 -0.00074 -0.00077 2.02037 A3 2.02240 0.00013 0.00029 -0.00089 -0.00060 2.02180 A4 1.98656 0.00035 0.00002 -0.00029 -0.00023 1.98633 A5 2.19481 -0.00015 0.00014 -0.00009 0.00006 2.19487 A6 2.10165 -0.00020 -0.00013 0.00027 0.00014 2.10179 A7 1.88309 0.00015 -0.00039 0.00231 0.00192 1.88501 A8 1.93000 -0.00020 -0.00042 -0.00128 -0.00170 1.92830 A9 1.93361 0.00041 0.00121 0.00014 0.00134 1.93495 A10 1.88559 -0.00002 0.00107 -0.00367 -0.00261 1.88298 A11 1.91540 -0.00025 -0.00085 0.00204 0.00119 1.91659 A12 1.91525 -0.00010 -0.00061 0.00042 -0.00019 1.91506 A13 2.02340 0.00030 -0.00031 0.00196 0.00167 2.02507 A14 2.32080 -0.00039 0.00047 -0.00339 -0.00293 2.31788 A15 1.93894 0.00008 -0.00015 0.00135 0.00117 1.94011 A16 2.13556 -0.00024 -0.00016 -0.00021 -0.00038 2.13518 A17 2.07621 0.00025 0.00015 0.00010 0.00025 2.07645 A18 2.07100 0.00000 -0.00002 0.00032 0.00030 2.07130 A19 2.20678 -0.00096 0.00024 -0.00311 -0.00289 2.20389 A20 1.84078 0.00012 0.00025 -0.00223 -0.00199 1.83880 A21 2.23476 0.00086 -0.00054 0.00590 0.00532 2.24008 A22 1.98291 -0.00017 0.00017 -0.00111 -0.00096 1.98195 A23 1.90530 0.00054 0.00133 0.00170 0.00301 1.90830 A24 1.90705 -0.00028 -0.00142 0.00133 -0.00008 1.90697 A25 1.85803 -0.00019 -0.00087 0.00318 0.00237 1.86040 A26 1.91958 0.00016 0.00163 -0.00407 -0.00245 1.91713 A27 1.88830 -0.00005 -0.00086 -0.00098 -0.00185 1.88645 A28 1.77175 0.00040 0.00016 -0.00009 0.00011 1.77186 A29 1.94490 -0.00020 -0.00032 -0.00038 -0.00071 1.94419 A30 1.96676 -0.00022 -0.00028 0.00161 0.00131 1.96807 A31 1.88796 -0.00023 -0.00023 0.00059 0.00035 1.88831 A32 1.94292 -0.00001 0.00064 -0.00132 -0.00070 1.94222 A33 1.94163 0.00026 0.00005 -0.00043 -0.00037 1.94126 A34 1.74340 0.00013 0.00017 0.00516 0.00532 1.74872 A35 1.96375 -0.00050 0.00074 -0.00244 -0.00167 1.96208 A36 1.86976 0.00013 -0.00019 0.00489 0.00470 1.87446 A37 2.04017 0.00031 0.00011 -0.00635 -0.00624 2.03394 A38 1.86150 -0.00022 0.00096 -0.00304 -0.00210 1.85940 A39 1.96580 0.00014 -0.00159 0.00272 0.00111 1.96691 A40 1.99768 0.00082 -0.00015 -0.00481 -0.00496 1.99272 A41 1.83189 -0.00004 0.00147 0.00369 0.00516 1.83704 A42 1.91407 -0.00027 0.00058 -0.00099 -0.00040 1.91367 A43 1.87004 -0.00035 0.00050 0.00076 0.00128 1.87132 A44 1.90581 -0.00007 -0.00114 0.00229 0.00114 1.90695 A45 1.94347 -0.00010 -0.00125 -0.00092 -0.00217 1.94130 A46 2.05290 0.00009 0.00038 0.00406 0.00426 2.05716 A47 2.07232 -0.00005 0.00012 0.00466 0.00459 2.07691 A48 2.06854 0.00013 0.00052 0.00469 0.00501 2.07355 A49 2.06996 -0.00017 0.00011 -0.00135 -0.00124 2.06872 A50 1.95039 0.00070 0.00007 0.00076 0.00085 1.95123 A51 1.81575 -0.00007 -0.00008 0.00011 0.00000 1.81575 A52 1.84199 -0.00045 -0.00012 0.00156 0.00140 1.84339 A53 2.21877 -0.00085 0.00171 -0.00553 -0.00399 2.21478 A54 2.18650 0.00154 -0.00084 0.00991 0.00899 2.19549 A55 1.88871 0.00032 -0.00020 0.00051 0.00030 1.88902 A56 1.87796 0.00067 0.00167 -0.01892 -0.01726 1.86071 A57 1.98632 -0.00080 0.00016 -0.00040 -0.00023 1.98609 A58 1.89066 -0.00110 0.00040 0.00049 0.00089 1.89155 A59 1.90545 -0.00117 0.00064 -0.00636 -0.00572 1.89973 A60 1.91422 0.00009 0.00103 0.00051 0.00161 1.91583 A61 2.10724 -0.00095 -0.00116 0.00046 -0.00070 2.10654 A62 1.96044 0.00372 0.00117 0.02326 0.02443 1.98487 A63 1.83946 -0.00397 -0.00483 0.00349 -0.00134 1.83812 A64 2.00357 0.00080 0.00093 -0.00077 0.00015 2.00372 A65 1.80803 -0.00060 -0.00278 0.00287 0.00008 1.80811 A66 2.06879 0.00143 0.00103 -0.00440 -0.00333 2.06546 A67 1.79220 0.00382 0.00278 0.00039 0.00322 1.79542 A68 1.92324 -0.00142 0.00241 -0.00053 0.00191 1.92515 A69 2.07889 -0.00013 -0.00070 -0.00096 -0.00160 2.07729 A70 1.76420 -0.00108 -0.00326 0.00880 0.00553 1.76974 A71 1.81384 0.00218 0.00424 -0.00851 -0.00422 1.80962 A72 2.05857 -0.00049 0.00059 -0.00549 -0.00489 2.05368 A73 1.88683 0.00154 0.00352 0.00351 0.00706 1.89389 A74 1.83333 -0.00204 -0.00477 0.00239 -0.00240 1.83093 D1 -0.00499 -0.00000 0.00056 -0.00261 -0.00204 -0.00703 D2 -3.14125 0.00006 0.00095 -0.00013 0.00083 -3.14042 D3 0.00426 0.00006 -0.00014 0.00127 0.00114 0.00541 D4 3.14051 -0.00000 -0.00053 -0.00120 -0.00173 3.13879 D5 0.00523 0.00090 -0.00519 0.01409 0.00890 0.01413 D6 3.12678 0.00040 -0.00012 0.00768 0.00760 3.13438 D7 -0.02660 -0.00032 0.00404 -0.00330 0.00075 -0.02585 D8 -2.89281 -0.00148 0.00131 -0.02745 -0.02600 -2.91881 D9 3.13386 0.00016 -0.00073 0.00274 0.00197 3.13583 D10 0.26765 -0.00101 -0.00346 -0.02141 -0.02477 0.24287 D11 -3.13957 0.00030 0.00534 0.01475 0.02011 -3.11946 D12 1.07301 0.00027 0.00541 0.01027 0.01566 1.08867 D13 -0.98891 0.00018 0.00650 0.00969 0.01619 -0.97271 D14 -1.08087 0.00025 0.00616 0.01097 0.01714 -1.06373 D15 3.13170 0.00022 0.00622 0.00649 0.01269 -3.13879 D16 1.06979 0.00013 0.00732 0.00591 0.01322 1.08301 D17 1.04660 0.00026 0.00591 0.01072 0.01665 1.06325 D18 -1.02401 0.00024 0.00598 0.00624 0.01220 -1.01182 D19 -3.08593 0.00015 0.00707 0.00566 0.01273 -3.07320 D20 -2.73584 0.00001 -0.00517 0.01993 0.01476 -2.72108 D21 1.46030 0.00018 -0.00504 0.02221 0.01716 1.47747 D22 -0.62739 0.00045 -0.00445 0.02271 0.01827 -0.60913 D23 3.11045 0.00034 -0.00159 0.01026 0.00867 3.11913 D24 0.00068 -0.00003 -0.00071 0.00227 0.00154 0.00222 D25 -0.04210 -0.00020 0.00142 -0.00031 0.00108 -0.04102 D26 3.13131 -0.00058 0.00229 -0.00831 -0.00605 3.12525 D27 -0.00126 0.00011 0.00123 -0.00385 -0.00259 -0.00385 D28 3.09839 0.00057 0.00022 0.01001 0.01020 3.10859 D29 -3.13426 0.00053 -0.00112 0.00447 0.00341 -3.13084 D30 -0.03461 0.00099 -0.00213 0.01834 0.01620 -0.01841 D31 -3.11250 -0.00065 0.00154 -0.00969 -0.00814 -3.12064 D32 0.01853 -0.00117 0.00444 -0.01989 -0.01546 0.00307 D33 2.93944 0.00005 0.00118 0.01413 0.01533 2.95477 D34 0.24552 -0.00037 -0.00139 -0.01867 -0.02010 0.22542 D35 -0.23388 0.00043 0.00031 0.02210 0.02245 -0.21143 D36 -2.92780 0.00001 -0.00226 -0.01070 -0.01299 -2.94079 D37 0.00206 -0.00001 -0.00007 0.00056 0.00049 0.00255 D38 -3.10891 -0.00037 0.00078 -0.00712 -0.00637 -3.11527 D39 -0.00095 -0.00012 -0.00080 0.00213 0.00130 0.00035 D40 -3.09121 -0.00065 0.00040 -0.01457 -0.01418 -3.10539 D41 0.03529 -0.00043 -0.00096 -0.00911 -0.01007 0.02522 D42 2.90809 0.00023 0.00219 0.01134 0.01366 2.92175 D43 3.13403 -0.00002 -0.00196 0.00475 0.00280 3.13684 D44 -0.27635 0.00064 0.00119 0.02521 0.02654 -0.24981 D45 -1.67305 -0.00032 0.00732 -0.00694 0.00038 -1.67267 D46 2.60380 -0.00018 0.00763 -0.00742 0.00021 2.60400 D47 0.40678 -0.00020 0.00804 -0.00780 0.00024 0.40701 D48 0.42450 0.00013 0.00848 -0.00333 0.00516 0.42966 D49 -1.58183 0.00027 0.00880 -0.00381 0.00498 -1.57685 D50 2.50433 0.00025 0.00920 -0.00419 0.00501 2.50934 D51 2.46634 0.00004 0.00782 -0.00481 0.00302 2.46936 D52 0.46001 0.00018 0.00813 -0.00529 0.00285 0.46285 D53 -1.73701 0.00016 0.00854 -0.00567 0.00288 -1.73414 D54 2.16611 -0.00033 -0.01236 -0.00534 -0.01770 2.14842 D55 0.01912 -0.00033 -0.01281 -0.00691 -0.01972 -0.00060 D56 -2.04344 -0.00039 -0.01382 -0.00334 -0.01716 -2.06060 D57 -0.66304 0.00021 -0.00146 0.01121 0.00975 -0.65329 D58 -2.83950 0.00000 -0.00207 0.01677 0.01470 -2.82480 D59 1.27409 0.00006 -0.00041 0.01144 0.01104 1.28513 D60 1.38506 0.00008 -0.00184 0.01098 0.00915 1.39420 D61 -0.79140 -0.00013 -0.00245 0.01654 0.01410 -0.77730 D62 -2.96100 -0.00007 -0.00078 0.01121 0.01044 -2.95056 D63 -2.75980 0.00024 -0.00152 0.01000 0.00847 -2.75133 D64 1.34693 0.00003 -0.00213 0.01556 0.01342 1.36035 D65 -0.82267 0.00009 -0.00047 0.01023 0.00976 -0.81291 D66 -1.27822 0.00017 0.01511 -0.05057 -0.03545 -1.31366 D67 3.07173 -0.00008 0.01520 -0.05060 -0.03541 3.03632 D68 0.93261 -0.00007 0.01452 -0.04907 -0.03454 0.89807 D69 2.75036 -0.00057 -0.00487 -0.01381 -0.01869 2.73167 D70 0.70522 -0.00056 -0.00636 -0.01456 -0.02093 0.68429 D71 -1.38425 -0.00028 -0.00602 -0.01505 -0.02108 -1.40533 D72 -1.41018 -0.00093 -0.00377 -0.01648 -0.02026 -1.43044 D73 2.82786 -0.00092 -0.00527 -0.01723 -0.02250 2.80536 D74 0.73839 -0.00065 -0.00492 -0.01772 -0.02265 0.71574 D75 0.80676 -0.00069 -0.00502 -0.02022 -0.02524 0.78152 D76 -1.23838 -0.00068 -0.00651 -0.02097 -0.02748 -1.26586 D77 2.95533 -0.00041 -0.00617 -0.02146 -0.02762 2.92771 D78 2.82409 0.00034 0.00032 0.06379 0.06411 2.88820 D79 0.82128 0.00033 -0.00055 0.06321 0.06266 0.88393 D80 -1.34349 0.00024 -0.00056 0.07041 0.06985 -1.27363 D81 -2.37599 0.00002 0.00671 -0.03082 -0.02410 -2.40009 D82 1.09229 -0.00097 0.00326 -0.05755 -0.05428 1.03800 D83 -0.35282 0.00021 0.00878 -0.02848 -0.01970 -0.37253 D84 3.11545 -0.00078 0.00533 -0.05521 -0.04989 3.06557 D85 1.75418 -0.00015 0.00693 -0.02784 -0.02091 1.73327 D86 -1.06073 -0.00114 0.00348 -0.05457 -0.05110 -1.11182 D87 -0.46093 0.00068 0.01202 0.01429 0.02628 -0.43464 D88 -2.59141 -0.00007 0.01114 0.01754 0.02866 -2.56275 D89 1.60883 0.00029 0.01293 0.01481 0.02773 1.63656 D90 -0.91371 -0.00030 -0.00903 0.05363 0.04462 -0.86909 D91 3.06049 0.00059 -0.00698 0.05716 0.05019 3.11068 D92 0.96273 0.00230 -0.00856 0.05629 0.04770 1.01043 D93 2.74104 0.00088 0.01838 0.06856 0.08696 2.82799 D94 -1.27055 -0.00057 0.01600 0.06718 0.08320 -1.18736 D95 0.85312 0.00144 0.02202 0.06416 0.08615 0.93926 D96 -1.13261 -0.00275 0.02876 -0.01532 0.01344 -1.11917 D97 2.86470 -0.00101 0.03136 -0.01510 0.01628 2.88098 D98 0.96709 0.00089 0.03637 -0.01807 0.01828 0.98537 D99 3.10428 -0.00160 -0.01026 0.01418 0.00394 3.10822 D100 0.80584 -0.00012 -0.00691 0.01172 0.00481 0.81064 D101 -1.29653 -0.00023 -0.00813 0.00876 0.00060 -1.29593 D102 3.10374 0.00070 -0.00422 -0.00893 -0.01316 3.09058 D103 -1.26773 -0.00249 -0.00943 -0.00410 -0.01350 -1.28123 D104 0.95217 0.00086 -0.00492 -0.00945 -0.01440 0.93777 D105 -1.32458 0.00033 -0.01081 0.03160 0.02087 -1.30371 D106 0.90032 0.00237 -0.00687 0.02731 0.02037 0.92069 D107 3.11268 0.00143 -0.00707 0.02420 0.01711 3.12979 Item Value Threshold Converged? Maximum Force 0.003967 0.002500 NO RMS Force 0.000886 0.001667 YES Maximum Displacement 0.264691 0.010000 NO RMS Displacement 0.058031 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363594 0.000000 3 C 7.345257 4.617281 0.000000 4 C 2.670172 2.124709 6.283859 0.000000 5 C 2.308039 3.520348 7.589771 1.409853 0.000000 6 C 2.222024 2.207269 5.480322 1.396520 2.380314 7 C 6.584439 4.130132 1.520119 5.711682 7.022177 8 C 6.014382 4.714523 2.568644 5.805060 6.952002 9 C 4.510513 3.756432 3.274464 4.447672 5.501269 10 C 4.391887 2.552377 3.432758 3.623203 4.864331 11 N 3.541559 4.292203 8.595859 2.422744 1.355546 12 N 1.337273 4.437185 8.038361 2.376059 1.347937 13 N 1.339502 3.525229 6.087627 2.444849 2.816288 14 N 4.033465 1.309702 5.841280 1.385303 2.561442 15 N 3.561883 1.390502 4.263059 2.208217 3.523436 16 O 6.358467 5.432945 3.738085 6.403832 7.489992 17 O 3.988025 4.614074 4.592126 4.739233 5.518551 18 O 12.346632 9.246661 5.626997 10.951995 12.161328 19 O 10.562717 7.653846 4.933874 9.119225 10.205804 20 O 9.777759 5.770693 3.839346 7.795333 9.128649 21 O 11.743925 8.080349 5.584886 9.888454 11.106064 22 O 8.265791 4.902296 3.176456 6.538064 7.732196 23 O 5.694549 2.765119 2.413890 4.464515 5.826072 24 O 8.134646 4.704450 1.444805 6.640356 8.008160 25 O 10.098443 6.814784 3.249376 8.622653 9.903293 26 P 11.183954 7.882095 4.790541 9.601800 10.808421 27 P 8.875531 5.282837 2.630257 7.168483 8.475958 28 H 1.087648 5.397649 8.015877 3.757549 3.271535 29 H 5.422579 1.080062 4.159399 3.180248 4.554266 30 H 8.139387 5.691698 1.095790 7.285157 8.557549 31 H 6.805305 4.301954 1.094456 5.777090 7.011155 32 H 7.398801 4.809104 2.147948 6.488480 7.820337 33 H 6.601624 5.537267 2.654935 6.556099 7.645242 34 H 4.584694 3.687430 3.048352 4.356830 5.386247 35 H 4.483352 3.124067 4.230004 3.970495 5.110857 36 H 3.830017 5.265064 9.459855 3.312670 2.034332 37 H 4.345800 4.101546 8.484535 2.627646 2.045798 38 H 7.324869 6.204558 3.862229 7.312440 8.432131 39 H 3.004631 4.267362 5.172499 4.002155 4.640020 40 H 12.130420 9.308854 5.441807 10.930356 12.115719 41 H 9.696117 6.748591 4.484823 8.176524 9.250312 42 H 10.525570 6.524458 4.635009 8.490084 9.781211 6 7 8 9 10 6 C 0.000000 7 C 4.744915 0.000000 8 C 4.588833 1.550303 0.000000 9 C 3.171079 2.393016 1.539423 0.000000 10 C 2.530910 2.335419 2.365011 1.543491 0.000000 11 N 3.648333 8.121368 8.188366 6.770465 6.037590 12 N 2.676650 7.379132 7.021383 5.509715 5.159247 13 N 1.343946 5.261471 4.697594 3.206571 3.084917 14 N 2.294784 5.412670 5.875030 4.739817 3.655475 15 N 1.380255 3.522323 3.689983 2.523965 1.462567 16 O 5.126374 2.449724 1.413756 2.393215 2.911222 17 O 3.352123 3.650113 2.435368 1.389230 2.495650 18 O 10.530374 7.080601 7.990825 8.710588 8.946221 19 O 8.860557 6.430192 7.276178 7.562115 7.774730 20 O 7.625850 4.766282 6.229962 6.666942 6.114459 21 O 9.755495 6.920372 8.152871 8.619555 8.429646 22 O 6.352035 4.401005 5.472035 5.504910 5.330847 23 O 3.652215 1.438148 2.396894 2.353864 1.416866 24 O 6.079054 2.399127 3.807986 4.422374 4.138980 25 O 8.166644 4.668765 5.764966 6.431885 6.482520 26 P 9.301963 6.248038 7.299826 7.828460 7.886652 27 P 6.835693 3.864293 5.155106 5.560606 5.307772 28 H 3.210390 7.220253 6.449065 4.989774 5.108054 29 H 3.231422 3.816202 4.734677 4.093283 2.836902 30 H 6.400792 2.162713 2.832469 3.849985 4.286854 31 H 5.031036 2.166489 2.837451 3.078824 3.399901 32 H 5.547757 1.096786 2.181916 3.278410 3.044801 33 H 5.340107 2.220982 1.099912 2.192879 3.336176 34 H 3.237337 2.695570 2.146484 1.104754 2.138570 35 H 2.868578 2.890938 2.761388 2.174739 1.098613 36 H 4.411967 8.996053 8.964327 7.500146 6.883712 37 H 3.997426 8.117775 8.368745 7.027514 6.181077 38 H 6.061091 2.732287 1.948298 3.239472 3.749272 39 H 2.631501 4.257387 3.259122 1.919870 2.591902 40 H 10.411349 6.898275 7.644323 8.400056 8.798255 41 H 7.981696 5.919950 6.790652 6.920124 7.045707 42 H 8.401702 5.680809 7.104732 7.517266 7.016297 11 12 13 14 15 11 N 0.000000 12 N 2.325520 0.000000 13 N 4.170713 2.409943 0.000000 14 N 3.079263 3.720878 3.589937 0.000000 15 N 4.630620 4.035576 2.452153 2.262549 0.000000 16 O 8.758839 7.449928 5.068798 6.564568 4.345684 17 O 6.862027 5.193257 2.812917 5.376407 3.239721 18 O 12.852411 12.801257 11.257576 10.202024 9.395223 19 O 10.798840 10.872634 9.622199 8.414895 7.891792 20 O 9.690658 10.032302 8.687307 6.732063 6.341564 21 O 11.593496 11.970304 10.727227 8.898107 8.593584 22 O 8.342468 8.514552 7.290872 5.718328 5.294362 23 O 6.858430 6.328680 4.421304 4.062975 2.318076 24 O 8.861031 8.659466 6.914689 5.908199 4.757033 25 O 10.652671 10.567488 8.957405 7.857356 6.957733 26 P 11.427455 11.536034 10.135848 8.775105 8.171527 27 P 9.169308 9.241098 7.765497 6.302515 5.599581 28 H 4.382574 2.058024 2.060894 5.120092 4.481081 29 H 5.207988 5.514104 4.507823 2.129562 2.149663 30 H 9.601895 8.918083 6.872467 6.910628 5.241085 31 H 7.995853 7.445815 5.626898 5.407306 3.944624 32 H 8.896828 8.198745 6.067651 6.112864 4.300049 33 H 8.886916 7.644463 5.340312 6.662696 4.526726 34 H 6.593068 5.464999 3.389576 4.593220 2.632869 35 H 6.291265 5.305789 3.226007 4.108481 2.099070 36 H 1.010312 2.500899 4.706448 4.072679 5.505687 37 H 1.010073 3.230608 4.768434 2.801403 4.731277 38 H 9.687432 8.416036 6.034789 7.388690 5.204406 39 H 5.993205 4.228995 1.870255 4.824190 2.892937 40 H 12.878574 12.661616 11.035666 10.289784 9.318379 41 H 9.816143 9.951953 8.789225 7.459205 7.044162 42 H 10.265549 10.720889 9.478911 7.392990 7.161448 16 17 18 19 20 16 O 0.000000 17 O 2.701374 0.000000 18 O 9.076881 9.934400 0.000000 19 O 8.575003 8.768915 2.533107 0.000000 20 O 7.168181 8.055905 4.569248 4.173099 0.000000 21 O 9.261464 9.966532 2.589095 2.640889 2.907853 22 O 6.748197 6.816811 4.544120 2.816670 2.650797 23 O 3.128637 3.613441 7.815808 6.839103 4.783151 24 O 4.796047 5.793150 5.114657 4.570832 2.449707 25 O 6.862810 7.740072 2.558600 2.547575 2.549141 26 P 8.463133 9.119146 1.591921 1.594246 3.278207 27 P 6.275502 6.934171 4.085818 3.252538 1.584876 28 H 6.681350 4.188814 13.045321 11.292053 10.685382 29 H 5.490330 5.159748 8.530380 7.080668 4.790864 30 H 3.888531 5.028450 5.196297 4.886162 4.290523 31 H 4.192771 4.372728 5.699444 4.546020 4.152732 32 H 2.512411 4.386860 7.243104 6.938858 4.811084 33 H 2.081942 2.871066 7.570718 6.942417 6.485586 34 H 3.322189 2.082013 8.119305 6.755285 6.346509 35 H 2.744516 2.663282 9.809056 8.779253 6.824282 36 H 9.520907 7.464072 13.661104 11.539832 10.632381 37 H 9.016416 7.305567 12.463623 10.394091 9.183123 38 H 0.969341 3.592728 8.858395 8.628540 7.211385 39 H 3.542950 0.986214 10.494356 9.142346 8.394381 40 H 8.732344 9.552774 0.973152 2.678951 5.082804 41 H 8.122865 8.139242 3.382324 0.996861 3.811735 42 H 8.091225 8.905054 4.166403 3.842290 0.988320 21 22 23 24 25 21 O 0.000000 22 O 3.503398 0.000000 23 O 7.207674 4.372434 0.000000 24 O 4.572627 2.628687 2.822779 0.000000 25 O 2.582231 2.556332 5.292339 2.567142 0.000000 26 P 1.480453 3.089790 6.745872 4.095299 1.663468 27 P 3.134139 1.490801 4.085227 1.580807 1.656552 28 H 12.596641 9.112924 6.469316 8.920328 10.848033 29 H 7.229361 4.270832 2.481254 3.953802 6.073562 30 H 5.637020 3.746267 3.368176 2.064158 3.097075 31 H 5.620246 2.725264 2.666286 2.087393 3.440521 32 H 7.094587 5.014853 2.061686 2.603790 4.870554 33 H 8.061894 5.530120 3.298386 4.051051 5.571402 34 H 8.041064 4.801983 2.664008 4.216650 5.938607 35 H 9.287582 6.322277 2.083674 4.872871 7.321529 36 H 12.443544 9.176163 7.773554 9.783363 11.515607 37 H 11.044543 7.925788 6.812317 8.594191 10.299149 38 H 9.214538 7.006491 3.691197 4.859835 6.761121 39 H 10.350226 7.055753 3.904083 6.269421 8.260694 40 H 3.432247 4.729161 7.751782 5.178887 2.742302 41 H 2.913692 1.980052 6.161850 4.124276 2.628195 42 H 2.104032 2.900514 5.716452 3.315156 2.659588 26 27 28 29 30 26 P 0.000000 27 P 2.780051 0.000000 28 H 11.954278 9.711216 0.000000 29 H 7.141971 4.481182 6.439927 0.000000 30 H 4.659874 3.061130 8.722386 5.253414 0.000000 31 H 4.755741 2.736942 7.479457 3.991559 1.791121 32 H 6.513565 4.182473 8.021518 4.369780 2.502297 33 H 7.046718 5.251028 6.947133 5.547363 2.543359 34 H 7.198311 5.095573 5.113511 4.015804 3.651367 35 H 8.789344 6.162143 5.115961 3.434318 4.996723 36 H 12.248849 10.065757 4.480242 6.197858 10.440213 37 H 10.988313 8.775185 5.263903 4.877584 9.523835 38 H 8.388750 6.365210 7.630795 6.140246 3.776848 39 H 9.573565 7.317551 3.230798 4.987699 5.739613 40 H 2.175155 4.334425 12.764799 8.671626 4.876591 41 H 2.130131 2.787681 10.459501 6.206065 4.644242 42 H 2.848333 2.121460 11.442567 5.558762 4.992436 31 32 33 34 35 31 H 0.000000 32 H 3.064551 0.000000 33 H 2.815798 2.819090 0.000000 34 H 2.498787 3.746723 2.413428 0.000000 35 H 4.372776 3.282311 3.823935 3.048687 0.000000 36 H 8.813178 9.799067 9.617816 7.299161 7.119520 37 H 7.892607 8.870760 9.077231 6.788587 6.510382 38 H 4.487240 2.489409 2.279647 4.050538 3.598911 39 H 4.838709 5.037670 3.769310 2.401456 2.731312 40 H 5.476252 7.106554 7.108510 7.796604 9.665683 41 H 3.974135 6.517362 6.560966 6.083753 8.073677 42 H 4.843665 5.755544 7.283204 7.111808 7.765421 36 37 38 39 40 36 H 0.000000 37 H 1.739080 0.000000 38 H 10.465263 9.910691 0.000000 39 H 6.549776 6.506773 4.477252 0.000000 40 H 13.661906 12.559585 8.490421 10.155755 0.000000 41 H 10.559691 9.400554 8.276256 8.436641 3.531976 42 H 11.184842 9.701916 8.117662 9.229615 4.825786 41 42 41 H 0.000000 42 H 3.598255 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.766139 -0.175961 1.226630 2 6 0 -2.271871 -1.192112 -1.181374 3 6 0 1.263636 1.544623 -0.028221 4 6 0 -4.133365 -1.664670 -0.272575 5 6 0 -5.322531 -2.217322 0.245252 6 6 0 -3.885683 -0.329375 0.052859 7 6 0 0.066939 2.180204 -0.717216 8 6 0 -0.795746 3.058862 0.224684 9 6 0 -1.897730 2.069319 0.644514 10 6 0 -2.097882 1.304737 -0.681275 11 7 0 -5.701142 -3.493272 -0.011861 12 7 0 -6.127512 -1.443423 1.000251 13 7 0 -4.669909 0.465367 0.800901 14 7 0 -3.112111 -2.187953 -1.048642 15 7 0 -2.665771 -0.033522 -0.521065 16 8 0 -1.403733 4.124644 -0.477574 17 8 0 -3.014537 2.710104 1.166143 18 8 0 6.576720 0.121660 1.158964 19 8 0 4.701826 -1.377643 1.967355 20 8 0 3.437053 -0.942457 -1.985583 21 8 0 5.753507 -1.752936 -0.425847 22 8 0 2.365375 -1.404505 0.394489 23 8 0 -0.797195 1.146624 -1.220461 24 8 0 1.994534 0.783217 -1.014887 25 8 0 4.257551 0.287368 0.091057 26 15 0 5.385249 -0.801744 0.647168 27 15 0 2.919964 -0.422550 -0.580540 28 1 0 -6.447582 0.407136 1.841944 29 1 0 -1.338494 -1.221931 -1.724008 30 1 0 1.934149 2.316747 0.365471 31 1 0 0.941213 0.886097 0.784318 32 1 0 0.414870 2.777638 -1.568659 33 1 0 -0.234852 3.425356 1.096972 34 1 0 -1.446137 1.353917 1.354969 35 1 0 -2.738396 1.892135 -1.353329 36 1 0 -6.471491 -3.873522 0.519839 37 1 0 -5.032380 -4.129182 -0.422498 38 1 0 -0.726449 4.794105 -0.658490 39 1 0 -3.740305 2.042577 1.183127 40 1 0 6.312348 0.759629 1.844623 41 1 0 3.793948 -1.714115 1.730126 42 1 0 4.209896 -1.540989 -1.839811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2998360 0.0725712 0.0637950 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3044.6750428547 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95608848 A.U. after 12 cycles Convg = 0.5159D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008502761 RMS 0.001164745 Step number 28 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.80D-01 RLast= 2.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00261 0.00301 0.00417 0.00570 0.00728 Eigenvalues --- 0.01306 0.01644 0.01960 0.02108 0.02194 Eigenvalues --- 0.02233 0.02343 0.02373 0.02422 0.02609 Eigenvalues --- 0.02897 0.02953 0.03070 0.03281 0.03536 Eigenvalues --- 0.04172 0.04222 0.04427 0.05107 0.05275 Eigenvalues --- 0.05340 0.05362 0.05449 0.05516 0.05544 Eigenvalues --- 0.05593 0.05687 0.05992 0.06107 0.06500 Eigenvalues --- 0.07314 0.07666 0.09278 0.10398 0.11565 Eigenvalues --- 0.11685 0.13682 0.13701 0.13812 0.14252 Eigenvalues --- 0.14794 0.15144 0.15439 0.15834 0.15995 Eigenvalues --- 0.16000 0.16002 0.16009 0.16067 0.16485 Eigenvalues --- 0.16921 0.17019 0.17160 0.18736 0.19163 Eigenvalues --- 0.19713 0.19877 0.20748 0.21962 0.22126 Eigenvalues --- 0.22657 0.23586 0.23837 0.24325 0.24985 Eigenvalues --- 0.25007 0.25023 0.25838 0.26256 0.27399 Eigenvalues --- 0.28233 0.29536 0.30517 0.33976 0.34040 Eigenvalues --- 0.34197 0.34229 0.34316 0.34554 0.37774 Eigenvalues --- 0.38755 0.39298 0.39537 0.40177 0.41611 Eigenvalues --- 0.43195 0.44013 0.44516 0.44670 0.47780 Eigenvalues --- 0.49504 0.50291 0.50995 0.51171 0.51812 Eigenvalues --- 0.52574 0.53152 0.54589 0.55438 0.57661 Eigenvalues --- 0.61139 0.62108 0.62725 0.65292 0.75211 Eigenvalues --- 0.76608 0.78572 0.81768 0.93601 0.94248 Eigenvalues --- 0.99146 0.99466 0.99614 1.00525 1.22729 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.083 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.87847 0.28578 0.08201 -0.16004 -0.08622 Cosine: 0.902 > 0.670 Length: 0.844 GDIIS step was calculated using 5 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.08231858 RMS(Int)= 0.00117973 Iteration 2 RMS(Cart)= 0.00214539 RMS(Int)= 0.00003309 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00003306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52708 -0.00004 -0.00023 -0.00012 -0.00034 2.52674 R2 2.53129 0.00016 -0.00007 -0.00009 -0.00016 2.53113 R3 2.05536 -0.00014 -0.00003 0.00012 0.00009 2.05545 R4 2.47498 0.00097 -0.00046 -0.00017 -0.00062 2.47435 R5 2.62767 -0.00089 0.00068 -0.00031 0.00037 2.62804 R6 2.04102 -0.00016 -0.00003 0.00002 -0.00001 2.04101 R7 2.87261 0.00037 -0.00091 0.00112 0.00021 2.87282 R8 2.73029 0.00141 -0.00073 0.00201 0.00128 2.73157 R9 2.07074 -0.00001 -0.00006 -0.00016 -0.00021 2.07053 R10 2.06822 -0.00022 0.00004 -0.00008 -0.00004 2.06818 R11 2.66424 0.00035 -0.00033 0.00009 -0.00024 2.66400 R12 2.63904 0.00006 0.00005 0.00052 0.00057 2.63961 R13 2.61784 -0.00195 0.00079 -0.00125 -0.00046 2.61739 R14 2.56161 -0.00127 0.00044 -0.00084 -0.00040 2.56121 R15 2.54723 0.00031 -0.00003 0.00008 0.00005 2.54728 R16 2.53969 0.00006 -0.00030 0.00090 0.00059 2.54028 R17 2.60830 -0.00078 0.00041 0.00046 0.00087 2.60917 R18 2.92965 -0.00043 0.00174 -0.00134 0.00037 2.93002 R19 2.71771 0.00051 -0.00055 0.00082 0.00024 2.71795 R20 2.07263 -0.00001 -0.00003 -0.00036 -0.00039 2.07223 R21 2.90909 -0.00045 0.00052 -0.00085 -0.00031 2.90877 R22 2.67161 0.00089 -0.00082 -0.00011 -0.00094 2.67067 R23 2.07853 -0.00034 0.00006 -0.00044 -0.00038 2.07815 R24 2.91677 0.00143 -0.00078 0.00146 0.00071 2.91748 R25 2.62527 0.00107 -0.00005 -0.00021 -0.00026 2.62501 R26 2.08768 0.00081 -0.00010 -0.00083 -0.00093 2.08675 R27 2.76385 0.00097 0.00022 0.00092 0.00114 2.76499 R28 2.67749 -0.00023 0.00009 0.00117 0.00126 2.67875 R29 2.07608 -0.00035 0.00021 -0.00032 -0.00011 2.07596 R30 1.90921 -0.00062 0.00018 -0.00013 0.00005 1.90926 R31 1.90876 -0.00063 0.00018 -0.00011 0.00007 1.90883 R32 1.83179 0.00004 -0.00002 -0.00046 -0.00048 1.83131 R33 1.86368 0.00128 0.00043 -0.00025 0.00017 1.86385 R34 3.00830 -0.00098 0.00051 -0.00091 -0.00040 3.00789 R35 1.83899 -0.00084 0.00032 0.00000 0.00032 1.83931 R36 3.01269 0.00182 -0.00119 -0.00246 -0.00366 3.00903 R37 1.88379 -0.00601 0.00425 0.00248 0.00672 1.89052 R38 2.99498 0.00277 -0.00175 -0.00128 -0.00303 2.99195 R39 1.86765 -0.00253 0.00242 0.00552 0.00794 1.87559 R40 2.79765 -0.00055 0.00107 0.00250 0.00357 2.80122 R41 2.81720 -0.00163 0.00131 0.00084 0.00215 2.81936 R42 2.98729 0.00128 -0.00137 -0.00074 -0.00210 2.98519 R43 3.14350 -0.00587 0.00175 -0.00472 -0.00297 3.14053 R44 3.13043 -0.00286 0.00166 -0.00010 0.00156 3.13199 A1 2.24099 -0.00039 0.00020 0.00044 0.00064 2.24163 A2 2.02037 0.00018 0.00019 -0.00027 -0.00008 2.02029 A3 2.02180 0.00020 -0.00038 -0.00017 -0.00054 2.02126 A4 1.98633 0.00041 0.00030 0.00061 0.00078 1.98711 A5 2.19487 -0.00014 -0.00010 -0.00009 -0.00025 2.19462 A6 2.10179 -0.00027 -0.00013 -0.00049 -0.00069 2.10110 A7 1.88501 -0.00027 0.00072 0.00110 0.00182 1.88683 A8 1.92830 -0.00002 0.00111 -0.00048 0.00063 1.92894 A9 1.93495 0.00040 -0.00201 0.00125 -0.00076 1.93419 A10 1.88298 0.00025 -0.00098 -0.00144 -0.00242 1.88056 A11 1.91659 -0.00023 0.00059 -0.00052 0.00007 1.91666 A12 1.91506 -0.00014 0.00060 0.00002 0.00062 1.91568 A13 2.02507 0.00008 0.00035 0.00140 0.00173 2.02681 A14 2.31788 -0.00005 -0.00040 -0.00192 -0.00232 2.31556 A15 1.94011 -0.00003 0.00007 0.00060 0.00061 1.94073 A16 2.13518 -0.00026 0.00024 -0.00050 -0.00026 2.13492 A17 2.07645 0.00019 -0.00015 0.00014 -0.00001 2.07644 A18 2.07130 0.00007 -0.00009 0.00033 0.00024 2.07154 A19 2.20389 -0.00057 -0.00030 -0.00243 -0.00272 2.20116 A20 1.83880 0.00062 0.00001 -0.00055 -0.00057 1.83823 A21 2.24008 -0.00004 0.00026 0.00298 0.00327 2.24335 A22 1.98195 0.00010 -0.00078 0.00014 -0.00060 1.98135 A23 1.90830 0.00054 -0.00174 0.00136 -0.00035 1.90796 A24 1.90697 -0.00042 0.00221 -0.00031 0.00188 1.90885 A25 1.86040 -0.00051 0.00025 -0.00069 -0.00052 1.85987 A26 1.91713 0.00027 -0.00128 -0.00012 -0.00138 1.91575 A27 1.88645 0.00001 0.00137 -0.00041 0.00099 1.88744 A28 1.77186 0.00082 -0.00009 0.00046 0.00030 1.77216 A29 1.94419 -0.00020 0.00069 -0.00218 -0.00148 1.94271 A30 1.96807 -0.00055 -0.00057 0.00150 0.00095 1.96902 A31 1.88831 -0.00028 -0.00002 0.00049 0.00049 1.88880 A32 1.94222 -0.00020 -0.00092 0.00061 -0.00028 1.94194 A33 1.94126 0.00042 0.00082 -0.00078 0.00003 1.94129 A34 1.74872 -0.00034 -0.00094 0.00213 0.00116 1.74988 A35 1.96208 -0.00039 -0.00087 0.00165 0.00079 1.96287 A36 1.87446 -0.00016 -0.00066 0.00148 0.00082 1.87529 A37 2.03394 0.00085 0.00022 -0.00123 -0.00100 2.03294 A38 1.85940 0.00005 -0.00009 -0.00234 -0.00242 1.85698 A39 1.96691 -0.00007 0.00198 -0.00127 0.00070 1.96761 A40 1.99272 0.00149 0.00115 -0.00304 -0.00188 1.99084 A41 1.83704 -0.00015 -0.00235 0.00274 0.00037 1.83741 A42 1.91367 -0.00026 -0.00104 0.00217 0.00113 1.91481 A43 1.87132 -0.00074 -0.00098 0.00116 0.00019 1.87151 A44 1.90695 -0.00031 0.00164 0.00023 0.00187 1.90882 A45 1.94130 -0.00004 0.00153 -0.00340 -0.00187 1.93943 A46 2.05716 0.00007 -0.00045 0.00168 0.00121 2.05837 A47 2.07691 -0.00013 -0.00013 0.00158 0.00142 2.07834 A48 2.07355 0.00015 -0.00065 0.00245 0.00177 2.07532 A49 2.06872 -0.00009 -0.00012 -0.00078 -0.00089 2.06783 A50 1.95123 0.00078 0.00002 0.00124 0.00125 1.95248 A51 1.81575 -0.00028 -0.00004 -0.00035 -0.00045 1.81530 A52 1.84339 -0.00071 -0.00023 -0.00036 -0.00060 1.84279 A53 2.21478 -0.00038 -0.00276 -0.00395 -0.00665 2.20813 A54 2.19549 0.00127 0.00149 0.00569 0.00722 2.20271 A55 1.88902 0.00037 0.00045 0.00065 0.00110 1.89011 A56 1.86071 0.00406 -0.00111 -0.00438 -0.00549 1.85522 A57 1.98609 -0.00053 0.00047 -0.00164 -0.00117 1.98492 A58 1.89155 -0.00099 -0.00055 -0.00709 -0.00764 1.88390 A59 1.89973 0.00002 -0.00143 -0.00712 -0.00855 1.89118 A60 1.91583 0.00047 -0.00083 0.00219 0.00122 1.91705 A61 2.10654 -0.00098 0.00125 0.00040 0.00164 2.10818 A62 1.98487 -0.00850 0.00132 -0.00574 -0.00443 1.98044 A63 1.83812 -0.00394 0.01055 -0.00912 0.00144 1.83957 A64 2.00372 0.00144 -0.00313 0.00143 -0.00167 2.00205 A65 1.80811 0.00158 0.00094 0.00988 0.01082 1.81892 A66 2.06546 0.00203 -0.00328 0.00525 0.00193 2.06739 A67 1.79542 0.00029 -0.00406 0.00111 -0.00304 1.79238 A68 1.92515 -0.00150 -0.00043 -0.00769 -0.00820 1.91696 A69 2.07729 0.00018 0.00039 0.00142 0.00170 2.07899 A70 1.76974 -0.00261 0.00719 -0.00146 0.00578 1.77552 A71 1.80962 0.00257 -0.00767 0.00216 -0.00562 1.80400 A72 2.05368 0.00173 -0.00237 -0.00185 -0.00423 2.04944 A73 1.89389 -0.00081 -0.00273 -0.00098 -0.00378 1.89010 A74 1.83093 -0.00105 0.00550 0.00124 0.00684 1.83777 D1 -0.00703 0.00010 -0.00020 0.00077 0.00056 -0.00647 D2 -3.14042 -0.00000 -0.00225 0.00017 -0.00208 3.14068 D3 0.00541 -0.00001 -0.00025 -0.00089 -0.00115 0.00426 D4 3.13879 0.00009 0.00180 -0.00029 0.00150 3.14029 D5 0.01413 0.00036 0.00662 -0.00354 0.00307 0.01720 D6 3.13438 0.00005 -0.00212 -0.00199 -0.00412 3.13026 D7 -0.02585 -0.00018 -0.00694 0.00075 -0.00618 -0.03203 D8 -2.91881 -0.00110 -0.00139 -0.00594 -0.00736 -2.92617 D9 3.13583 0.00012 0.00128 -0.00071 0.00057 3.13640 D10 0.24287 -0.00080 0.00682 -0.00741 -0.00060 0.24227 D11 -3.11946 -0.00005 -0.00721 0.01338 0.00615 -3.11331 D12 1.08867 0.00015 -0.00581 0.01322 0.00744 1.09610 D13 -0.97271 0.00006 -0.00775 0.01310 0.00534 -0.96737 D14 -1.06373 0.00008 -0.00734 0.01202 0.00466 -1.05907 D15 -3.13879 0.00028 -0.00594 0.01186 0.00595 -3.13284 D16 1.08301 0.00019 -0.00788 0.01174 0.00386 1.08687 D17 1.06325 0.00016 -0.00719 0.01258 0.00537 1.06861 D18 -1.01182 0.00036 -0.00579 0.01241 0.00665 -1.00516 D19 -3.07320 0.00027 -0.00773 0.01230 0.00456 -3.06863 D20 -2.72108 0.00015 0.00744 0.02952 0.03696 -2.68412 D21 1.47747 0.00019 0.00627 0.03028 0.03654 1.51401 D22 -0.60913 0.00034 0.00578 0.03141 0.03719 -0.57193 D23 3.11913 0.00006 0.00135 -0.00102 0.00033 3.11946 D24 0.00222 -0.00005 0.00137 -0.00003 0.00135 0.00357 D25 -0.04102 -0.00007 -0.00210 0.00506 0.00297 -0.03806 D26 3.12525 -0.00018 -0.00208 0.00605 0.00398 3.12924 D27 -0.00385 0.00015 -0.00201 -0.00016 -0.00218 -0.00603 D28 3.10859 0.00020 -0.00291 0.00004 -0.00288 3.10570 D29 -3.13084 0.00025 0.00068 -0.00491 -0.00422 -3.13506 D30 -0.01841 0.00030 -0.00022 -0.00471 -0.00492 -0.02333 D31 -3.12064 -0.00028 -0.00049 -0.00078 -0.00129 -3.12193 D32 0.00307 -0.00041 -0.00382 0.00508 0.00126 0.00433 D33 2.95477 0.00010 -0.00070 0.00873 0.00804 2.96281 D34 0.22542 -0.00018 0.00269 -0.00665 -0.00396 0.22146 D35 -0.21143 0.00021 -0.00072 0.00774 0.00702 -0.20441 D36 -2.94079 -0.00007 0.00267 -0.00764 -0.00497 -2.94576 D37 0.00255 -0.00006 -0.00041 -0.00023 -0.00063 0.00192 D38 -3.11527 -0.00016 -0.00039 0.00074 0.00035 -3.11492 D39 0.00035 -0.00012 0.00142 0.00056 0.00199 0.00234 D40 -3.10539 -0.00018 0.00254 0.00041 0.00296 -3.10243 D41 0.02522 -0.00008 0.00396 0.00237 0.00632 0.03154 D42 2.92175 0.00052 -0.00227 0.00720 0.00492 2.92668 D43 3.13684 -0.00005 0.00301 0.00245 0.00545 -3.14089 D44 -0.24981 0.00055 -0.00322 0.00729 0.00406 -0.24576 D45 -1.67267 -0.00010 -0.00647 0.01100 0.00453 -1.66814 D46 2.60400 -0.00012 -0.00668 0.01109 0.00442 2.60842 D47 0.40701 -0.00010 -0.00788 0.01270 0.00482 0.41183 D48 0.42966 0.00030 -0.00893 0.01231 0.00338 0.43304 D49 -1.57685 0.00027 -0.00914 0.01240 0.00327 -1.57358 D50 2.50934 0.00029 -0.01034 0.01401 0.00367 2.51301 D51 2.46936 0.00017 -0.00783 0.01139 0.00354 2.47291 D52 0.46285 0.00014 -0.00804 0.01148 0.00343 0.46629 D53 -1.73414 0.00017 -0.00924 0.01309 0.00383 -1.73030 D54 2.14842 -0.00017 0.01357 -0.02148 -0.00791 2.14051 D55 -0.00060 -0.00030 0.01537 -0.02203 -0.00666 -0.00726 D56 -2.06060 -0.00035 0.01604 -0.02132 -0.00528 -2.06588 D57 -0.65329 0.00011 -0.00015 0.00068 0.00053 -0.65276 D58 -2.82480 -0.00050 0.00062 -0.00001 0.00061 -2.82419 D59 1.28513 -0.00003 -0.00084 -0.00055 -0.00139 1.28374 D60 1.39420 0.00016 0.00057 -0.00137 -0.00080 1.39340 D61 -0.77730 -0.00045 0.00134 -0.00206 -0.00072 -0.77803 D62 -2.95056 0.00002 -0.00012 -0.00260 -0.00272 -2.95329 D63 -2.75133 0.00037 0.00100 -0.00162 -0.00061 -2.75194 D64 1.36035 -0.00023 0.00177 -0.00231 -0.00053 1.35982 D65 -0.81291 0.00023 0.00031 -0.00285 -0.00254 -0.81544 D66 -1.31366 0.00051 -0.02160 -0.03282 -0.05445 -1.36811 D67 3.03632 -0.00021 -0.02182 -0.03254 -0.05433 2.98199 D68 0.89807 -0.00004 -0.02119 -0.03313 -0.05432 0.84375 D69 2.73167 -0.00084 0.00722 -0.01269 -0.00548 2.72619 D70 0.68429 -0.00065 0.00932 -0.01424 -0.00494 0.67935 D71 -1.40533 -0.00038 0.00939 -0.01290 -0.00352 -1.40885 D72 -1.43044 -0.00113 0.00559 -0.00981 -0.00423 -1.43467 D73 2.80536 -0.00093 0.00769 -0.01136 -0.00368 2.80168 D74 0.71574 -0.00067 0.00776 -0.01002 -0.00226 0.71348 D75 0.78152 -0.00055 0.00833 -0.01441 -0.00608 0.77545 D76 -1.26586 -0.00036 0.01043 -0.01596 -0.00553 -1.27139 D77 2.92771 -0.00009 0.01050 -0.01462 -0.00411 2.92360 D78 2.88820 0.00060 0.00268 0.05333 0.05600 2.94420 D79 0.88393 0.00076 0.00444 0.05015 0.05459 0.93852 D80 -1.27363 0.00005 0.00262 0.05556 0.05819 -1.21545 D81 -2.40009 0.00019 -0.01530 -0.03678 -0.05208 -2.45217 D82 1.03800 -0.00057 -0.00830 -0.04356 -0.05184 0.98616 D83 -0.37253 0.00037 -0.01818 -0.03437 -0.05257 -0.42510 D84 3.06557 -0.00039 -0.01119 -0.04115 -0.05234 3.01323 D85 1.73327 -0.00029 -0.01601 -0.03764 -0.05365 1.67962 D86 -1.11182 -0.00106 -0.00901 -0.04441 -0.05341 -1.16524 D87 -0.43464 0.00058 -0.01559 0.02299 0.00742 -0.42722 D88 -2.56275 -0.00070 -0.01516 0.02448 0.00933 -2.55343 D89 1.63656 0.00016 -0.01741 0.02543 0.00801 1.64457 D90 -0.86909 0.00096 0.00972 0.04654 0.05621 -0.81288 D91 3.11068 0.00051 0.00741 0.04624 0.05366 -3.11885 D92 1.01043 0.00050 0.00910 0.04824 0.05737 1.06780 D93 2.82799 -0.00076 -0.02489 -0.00185 -0.02674 2.80126 D94 -1.18736 -0.00079 -0.02198 -0.00412 -0.02616 -1.21351 D95 0.93926 -0.00127 -0.02795 -0.00999 -0.03788 0.90138 D96 -1.11917 -0.00169 -0.03272 -0.07414 -0.10686 -1.22603 D97 2.88098 -0.00181 -0.03614 -0.07135 -0.10761 2.77337 D98 0.98537 -0.00060 -0.04242 -0.07284 -0.11514 0.87023 D99 3.10822 -0.00142 0.01367 0.00024 0.01381 3.12203 D100 0.81064 -0.00063 0.00857 0.00097 0.00955 0.82020 D101 -1.29593 0.00014 0.00930 0.00243 0.01182 -1.28411 D102 3.09058 0.00138 -0.00095 -0.01742 -0.01836 3.07222 D103 -1.28123 -0.00226 0.00942 -0.02366 -0.01428 -1.29551 D104 0.93777 -0.00048 0.00247 -0.02097 -0.01846 0.91931 D105 -1.30371 -0.00157 0.00899 0.01659 0.02544 -1.27827 D106 0.92069 -0.00025 0.00284 0.01905 0.02198 0.94267 D107 3.12979 0.00071 0.00180 0.01702 0.01888 -3.13452 Item Value Threshold Converged? Maximum Force 0.008503 0.002500 NO RMS Force 0.001165 0.001667 YES Maximum Displacement 0.405287 0.010000 NO RMS Displacement 0.082317 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363733 0.000000 3 C 7.292246 4.634618 0.000000 4 C 2.668978 2.123887 6.260732 0.000000 5 C 2.307292 3.519080 7.553612 1.409726 0.000000 6 C 2.223151 2.207291 5.450025 1.396819 2.381748 7 C 6.571168 4.139348 1.520230 5.706822 7.013614 8 C 5.997826 4.723258 2.568399 5.799259 6.942481 9 C 4.483646 3.767749 3.271526 4.438811 5.487300 10 C 4.403694 2.548838 3.430330 3.626316 4.870187 11 N 3.540914 4.289280 8.563145 2.422278 1.355336 12 N 1.337091 4.437111 7.989640 2.375963 1.347962 13 N 1.339415 3.526287 6.042530 2.443708 2.815733 14 N 4.032484 1.309372 5.843547 1.385061 2.559806 15 N 3.564075 1.390697 4.254481 2.208342 3.524212 16 O 6.380504 5.429373 3.737763 6.409893 7.501488 17 O 3.973267 4.618970 4.589819 4.734088 5.511721 18 O 12.191051 9.220589 5.654133 10.841323 12.009282 19 O 10.347021 7.583638 4.953778 8.950919 9.991650 20 O 9.742457 5.797393 3.843408 7.786045 9.105315 21 O 11.580263 8.016297 5.568437 9.758339 10.945164 22 O 8.099220 4.833029 3.176970 6.401609 7.571587 23 O 5.697197 2.769923 2.413787 4.466724 5.828053 24 O 8.099495 4.728772 1.445484 6.629818 7.986001 25 O 9.970646 6.796763 3.251969 8.536290 9.788208 26 P 11.016860 7.836625 4.798172 9.476698 10.646653 27 P 8.779677 5.269099 2.631081 7.102989 8.391262 28 H 1.087697 5.397919 7.954912 3.756418 3.271021 29 H 5.422906 1.080057 4.205816 3.179414 4.552736 30 H 8.077975 5.708224 1.095677 7.258821 8.516059 31 H 6.723023 4.319993 1.094433 5.737417 6.952954 32 H 7.407326 4.813353 2.149266 6.493465 7.826210 33 H 6.560436 5.552763 2.656377 6.542651 7.622161 34 H 4.513019 3.710027 3.044172 4.331531 5.346392 35 H 4.536559 3.102266 4.230772 3.985463 5.138004 36 H 3.830476 5.263587 9.420481 3.313245 2.034881 37 H 4.345966 4.098502 8.460317 2.628061 2.046471 38 H 7.339659 6.223896 3.881670 7.329313 8.449333 39 H 2.990035 4.277536 5.160577 4.000502 4.634604 40 H 11.985635 9.308424 5.512361 10.834589 11.972392 41 H 9.458275 6.653350 4.468790 7.987171 9.020379 42 H 10.509538 6.593132 4.622378 8.518351 9.794365 6 7 8 9 10 6 C 0.000000 7 C 4.737013 0.000000 8 C 4.579135 1.550501 0.000000 9 C 3.154875 2.393332 1.539257 0.000000 10 C 2.536513 2.337072 2.366314 1.543865 0.000000 11 N 3.649155 8.113420 8.179964 6.759088 6.041164 12 N 2.678808 7.367432 7.007649 5.488741 5.169149 13 N 1.344260 5.250447 4.682767 3.179374 3.097222 14 N 2.295314 5.416670 5.878696 4.744214 3.654743 15 N 1.380716 3.521443 3.689547 2.523246 1.463170 16 O 5.135033 2.448257 1.413259 2.393103 2.912108 17 O 3.342921 3.650519 2.435755 1.389095 2.495091 18 O 10.433944 7.119677 8.032582 8.712728 8.942369 19 O 8.709475 6.440280 7.292897 7.536953 7.727921 20 O 7.612301 4.771413 6.234962 6.672893 6.121625 21 O 9.634784 6.898183 8.135869 8.578637 8.374360 22 O 6.220436 4.375509 5.453583 5.463592 5.263306 23 O 3.653611 1.438276 2.396688 2.355015 1.417535 24 O 6.062945 2.401344 3.809580 4.425104 4.143779 25 O 8.082914 4.680866 5.772235 6.412834 6.464920 26 P 9.187550 6.256157 7.310272 7.806301 7.854141 27 P 6.769089 3.857742 5.150639 5.544288 5.283246 28 H 3.211145 7.204477 6.429018 4.958444 5.120927 29 H 3.231350 3.834638 4.751355 4.114006 2.829587 30 H 6.366971 2.163184 2.830467 3.844010 4.284073 31 H 4.981603 2.166023 2.838779 3.074550 3.391927 32 H 5.552628 1.096579 2.180926 3.278893 3.048840 33 H 5.319294 2.221672 1.099710 2.192377 3.337126 34 H 3.196102 2.695498 2.146602 1.104261 2.136687 35 H 2.896545 2.895137 2.765558 2.175856 1.098553 36 H 4.414196 8.986195 8.955358 7.488739 6.889437 37 H 3.998619 8.111102 8.363867 7.022630 6.182192 38 H 6.075658 2.756935 1.948410 3.236525 3.766975 39 H 2.628440 4.262679 3.262065 1.916056 2.608046 40 H 10.334504 6.987078 7.734076 8.437642 8.832391 41 H 7.803042 5.887689 6.763473 6.857263 6.960515 42 H 8.414262 5.676847 7.098285 7.525538 7.036620 11 12 13 14 15 11 N 0.000000 12 N 2.325528 0.000000 13 N 4.169967 2.410072 0.000000 14 N 3.076085 3.719955 3.589875 0.000000 15 N 4.630199 4.037742 2.454789 2.263017 0.000000 16 O 8.767744 7.468554 5.088631 6.564342 4.347459 17 O 6.856365 5.182906 2.796739 5.378181 3.239906 18 O 12.687725 12.630331 11.139650 10.132433 9.348750 19 O 10.571635 10.638778 9.448380 8.294139 7.798515 20 O 9.668614 9.998162 8.661696 6.746173 6.344457 21 O 11.424425 11.795592 10.590995 8.801501 8.509721 22 O 8.181170 8.341307 7.145992 5.618321 5.199112 23 O 6.859596 6.331425 4.424488 4.067002 2.319262 24 O 8.841195 8.627117 6.886952 5.919641 4.757698 25 O 10.535003 10.434760 8.853706 7.808671 6.912435 26 P 11.256733 11.356698 10.001419 8.690260 8.102893 27 P 9.085119 9.143634 7.684898 6.267266 5.559624 28 H 4.382351 2.057853 2.060511 5.119176 4.483268 29 H 5.204426 5.513920 4.509254 2.129123 2.149420 30 H 9.564065 8.861580 6.820879 6.911744 5.231400 31 H 7.943203 7.369476 5.555750 5.403719 3.927355 32 H 8.901552 8.206663 6.076173 6.117681 4.303060 33 H 8.867195 7.609755 5.304178 6.668377 4.524884 34 H 6.560821 5.406263 3.319930 4.599424 2.626665 35 H 6.310834 5.349178 3.278968 4.100105 2.100899 36 H 1.010338 2.501495 4.707015 4.070727 5.506793 37 H 1.010110 3.231471 4.768477 2.798462 4.730621 38 H 9.705022 8.432562 6.049263 7.408028 5.220829 39 H 5.988390 4.218858 1.856546 4.829607 2.901923 40 H 12.719079 12.497718 10.935079 10.238312 9.299417 41 H 9.579952 9.701410 8.587514 7.319340 6.919669 42 H 10.287549 10.714319 9.470075 7.455258 7.190842 16 17 18 19 20 16 O 0.000000 17 O 2.702720 0.000000 18 O 9.141149 9.939471 0.000000 19 O 8.601047 8.745023 2.532793 0.000000 20 O 7.171576 8.061724 4.543033 4.150076 0.000000 21 O 9.249957 9.927079 2.589100 2.642323 2.848450 22 O 6.724695 6.776324 4.552964 2.822552 2.651696 23 O 3.124944 3.613396 7.825191 6.809083 4.791816 24 O 4.796228 5.795756 5.131721 4.579290 2.453387 25 O 6.884704 7.721732 2.568021 2.541755 2.542926 26 P 8.485987 9.098443 1.591709 1.592311 3.248456 27 P 6.271223 6.918512 4.090457 3.252639 1.583274 28 H 6.707673 4.170726 12.876050 11.063799 10.642937 29 H 5.480986 5.168905 8.554045 7.069545 4.846667 30 H 3.889201 5.023194 5.255533 4.946542 4.294320 31 H 4.193238 4.369605 5.690630 4.538325 4.154988 32 H 2.509951 4.387352 7.310522 6.967749 4.816403 33 H 2.081375 2.870975 7.620106 6.981401 6.490634 34 H 3.322117 2.081979 8.098043 6.717407 6.351533 35 H 2.749272 2.662847 9.823127 8.741272 6.832766 36 H 9.533506 7.461289 13.471867 11.288647 10.600200 37 H 9.021224 7.305446 12.309528 10.181802 9.165405 38 H 0.969088 3.577328 8.959821 8.688851 7.246852 39 H 3.564243 0.986306 10.458866 9.068144 8.395935 40 H 8.853041 9.592691 0.973321 2.657028 5.089188 41 H 8.099300 8.077053 3.378056 1.000418 3.786531 42 H 8.081633 8.913125 4.056985 3.795791 0.992519 21 22 23 24 25 21 O 0.000000 22 O 3.492810 0.000000 23 O 7.161153 4.314308 0.000000 24 O 4.546170 2.625320 2.829231 0.000000 25 O 2.575055 2.554445 5.287120 2.573665 0.000000 26 P 1.482343 3.092460 6.726159 4.095951 1.661896 27 P 3.108858 1.491940 4.065624 1.579693 1.657376 28 H 12.423801 8.940592 6.471658 8.878485 10.708703 29 H 7.207714 4.253192 2.486884 4.006254 6.102038 30 H 5.646905 3.774717 3.368323 2.062890 3.121514 31 H 5.588280 2.719731 2.662479 2.088017 3.410565 32 H 7.085328 4.994997 2.062359 2.605448 4.906110 33 H 8.058731 5.534546 3.299430 4.052282 5.580375 34 H 7.994075 4.764864 2.665761 4.218584 5.902492 35 H 9.237789 6.254339 2.082905 4.879612 7.317487 36 H 12.256515 9.004059 7.774307 9.756288 11.381020 37 H 10.883628 7.777218 6.811478 8.579637 10.192431 38 H 9.241667 7.015081 3.716021 4.887765 6.817371 39 H 10.281661 6.983351 3.915283 6.268260 8.215899 40 H 3.432511 4.749020 7.803395 5.239358 2.779321 41 H 2.920894 1.969515 6.093358 4.103773 2.598599 42 H 1.999537 2.937735 5.734877 3.303553 2.592748 26 27 28 29 30 26 P 0.000000 27 P 2.775399 0.000000 28 H 11.775435 9.607855 0.000000 29 H 7.146655 4.507837 6.440479 0.000000 30 H 4.698046 3.077029 8.650679 5.298723 0.000000 31 H 4.735721 2.728236 7.386802 4.049372 1.791404 32 H 6.542200 4.182292 8.030480 4.372665 2.505825 33 H 7.068751 5.254962 6.896934 5.578940 2.540884 34 H 7.161788 5.077378 5.031928 4.061337 3.642642 35 H 8.767970 6.140692 5.175945 3.394379 4.998837 36 H 12.057261 9.970728 4.481153 6.195622 10.394464 37 H 10.828787 8.699664 5.264534 4.873451 9.496065 38 H 8.448069 6.392883 7.643406 6.160578 3.792116 39 H 9.516337 7.284561 3.211680 5.001575 5.722384 40 H 2.174324 4.367505 12.604564 8.725186 4.987167 41 H 2.125466 2.767849 10.209986 6.171571 4.664914 42 H 2.762018 2.116989 11.413784 5.661236 4.964023 31 32 33 34 35 31 H 0.000000 32 H 3.064925 0.000000 33 H 2.822338 2.817230 0.000000 34 H 2.493600 3.746454 2.414317 0.000000 35 H 4.367464 3.290099 3.827439 3.047380 0.000000 36 H 8.752117 9.803307 9.594957 7.262984 7.145080 37 H 7.854042 8.871876 9.066358 6.771318 6.518935 38 H 4.500603 2.525415 2.262648 4.046167 3.623606 39 H 4.814935 5.051490 3.759507 2.375218 2.764738 40 H 5.496357 7.232676 7.204571 7.800742 9.723821 41 H 3.936962 6.499940 6.557273 6.014648 7.993419 42 H 4.838829 5.745447 7.268848 7.120878 7.786363 36 37 38 39 40 36 H 0.000000 37 H 1.740042 0.000000 38 H 10.482940 9.927967 0.000000 39 H 6.546557 6.507456 4.483418 0.000000 40 H 13.474323 12.411210 8.649836 10.147504 0.000000 41 H 10.303451 9.182347 8.285018 8.328016 3.509185 42 H 11.194629 9.735121 8.130407 9.237874 4.742966 41 42 41 H 0.000000 42 H 3.583039 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.665012 -0.290952 1.314838 2 6 0 -2.266091 -1.127484 -1.290870 3 6 0 1.252719 1.600995 -0.005155 4 6 0 -4.072107 -1.677018 -0.317619 5 6 0 -5.224575 -2.278088 0.228145 6 6 0 -3.835244 -0.351428 0.053611 7 6 0 0.056741 2.245166 -0.687636 8 6 0 -0.821951 3.089697 0.270863 9 6 0 -1.915149 2.077723 0.658341 10 6 0 -2.099253 1.343171 -0.687043 11 7 0 -5.587697 -3.549952 -0.067555 12 7 0 -6.010729 -1.555265 1.050634 13 7 0 -4.602830 0.392355 0.868861 14 7 0 -3.079974 -2.145193 -1.163124 15 7 0 -2.646727 -0.007687 -0.559290 16 8 0 -1.436530 4.165245 -0.409424 17 8 0 -3.042959 2.691607 1.188222 18 8 0 6.522641 -0.007790 1.263293 19 8 0 4.592082 -1.508514 1.923450 20 8 0 3.477314 -0.806425 -2.011965 21 8 0 5.684832 -1.737640 -0.471392 22 8 0 2.294028 -1.386004 0.289211 23 8 0 -0.794113 1.218051 -1.225892 24 8 0 2.006149 0.879496 -1.005757 25 8 0 4.221865 0.284968 0.160816 26 15 0 5.317972 -0.858305 0.664179 27 15 0 2.901574 -0.359160 -0.606535 28 1 0 -6.330692 0.251362 1.982559 29 1 0 -1.357531 -1.115648 -1.874737 30 1 0 1.910580 2.366893 0.420438 31 1 0 0.927745 0.913445 0.781897 32 1 0 0.405238 2.870079 -1.518610 33 1 0 -0.271632 3.440738 1.155895 34 1 0 -1.460508 1.348593 1.351928 35 1 0 -2.745173 1.937033 -1.348053 36 1 0 -6.329645 -3.968764 0.475485 37 1 0 -4.927366 -4.152204 -0.538276 38 1 0 -0.778800 4.867428 -0.525447 39 1 0 -3.742183 1.997242 1.229954 40 1 0 6.270297 0.549144 2.020591 41 1 0 3.670042 -1.776901 1.643011 42 1 0 4.299195 -1.340923 -1.857312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2910978 0.0740526 0.0648357 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3050.1114698324 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95658069 A.U. after 12 cycles Convg = 0.6262D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007410958 RMS 0.001200053 Step number 29 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00256 0.00287 0.00403 0.00608 0.00684 Eigenvalues --- 0.01316 0.01502 0.01924 0.02107 0.02192 Eigenvalues --- 0.02233 0.02344 0.02371 0.02421 0.02609 Eigenvalues --- 0.02897 0.02913 0.03053 0.03323 0.03497 Eigenvalues --- 0.04181 0.04282 0.04526 0.05121 0.05282 Eigenvalues --- 0.05345 0.05419 0.05456 0.05516 0.05570 Eigenvalues --- 0.05682 0.05990 0.06068 0.06455 0.06557 Eigenvalues --- 0.07314 0.07684 0.09269 0.10387 0.11523 Eigenvalues --- 0.11665 0.13687 0.13700 0.13826 0.14412 Eigenvalues --- 0.14777 0.15224 0.15450 0.15855 0.15995 Eigenvalues --- 0.16000 0.16002 0.16008 0.16069 0.16550 Eigenvalues --- 0.16908 0.17032 0.17419 0.18743 0.19164 Eigenvalues --- 0.19633 0.19886 0.20813 0.22121 0.22428 Eigenvalues --- 0.23035 0.23626 0.23822 0.24279 0.24905 Eigenvalues --- 0.25006 0.25020 0.25754 0.26253 0.27294 Eigenvalues --- 0.28109 0.28290 0.30522 0.33982 0.34040 Eigenvalues --- 0.34198 0.34230 0.34314 0.34495 0.37688 Eigenvalues --- 0.38795 0.39327 0.39617 0.40294 0.41676 Eigenvalues --- 0.43195 0.44026 0.44611 0.45133 0.47823 Eigenvalues --- 0.49471 0.50293 0.51007 0.51169 0.51803 Eigenvalues --- 0.52727 0.53169 0.54588 0.55437 0.57387 Eigenvalues --- 0.61139 0.61757 0.62634 0.65198 0.75050 Eigenvalues --- 0.76558 0.78617 0.82662 0.93420 0.94694 Eigenvalues --- 0.99142 0.99468 0.99649 1.00318 1.20147 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.245 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.61097 -0.03287 -0.73997 -0.32282 0.31796 DIIS coeff's: 0.16674 Cosine: 0.864 > 0.620 Length: 1.219 GDIIS step was calculated using 6 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.14906694 RMS(Int)= 0.00294287 Iteration 2 RMS(Cart)= 0.00663242 RMS(Int)= 0.00011787 Iteration 3 RMS(Cart)= 0.00001471 RMS(Int)= 0.00011750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011750 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52674 -0.00010 0.00009 -0.00010 -0.00003 2.52670 R2 2.53113 0.00014 -0.00002 -0.00035 -0.00038 2.53075 R3 2.05545 -0.00016 0.00003 0.00009 0.00013 2.05558 R4 2.47435 0.00099 -0.00002 0.00130 0.00126 2.47561 R5 2.62804 -0.00086 -0.00106 -0.00066 -0.00166 2.62637 R6 2.04101 -0.00009 -0.00009 0.00017 0.00008 2.04109 R7 2.87282 0.00031 0.00156 -0.00032 0.00124 2.87405 R8 2.73157 0.00118 0.00202 0.00176 0.00378 2.73535 R9 2.07053 0.00000 -0.00012 0.00009 -0.00003 2.07050 R10 2.06818 -0.00022 0.00003 -0.00048 -0.00044 2.06773 R11 2.66400 0.00039 0.00039 0.00025 0.00065 2.66464 R12 2.63961 0.00007 0.00079 -0.00007 0.00071 2.64032 R13 2.61739 -0.00198 -0.00177 -0.00134 -0.00317 2.61421 R14 2.56121 -0.00135 -0.00127 -0.00160 -0.00287 2.55834 R15 2.54728 0.00027 -0.00001 0.00035 0.00033 2.54761 R16 2.54028 0.00003 0.00128 0.00018 0.00147 2.54175 R17 2.60917 -0.00054 0.00028 -0.00100 -0.00067 2.60851 R18 2.93002 -0.00052 -0.00150 -0.00184 -0.00328 2.92674 R19 2.71795 0.00036 0.00089 -0.00030 0.00059 2.71854 R20 2.07223 -0.00000 -0.00033 -0.00027 -0.00061 2.07163 R21 2.90877 -0.00062 -0.00101 -0.00129 -0.00226 2.90652 R22 2.67067 0.00136 -0.00017 0.00201 0.00184 2.67251 R23 2.07815 -0.00037 -0.00031 -0.00078 -0.00109 2.07706 R24 2.91748 0.00178 0.00198 0.00343 0.00537 2.92285 R25 2.62501 0.00088 -0.00103 0.00193 0.00091 2.62591 R26 2.08675 0.00104 -0.00104 0.00140 0.00036 2.08711 R27 2.76499 0.00103 0.00078 0.00133 0.00211 2.76710 R28 2.67875 -0.00040 0.00080 -0.00017 0.00056 2.67931 R29 2.07596 -0.00037 -0.00045 -0.00026 -0.00070 2.07526 R30 1.90926 -0.00071 -0.00040 -0.00049 -0.00089 1.90837 R31 1.90883 -0.00072 -0.00038 -0.00049 -0.00086 1.90797 R32 1.83131 0.00010 -0.00052 0.00001 -0.00050 1.83081 R33 1.86385 0.00156 -0.00137 0.00259 0.00121 1.86506 R34 3.00789 -0.00124 -0.00054 0.00073 0.00019 3.00809 R35 1.83931 -0.00082 -0.00042 0.00015 -0.00027 1.83904 R36 3.00903 0.00292 -0.00106 0.00241 0.00135 3.01039 R37 1.89052 -0.00741 -0.00042 -0.00219 -0.00261 1.88790 R38 2.99195 0.00308 0.00028 0.00162 0.00190 2.99386 R39 1.87559 -0.00307 0.00367 0.00316 0.00683 1.88242 R40 2.80122 -0.00107 0.00126 0.00115 0.00241 2.80363 R41 2.81936 -0.00234 -0.00071 -0.00103 -0.00173 2.81762 R42 2.98519 0.00215 0.00087 0.00308 0.00395 2.98914 R43 3.14053 -0.00580 -0.00703 -0.00677 -0.01380 3.12673 R44 3.13199 -0.00163 -0.00293 0.00122 -0.00172 3.13027 A1 2.24163 -0.00044 0.00068 -0.00034 0.00034 2.24197 A2 2.02029 0.00021 -0.00065 0.00048 -0.00016 2.02013 A3 2.02126 0.00023 -0.00006 -0.00013 -0.00018 2.02108 A4 1.98711 0.00044 -0.00019 0.00034 0.00044 1.98755 A5 2.19462 -0.00016 -0.00006 0.00025 0.00027 2.19489 A6 2.10110 -0.00028 0.00000 -0.00076 -0.00069 2.10041 A7 1.88683 -0.00065 0.00073 -0.00181 -0.00108 1.88575 A8 1.92894 0.00011 -0.00198 0.00317 0.00119 1.93012 A9 1.93419 0.00045 0.00282 -0.00114 0.00168 1.93586 A10 1.88056 0.00036 -0.00142 0.00168 0.00027 1.88083 A11 1.91666 -0.00010 0.00006 -0.00219 -0.00214 1.91452 A12 1.91568 -0.00019 -0.00030 0.00030 -0.00000 1.91568 A13 2.02681 0.00003 0.00123 -0.00003 0.00123 2.02804 A14 2.31556 -0.00005 -0.00204 -0.00009 -0.00214 2.31342 A15 1.94073 0.00002 0.00077 0.00013 0.00095 1.94167 A16 2.13492 -0.00031 -0.00061 -0.00065 -0.00126 2.13366 A17 2.07644 0.00028 0.00024 0.00039 0.00064 2.07708 A18 2.07154 0.00003 0.00043 0.00026 0.00069 2.07222 A19 2.20116 -0.00066 -0.00228 -0.00071 -0.00303 2.19813 A20 1.83823 0.00057 -0.00126 0.00058 -0.00056 1.83767 A21 2.24335 0.00010 0.00376 0.00001 0.00367 2.24702 A22 1.98135 0.00032 0.00064 0.00278 0.00354 1.98489 A23 1.90796 0.00049 0.00298 0.00039 0.00343 1.91138 A24 1.90885 -0.00054 -0.00189 -0.00144 -0.00337 1.90548 A25 1.85987 -0.00050 0.00081 -0.00327 -0.00266 1.85721 A26 1.91575 0.00025 -0.00067 0.00153 0.00085 1.91661 A27 1.88744 -0.00003 -0.00191 -0.00013 -0.00197 1.88547 A28 1.77216 0.00086 0.00027 0.00252 0.00265 1.77481 A29 1.94271 -0.00019 -0.00220 -0.00054 -0.00274 1.93997 A30 1.96902 -0.00063 0.00237 -0.00366 -0.00120 1.96782 A31 1.88880 -0.00020 0.00068 0.00028 0.00099 1.88979 A32 1.94194 -0.00027 0.00079 -0.00156 -0.00070 1.94124 A33 1.94129 0.00045 -0.00176 0.00294 0.00115 1.94244 A34 1.74988 -0.00042 0.00419 -0.00044 0.00345 1.75333 A35 1.96287 -0.00058 0.00093 -0.00259 -0.00152 1.96134 A36 1.87529 -0.00024 0.00356 -0.00278 0.00083 1.87612 A37 2.03294 0.00112 -0.00322 0.00009 -0.00298 2.02996 A38 1.85698 0.00016 -0.00287 0.00527 0.00238 1.85936 A39 1.96761 -0.00011 -0.00164 0.00038 -0.00134 1.96627 A40 1.99084 0.00219 -0.00491 0.00225 -0.00250 1.98834 A41 1.83741 -0.00023 0.00520 0.00210 0.00694 1.84434 A42 1.91481 -0.00030 0.00206 0.00090 0.00301 1.91782 A43 1.87151 -0.00115 0.00197 -0.00206 0.00008 1.87159 A44 1.90882 -0.00049 -0.00065 -0.00147 -0.00219 1.90663 A45 1.93943 -0.00003 -0.00372 -0.00176 -0.00540 1.93403 A46 2.05837 0.00007 0.00268 0.00274 0.00499 2.06336 A47 2.07834 -0.00014 0.00255 0.00215 0.00428 2.08262 A48 2.07532 0.00014 0.00357 0.00335 0.00646 2.08178 A49 2.06783 -0.00013 -0.00083 -0.00028 -0.00113 2.06669 A50 1.95248 0.00092 0.00095 0.00098 0.00196 1.95445 A51 1.81530 -0.00027 -0.00012 -0.00058 -0.00065 1.81465 A52 1.84279 -0.00076 0.00066 -0.00053 -0.00001 1.84278 A53 2.20813 -0.00076 -0.00158 0.00077 -0.00134 2.20679 A54 2.20271 0.00171 0.00529 0.00526 0.01019 2.21290 A55 1.89011 0.00043 0.00007 0.00172 0.00180 1.89191 A56 1.85522 0.00407 -0.00850 0.00958 0.00108 1.85630 A57 1.98492 -0.00045 -0.00184 -0.00135 -0.00319 1.98173 A58 1.88390 -0.00017 -0.00383 0.00403 0.00020 1.88410 A59 1.89118 0.00045 -0.00509 0.00091 -0.00419 1.88700 A60 1.91705 0.00055 0.00196 0.00410 0.00540 1.92246 A61 2.10818 -0.00075 -0.00060 -0.00129 -0.00189 2.10630 A62 1.98044 -0.00570 0.00187 -0.00821 -0.00634 1.97410 A63 1.83957 -0.00354 -0.01577 0.00313 -0.01267 1.82690 A64 2.00205 0.00087 0.00425 -0.00233 0.00192 2.00397 A65 1.81892 0.00024 0.00731 0.00339 0.01071 1.82964 A66 2.06739 0.00196 0.00552 0.00208 0.00766 2.07505 A67 1.79238 0.00138 0.00471 -0.00589 -0.00100 1.79138 A68 1.91696 -0.00103 -0.00574 -0.00049 -0.00611 1.91085 A69 2.07899 0.00006 0.00037 -0.00037 0.00019 2.07918 A70 1.77552 -0.00248 -0.00566 0.00607 0.00035 1.77587 A71 1.80400 0.00452 0.00632 0.00901 0.01551 1.81951 A72 2.04944 0.00170 -0.00022 0.00067 0.00046 2.04990 A73 1.89010 -0.00118 0.00223 -0.00694 -0.00463 1.88548 A74 1.83777 -0.00254 -0.00305 -0.00816 -0.01141 1.82636 D1 -0.00647 0.00003 -0.00048 0.00220 0.00175 -0.00472 D2 3.14068 0.00002 0.00256 -0.00189 0.00070 3.14138 D3 0.00426 0.00001 0.00031 0.00008 0.00041 0.00467 D4 3.14029 0.00002 -0.00274 0.00417 0.00146 -3.14144 D5 0.01720 0.00024 -0.00341 0.00102 -0.00235 0.01485 D6 3.13026 0.00009 0.00433 -0.00611 -0.00166 3.12860 D7 -0.03203 0.00005 0.00646 -0.00193 0.00450 -0.02753 D8 -2.92617 -0.00098 -0.01163 -0.02523 -0.03652 -2.96269 D9 3.13640 0.00019 -0.00081 0.00476 0.00384 3.14024 D10 0.24227 -0.00084 -0.01890 -0.01854 -0.03719 0.20508 D11 -3.11331 -0.00007 0.01993 0.00029 0.02016 -3.09315 D12 1.09610 0.00003 0.01641 0.00238 0.01887 1.11497 D13 -0.96737 0.00009 0.01808 0.00315 0.02123 -0.94614 D14 -1.05907 0.00005 0.01755 0.00303 0.02051 -1.03856 D15 -3.13284 0.00015 0.01403 0.00512 0.01922 -3.11362 D16 1.08687 0.00020 0.01570 0.00589 0.02158 1.10845 D17 1.06861 0.00020 0.01773 0.00480 0.02246 1.09107 D18 -1.00516 0.00029 0.01420 0.00689 0.02117 -0.98399 D19 -3.06863 0.00035 0.01587 0.00766 0.02353 -3.04510 D20 -2.68412 0.00020 0.01779 0.03705 0.05484 -2.62929 D21 1.51401 0.00022 0.02052 0.03335 0.05388 1.56789 D22 -0.57193 0.00029 0.02171 0.03324 0.05494 -0.51699 D23 3.11946 0.00011 0.00194 -0.00016 0.00177 3.12123 D24 0.00357 -0.00005 -0.00068 -0.00048 -0.00120 0.00237 D25 -0.03806 -0.00005 0.00497 0.00069 0.00560 -0.03246 D26 3.12924 -0.00021 0.00235 0.00037 0.00264 3.13187 D27 -0.00603 0.00010 0.00059 0.00304 0.00369 -0.00233 D28 3.10570 0.00033 0.00718 -0.00078 0.00639 3.11210 D29 -3.13506 0.00022 -0.00173 0.00236 0.00070 -3.13437 D30 -0.02333 0.00045 0.00486 -0.00145 0.00340 -0.01994 D31 -3.12193 -0.00027 -0.00393 -0.00053 -0.00441 -3.12634 D32 0.00433 -0.00043 -0.00100 0.00029 -0.00071 0.00361 D33 2.96281 0.00002 0.01033 0.01158 0.02197 2.98478 D34 0.22146 -0.00020 -0.01315 -0.01125 -0.02448 0.19698 D35 -0.20441 0.00018 0.01295 0.01190 0.02493 -0.17948 D36 -2.94576 -0.00004 -0.01053 -0.01094 -0.02153 -2.96729 D37 0.00192 -0.00000 0.00065 -0.00184 -0.00121 0.00071 D38 -3.11492 -0.00015 -0.00186 -0.00213 -0.00404 -3.11896 D39 0.00234 -0.00008 -0.00038 -0.00279 -0.00324 -0.00090 D40 -3.10243 -0.00036 -0.00835 0.00191 -0.00646 -3.10889 D41 0.03154 -0.00030 -0.00649 0.00193 -0.00451 0.02702 D42 2.92668 0.00027 0.00998 0.02430 0.03455 2.96123 D43 -3.14089 -0.00008 0.00014 -0.00203 -0.00187 3.14042 D44 -0.24576 0.00049 0.01660 0.02034 0.03719 -0.20856 D45 -1.66814 -0.00004 0.00872 0.01423 0.02290 -1.64524 D46 2.60842 -0.00018 0.00868 0.01281 0.02149 2.62992 D47 0.41183 -0.00014 0.01092 0.01218 0.02309 0.43492 D48 0.43304 0.00042 0.01337 0.01417 0.02749 0.46053 D49 -1.57358 0.00028 0.01333 0.01274 0.02608 -1.54750 D50 2.51301 0.00032 0.01557 0.01211 0.02768 2.54069 D51 2.47291 0.00024 0.01122 0.01299 0.02414 2.49704 D52 0.46629 0.00010 0.01118 0.01156 0.02273 0.48901 D53 -1.73030 0.00014 0.01342 0.01093 0.02432 -1.70598 D54 2.14051 0.00001 -0.02589 -0.02051 -0.04643 2.09408 D55 -0.00726 -0.00035 -0.02890 -0.02210 -0.05109 -0.05835 D56 -2.06588 -0.00037 -0.02758 -0.02209 -0.04969 -2.11557 D57 -0.65276 0.00006 0.00534 -0.00129 0.00415 -0.64860 D58 -2.82419 -0.00071 0.00608 0.00017 0.00632 -2.81787 D59 1.28374 -0.00001 0.00498 0.00342 0.00844 1.29217 D60 1.39340 0.00017 0.00327 -0.00059 0.00273 1.39613 D61 -0.77803 -0.00060 0.00401 0.00087 0.00489 -0.77313 D62 -2.95329 0.00010 0.00292 0.00412 0.00701 -2.94628 D63 -2.75194 0.00043 0.00204 0.00227 0.00437 -2.74756 D64 1.35982 -0.00034 0.00278 0.00374 0.00654 1.36636 D65 -0.81544 0.00036 0.00168 0.00699 0.00866 -0.80679 D66 -1.36811 0.00068 -0.01696 -0.02204 -0.03908 -1.40719 D67 2.98199 -0.00014 -0.01656 -0.02490 -0.04138 2.94061 D68 0.84375 0.00005 -0.01688 -0.02502 -0.04190 0.80185 D69 2.72619 -0.00103 -0.01933 -0.01323 -0.03258 2.69360 D70 0.67935 -0.00066 -0.02247 -0.01329 -0.03580 0.64356 D71 -1.40885 -0.00033 -0.02210 -0.01286 -0.03494 -1.44379 D72 -1.43467 -0.00147 -0.01690 -0.01668 -0.03361 -1.46828 D73 2.80168 -0.00109 -0.02004 -0.01673 -0.03682 2.76486 D74 0.71348 -0.00077 -0.01967 -0.01631 -0.03596 0.67751 D75 0.77545 -0.00066 -0.02394 -0.01168 -0.03560 0.73985 D76 -1.27139 -0.00028 -0.02709 -0.01173 -0.03881 -1.31019 D77 2.92360 0.00004 -0.02672 -0.01131 -0.03795 2.88565 D78 2.94420 0.00071 0.05042 0.06345 0.11376 3.05795 D79 0.93852 0.00093 0.04640 0.06588 0.11240 1.05092 D80 -1.21545 -0.00012 0.05459 0.05813 0.11272 -1.10273 D81 -2.45217 0.00054 -0.01611 -0.01987 -0.03582 -2.48799 D82 0.98616 -0.00027 -0.03668 -0.04685 -0.08345 0.90271 D83 -0.42510 0.00074 -0.01118 -0.01735 -0.02863 -0.45373 D84 3.01323 -0.00006 -0.03175 -0.04433 -0.07626 2.93697 D85 1.67962 -0.00025 -0.01484 -0.02152 -0.03631 1.64331 D86 -1.16524 -0.00106 -0.03541 -0.04850 -0.08394 -1.24917 D87 -0.42722 0.00063 0.03277 0.02187 0.05476 -0.37246 D88 -2.55343 -0.00121 0.03469 0.01918 0.05391 -2.49952 D89 1.64457 0.00011 0.03637 0.02326 0.05960 1.70417 D90 -0.81288 0.00058 0.03876 0.05604 0.09491 -0.71796 D91 -3.11885 0.00032 0.04171 0.05233 0.09404 -3.02480 D92 1.06780 0.00093 0.04137 0.05194 0.09319 1.16099 D93 2.80126 -0.00043 0.04442 0.02406 0.06849 2.86975 D94 -1.21351 -0.00093 0.03995 0.02543 0.06548 -1.14803 D95 0.90138 -0.00003 0.04001 0.02150 0.06140 0.96278 D96 -1.22603 -0.00092 -0.02376 -0.02685 -0.05063 -1.27666 D97 2.77337 -0.00103 -0.01889 -0.03305 -0.05172 2.72165 D98 0.87023 0.00112 -0.01509 -0.02899 -0.04429 0.82594 D99 3.12203 -0.00224 -0.00746 -0.00151 -0.00880 3.11323 D100 0.82020 -0.00140 -0.00282 -0.00687 -0.00970 0.81050 D101 -1.28411 0.00099 -0.00315 0.00788 0.00458 -1.27954 D102 3.07222 0.00229 -0.00976 0.00953 -0.00028 3.07194 D103 -1.29551 -0.00099 -0.02287 0.01198 -0.01084 -1.30635 D104 0.91931 0.00165 -0.01621 0.01055 -0.00566 0.91365 D105 -1.27827 -0.00089 0.01513 0.01792 0.03326 -1.24501 D106 0.94267 0.00123 0.02134 0.01904 0.04021 0.98288 D107 -3.13452 0.00104 0.02050 0.01080 0.03126 -3.10326 Item Value Threshold Converged? Maximum Force 0.007411 0.002500 NO RMS Force 0.001200 0.001667 YES Maximum Displacement 0.779772 0.010000 NO RMS Displacement 0.151510 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363807 0.000000 3 C 7.165104 4.593555 0.000000 4 C 2.668745 2.122518 6.156509 0.000000 5 C 2.306649 3.517901 7.427793 1.410068 0.000000 6 C 2.225105 2.206301 5.354310 1.397195 2.383273 7 C 6.536552 4.131474 1.520884 5.677715 6.978196 8 C 5.971739 4.722653 2.570463 5.781009 6.918916 9 C 4.443499 3.777298 3.260593 4.420964 5.461598 10 C 4.416644 2.548202 3.415117 3.632587 4.878901 11 N 3.539434 4.285121 8.431426 2.420415 1.353817 12 N 1.337075 4.437256 7.854787 2.376855 1.348135 13 N 1.339215 3.526788 5.936101 2.442846 2.814752 14 N 4.031086 1.310037 5.768938 1.383381 2.557380 15 N 3.566388 1.389818 4.202821 2.207887 3.524714 16 O 6.432614 5.432119 3.743674 6.435916 7.537498 17 O 3.982473 4.635734 4.582490 4.749046 5.526820 18 O 11.836302 9.062092 5.649572 10.531649 11.622899 19 O 9.939986 7.367642 4.968769 8.569544 9.529042 20 O 9.612270 5.738210 3.847235 7.665517 8.958738 21 O 11.296928 7.865213 5.542122 9.495991 10.628627 22 O 7.791607 4.631993 3.174372 6.094011 7.224388 23 O 5.695635 2.775893 2.417505 4.466480 5.826900 24 O 8.005509 4.706801 1.447483 6.552752 7.889121 25 O 9.694107 6.666425 3.236554 8.291202 9.492259 26 P 10.684586 7.668198 4.787380 9.173484 10.278375 27 P 8.575531 5.159402 2.633228 6.910298 8.165589 28 H 1.087764 5.398097 7.823255 3.756265 3.270640 29 H 5.423161 1.080097 4.209493 3.178071 4.551442 30 H 7.928716 5.665467 1.095661 7.143337 8.372618 31 H 6.535031 4.247033 1.094198 5.576959 6.764014 32 H 7.421732 4.819095 2.147132 6.500178 7.833282 33 H 6.492494 5.550661 2.663104 6.501174 7.566173 34 H 4.383560 3.724602 3.033869 4.267091 5.257169 35 H 4.601941 3.086220 4.240483 4.014360 5.180381 36 H 3.832394 5.262693 9.282416 3.314536 2.036094 37 H 4.346738 4.094058 8.338810 2.627155 2.047224 38 H 7.379830 6.239324 3.908821 7.356772 8.482427 39 H 3.003236 4.333906 5.139766 4.046097 4.670413 40 H 11.614808 9.161459 5.566216 10.514248 11.562195 41 H 9.092666 6.447500 4.536894 7.623021 8.580171 42 H 10.354427 6.531060 4.619462 8.380326 9.622453 6 7 8 9 10 6 C 0.000000 7 C 4.710107 0.000000 8 C 4.560999 1.548763 0.000000 9 C 3.130540 2.393644 1.538063 0.000000 10 C 2.543721 2.341994 2.370992 1.546706 0.000000 11 N 3.648497 8.074696 8.154141 6.734262 6.046730 12 N 2.681694 7.330400 6.981457 5.454646 5.181299 13 N 1.345037 5.222404 4.661438 3.140773 3.110145 14 N 2.294987 5.398146 5.869991 4.742886 3.658307 15 N 1.380362 3.509208 3.685587 2.524536 1.464287 16 O 5.164312 2.445291 1.414233 2.393741 2.919777 17 O 3.354741 3.648953 2.433894 1.389574 2.495657 18 O 10.178944 7.127219 8.041823 8.663569 8.881878 19 O 8.400527 6.441929 7.312263 7.494026 7.636280 20 O 7.514245 4.766776 6.233297 6.667924 6.101726 21 O 9.417731 6.863377 8.111267 8.529046 8.296766 22 O 5.959868 4.340357 5.433359 5.409511 5.153533 23 O 3.651979 1.438587 2.393139 2.363767 1.417830 24 O 5.996586 2.402536 3.810956 4.428608 4.144823 25 O 7.873980 4.674039 5.764205 6.363510 6.406491 26 P 8.936934 6.243717 7.306002 7.756423 7.778314 27 P 6.606435 3.847159 5.147181 5.520460 5.233498 28 H 3.212788 7.168721 6.400700 4.913113 5.134388 29 H 3.230259 3.840659 4.760122 4.136673 2.824156 30 H 6.260707 2.164602 2.825577 3.819502 4.268160 31 H 4.834506 2.167627 2.853414 3.064938 3.357739 32 H 5.562850 1.096258 2.179784 3.285937 3.071230 33 H 5.277768 2.218834 1.099132 2.190381 3.339927 34 H 3.116446 2.701888 2.146330 1.104452 2.141116 35 H 2.934311 2.924511 2.792098 2.180289 1.098180 36 H 4.417522 8.946553 8.930733 7.466182 6.898698 37 H 3.998977 8.073298 8.341265 7.007257 6.185234 38 H 6.103253 2.773481 1.950274 3.234142 3.786099 39 H 2.674294 4.279601 3.268063 1.917678 2.655451 40 H 10.080289 7.059977 7.807200 8.426261 8.810532 41 H 7.522395 5.930270 6.832408 6.865143 6.900554 42 H 8.302076 5.669694 7.093841 7.517018 7.014744 11 12 13 14 15 11 N 0.000000 12 N 2.324842 0.000000 13 N 4.167573 2.410077 0.000000 14 N 3.070730 3.718536 3.589140 0.000000 15 N 4.627866 4.040073 2.457336 2.263142 0.000000 16 O 8.799512 7.516245 5.135851 6.577380 4.358682 17 O 6.870611 5.196133 2.805173 5.395769 3.255674 18 O 12.257468 12.227081 10.861756 9.877847 9.196225 19 O 10.055666 10.169699 9.125788 7.964780 7.602844 20 O 9.504870 9.849510 8.558969 6.646523 6.286911 21 O 11.071527 11.473333 10.362826 8.575555 8.367197 22 O 7.808722 7.996974 6.885894 5.342449 5.013674 23 O 6.856439 6.330413 4.423865 4.071339 2.320470 24 O 8.736249 8.524085 6.812713 5.866618 4.728151 25 O 10.213582 10.127255 8.629089 7.607473 6.781674 26 P 10.848452 10.979124 9.735789 8.432927 7.943857 27 P 8.840201 8.915052 7.517083 6.103273 5.454158 28 H 4.381557 2.057790 2.060276 5.117856 4.485666 29 H 5.199904 5.514047 4.510086 2.129908 2.148247 30 H 9.413644 8.704340 6.697549 6.831186 5.176243 31 H 7.747632 7.169542 5.395876 5.283378 3.842739 32 H 8.904221 8.217904 6.092609 6.122978 4.312027 33 H 8.809315 7.543148 5.247983 6.648098 4.514575 34 H 6.478355 5.290972 3.198550 4.581363 2.616346 35 H 6.345946 5.407257 3.341434 4.104518 2.100009 36 H 1.009866 2.503323 4.708456 4.067928 5.508753 37 H 1.009652 3.233235 4.768003 2.792650 4.728803 38 H 9.735863 8.471675 6.086210 7.429776 5.238945 39 H 6.023356 4.241558 1.882566 4.882839 2.958721 40 H 12.256718 12.068540 10.655337 9.979236 9.164062 41 H 9.080886 9.266873 8.304876 6.994866 6.749127 42 H 10.094749 10.537394 9.348957 7.344533 7.128184 16 17 18 19 20 16 O 0.000000 17 O 2.699523 0.000000 18 O 9.183001 9.896368 0.000000 19 O 8.631844 8.711311 2.521168 0.000000 20 O 7.162859 8.056820 4.546760 4.130452 0.000000 21 O 9.227675 9.882783 2.591832 2.650028 2.804238 22 O 6.693715 6.727463 4.554319 2.825491 2.651933 23 O 3.104498 3.613527 7.808047 6.767889 4.788182 24 O 4.794337 5.799287 5.125535 4.582006 2.456136 25 O 6.897292 7.677421 2.572908 2.535517 2.558478 26 P 8.497083 9.055263 1.591812 1.593027 3.231943 27 P 6.265850 6.898091 4.089293 3.246419 1.584280 28 H 6.766852 4.175555 12.507525 10.651692 10.510235 29 H 5.469063 5.185767 8.479924 6.946033 4.829568 30 H 3.900643 5.002572 5.285986 5.009005 4.312449 31 H 4.207100 4.368108 5.643140 4.521769 4.147856 32 H 2.511920 4.391989 7.344160 6.980922 4.801675 33 H 2.082572 2.870961 7.640491 7.040769 6.497791 34 H 3.322787 2.081638 8.020067 6.664951 6.360620 35 H 2.784491 2.654267 9.802570 8.668009 6.823961 36 H 9.571536 7.482259 13.005319 10.741588 10.426019 37 H 9.043548 7.325430 11.894396 9.680246 9.002634 38 H 0.968822 3.560856 9.048637 8.765090 7.266621 39 H 3.599978 0.986948 10.349816 8.953993 8.392895 40 H 8.973706 9.587117 0.973178 2.604570 5.131078 41 H 8.169219 8.094898 3.376865 0.999035 3.766863 42 H 8.072531 8.905689 4.035164 3.766015 0.996133 21 22 23 24 25 21 O 0.000000 22 O 3.506153 0.000000 23 O 7.112800 4.245702 0.000000 24 O 4.508535 2.626716 2.844530 0.000000 25 O 2.564436 2.548709 5.265015 2.563331 0.000000 26 P 1.483617 3.096910 6.689706 4.078438 1.654596 27 P 3.084073 1.491022 4.042548 1.581786 1.656468 28 H 12.134588 8.636728 6.469364 8.780391 10.424356 29 H 7.122082 4.129298 2.496019 4.025304 6.044278 30 H 5.647451 3.805367 3.371574 2.064801 3.137805 31 H 5.547758 2.704043 2.659048 2.088051 3.355911 32 H 7.048141 4.957151 2.060954 2.593336 4.917917 33 H 8.054183 5.553481 3.302223 4.054209 5.581136 34 H 7.949569 4.730973 2.697297 4.231265 5.836652 35 H 9.175660 6.146822 2.079101 4.899488 7.292763 36 H 11.881203 8.624136 7.772540 9.644243 11.038266 37 H 10.537823 7.415920 6.807095 8.480001 9.883320 38 H 9.255115 7.019923 3.715871 4.907126 6.870063 39 H 10.202754 6.891987 3.954672 6.274826 8.129890 40 H 3.431163 4.751344 7.834822 5.292326 2.827850 41 H 2.903465 1.991467 6.082006 4.146426 2.622554 42 H 1.941797 2.956545 5.732402 3.299011 2.590647 26 27 28 29 30 26 P 0.000000 27 P 2.762768 0.000000 28 H 11.435555 9.402134 0.000000 29 H 7.056981 4.456907 6.440899 0.000000 30 H 4.723174 3.103778 8.492793 5.302975 0.000000 31 H 4.694149 2.712438 7.195604 4.038014 1.791195 32 H 6.541676 4.169098 8.046439 4.374788 2.512495 33 H 7.085576 5.269484 6.821006 5.598241 2.531208 34 H 7.101114 5.062515 4.890236 4.115049 3.606518 35 H 8.718096 6.106056 5.247358 3.354170 5.016695 36 H 11.621783 9.715225 4.483614 6.194148 10.233865 37 H 10.432146 8.461765 5.266042 4.868086 9.358325 38 H 8.501146 6.419856 7.686469 6.167502 3.826140 39 H 9.418135 7.243085 3.205174 5.058643 5.678900 40 H 2.172230 4.401619 12.218102 8.671887 5.091305 41 H 2.125277 2.785450 9.847290 6.054092 4.783753 42 H 2.729258 2.117475 11.253758 5.648936 4.972233 31 32 33 34 35 31 H 0.000000 32 H 3.063296 0.000000 33 H 2.856808 2.806005 0.000000 34 H 2.486054 3.754361 2.410348 0.000000 35 H 4.351572 3.348028 3.850541 3.048956 0.000000 36 H 8.550209 9.805807 9.535270 7.177740 7.186157 37 H 7.675559 8.867287 9.018887 6.713979 6.539738 38 H 4.533489 2.550321 2.252863 4.042702 3.675073 39 H 4.775961 5.090794 3.738818 2.333541 2.823627 40 H 5.484346 7.348353 7.290648 7.741853 9.751800 41 H 3.983060 6.545492 6.676398 6.024157 7.942940 42 H 4.825696 5.728928 7.271911 7.123988 7.776608 36 37 38 39 40 36 H 0.000000 37 H 1.742548 0.000000 38 H 10.517038 9.951932 0.000000 39 H 6.582379 6.552105 4.501208 0.000000 40 H 12.968542 11.965200 8.827856 10.056260 0.000000 41 H 9.779679 8.689951 8.399182 8.266169 3.491671 42 H 10.987475 9.545752 8.148916 9.225721 4.747767 41 42 41 H 0.000000 42 H 3.549687 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.477818 -0.513567 1.404119 2 6 0 -2.198310 -1.012362 -1.431166 3 6 0 1.210691 1.678973 0.064219 4 6 0 -3.904492 -1.717592 -0.383943 5 6 0 -4.986216 -2.414174 0.193066 6 6 0 -3.724164 -0.398337 0.039380 7 6 0 0.033548 2.366152 -0.610473 8 6 0 -0.875979 3.148781 0.368771 9 6 0 -1.961264 2.106336 0.686737 10 6 0 -2.109511 1.425271 -0.694013 11 7 0 -5.286918 -3.690016 -0.145501 12 7 0 -5.764839 -1.782121 1.094024 13 7 0 -4.485642 0.254309 0.935666 14 7 0 -2.941427 -2.084064 -1.306953 15 7 0 -2.600340 0.047336 -0.626800 16 8 0 -1.491456 4.247826 -0.274146 17 8 0 -3.109719 2.682782 1.215581 18 8 0 6.354252 -0.200818 1.452684 19 8 0 4.379486 -1.726934 1.809841 20 8 0 3.489304 -0.581117 -2.057369 21 8 0 5.589943 -1.662292 -0.546696 22 8 0 2.158842 -1.350230 0.103901 23 8 0 -0.802152 1.379306 -1.240769 24 8 0 2.009041 1.045167 -0.963465 25 8 0 4.117833 0.271552 0.271518 26 15 0 5.173706 -0.935741 0.678045 27 15 0 2.845143 -0.259547 -0.646131 28 1 0 -6.133682 -0.045847 2.135085 29 1 0 -1.328541 -0.917330 -2.064476 30 1 0 1.844276 2.412779 0.574681 31 1 0 0.865938 0.926462 0.779860 32 1 0 0.408371 3.040676 -1.389130 33 1 0 -0.347793 3.463850 1.279728 34 1 0 -1.512859 1.355350 1.361102 35 1 0 -2.778866 2.017154 -1.332478 36 1 0 -5.983385 -4.177298 0.399768 37 1 0 -4.630977 -4.222676 -0.698143 38 1 0 -0.854172 4.976609 -0.311038 39 1 0 -3.767865 1.953599 1.311517 40 1 0 6.081120 0.181797 2.304788 41 1 0 3.493349 -1.994726 1.434185 42 1 0 4.314605 -1.118019 -1.906055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2747367 0.0778952 0.0672966 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3063.1910977319 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95723847 A.U. after 12 cycles Convg = 0.9569D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007206871 RMS 0.000884817 Step number 30 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00258 0.00325 0.00447 0.00587 0.00665 Eigenvalues --- 0.01323 0.01471 0.01918 0.02107 0.02190 Eigenvalues --- 0.02233 0.02344 0.02370 0.02415 0.02622 Eigenvalues --- 0.02897 0.02945 0.03073 0.03338 0.03499 Eigenvalues --- 0.04170 0.04272 0.04556 0.05126 0.05291 Eigenvalues --- 0.05380 0.05431 0.05514 0.05539 0.05629 Eigenvalues --- 0.05694 0.05996 0.06075 0.06478 0.06769 Eigenvalues --- 0.07315 0.07665 0.09223 0.10355 0.11428 Eigenvalues --- 0.11649 0.13696 0.13715 0.13821 0.14257 Eigenvalues --- 0.14647 0.15422 0.15457 0.15917 0.15991 Eigenvalues --- 0.16000 0.16004 0.16018 0.16037 0.16166 Eigenvalues --- 0.16959 0.17245 0.17544 0.18706 0.18958 Eigenvalues --- 0.19488 0.20124 0.20422 0.22133 0.22234 Eigenvalues --- 0.22918 0.23156 0.23692 0.23913 0.24601 Eigenvalues --- 0.25008 0.25017 0.25287 0.25988 0.26242 Eigenvalues --- 0.27567 0.28274 0.30605 0.33984 0.34041 Eigenvalues --- 0.34198 0.34229 0.34314 0.34418 0.37700 Eigenvalues --- 0.38811 0.39180 0.39557 0.40086 0.41406 Eigenvalues --- 0.43194 0.43901 0.44169 0.44651 0.47868 Eigenvalues --- 0.49333 0.50298 0.50995 0.51171 0.51801 Eigenvalues --- 0.52422 0.53164 0.54588 0.55468 0.57128 Eigenvalues --- 0.61139 0.61582 0.62577 0.65170 0.75761 Eigenvalues --- 0.76419 0.77270 0.80917 0.91701 0.93797 Eigenvalues --- 0.99323 0.99465 0.99630 0.99961 1.05687 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.83447 0.32874 -0.53514 -0.43263 0.61320 DIIS coeff's: -0.03387 0.57111 -1.31038 0.55086 0.41363 Cosine: 0.055 > 0.000 Length: 6.303 GDIIS step was calculated using 10 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.11103871 RMS(Int)= 0.01460240 Iteration 2 RMS(Cart)= 0.02067333 RMS(Int)= 0.00084059 Iteration 3 RMS(Cart)= 0.00080081 RMS(Int)= 0.00024118 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00024118 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52670 0.00015 0.00082 0.00035 0.00117 2.52787 R2 2.53075 0.00006 0.00013 -0.00037 -0.00025 2.53050 R3 2.05558 -0.00016 -0.00016 0.00008 -0.00007 2.05550 R4 2.47561 0.00054 0.00285 -0.00014 0.00273 2.47834 R5 2.62637 -0.00079 -0.00436 0.00016 -0.00428 2.62210 R6 2.04109 -0.00010 -0.00047 0.00048 0.00001 2.04110 R7 2.87405 0.00028 0.00366 -0.00020 0.00347 2.87752 R8 2.73535 0.00003 0.00148 -0.00114 0.00035 2.73569 R9 2.07050 -0.00007 0.00087 -0.00030 0.00057 2.07107 R10 2.06773 -0.00011 -0.00075 -0.00008 -0.00083 2.06691 R11 2.66464 0.00015 0.00139 -0.00037 0.00103 2.66567 R12 2.64032 0.00002 0.00013 -0.00022 -0.00004 2.64027 R13 2.61421 -0.00085 -0.00303 0.00081 -0.00212 2.61209 R14 2.55834 -0.00064 -0.00245 0.00018 -0.00227 2.55608 R15 2.54761 0.00003 0.00011 0.00002 0.00012 2.54773 R16 2.54175 0.00026 0.00113 -0.00016 0.00097 2.54273 R17 2.60851 -0.00030 -0.00262 0.00048 -0.00222 2.60628 R18 2.92674 -0.00048 -0.00685 -0.00000 -0.00677 2.91996 R19 2.71854 0.00012 0.00161 -0.00085 0.00094 2.71948 R20 2.07163 0.00004 -0.00002 0.00003 0.00001 2.07164 R21 2.90652 -0.00044 -0.00512 0.00175 -0.00350 2.90302 R22 2.67251 0.00080 0.00131 0.00179 0.00310 2.67562 R23 2.07706 -0.00011 0.00011 -0.00006 0.00004 2.07710 R24 2.92285 -0.00010 0.00261 0.00016 0.00262 2.92547 R25 2.62591 -0.00041 -0.00020 0.00218 0.00198 2.62789 R26 2.08711 0.00055 0.00074 0.00016 0.00090 2.08801 R27 2.76710 0.00019 0.00377 -0.00097 0.00280 2.76991 R28 2.67931 -0.00039 -0.00181 -0.00075 -0.00251 2.67680 R29 2.07526 -0.00038 -0.00225 -0.00015 -0.00240 2.07286 R30 1.90837 -0.00055 -0.00101 -0.00014 -0.00114 1.90723 R31 1.90797 -0.00055 -0.00105 -0.00011 -0.00116 1.90681 R32 1.83081 0.00016 0.00061 0.00014 0.00075 1.83156 R33 1.86506 0.00036 -0.00079 -0.00006 -0.00085 1.86421 R34 3.00809 -0.00157 0.00473 -0.00137 0.00336 3.01145 R35 1.83904 -0.00061 -0.00141 0.00026 -0.00116 1.83788 R36 3.01039 0.00326 0.01382 0.00110 0.01492 3.02531 R37 1.88790 -0.00721 -0.01870 -0.00309 -0.02179 1.86611 R38 2.99386 0.00150 0.01277 -0.00113 0.01164 3.00550 R39 1.88242 -0.00453 -0.01388 -0.00086 -0.01474 1.86768 R40 2.80363 -0.00144 -0.00724 0.00018 -0.00705 2.79658 R41 2.81762 -0.00165 -0.00804 -0.00044 -0.00848 2.80914 R42 2.98914 0.00130 0.01259 0.00030 0.01289 3.00203 R43 3.12673 -0.00247 -0.00920 -0.00174 -0.01095 3.11579 R44 3.13027 0.00114 -0.01140 0.00314 -0.00826 3.12201 A1 2.24197 -0.00010 0.00025 0.00003 0.00027 2.24224 A2 2.02013 0.00002 -0.00081 0.00007 -0.00074 2.01939 A3 2.02108 0.00008 0.00056 -0.00010 0.00047 2.02154 A4 1.98755 0.00001 -0.00085 -0.00071 -0.00135 1.98620 A5 2.19489 -0.00003 0.00053 -0.00009 0.00053 2.19542 A6 2.10041 0.00003 0.00016 0.00082 0.00108 2.10149 A7 1.88575 -0.00058 -0.00313 -0.00390 -0.00703 1.87872 A8 1.93012 0.00015 -0.00320 0.00226 -0.00096 1.92916 A9 1.93586 0.00044 0.00798 0.00058 0.00854 1.94441 A10 1.88083 0.00010 0.00640 -0.00213 0.00428 1.88511 A11 1.91452 0.00005 -0.00397 0.00171 -0.00226 1.91226 A12 1.91568 -0.00018 -0.00407 0.00134 -0.00276 1.91291 A13 2.02804 -0.00007 -0.00143 -0.00065 -0.00213 2.02591 A14 2.31342 0.00003 0.00205 -0.00010 0.00186 2.31527 A15 1.94167 0.00004 -0.00067 0.00070 0.00029 1.94196 A16 2.13366 -0.00023 -0.00074 -0.00035 -0.00105 2.13261 A17 2.07708 0.00018 0.00020 0.00017 0.00043 2.07751 A18 2.07222 0.00005 0.00045 0.00025 0.00073 2.07296 A19 2.19813 -0.00010 0.00189 0.00104 0.00297 2.20110 A20 1.83767 0.00003 0.00002 -0.00105 -0.00094 1.83673 A21 2.24702 0.00008 -0.00209 0.00021 -0.00189 2.24514 A22 1.98489 0.00014 0.00184 0.00254 0.00398 1.98888 A23 1.91138 0.00057 0.01406 -0.00076 0.01295 1.92433 A24 1.90548 -0.00048 -0.01031 -0.00131 -0.01143 1.89405 A25 1.85721 -0.00047 -0.00995 0.00093 -0.00815 1.84906 A26 1.91661 0.00035 0.01375 -0.00025 0.01338 1.92999 A27 1.88547 -0.00011 -0.00965 -0.00129 -0.01127 1.87420 A28 1.77481 0.00037 -0.00422 0.00170 -0.00174 1.77306 A29 1.93997 -0.00009 -0.00113 0.00054 -0.00064 1.93933 A30 1.96782 -0.00029 0.00300 -0.00336 -0.00065 1.96717 A31 1.88979 -0.00025 -0.00494 0.00221 -0.00293 1.88686 A32 1.94124 -0.00002 0.00581 -0.00171 0.00381 1.94504 A33 1.94244 0.00028 0.00078 0.00085 0.00179 1.94423 A34 1.75333 -0.00008 0.00234 0.00060 0.00358 1.75691 A35 1.96134 0.00005 0.00389 0.00101 0.00464 1.96598 A36 1.87612 -0.00008 -0.00012 0.00024 0.00005 1.87618 A37 2.02996 -0.00005 -0.00441 -0.00260 -0.00733 2.02263 A38 1.85936 0.00025 0.00414 0.00452 0.00864 1.86800 A39 1.96627 -0.00009 -0.00490 -0.00307 -0.00781 1.95846 A40 1.98834 0.00058 -0.00682 0.00116 -0.00588 1.98246 A41 1.84434 -0.00012 0.00935 0.00165 0.01171 1.85605 A42 1.91782 -0.00016 0.00141 -0.00111 0.00024 1.91806 A43 1.87159 -0.00018 0.00875 -0.00032 0.00806 1.87965 A44 1.90663 -0.00016 -0.00588 -0.00095 -0.00659 1.90005 A45 1.93403 0.00005 -0.00667 -0.00035 -0.00717 1.92685 A46 2.06336 0.00010 0.00410 0.00096 0.00595 2.06931 A47 2.08262 -0.00011 0.00255 0.00058 0.00401 2.08663 A48 2.08178 0.00004 0.00406 0.00063 0.00562 2.08740 A49 2.06669 -0.00007 0.00035 0.00002 0.00037 2.06706 A50 1.95445 0.00015 -0.00131 -0.00062 -0.00191 1.95254 A51 1.81465 -0.00008 -0.00057 0.00006 -0.00016 1.81449 A52 1.84278 0.00002 0.00107 0.00128 0.00252 1.84530 A53 2.20679 -0.00012 0.01203 -0.00090 0.01134 2.21813 A54 2.21290 0.00021 -0.00834 0.00292 -0.00515 2.20775 A55 1.89191 0.00009 -0.00087 0.00103 0.00016 1.89207 A56 1.85630 0.00003 -0.00152 0.00166 0.00014 1.85644 A57 1.98173 -0.00038 -0.00227 -0.00065 -0.00292 1.97881 A58 1.88410 0.00112 0.00376 0.00743 0.01120 1.89529 A59 1.88700 0.00091 0.00545 0.00485 0.01030 1.89730 A60 1.92246 0.00034 0.00186 0.00055 0.00446 1.92692 A61 2.10630 -0.00094 -0.01156 0.00187 -0.00969 2.09660 A62 1.97410 -0.00212 0.03512 0.00652 0.04164 2.01575 A63 1.82690 -0.00311 -0.01613 -0.00292 -0.01901 1.80789 A64 2.00397 0.00074 0.00753 -0.00324 0.00413 2.00810 A65 1.82964 -0.00028 -0.01955 0.00071 -0.01893 1.81071 A66 2.07505 0.00116 -0.00482 0.00215 -0.00255 2.07250 A67 1.79138 0.00183 0.00284 0.00260 0.00559 1.79697 A68 1.91085 -0.00037 0.02643 0.00117 0.02747 1.93832 A69 2.07918 -0.00023 -0.01009 0.00094 -0.00903 2.07014 A70 1.77587 -0.00217 -0.00991 -0.00389 -0.01365 1.76221 A71 1.81951 0.00160 0.00826 -0.00117 0.00716 1.82667 A72 2.04990 0.00178 0.00398 0.00447 0.00840 2.05830 A73 1.88548 0.00026 0.03167 -0.00150 0.03007 1.91555 A74 1.82636 -0.00140 -0.02793 0.00064 -0.02735 1.79902 D1 -0.00472 0.00001 0.00468 -0.00252 0.00217 -0.00255 D2 3.14138 -0.00001 0.00411 -0.00127 0.00287 -3.13894 D3 0.00467 -0.00003 -0.00100 -0.00079 -0.00175 0.00292 D4 -3.14144 -0.00001 -0.00043 -0.00204 -0.00245 3.13930 D5 0.01485 0.00018 -0.00659 -0.00184 -0.00836 0.00649 D6 3.12860 0.00015 0.00680 -0.00075 0.00611 3.13471 D7 -0.02753 0.00008 0.00762 0.00726 0.01483 -0.01270 D8 -2.96269 -0.00046 -0.02404 -0.00938 -0.03323 -2.99592 D9 3.14024 0.00011 -0.00494 0.00626 0.00123 3.14147 D10 0.20508 -0.00043 -0.03659 -0.01039 -0.04683 0.15825 D11 -3.09315 -0.00005 0.01689 -0.02230 -0.00511 -3.09826 D12 1.11497 0.00007 0.01846 -0.02460 -0.00646 1.10851 D13 -0.94614 0.00015 0.02823 -0.02182 0.00643 -0.93971 D14 -1.03856 -0.00019 0.02096 -0.02592 -0.00466 -1.04322 D15 -3.11362 -0.00007 0.02254 -0.02821 -0.00601 -3.11963 D16 1.10845 0.00001 0.03230 -0.02544 0.00688 1.11534 D17 1.09107 -0.00001 0.01899 -0.02228 -0.00299 1.08809 D18 -0.98399 0.00011 0.02057 -0.02458 -0.00433 -0.98832 D19 -3.04510 0.00019 0.03033 -0.02180 0.00856 -3.03654 D20 -2.62929 -0.00019 -0.04434 0.00815 -0.03618 -2.66547 D21 1.56789 -0.00010 -0.04233 0.00881 -0.03352 1.53437 D22 -0.51699 0.00003 -0.03890 0.00748 -0.03143 -0.54842 D23 3.12123 0.00008 -0.00259 0.00409 0.00150 3.12272 D24 0.00237 -0.00007 -0.00505 -0.00009 -0.00517 -0.00280 D25 -0.03246 -0.00011 0.00565 -0.00205 0.00356 -0.02890 D26 3.13187 -0.00025 0.00318 -0.00624 -0.00310 3.12877 D27 -0.00233 0.00004 0.00951 -0.00357 0.00595 0.00362 D28 3.11210 0.00028 0.00781 0.00392 0.01181 3.12391 D29 -3.13437 0.00019 0.00309 0.00129 0.00430 -3.13006 D30 -0.01994 0.00043 0.00139 0.00878 0.01017 -0.00977 D31 -3.12634 -0.00019 -0.00492 0.00152 -0.00335 -3.12969 D32 0.00361 -0.00037 0.00302 -0.00440 -0.00137 0.00224 D33 2.98478 -0.00006 0.01837 0.00119 0.01944 3.00422 D34 0.19698 -0.00015 -0.02834 -0.00559 -0.03381 0.16317 D35 -0.17948 0.00008 0.02084 0.00537 0.02608 -0.15340 D36 -2.96729 -0.00001 -0.02587 -0.00142 -0.02717 -2.99446 D37 0.00071 0.00004 -0.00117 0.00281 0.00161 0.00232 D38 -3.11896 -0.00009 -0.00354 -0.00122 -0.00480 -3.12376 D39 -0.00090 0.00000 -0.00646 0.00391 -0.00257 -0.00347 D40 -3.10889 -0.00029 -0.00454 -0.00534 -0.00986 -3.11875 D41 0.02702 -0.00030 -0.00500 -0.00922 -0.01421 0.01282 D42 2.96123 0.00019 0.02899 0.00691 0.03605 2.99727 D43 3.14042 -0.00005 -0.00656 -0.00142 -0.00803 3.13239 D44 -0.20856 0.00044 0.02743 0.01471 0.04222 -0.16635 D45 -1.64524 -0.00025 0.06069 -0.00770 0.05306 -1.59218 D46 2.62992 -0.00012 0.06898 -0.01134 0.05758 2.68750 D47 0.43492 -0.00019 0.06642 -0.01029 0.05621 0.49113 D48 0.46053 0.00021 0.07250 -0.00648 0.06601 0.52654 D49 -1.54750 0.00034 0.08080 -0.01012 0.07054 -1.47696 D50 2.54069 0.00027 0.07824 -0.00907 0.06916 2.60986 D51 2.49704 0.00000 0.06240 -0.00762 0.05498 2.55202 D52 0.48901 0.00013 0.07070 -0.01126 0.05950 0.54852 D53 -1.70598 0.00006 0.06814 -0.01021 0.05813 -1.64785 D54 2.09408 -0.00004 -0.10725 0.00672 -0.10054 1.99354 D55 -0.05835 -0.00025 -0.11144 0.00351 -0.10788 -0.16624 D56 -2.11557 -0.00036 -0.11756 0.00396 -0.11361 -2.22918 D57 -0.64860 -0.00013 -0.01166 0.00705 -0.00482 -0.65342 D58 -2.81787 -0.00004 -0.00980 0.00926 -0.00065 -2.81852 D59 1.29217 0.00009 -0.00615 0.01232 0.00615 1.29832 D60 1.39613 -0.00015 -0.01679 0.00936 -0.00753 1.38860 D61 -0.77313 -0.00007 -0.01493 0.01157 -0.00337 -0.77650 D62 -2.94628 0.00007 -0.01127 0.01463 0.00344 -2.94284 D63 -2.74756 0.00001 -0.01546 0.01081 -0.00483 -2.75239 D64 1.36636 0.00010 -0.01360 0.01302 -0.00067 1.36569 D65 -0.80679 0.00023 -0.00995 0.01608 0.00614 -0.80065 D66 -1.40719 0.00043 0.11915 -0.00390 0.11561 -1.29158 D67 2.94061 0.00017 0.12731 -0.00737 0.11956 3.06018 D68 0.80185 0.00019 0.12289 -0.00726 0.11563 0.91748 D69 2.69360 -0.00023 -0.04161 -0.00380 -0.04526 2.64834 D70 0.64356 -0.00025 -0.05461 -0.00511 -0.05948 0.58408 D71 -1.44379 -0.00015 -0.05277 -0.00506 -0.05784 -1.50163 D72 -1.46828 -0.00026 -0.03749 -0.00349 -0.04091 -1.50919 D73 2.76486 -0.00027 -0.05049 -0.00480 -0.05513 2.70973 D74 0.67751 -0.00017 -0.04865 -0.00475 -0.05349 0.62402 D75 0.73985 -0.00020 -0.04377 -0.00574 -0.04954 0.69031 D76 -1.31019 -0.00021 -0.05676 -0.00705 -0.06376 -1.37396 D77 2.88565 -0.00011 -0.05492 -0.00700 -0.06212 2.82352 D78 3.05795 -0.00000 -0.02423 0.02939 0.00536 3.06332 D79 1.05092 0.00010 -0.02717 0.02963 0.00231 1.05323 D80 -1.10273 -0.00013 -0.02505 0.02817 0.00308 -1.09965 D81 -2.48799 0.00028 0.06238 -0.00009 0.06204 -2.42596 D82 0.90271 -0.00033 0.02305 -0.01985 0.00290 0.90561 D83 -0.45373 0.00034 0.07568 0.00239 0.07839 -0.37535 D84 2.93697 -0.00027 0.03635 -0.01737 0.01925 2.95622 D85 1.64331 0.00020 0.06951 0.00125 0.07077 1.71408 D86 -1.24917 -0.00041 0.03018 -0.01851 0.01163 -1.23754 D87 -0.37246 0.00029 0.10508 0.00063 0.10558 -0.26688 D88 -2.49952 -0.00023 0.10321 -0.00145 0.10175 -2.39777 D89 1.70417 0.00005 0.10872 0.00010 0.10892 1.81309 D90 -0.71796 -0.00001 -0.05876 0.02353 -0.03504 -0.75301 D91 -3.02480 0.00054 -0.04420 0.02565 -0.01865 -3.04345 D92 1.16099 0.00077 -0.06752 0.02557 -0.04205 1.11894 D93 2.86975 -0.00155 0.23777 -0.00953 0.22833 3.09808 D94 -1.14803 -0.00250 0.22986 -0.01505 0.21460 -0.93343 D95 0.96278 -0.00087 0.26319 -0.01026 0.25304 1.21583 D96 -1.27666 -0.00048 0.30561 -0.01459 0.29086 -0.98581 D97 2.72165 -0.00076 0.31616 -0.01788 0.29839 3.02004 D98 0.82594 0.00099 0.34705 -0.01690 0.33022 1.15616 D99 3.11323 -0.00160 -0.07338 -0.01029 -0.08362 3.02961 D100 0.81050 -0.00069 -0.05413 -0.01146 -0.06563 0.74487 D101 -1.27954 -0.00105 -0.07567 -0.01270 -0.08839 -1.36793 D102 3.07194 0.00084 -0.03379 0.00468 -0.02892 3.04301 D103 -1.30635 -0.00198 -0.05658 0.00268 -0.05370 -1.36005 D104 0.91365 0.00033 -0.04458 0.00748 -0.03748 0.87617 D105 -1.24501 -0.00215 -0.06698 -0.00311 -0.07005 -1.31506 D106 0.98288 -0.00131 -0.05478 -0.00355 -0.05859 0.92429 D107 -3.10326 0.00013 -0.04990 0.00131 -0.04837 3.13156 Item Value Threshold Converged? Maximum Force 0.007207 0.002500 NO RMS Force 0.000885 0.001667 YES Maximum Displacement 0.837090 0.010000 NO RMS Displacement 0.123830 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363070 0.000000 3 C 7.051640 4.443951 0.000000 4 C 2.670325 2.122603 5.999737 0.000000 5 C 2.307488 3.518962 7.266687 1.410612 0.000000 6 C 2.223993 2.205663 5.235171 1.397173 2.382138 7 C 6.508949 4.082166 1.522718 5.632189 6.932588 8 C 5.963259 4.693629 2.572317 5.757356 6.895449 9 C 4.432624 3.761148 3.225155 4.404086 5.443234 10 C 4.406839 2.554767 3.378126 3.633780 4.877450 11 N 3.539465 4.285858 8.250491 2.419149 1.352617 12 N 1.337692 4.437274 7.712548 2.377681 1.348201 13 N 1.339084 3.525944 5.842084 2.445131 2.816046 14 N 4.031247 1.311480 5.597602 1.382260 2.557896 15 N 3.563946 1.387553 4.102044 2.206146 3.522869 16 O 6.452056 5.426612 3.759249 6.446181 7.552053 17 O 3.997117 4.642021 4.555725 4.762438 5.539958 18 O 11.791162 8.932401 5.618543 10.411173 11.501356 19 O 9.916032 7.382709 4.940624 8.542992 9.480380 20 O 9.390581 5.459193 3.839810 7.371286 8.651961 21 O 11.146938 7.717822 5.588922 9.289050 10.385394 22 O 7.643784 4.491147 3.153422 5.900981 7.008644 23 O 5.697061 2.781509 2.430426 4.472916 5.833381 24 O 7.889601 4.544525 1.447667 6.388535 7.720815 25 O 9.612713 6.508017 3.252109 8.131519 9.325561 26 P 10.596660 7.548946 4.783287 9.029303 10.116867 27 P 8.428879 4.971862 2.632103 6.702674 7.945438 28 H 1.087725 5.397394 7.725997 3.757779 3.270986 29 H 5.422223 1.080104 4.067889 3.178160 4.552808 30 H 7.810044 5.517523 1.095965 6.980614 8.200512 31 H 6.377367 4.052398 1.093759 5.364376 6.546186 32 H 7.436443 4.806270 2.140326 6.497665 7.832099 33 H 6.476683 5.509913 2.678187 6.462468 7.525776 34 H 4.337889 3.686476 2.988073 4.210983 5.195284 35 H 4.567872 3.113106 4.248696 4.018688 5.175974 36 H 3.836372 5.265783 9.107641 3.316323 2.038033 37 H 4.349000 4.095268 8.153660 2.626231 2.047971 38 H 7.410561 6.179273 3.905805 7.337775 8.478583 39 H 3.021489 4.350158 5.097687 4.069527 4.692437 40 H 11.600754 9.043799 5.483257 10.426400 11.485592 41 H 9.178882 6.606424 4.718867 7.700538 8.609231 42 H 9.982558 6.079122 4.647452 7.890126 9.104077 6 7 8 9 10 6 C 0.000000 7 C 4.679257 0.000000 8 C 4.548945 1.545179 0.000000 9 C 3.121260 2.387727 1.536210 0.000000 10 C 2.540725 2.344960 2.374162 1.548090 0.000000 11 N 3.646191 8.021240 8.124131 6.711804 6.046423 12 N 2.680137 7.292348 6.964475 5.438746 5.175208 13 N 1.345552 5.201428 4.657957 3.134947 3.099230 14 N 2.294272 5.344557 5.838730 4.723432 3.664361 15 N 1.379185 3.482626 3.675186 2.522103 1.465771 16 O 5.176066 2.443067 1.415875 2.390982 2.916110 17 O 3.370701 3.646462 2.436926 1.390620 2.492046 18 O 10.112565 7.064334 8.004325 8.655826 8.858612 19 O 8.405192 6.445273 7.287350 7.504822 7.699209 20 O 7.290413 4.742588 6.210031 6.596058 6.001504 21 O 9.292620 6.923147 8.160330 8.542967 8.317213 22 O 5.831410 4.364636 5.439536 5.394213 5.154178 23 O 3.656711 1.439085 2.383309 2.374280 1.416499 24 O 5.874997 2.398043 3.806808 4.396997 4.107290 25 O 7.779382 4.666463 5.781108 6.374400 6.394937 26 P 8.853712 6.238456 7.303899 7.757364 7.782910 27 P 6.461369 3.855247 5.152100 5.495676 5.202640 28 H 3.212252 7.148079 6.398704 4.905909 5.123144 29 H 3.229666 3.790019 4.728475 4.122261 2.832990 30 H 6.141124 2.165754 2.830492 3.782315 4.239193 31 H 4.668800 2.175023 2.862659 3.022384 3.299472 32 H 5.573260 1.096266 2.186386 3.301403 3.109095 33 H 5.258126 2.215201 1.099154 2.191493 3.345097 34 H 3.076597 2.700086 2.145103 1.104928 2.149253 35 H 2.920124 2.972267 2.827131 2.180737 1.096908 36 H 4.418782 8.897420 8.905090 7.448176 6.899792 37 H 3.998312 8.017224 8.308898 6.986402 6.187523 38 H 6.097420 2.717483 1.952118 3.239101 3.748705 39 H 2.698375 4.275172 3.269472 1.918359 2.651014 40 H 10.031708 6.938121 7.714875 8.393808 8.764266 41 H 7.663368 6.162169 7.031151 7.073815 7.160720 42 H 7.930825 5.659025 7.089664 7.411638 6.843335 11 12 13 14 15 11 N 0.000000 12 N 2.324370 0.000000 13 N 4.167729 2.410673 0.000000 14 N 3.070614 3.718661 3.589663 0.000000 15 N 4.624946 4.037647 2.455621 2.261419 0.000000 16 O 8.812791 7.534804 5.151981 6.579598 4.359158 17 O 6.881629 5.209720 2.822181 5.404957 3.268025 18 O 12.095575 12.141746 10.833295 9.718260 9.139324 19 O 9.981651 10.123186 9.129221 7.942147 7.647427 20 O 9.154538 9.577479 8.371225 6.316178 6.093188 21 O 10.766013 11.260602 10.263782 8.348958 8.296618 22 O 7.554752 7.804023 6.777690 5.136339 4.938159 23 O 6.862926 6.334446 4.424318 4.078966 2.327487 24 O 8.544448 8.377347 6.717151 5.680918 4.623654 25 O 10.003159 9.997944 8.574380 7.408731 6.706552 26 P 10.642228 10.845702 9.679659 8.264157 7.892964 27 P 8.582508 8.723856 7.402446 5.868408 5.342200 28 H 4.381161 2.057829 2.060426 5.117992 4.483801 29 H 5.201335 5.514208 4.508771 2.131517 2.146860 30 H 9.216723 8.552089 6.602979 6.654136 5.080146 31 H 7.507274 6.975449 5.263165 5.057216 3.705502 32 H 8.895637 8.224349 6.111331 6.109181 4.320857 33 H 8.757871 7.512716 5.241681 6.599430 4.501614 34 H 6.409146 5.233356 3.165871 4.527078 2.602831 35 H 6.349682 5.386914 3.302201 4.128600 2.095571 36 H 1.009261 2.506487 4.712568 4.069582 5.509459 37 H 1.009039 3.235028 4.770216 2.791969 4.727557 38 H 9.723707 8.489705 6.109275 7.383344 5.204307 39 H 6.043892 4.261194 1.905163 4.903007 2.977385 40 H 12.151175 12.026488 10.644266 9.850032 9.110441 41 H 9.055672 9.304338 8.445160 7.077032 6.957248 42 H 9.497635 10.077990 9.036003 6.797482 6.808186 16 17 18 19 20 16 O 0.000000 17 O 2.702305 0.000000 18 O 9.125847 9.901003 0.000000 19 O 8.605697 8.712653 2.510164 0.000000 20 O 7.144569 7.985027 4.586204 4.291502 0.000000 21 O 9.294354 9.894290 2.593664 2.651749 2.973453 22 O 6.707308 6.705306 4.607683 2.969841 2.646418 23 O 3.053183 3.608843 7.810577 6.901953 4.742452 24 O 4.798727 5.772804 5.066384 4.603627 2.452454 25 O 6.908528 7.698025 2.550838 2.542706 2.566892 26 P 8.493768 9.059059 1.593588 1.600923 3.326436 27 P 6.277541 6.874382 4.088263 3.328191 1.590440 28 H 6.790355 4.190356 12.486342 10.626386 10.310167 29 H 5.454054 5.188563 8.336626 6.984187 4.547849 30 H 3.938114 4.978145 5.203857 4.863046 4.333289 31 H 4.219169 4.330971 5.705068 4.553723 4.121222 32 H 2.537918 4.416908 7.192065 6.930803 4.774783 33 H 2.085264 2.876924 7.618886 6.981140 6.502056 34 H 3.321323 2.077590 8.041523 6.680497 6.291434 35 H 2.819560 2.632156 9.794480 8.746169 6.759009 36 H 9.587932 7.496743 12.858774 10.668503 10.082215 37 H 9.051441 7.336801 11.718313 9.618007 8.633984 38 H 0.969220 3.600910 8.949760 8.696618 7.207838 39 H 3.602687 0.986500 10.362380 8.971299 8.294494 40 H 8.848595 9.570018 0.972566 2.596100 5.138147 41 H 8.376184 8.286692 3.378872 0.987504 4.011490 42 H 8.080346 8.798315 4.308714 4.003558 0.988333 21 22 23 24 25 21 O 0.000000 22 O 3.503992 0.000000 23 O 7.207695 4.341795 0.000000 24 O 4.579280 2.635493 2.848638 0.000000 25 O 2.581097 2.568894 5.290801 2.537847 0.000000 26 P 1.479884 3.141197 6.748976 4.076753 1.648804 27 P 3.139436 1.486535 4.078748 1.588605 1.652096 28 H 12.001067 8.501947 6.469959 8.680298 10.367296 29 H 6.999817 4.022573 2.500898 3.861333 5.876776 30 H 5.671751 3.742360 3.381192 2.068310 3.132248 31 H 5.586789 2.672804 2.684081 2.086266 3.430918 32 H 7.092252 4.968987 2.053159 2.574154 4.849337 33 H 8.105194 5.557716 3.309650 4.061324 5.621242 34 H 7.948724 4.707357 2.748848 4.197764 5.860736 35 H 9.234572 6.167805 2.071933 4.906971 7.307705 36 H 11.570272 8.374131 7.783021 9.458886 10.838557 37 H 10.216210 7.158433 6.816664 8.280247 9.655526 38 H 9.291142 7.002571 3.602263 4.867158 6.846828 39 H 10.191826 6.855692 3.957323 6.234567 8.141169 40 H 3.430559 4.816030 7.802224 5.179528 2.781438 41 H 2.831576 2.271989 6.431341 4.368895 2.763334 42 H 2.251393 2.844425 5.640837 3.330109 2.762899 26 27 28 29 30 26 P 0.000000 27 P 2.791569 0.000000 28 H 11.364447 9.273892 0.000000 29 H 6.945020 4.276880 6.439912 0.000000 30 H 4.667502 3.089682 8.391179 5.163656 0.000000 31 H 4.738848 2.711457 7.059240 3.864888 1.789344 32 H 6.483177 4.158899 8.066910 4.351671 2.506385 33 H 7.086639 5.286353 6.814737 5.556179 2.539258 34 H 7.109310 5.034756 4.851866 4.089369 3.543076 35 H 8.747188 6.109108 5.205727 3.391034 5.042568 36 H 11.420990 9.463928 4.486894 6.197802 10.040499 37 H 10.215947 8.192593 5.268026 4.870024 9.155386 38 H 8.461074 6.394884 7.736638 6.082667 3.867119 39 H 9.418303 7.201964 3.218823 5.071523 5.636732 40 H 2.171486 4.377059 12.227977 8.531902 4.929736 41 H 2.132184 3.016715 9.931914 6.249055 4.853562 42 H 2.989280 2.124761 10.917375 5.200406 5.078052 31 32 33 34 35 31 H 0.000000 32 H 3.062098 0.000000 33 H 2.896330 2.790536 0.000000 34 H 2.434373 3.759856 2.410368 0.000000 35 H 4.322000 3.455084 3.881144 3.047945 0.000000 36 H 8.318790 9.800021 9.489157 7.114623 7.184899 37 H 7.433606 8.851553 8.965180 6.651073 6.548892 38 H 4.546358 2.480686 2.292540 4.053326 3.675890 39 H 4.716070 5.116878 3.742481 2.327206 2.784313 40 H 5.530961 7.115706 7.210535 7.754463 9.710803 41 H 4.194698 6.739040 6.837165 6.218870 8.220735 42 H 4.800416 5.739341 7.324282 7.014242 7.638556 36 37 38 39 40 36 H 0.000000 37 H 1.744359 0.000000 38 H 10.514967 9.924072 0.000000 39 H 6.605926 6.574654 4.533516 0.000000 40 H 12.885604 11.848975 8.655481 10.061775 0.000000 41 H 9.741411 8.666031 8.568881 8.456253 3.528725 42 H 10.394985 8.911922 8.150889 9.063010 4.990053 41 42 41 H 0.000000 42 H 3.738078 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.418976 -0.590186 -1.386298 2 6 0 2.105008 -0.980806 1.424647 3 6 0 -1.141376 1.648194 -0.091286 4 6 0 3.780343 -1.751433 0.373539 5 6 0 4.832716 -2.487112 -0.210512 6 6 0 3.668791 -0.416976 -0.025052 7 6 0 -0.010271 2.408734 0.587574 8 6 0 0.905047 3.177501 -0.391593 9 6 0 1.991797 2.131765 -0.683745 10 6 0 2.135813 1.471502 0.709056 11 7 0 5.067253 -3.781897 0.102689 12 7 0 5.644433 -1.876641 -1.097127 13 7 0 4.463463 0.216330 -0.907055 14 7 0 2.794654 -2.087230 1.282548 15 7 0 2.572492 0.073412 0.653034 16 8 0 1.518339 4.283473 0.245116 17 8 0 3.148685 2.694944 -1.211249 18 8 0 -6.359924 -0.064049 -1.275775 19 8 0 -4.436346 -1.527096 -1.954205 20 8 0 -3.303407 -0.654589 2.092048 21 8 0 -5.508228 -1.796641 0.456228 22 8 0 -2.084484 -1.360353 -0.148410 23 8 0 0.847520 1.496958 1.297379 24 8 0 -1.941040 1.032576 0.946641 25 8 0 -4.079793 0.257383 -0.178296 26 15 0 -5.148554 -0.900023 -0.664829 27 15 0 -2.756905 -0.296068 0.642119 28 1 0 6.098373 -0.142914 -2.108458 29 1 0 1.240002 -0.852700 2.058664 30 1 0 -1.784871 2.335877 -0.651772 31 1 0 -0.756218 0.876026 -0.763387 32 1 0 -0.444549 3.092319 1.326434 33 1 0 0.383300 3.482103 -1.309818 34 1 0 1.551507 1.374274 -1.356960 35 1 0 2.846655 2.040868 1.320392 36 1 0 5.754977 -4.290908 -0.432617 37 1 0 4.397477 -4.287681 0.662816 38 1 0 0.851269 4.976374 0.364667 39 1 0 3.802655 1.960947 -1.293432 40 1 0 -6.115136 0.450100 -2.064200 41 1 0 -3.641552 -2.033780 -1.659691 42 1 0 -3.929701 -1.415321 2.015592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692893 0.0800782 0.0685702 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3067.8597814957 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95526529 A.U. after 16 cycles Convg = 0.2952D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013741218 RMS 0.001344825 Step number 31 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.52D-01 RLast= 8.32D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00261 0.00312 0.00395 0.00570 0.00647 Eigenvalues --- 0.01315 0.01424 0.01905 0.02107 0.02190 Eigenvalues --- 0.02233 0.02342 0.02366 0.02396 0.02619 Eigenvalues --- 0.02896 0.02917 0.03041 0.03290 0.03458 Eigenvalues --- 0.04144 0.04251 0.04545 0.05136 0.05293 Eigenvalues --- 0.05376 0.05423 0.05517 0.05547 0.05637 Eigenvalues --- 0.05752 0.05988 0.06064 0.06405 0.06519 Eigenvalues --- 0.07353 0.07671 0.09190 0.10350 0.11396 Eigenvalues --- 0.11637 0.13723 0.13793 0.13810 0.14346 Eigenvalues --- 0.14726 0.15289 0.15462 0.15850 0.15999 Eigenvalues --- 0.16000 0.16006 0.16011 0.16081 0.16202 Eigenvalues --- 0.16948 0.17320 0.17595 0.18718 0.19020 Eigenvalues --- 0.19400 0.20159 0.20555 0.22084 0.22431 Eigenvalues --- 0.22806 0.23349 0.23725 0.23921 0.24643 Eigenvalues --- 0.25012 0.25017 0.25324 0.26019 0.26185 Eigenvalues --- 0.27580 0.28277 0.30707 0.33967 0.34041 Eigenvalues --- 0.34196 0.34222 0.34313 0.34420 0.35373 Eigenvalues --- 0.37795 0.38820 0.39369 0.39844 0.41381 Eigenvalues --- 0.43178 0.43486 0.44081 0.44655 0.47837 Eigenvalues --- 0.48817 0.50285 0.50992 0.51169 0.51810 Eigenvalues --- 0.52289 0.53155 0.54538 0.55486 0.57146 Eigenvalues --- 0.61137 0.61186 0.62511 0.65178 0.76178 Eigenvalues --- 0.76544 0.77291 0.80722 0.91757 0.93805 Eigenvalues --- 0.99318 0.99445 0.99534 0.99808 1.05620 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.568 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06796982 RMS(Int)= 0.00372625 Iteration 2 RMS(Cart)= 0.00422446 RMS(Int)= 0.00003328 Iteration 3 RMS(Cart)= 0.00003397 RMS(Int)= 0.00001743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52787 -0.00006 0.00000 -0.00024 -0.00024 2.52763 R2 2.53050 0.00010 0.00000 -0.00001 -0.00001 2.53049 R3 2.05550 -0.00011 0.00000 0.00006 0.00006 2.05556 R4 2.47834 0.00011 0.00000 -0.00092 -0.00092 2.47742 R5 2.62210 -0.00016 0.00000 0.00119 0.00120 2.62329 R6 2.04110 -0.00017 0.00000 0.00013 0.00013 2.04123 R7 2.87752 -0.00004 0.00000 -0.00028 -0.00028 2.87724 R8 2.73569 -0.00062 0.00000 0.00067 0.00067 2.73636 R9 2.07107 -0.00004 0.00000 -0.00044 -0.00044 2.07064 R10 2.06691 0.00008 0.00000 0.00041 0.00041 2.06731 R11 2.66567 0.00008 0.00000 -0.00023 -0.00023 2.66544 R12 2.64027 -0.00000 0.00000 0.00010 0.00010 2.64037 R13 2.61209 -0.00023 0.00000 -0.00001 -0.00002 2.61207 R14 2.55608 -0.00024 0.00000 0.00054 0.00054 2.55662 R15 2.54773 -0.00006 0.00000 -0.00030 -0.00030 2.54743 R16 2.54273 0.00017 0.00000 0.00033 0.00033 2.54306 R17 2.60628 -0.00008 0.00000 0.00135 0.00136 2.60764 R18 2.91996 -0.00025 0.00000 -0.00037 -0.00037 2.91960 R19 2.71948 -0.00017 0.00000 -0.00007 -0.00007 2.71941 R20 2.07164 0.00003 0.00000 -0.00005 -0.00005 2.07159 R21 2.90302 -0.00037 0.00000 -0.00087 -0.00087 2.90215 R22 2.67562 -0.00043 0.00000 -0.00040 -0.00040 2.67522 R23 2.07710 0.00016 0.00000 -0.00005 -0.00005 2.07705 R24 2.92547 -0.00033 0.00000 -0.00201 -0.00201 2.92346 R25 2.62789 -0.00068 0.00000 -0.00158 -0.00158 2.62631 R26 2.08801 0.00004 0.00000 -0.00078 -0.00078 2.08723 R27 2.76991 0.00013 0.00000 -0.00147 -0.00147 2.76843 R28 2.67680 -0.00014 0.00000 0.00120 0.00119 2.67799 R29 2.07286 0.00006 0.00000 0.00057 0.00057 2.07342 R30 1.90723 -0.00024 0.00000 0.00022 0.00022 1.90745 R31 1.90681 -0.00023 0.00000 0.00027 0.00027 1.90708 R32 1.83156 0.00018 0.00000 -0.00029 -0.00029 1.83127 R33 1.86421 0.00018 0.00000 -0.00030 -0.00030 1.86392 R34 3.01145 -0.00103 0.00000 -0.00489 -0.00489 3.00655 R35 1.83788 -0.00007 0.00000 0.00041 0.00041 1.83829 R36 3.02531 0.00229 0.00000 -0.00681 -0.00681 3.01850 R37 1.86611 -0.00549 0.00000 0.00405 0.00405 1.87017 R38 3.00550 0.00097 0.00000 -0.00537 -0.00537 3.00012 R39 1.86768 -0.00621 0.00000 0.00498 0.00498 1.87265 R40 2.79658 -0.00217 0.00000 0.00362 0.00362 2.80020 R41 2.80914 -0.00162 0.00000 0.00342 0.00342 2.81256 R42 3.00203 -0.00206 0.00000 -0.00639 -0.00639 2.99564 R43 3.11579 -0.00257 0.00000 0.00156 0.00156 3.11734 R44 3.12201 -0.00131 0.00000 0.00592 0.00592 3.12792 A1 2.24224 -0.00003 0.00000 0.00023 0.00023 2.24247 A2 2.01939 -0.00000 0.00000 -0.00018 -0.00018 2.01921 A3 2.02154 0.00003 0.00000 -0.00006 -0.00006 2.02149 A4 1.98620 0.00000 0.00000 0.00042 0.00043 1.98662 A5 2.19542 -0.00008 0.00000 -0.00028 -0.00028 2.19514 A6 2.10149 0.00008 0.00000 -0.00010 -0.00011 2.10138 A7 1.87872 -0.00001 0.00000 0.00138 0.00138 1.88010 A8 1.92916 0.00000 0.00000 0.00066 0.00066 1.92982 A9 1.94441 0.00000 0.00000 -0.00110 -0.00110 1.94331 A10 1.88511 -0.00009 0.00000 -0.00291 -0.00291 1.88220 A11 1.91226 0.00007 0.00000 0.00092 0.00092 1.91319 A12 1.91291 0.00002 0.00000 0.00099 0.00099 1.91390 A13 2.02591 0.00006 0.00000 0.00107 0.00108 2.02699 A14 2.31527 0.00003 0.00000 -0.00124 -0.00123 2.31404 A15 1.94196 -0.00009 0.00000 0.00021 0.00019 1.94215 A16 2.13261 -0.00002 0.00000 -0.00010 -0.00010 2.13251 A17 2.07751 0.00008 0.00000 0.00016 0.00015 2.07766 A18 2.07296 -0.00005 0.00000 -0.00013 -0.00014 2.07282 A19 2.20110 -0.00020 0.00000 -0.00178 -0.00178 2.19931 A20 1.83673 0.00012 0.00000 -0.00011 -0.00011 1.83662 A21 2.24514 0.00008 0.00000 0.00184 0.00184 2.24698 A22 1.98888 -0.00019 0.00000 -0.00013 -0.00012 1.98876 A23 1.92433 -0.00004 0.00000 -0.00386 -0.00386 1.92047 A24 1.89405 0.00016 0.00000 0.00247 0.00247 1.89652 A25 1.84906 0.00014 0.00000 0.00158 0.00155 1.85061 A26 1.92999 -0.00006 0.00000 -0.00264 -0.00264 1.92736 A27 1.87420 -0.00001 0.00000 0.00265 0.00266 1.87687 A28 1.77306 -0.00016 0.00000 -0.00118 -0.00120 1.77187 A29 1.93933 0.00023 0.00000 -0.00036 -0.00035 1.93898 A30 1.96717 0.00000 0.00000 0.00186 0.00187 1.96903 A31 1.88686 -0.00021 0.00000 0.00031 0.00031 1.88717 A32 1.94504 0.00007 0.00000 0.00002 0.00003 1.94508 A33 1.94423 0.00005 0.00000 -0.00073 -0.00073 1.94350 A34 1.75691 0.00018 0.00000 -0.00046 -0.00050 1.75641 A35 1.96598 -0.00013 0.00000 0.00141 0.00142 1.96740 A36 1.87618 -0.00001 0.00000 0.00026 0.00027 1.87644 A37 2.02263 -0.00013 0.00000 -0.00029 -0.00027 2.02236 A38 1.86800 -0.00007 0.00000 -0.00235 -0.00235 1.86565 A39 1.95846 0.00016 0.00000 0.00117 0.00116 1.95962 A40 1.98246 -0.00016 0.00000 -0.00091 -0.00089 1.98157 A41 1.85605 -0.00007 0.00000 -0.00300 -0.00304 1.85301 A42 1.91806 -0.00015 0.00000 0.00155 0.00155 1.91961 A43 1.87965 0.00009 0.00000 0.00001 0.00002 1.87968 A44 1.90005 0.00017 0.00000 0.00184 0.00183 1.90188 A45 1.92685 0.00013 0.00000 0.00039 0.00040 1.92725 A46 2.06931 0.00002 0.00000 -0.00230 -0.00238 2.06692 A47 2.08663 -0.00004 0.00000 -0.00219 -0.00228 2.08435 A48 2.08740 0.00001 0.00000 -0.00200 -0.00209 2.08531 A49 2.06706 -0.00003 0.00000 -0.00058 -0.00058 2.06649 A50 1.95254 0.00012 0.00000 0.00090 0.00090 1.95344 A51 1.81449 0.00005 0.00000 0.00020 0.00018 1.81467 A52 1.84530 -0.00008 0.00000 -0.00075 -0.00078 1.84453 A53 2.21813 0.00019 0.00000 -0.00423 -0.00427 2.21386 A54 2.20775 -0.00009 0.00000 0.00253 0.00247 2.21022 A55 1.89207 -0.00051 0.00000 -0.00166 -0.00166 1.89041 A56 1.85644 -0.00102 0.00000 -0.00877 -0.00877 1.84767 A57 1.97881 0.00061 0.00000 0.00122 0.00122 1.98004 A58 1.89529 0.00219 0.00000 0.00185 0.00185 1.89715 A59 1.89730 0.00102 0.00000 -0.00246 -0.00246 1.89483 A60 1.92692 -0.00012 0.00000 -0.00131 -0.00139 1.92554 A61 2.09660 -0.00074 0.00000 0.00390 0.00390 2.10050 A62 2.01575 -0.01374 0.00000 -0.03886 -0.03886 1.97689 A63 1.80789 -0.00214 0.00000 -0.00896 -0.00898 1.79891 A64 2.00810 0.00261 0.00000 0.00280 0.00284 2.01094 A65 1.81071 0.00115 0.00000 0.01481 0.01483 1.82555 A66 2.07250 -0.00008 0.00000 0.00888 0.00889 2.08139 A67 1.79697 0.00018 0.00000 0.00677 0.00679 1.80376 A68 1.93832 -0.00175 0.00000 -0.02212 -0.02210 1.91622 A69 2.07014 0.00126 0.00000 0.00635 0.00636 2.07650 A70 1.76221 -0.00319 0.00000 -0.00563 -0.00565 1.75657 A71 1.82667 -0.00136 0.00000 0.00627 0.00628 1.83295 A72 2.05830 0.00254 0.00000 0.00320 0.00322 2.06152 A73 1.91555 -0.00208 0.00000 -0.01898 -0.01897 1.89658 A74 1.79902 0.00275 0.00000 0.01108 0.01109 1.81011 D1 -0.00255 -0.00001 0.00000 -0.00118 -0.00118 -0.00373 D2 -3.13894 -0.00004 0.00000 -0.00027 -0.00027 -3.13921 D3 0.00292 0.00002 0.00000 0.00019 0.00019 0.00311 D4 3.13930 0.00005 0.00000 -0.00072 -0.00072 3.13858 D5 0.00649 0.00040 0.00000 -0.00838 -0.00838 -0.00189 D6 3.13471 0.00004 0.00000 -0.00446 -0.00448 3.13023 D7 -0.01270 -0.00034 0.00000 0.00318 0.00318 -0.00952 D8 -2.99592 -0.00048 0.00000 0.01891 0.01887 -2.97705 D9 3.14147 0.00001 0.00000 -0.00050 -0.00048 3.14099 D10 0.15825 -0.00013 0.00000 0.01523 0.01520 0.17345 D11 -3.09826 0.00019 0.00000 -0.00169 -0.00169 -3.09996 D12 1.10851 0.00016 0.00000 -0.00087 -0.00086 1.10765 D13 -0.93971 0.00010 0.00000 -0.00333 -0.00333 -0.94304 D14 -1.04322 0.00008 0.00000 -0.00401 -0.00402 -1.04724 D15 -3.11963 0.00005 0.00000 -0.00319 -0.00318 -3.12281 D16 1.11534 -0.00001 0.00000 -0.00566 -0.00566 1.10968 D17 1.08809 0.00011 0.00000 -0.00305 -0.00305 1.08503 D18 -0.98832 0.00008 0.00000 -0.00223 -0.00222 -0.99054 D19 -3.03654 0.00002 0.00000 -0.00469 -0.00469 -3.04124 D20 -2.66547 -0.00002 0.00000 0.03248 0.03248 -2.63299 D21 1.53437 0.00002 0.00000 0.03253 0.03253 1.56690 D22 -0.54842 0.00002 0.00000 0.03253 0.03253 -0.51589 D23 3.12272 0.00007 0.00000 -0.00478 -0.00478 3.11795 D24 -0.00280 0.00006 0.00000 0.00059 0.00059 -0.00221 D25 -0.02890 -0.00009 0.00000 0.00156 0.00157 -0.02733 D26 3.12877 -0.00010 0.00000 0.00693 0.00693 3.13570 D27 0.00362 -0.00005 0.00000 -0.00172 -0.00172 0.00189 D28 3.12391 0.00000 0.00000 -0.00388 -0.00388 3.12004 D29 -3.13006 0.00007 0.00000 -0.00671 -0.00673 -3.13679 D30 -0.00977 0.00013 0.00000 -0.00888 -0.00888 -0.01865 D31 -3.12969 -0.00017 0.00000 0.00446 0.00447 -3.12522 D32 0.00224 -0.00032 0.00000 0.01058 0.01058 0.01282 D33 3.00422 -0.00001 0.00000 -0.00939 -0.00938 2.99484 D34 0.16317 0.00002 0.00000 0.01476 0.01474 0.17791 D35 -0.15340 -0.00000 0.00000 -0.01474 -0.01473 -0.16813 D36 -2.99446 0.00003 0.00000 0.00941 0.00939 -2.98506 D37 0.00232 -0.00003 0.00000 0.00069 0.00069 0.00301 D38 -3.12376 -0.00004 0.00000 0.00587 0.00587 -3.11789 D39 -0.00347 0.00002 0.00000 0.00133 0.00133 -0.00214 D40 -3.11875 -0.00005 0.00000 0.00404 0.00403 -3.11472 D41 0.01282 0.00011 0.00000 0.00350 0.00350 0.01632 D42 2.99727 0.00029 0.00000 -0.01290 -0.01294 2.98434 D43 3.13239 0.00016 0.00000 0.00120 0.00121 3.13360 D44 -0.16635 0.00034 0.00000 -0.01520 -0.01523 -0.18157 D45 -1.59218 0.00005 0.00000 -0.00321 -0.00321 -1.59539 D46 2.68750 0.00028 0.00000 -0.00281 -0.00281 2.68469 D47 0.49113 0.00003 0.00000 -0.00301 -0.00301 0.48812 D48 0.52654 -0.00001 0.00000 -0.00703 -0.00703 0.51951 D49 -1.47696 0.00022 0.00000 -0.00663 -0.00663 -1.48359 D50 2.60986 -0.00003 0.00000 -0.00682 -0.00683 2.60303 D51 2.55202 0.00002 0.00000 -0.00434 -0.00435 2.54767 D52 0.54852 0.00026 0.00000 -0.00394 -0.00395 0.54457 D53 -1.64785 0.00001 0.00000 -0.00414 -0.00415 -1.65200 D54 1.99354 -0.00016 0.00000 0.01472 0.01472 2.00826 D55 -0.16624 -0.00000 0.00000 0.01616 0.01616 -0.15008 D56 -2.22918 0.00000 0.00000 0.01711 0.01711 -2.21207 D57 -0.65342 -0.00003 0.00000 -0.00406 -0.00405 -0.65748 D58 -2.81852 0.00008 0.00000 -0.00414 -0.00413 -2.82266 D59 1.29832 -0.00003 0.00000 -0.00675 -0.00675 1.29157 D60 1.38860 0.00006 0.00000 -0.00489 -0.00489 1.38371 D61 -0.77650 0.00018 0.00000 -0.00497 -0.00497 -0.78147 D62 -2.94284 0.00006 0.00000 -0.00758 -0.00759 -2.95043 D63 -2.75239 0.00003 0.00000 -0.00557 -0.00557 -2.75796 D64 1.36569 0.00014 0.00000 -0.00565 -0.00565 1.36004 D65 -0.80065 0.00003 0.00000 -0.00826 -0.00827 -0.80891 D66 -1.29158 -0.00004 0.00000 -0.03340 -0.03341 -1.32499 D67 3.06018 0.00016 0.00000 -0.03200 -0.03199 3.02819 D68 0.91748 0.00018 0.00000 -0.03177 -0.03178 0.88571 D69 2.64834 0.00006 0.00000 0.01139 0.01139 2.65973 D70 0.58408 0.00008 0.00000 0.01385 0.01384 0.59792 D71 -1.50163 0.00005 0.00000 0.01429 0.01429 -1.48734 D72 -1.50919 -0.00005 0.00000 0.01265 0.01265 -1.49654 D73 2.70973 -0.00003 0.00000 0.01510 0.01510 2.72483 D74 0.62402 -0.00006 0.00000 0.01554 0.01555 0.63957 D75 0.69031 0.00001 0.00000 0.01206 0.01207 0.70238 D76 -1.37396 0.00003 0.00000 0.01452 0.01452 -1.35944 D77 2.82352 0.00000 0.00000 0.01496 0.01497 2.83849 D78 3.06332 0.00009 0.00000 0.00552 0.00550 3.06882 D79 1.05323 0.00005 0.00000 0.00529 0.00531 1.05854 D80 -1.09965 0.00011 0.00000 0.00776 0.00776 -1.09189 D81 -2.42596 0.00003 0.00000 -0.01846 -0.01844 -2.44440 D82 0.90561 -0.00015 0.00000 0.00087 0.00088 0.90650 D83 -0.37535 -0.00009 0.00000 -0.02270 -0.02271 -0.39805 D84 2.95622 -0.00026 0.00000 -0.00336 -0.00338 2.95284 D85 1.71408 0.00021 0.00000 -0.02119 -0.02118 1.69289 D86 -1.23754 0.00003 0.00000 -0.00185 -0.00185 -1.23939 D87 -0.26688 -0.00000 0.00000 -0.01876 -0.01874 -0.28562 D88 -2.39777 0.00017 0.00000 -0.01601 -0.01601 -2.41377 D89 1.81309 -0.00015 0.00000 -0.01847 -0.01846 1.79462 D90 -0.75301 0.00035 0.00000 0.04045 0.04047 -0.71253 D91 -3.04345 0.00033 0.00000 0.03411 0.03412 -3.00933 D92 1.11894 0.00020 0.00000 0.04968 0.04965 1.16858 D93 3.09808 -0.00284 0.00000 -0.15331 -0.15332 2.94476 D94 -0.93343 -0.00126 0.00000 -0.15085 -0.15085 -1.08428 D95 1.21583 -0.00345 0.00000 -0.16862 -0.16862 1.04721 D96 -0.98581 -0.00054 0.00000 -0.19990 -0.19990 -1.18571 D97 3.02004 -0.00206 0.00000 -0.20382 -0.20382 2.81622 D98 1.15616 -0.00357 0.00000 -0.21559 -0.21558 0.94058 D99 3.02961 0.00028 0.00000 0.01650 0.01651 3.04612 D100 0.74487 -0.00045 0.00000 0.01060 0.01061 0.75548 D101 -1.36793 -0.00138 0.00000 0.02454 0.02453 -1.34341 D102 3.04301 0.00048 0.00000 0.00778 0.00771 3.05072 D103 -1.36005 -0.00141 0.00000 0.00510 0.00514 -1.35492 D104 0.87617 -0.00242 0.00000 0.00737 0.00740 0.88357 D105 -1.31506 -0.00214 0.00000 0.02922 0.02925 -1.28581 D106 0.92429 -0.00278 0.00000 0.02948 0.02950 0.95379 D107 3.13156 0.00081 0.00000 0.02964 0.02960 -3.12203 Item Value Threshold Converged? Maximum Force 0.013741 0.002500 NO RMS Force 0.001345 0.001667 YES Maximum Displacement 0.441019 0.010000 NO RMS Displacement 0.069299 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363632 0.000000 3 C 7.067042 4.472969 0.000000 4 C 2.669551 2.122367 6.026985 0.000000 5 C 2.306848 3.518355 7.293858 1.410491 0.000000 6 C 2.224813 2.206093 5.252988 1.397224 2.382878 7 C 6.515262 4.093421 1.522571 5.641836 6.942346 8 C 5.966026 4.699448 2.571930 5.762067 6.900831 9 C 4.436707 3.762972 3.225402 4.406979 5.447579 10 C 4.412349 2.551911 3.382223 3.633258 4.878430 11 N 3.539129 4.284501 8.283640 2.419225 1.352904 12 N 1.337564 4.437500 7.734595 2.377548 1.348043 13 N 1.339080 3.527001 5.854039 2.444224 2.815422 14 N 4.030738 1.310993 5.634052 1.382250 2.557083 15 N 3.565777 1.388187 4.116751 2.206668 3.523753 16 O 6.448317 5.421346 3.757907 6.438887 7.545380 17 O 3.990513 4.634541 4.554657 4.752789 5.531573 18 O 11.729211 8.896883 5.659963 10.349815 11.424286 19 O 9.818169 7.275009 4.970679 8.423578 9.352650 20 O 9.404631 5.485424 3.832782 7.399612 8.681962 21 O 11.068951 7.622794 5.541913 9.204303 10.305246 22 O 7.614381 4.459261 3.163304 5.875083 6.985795 23 O 5.700440 2.781160 2.427006 4.472964 5.833829 24 O 7.904551 4.573733 1.448022 6.415044 7.746924 25 O 9.578677 6.502690 3.252876 8.113169 9.301710 26 P 10.526915 7.484884 4.786875 8.956413 10.038418 27 P 8.419539 4.972841 2.632368 6.703835 7.947168 28 H 1.087758 5.398098 7.737180 3.757041 3.270431 29 H 5.423067 1.080173 4.098338 3.177935 4.552007 30 H 7.828388 5.547008 1.095734 7.010583 8.231563 31 H 6.397141 4.091208 1.093974 5.401602 6.582841 32 H 7.438056 4.811750 2.142000 6.501051 7.835556 33 H 6.480507 5.521966 2.678909 6.473178 7.537142 34 H 4.348999 3.693181 2.984936 4.223240 5.209961 35 H 4.580428 3.104148 4.245758 4.016331 5.176947 36 H 3.835005 5.263311 9.136815 3.315138 2.036983 37 H 4.347395 4.092426 8.186869 2.625273 2.047023 38 H 7.404408 6.189844 3.912634 7.339411 8.477799 39 H 3.012259 4.331903 5.088978 4.050153 4.676290 40 H 11.548024 9.030723 5.577499 10.374029 11.409164 41 H 8.978725 6.399945 4.600264 7.496154 8.410574 42 H 10.096955 6.218391 4.629433 8.042337 9.264982 6 7 8 9 10 6 C 0.000000 7 C 4.685333 0.000000 8 C 4.550499 1.544984 0.000000 9 C 3.122046 2.386055 1.535752 0.000000 10 C 2.542239 2.344316 2.372499 1.547028 0.000000 11 N 3.646925 8.032917 8.131340 6.717377 6.046031 12 N 2.681481 7.300920 6.969227 5.443779 5.179027 13 N 1.345728 5.206468 4.659140 3.137275 3.105391 14 N 2.294453 5.358030 5.846544 4.727802 3.661379 15 N 1.379905 3.487379 3.675520 2.519823 1.464992 16 O 5.169300 2.442439 1.415665 2.390709 2.911397 17 O 3.360074 3.645617 2.437002 1.389782 2.490222 18 O 10.066149 7.123418 8.068198 8.667660 8.861398 19 O 8.307086 6.460004 7.321216 7.486627 7.645014 20 O 7.305176 4.730887 6.199507 6.586355 5.994683 21 O 9.206107 6.859390 8.111490 8.474535 8.225177 22 O 5.798082 4.350251 5.430224 5.368167 5.113893 23 O 3.657823 1.439047 2.384513 2.371209 1.417132 24 O 5.892294 2.399413 3.807671 4.396619 4.110998 25 O 7.755088 4.677430 5.786553 6.355667 6.381080 26 P 8.787350 6.239484 7.313478 7.730375 7.739480 27 P 6.452801 3.846815 5.145606 5.479107 5.183035 28 H 3.212915 7.152984 6.400417 4.909814 5.129809 29 H 3.230245 3.802443 4.735291 4.123802 2.829354 30 H 6.160773 2.165925 2.832363 3.785965 4.243721 31 H 4.693212 2.174273 2.860069 3.021752 3.306581 32 H 5.574165 1.096238 2.184279 3.297631 3.104087 33 H 5.262607 2.216329 1.099128 2.191093 3.344457 34 H 3.083952 2.694475 2.144604 1.104515 2.146243 35 H 2.924311 2.963714 2.818863 2.181157 1.097209 36 H 4.418378 8.907066 8.910799 7.452405 6.899271 37 H 3.997556 8.027961 8.315121 6.989893 6.184763 38 H 6.096372 2.731284 1.950712 3.236647 3.754331 39 H 2.678416 4.267910 3.265276 1.911488 2.644405 40 H 10.003584 7.058769 7.839767 8.449042 8.810841 41 H 7.454653 6.019336 6.897919 6.901788 6.963103 42 H 8.045052 5.649682 7.081485 7.437735 6.893032 11 12 13 14 15 11 N 0.000000 12 N 2.324386 0.000000 13 N 4.167331 2.410688 0.000000 14 N 3.069220 3.718188 3.589485 0.000000 15 N 4.625503 4.039438 2.457517 2.261868 0.000000 16 O 8.805264 7.529972 5.148275 6.572454 4.353192 17 O 6.873836 5.202934 2.813536 5.396784 3.258493 18 O 12.009787 12.065395 10.787833 9.668773 9.107704 19 O 9.843211 10.006533 9.043749 7.823514 7.555643 20 O 9.194316 9.600567 8.380050 6.356243 6.101917 21 O 10.691348 11.183153 10.182632 8.265654 8.201579 22 O 7.540400 7.778922 6.744587 5.119098 4.897362 23 O 6.862489 6.336708 4.428269 4.078503 2.327379 24 O 8.576427 8.398399 6.729180 5.717295 4.638197 25 O 9.985601 9.966877 8.543171 7.406936 6.686667 26 P 10.562437 10.769068 9.616429 8.198717 7.830044 27 P 8.592226 8.720510 7.389960 5.880883 5.328972 28 H 4.380931 2.057631 2.060413 5.117531 4.485659 29 H 5.199437 5.514401 4.510337 2.130981 2.147424 30 H 9.254841 8.577957 6.616933 6.692931 5.095424 31 H 7.551885 7.004455 5.278329 5.106473 3.725817 32 H 8.900124 8.227305 6.112259 6.115383 4.321352 33 H 8.773396 7.521198 5.242657 6.615939 4.504488 34 H 6.426975 5.247625 3.173025 4.541724 2.602135 35 H 6.346308 5.394532 3.316517 4.117555 2.096450 36 H 1.009379 2.505336 4.711035 4.067395 5.508817 37 H 1.009181 3.233881 4.768474 2.789951 4.726342 38 H 9.724046 8.485789 6.104334 7.390594 5.208959 39 H 6.028095 4.249707 1.890718 4.883772 2.958610 40 H 12.058946 11.951358 10.617196 9.811817 9.106563 41 H 8.870377 9.106398 8.241545 6.882878 6.744271 42 H 9.684566 10.219934 9.132426 6.972197 6.905492 16 17 18 19 20 16 O 0.000000 17 O 2.705594 0.000000 18 O 9.216072 9.913398 0.000000 19 O 8.647095 8.696012 2.496421 0.000000 20 O 7.131020 7.974558 4.566704 4.230694 0.000000 21 O 9.242233 9.827626 2.595375 2.657173 2.858576 22 O 6.693187 6.676771 4.560852 2.895595 2.650452 23 O 3.057979 3.608579 7.821383 6.847181 4.725997 24 O 4.799290 5.771913 5.100138 4.603139 2.441939 25 O 6.926391 7.677173 2.564243 2.547417 2.573379 26 P 8.513311 9.032496 1.590999 1.597319 3.275732 27 P 6.270633 6.856689 4.081637 3.294864 1.587596 28 H 6.787897 4.185522 12.424360 10.536499 10.320117 29 H 5.450546 5.182839 8.313822 6.880659 4.575708 30 H 3.937404 4.980532 5.289415 4.960052 4.324795 31 H 4.216534 4.327347 5.692711 4.547611 4.120935 32 H 2.533457 4.414304 7.293162 6.970414 4.763728 33 H 2.084553 2.874735 7.696856 7.052510 6.494991 34 H 3.321403 2.077333 8.022911 6.649547 6.278541 35 H 2.805518 2.636490 9.807025 8.693160 6.745426 36 H 9.580503 7.488458 12.758142 10.521303 10.118066 37 H 9.043030 7.327472 11.625653 9.466406 8.676335 38 H 0.969065 3.594168 9.076406 8.771009 7.212079 39 H 3.605043 0.986343 10.338485 8.915077 8.275759 40 H 9.010242 9.625094 0.972783 2.566754 5.151218 41 H 8.244068 8.114672 3.361972 0.989649 3.917012 42 H 8.063656 8.825156 4.133416 3.899130 0.990966 21 22 23 24 25 21 O 0.000000 22 O 3.456459 0.000000 23 O 7.104537 4.291830 0.000000 24 O 4.507516 2.636635 2.845644 0.000000 25 O 2.563660 2.555749 5.279520 2.548847 0.000000 26 P 1.481801 3.091665 6.704593 4.065923 1.649628 27 P 3.071726 1.488344 4.050595 1.585222 1.655226 28 H 11.925868 8.472118 6.474021 8.691534 10.328627 29 H 6.898824 3.989467 2.500153 3.893893 5.881783 30 H 5.658948 3.776115 3.378811 2.066318 3.151424 31 H 5.536589 2.681749 2.679873 2.087398 3.398663 32 H 7.036599 4.961278 2.055058 2.579459 4.886655 33 H 8.081759 5.566047 3.309921 4.063482 5.629553 34 H 7.881263 4.680986 2.735965 4.191704 5.823717 35 H 9.134130 6.123475 2.072995 4.904214 7.296376 36 H 11.494031 8.355898 7.781368 9.486726 10.812108 37 H 10.136940 7.142712 6.813766 8.312667 9.639054 38 H 9.264456 7.007319 3.624615 4.883113 6.887514 39 H 10.104497 6.808541 3.949223 6.225078 8.100461 40 H 3.431420 4.774717 7.863626 5.265198 2.821303 41 H 2.894790 2.117282 6.233207 4.244617 2.686888 42 H 2.044725 2.923149 5.665834 3.302296 2.665851 26 27 28 29 30 26 P 0.000000 27 P 2.760126 0.000000 28 H 11.296272 9.261665 0.000000 29 H 6.885707 4.279983 6.440997 0.000000 30 H 4.713279 3.103055 8.405074 5.193630 0.000000 31 H 4.711568 2.706621 7.072908 3.903854 1.789954 32 H 6.509118 4.158935 8.067793 4.359260 2.506617 33 H 7.116781 5.288451 6.815544 5.569562 2.543843 34 H 7.067854 5.013008 4.861372 4.093229 3.546685 35 H 8.704680 6.085130 5.221796 3.379278 5.038281 36 H 11.333021 9.468865 4.485772 6.194752 10.075073 37 H 10.130329 8.202871 5.266563 4.866512 9.193618 38 H 8.510210 6.406796 7.727459 6.099021 3.868958 39 H 9.362836 7.170421 3.216038 5.054986 5.632355 40 H 2.170087 4.399705 12.175037 8.537117 5.081621 41 H 2.131759 2.898682 9.736085 6.048733 4.793876 42 H 2.834640 2.122337 11.020337 5.338271 5.026135 31 32 33 34 35 31 H 0.000000 32 H 3.063110 0.000000 33 H 2.892805 2.791279 0.000000 34 H 2.429739 3.753910 2.412697 0.000000 35 H 4.324813 3.438413 3.873843 3.048180 0.000000 36 H 8.358003 9.803216 9.502295 7.129914 7.183956 37 H 7.478632 8.855589 8.980353 6.665655 6.542347 38 H 4.547451 2.499246 2.280014 4.049832 3.672651 39 H 4.704375 5.109052 3.736357 2.317258 2.792471 40 H 5.549932 7.290504 7.350235 7.767074 9.773848 41 H 4.049331 6.619158 6.738541 6.043458 8.021765 42 H 4.814928 5.710164 7.303529 7.042386 7.680262 36 37 38 39 40 36 H 0.000000 37 H 1.743522 0.000000 38 H 10.513399 9.926279 0.000000 39 H 6.590623 6.555925 4.528169 0.000000 40 H 12.773323 11.748155 8.859732 10.071795 0.000000 41 H 9.554905 8.480162 8.466154 8.255292 3.472353 42 H 10.578417 9.109850 8.131277 9.098099 4.845746 41 42 41 H 0.000000 42 H 3.691222 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.394490 -0.636134 -1.386038 2 6 0 2.083736 -0.968561 1.437024 3 6 0 -1.151156 1.703881 -0.112488 4 6 0 3.754317 -1.760721 0.394872 5 6 0 4.801178 -2.511034 -0.180104 6 6 0 3.647141 -0.432102 -0.024079 7 6 0 -0.005592 2.442132 0.566403 8 6 0 0.924204 3.193040 -0.412675 9 6 0 1.991871 2.127224 -0.700179 10 6 0 2.125054 1.472825 0.695284 11 7 0 5.033407 -3.800388 0.157513 12 7 0 5.613816 -1.919177 -1.078182 13 7 0 4.444177 0.182603 -0.917307 14 7 0 2.774125 -2.076545 1.316877 15 7 0 2.551448 0.072116 0.646265 16 8 0 1.555765 4.288762 0.223431 17 8 0 3.157975 2.665127 -1.231551 18 8 0 -6.327111 -0.214313 -1.363565 19 8 0 -4.357841 -1.661843 -1.872237 20 8 0 -3.347216 -0.544578 2.081132 21 8 0 -5.448639 -1.732097 0.549702 22 8 0 -2.081924 -1.319388 -0.115138 23 8 0 0.831730 1.509455 1.273413 24 8 0 -1.962681 1.100854 0.924118 25 8 0 -4.072097 0.278654 -0.246768 26 15 0 -5.102582 -0.942867 -0.655741 27 15 0 -2.768753 -0.233332 0.635806 28 1 0 6.074397 -0.203601 -2.116694 29 1 0 1.219663 -0.828470 2.069895 30 1 0 -1.783847 2.403894 -0.669549 31 1 0 -0.779812 0.926711 -0.786942 32 1 0 -0.424069 3.135875 1.304871 33 1 0 0.410834 3.506002 -1.332776 34 1 0 1.537275 1.372671 -1.366473 35 1 0 2.835213 2.040550 1.309474 36 1 0 5.711158 -4.322691 -0.377929 37 1 0 4.357497 -4.294917 0.720570 38 1 0 0.907726 5.003683 0.312980 39 1 0 3.790165 1.912255 -1.311499 40 1 0 -6.093632 0.198006 -2.213146 41 1 0 -3.479726 -1.991401 -1.556467 42 1 0 -4.106772 -1.174210 1.988124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2672961 0.0808714 0.0690191 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3073.8468571615 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95751345 A.U. after 12 cycles Convg = 0.7358D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005209973 RMS 0.000689104 Step number 32 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 4.79D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00263 0.00295 0.00382 0.00554 0.00571 Eigenvalues --- 0.01292 0.01416 0.01901 0.02107 0.02191 Eigenvalues --- 0.02233 0.02342 0.02367 0.02398 0.02616 Eigenvalues --- 0.02896 0.02926 0.03054 0.03300 0.03445 Eigenvalues --- 0.04071 0.04198 0.04481 0.05118 0.05247 Eigenvalues --- 0.05301 0.05381 0.05430 0.05528 0.05565 Eigenvalues --- 0.05661 0.05988 0.06089 0.06475 0.06614 Eigenvalues --- 0.07364 0.07674 0.09141 0.10286 0.11210 Eigenvalues --- 0.11641 0.13655 0.13802 0.13809 0.14403 Eigenvalues --- 0.14897 0.15227 0.15584 0.15981 0.15999 Eigenvalues --- 0.16000 0.16005 0.16012 0.16080 0.16263 Eigenvalues --- 0.16960 0.17158 0.17376 0.18758 0.19002 Eigenvalues --- 0.19821 0.20309 0.21741 0.22045 0.22286 Eigenvalues --- 0.22699 0.23616 0.23918 0.24542 0.24989 Eigenvalues --- 0.25016 0.25272 0.25945 0.26119 0.26465 Eigenvalues --- 0.27902 0.28313 0.30679 0.31950 0.33992 Eigenvalues --- 0.34043 0.34202 0.34237 0.34315 0.34452 Eigenvalues --- 0.37811 0.38823 0.39351 0.39860 0.41339 Eigenvalues --- 0.43179 0.43566 0.44076 0.44654 0.48082 Eigenvalues --- 0.48667 0.50295 0.50995 0.51169 0.51836 Eigenvalues --- 0.52232 0.53159 0.54532 0.55502 0.57123 Eigenvalues --- 0.61117 0.61145 0.62487 0.65176 0.73338 Eigenvalues --- 0.76165 0.76617 0.78921 0.91342 0.93708 Eigenvalues --- 0.99157 0.99422 0.99515 0.99814 1.03077 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.165 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.66236 -0.83301 0.14722 -0.56335 -0.06199 DIIS coeff's: 0.68303 -0.18605 0.20380 -0.85909 0.77972 DIIS coeff's: 0.02734 Cosine: 0.112 > 0.000 Length: 1.607 GDIIS step was calculated using 11 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.03041702 RMS(Int)= 0.00021703 Iteration 2 RMS(Cart)= 0.00029185 RMS(Int)= 0.00016097 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52763 -0.00001 -0.00009 0.00028 0.00019 2.52782 R2 2.53049 0.00003 0.00015 -0.00005 0.00010 2.53060 R3 2.05556 -0.00014 0.00016 -0.00009 0.00007 2.05563 R4 2.47742 0.00029 0.00035 0.00026 0.00061 2.47803 R5 2.62329 -0.00021 0.00028 -0.00058 -0.00029 2.62300 R6 2.04123 -0.00019 0.00013 -0.00023 -0.00010 2.04113 R7 2.87724 0.00001 -0.00025 0.00054 0.00029 2.87753 R8 2.73636 -0.00037 -0.00127 0.00072 -0.00055 2.73581 R9 2.07064 0.00001 0.00024 -0.00019 0.00005 2.07069 R10 2.06731 -0.00006 0.00004 -0.00011 -0.00007 2.06725 R11 2.66544 0.00006 -0.00001 0.00010 0.00009 2.66554 R12 2.64037 -0.00006 -0.00060 -0.00019 -0.00080 2.63958 R13 2.61207 -0.00029 0.00064 -0.00032 0.00031 2.61239 R14 2.55662 -0.00019 0.00023 -0.00031 -0.00008 2.55653 R15 2.54743 0.00012 0.00010 0.00029 0.00038 2.54782 R16 2.54306 -0.00019 -0.00052 0.00029 -0.00022 2.54284 R17 2.60764 -0.00051 -0.00028 -0.00085 -0.00113 2.60651 R18 2.91960 0.00012 -0.00041 0.00067 0.00025 2.91985 R19 2.71941 -0.00012 -0.00084 -0.00031 -0.00103 2.71838 R20 2.07159 0.00003 0.00019 0.00005 0.00024 2.07183 R21 2.90215 -0.00011 -0.00010 0.00182 0.00161 2.90376 R22 2.67522 -0.00007 -0.00015 -0.00025 -0.00040 2.67482 R23 2.07705 0.00009 0.00024 0.00034 0.00058 2.07764 R24 2.92346 0.00039 -0.00017 0.00161 0.00137 2.92483 R25 2.62631 0.00067 0.00084 0.00172 0.00257 2.62888 R26 2.08723 0.00037 0.00042 0.00000 0.00042 2.08765 R27 2.76843 0.00063 -0.00003 0.00061 0.00057 2.76901 R28 2.67799 -0.00020 -0.00094 -0.00069 -0.00155 2.67644 R29 2.07342 -0.00011 0.00017 -0.00007 0.00010 2.07353 R30 1.90745 -0.00025 0.00025 -0.00033 -0.00009 1.90736 R31 1.90708 -0.00023 0.00023 -0.00027 -0.00004 1.90703 R32 1.83127 0.00026 0.00043 0.00020 0.00063 1.83190 R33 1.86392 0.00087 0.00135 0.00026 0.00161 1.86553 R34 3.00655 0.00009 -0.00000 -0.00039 -0.00039 3.00616 R35 1.83829 -0.00046 0.00049 -0.00054 -0.00005 1.83824 R36 3.01850 0.00217 0.00087 0.00194 0.00282 3.02131 R37 1.87017 -0.00364 -0.00223 -0.00187 -0.00410 1.86606 R38 3.00012 0.00026 0.00014 0.00031 0.00046 3.00058 R39 1.87265 -0.00380 -0.00368 0.00028 -0.00340 1.86925 R40 2.80020 -0.00126 -0.00104 -0.00020 -0.00125 2.79895 R41 2.81256 -0.00106 -0.00018 -0.00095 -0.00113 2.81143 R42 2.99564 0.00021 -0.00036 0.00154 0.00118 2.99682 R43 3.11734 -0.00115 0.00163 -0.00087 0.00076 3.11811 R44 3.12792 0.00032 0.00089 0.00256 0.00345 3.13138 A1 2.24247 -0.00016 -0.00065 -0.00032 -0.00098 2.24149 A2 2.01921 0.00012 0.00032 0.00021 0.00054 2.01975 A3 2.02149 0.00005 0.00032 0.00011 0.00044 2.02192 A4 1.98662 0.00005 0.00012 -0.00058 -0.00044 1.98619 A5 2.19514 -0.00008 0.00017 -0.00015 0.00002 2.19516 A6 2.10138 0.00002 -0.00033 0.00074 0.00041 2.10180 A7 1.88010 -0.00000 0.00035 0.00065 0.00099 1.88109 A8 1.92982 -0.00002 0.00059 -0.00230 -0.00170 1.92812 A9 1.94331 0.00001 -0.00084 0.00230 0.00145 1.94477 A10 1.88220 -0.00007 0.00190 -0.00343 -0.00153 1.88067 A11 1.91319 0.00008 -0.00109 0.00288 0.00179 1.91497 A12 1.91390 -0.00001 -0.00082 -0.00021 -0.00103 1.91287 A13 2.02699 -0.00006 -0.00081 -0.00039 -0.00121 2.02578 A14 2.31404 0.00014 0.00138 0.00054 0.00189 2.31593 A15 1.94215 -0.00009 -0.00049 -0.00016 -0.00069 1.94146 A16 2.13251 -0.00004 0.00020 -0.00036 -0.00016 2.13235 A17 2.07766 0.00000 0.00010 -0.00010 0.00001 2.07767 A18 2.07282 0.00004 -0.00032 0.00048 0.00015 2.07297 A19 2.19931 0.00003 0.00113 0.00067 0.00180 2.20112 A20 1.83662 0.00027 0.00099 -0.00002 0.00097 1.83759 A21 2.24698 -0.00030 -0.00217 -0.00058 -0.00275 2.24423 A22 1.98876 -0.00010 -0.00082 0.00151 0.00041 1.98916 A23 1.92047 0.00030 -0.00058 0.00396 0.00309 1.92356 A24 1.89652 -0.00009 0.00085 -0.00344 -0.00246 1.89406 A25 1.85061 -0.00011 -0.00144 0.00050 -0.00026 1.85036 A26 1.92736 0.00008 0.00075 0.00026 0.00094 1.92829 A27 1.87687 -0.00008 0.00130 -0.00287 -0.00174 1.87513 A28 1.77187 0.00014 -0.00104 0.00192 0.00139 1.77325 A29 1.93898 0.00016 0.00177 -0.00076 0.00097 1.93995 A30 1.96903 -0.00020 -0.00236 0.00091 -0.00167 1.96736 A31 1.88717 -0.00031 -0.00065 0.00000 -0.00081 1.88636 A32 1.94508 0.00003 -0.00002 0.00043 0.00025 1.94533 A33 1.94350 0.00016 0.00205 -0.00215 0.00001 1.94350 A34 1.75641 -0.00015 -0.00166 0.00054 -0.00069 1.75571 A35 1.96740 -0.00032 0.00055 -0.00102 -0.00071 1.96669 A36 1.87644 -0.00005 -0.00192 0.00052 -0.00144 1.87500 A37 2.02236 0.00040 0.00014 0.00069 0.00063 2.02298 A38 1.86565 -0.00004 0.00373 -0.00082 0.00297 1.86862 A39 1.95962 0.00013 -0.00101 0.00013 -0.00075 1.95887 A40 1.98157 0.00066 0.00145 0.00017 0.00147 1.98304 A41 1.85301 0.00003 -0.00104 0.00317 0.00271 1.85572 A42 1.91961 -0.00044 -0.00128 -0.00176 -0.00313 1.91648 A43 1.87968 -0.00047 -0.00012 0.00077 0.00026 1.87994 A44 1.90188 0.00006 -0.00038 0.00010 -0.00013 1.90176 A45 1.92725 0.00015 0.00141 -0.00245 -0.00113 1.92613 A46 2.06692 0.00006 -0.00037 0.00061 0.00043 2.06735 A47 2.08435 -0.00003 -0.00048 0.00018 -0.00010 2.08425 A48 2.08531 -0.00003 -0.00046 0.00035 0.00009 2.08541 A49 2.06649 0.00003 0.00043 0.00038 0.00081 2.06730 A50 1.95344 0.00016 -0.00019 -0.00024 -0.00043 1.95301 A51 1.81467 -0.00011 -0.00006 0.00024 0.00019 1.81486 A52 1.84453 -0.00011 -0.00058 0.00058 0.00001 1.84453 A53 2.21386 0.00010 0.00301 0.00250 0.00551 2.21936 A54 2.21022 0.00005 -0.00243 -0.00220 -0.00461 2.20560 A55 1.89041 -0.00005 -0.00115 -0.00027 -0.00142 1.88899 A56 1.84767 0.00185 0.00398 0.00509 0.00908 1.85675 A57 1.98004 -0.00020 0.00222 -0.00438 -0.00216 1.97788 A58 1.89715 -0.00001 -0.00318 0.01503 0.01185 1.90900 A59 1.89483 -0.00054 -0.00099 -0.00090 -0.00189 1.89295 A60 1.92554 0.00013 -0.00150 0.00055 0.00065 1.92619 A61 2.10050 -0.00045 -0.00030 -0.00118 -0.00148 2.09902 A62 1.97689 -0.00521 -0.00291 0.00548 0.00257 1.97946 A63 1.79891 0.00104 0.00629 -0.00412 0.00230 1.80121 A64 2.01094 0.00026 -0.00211 0.00083 -0.00122 2.00972 A65 1.82555 0.00006 -0.00584 -0.00046 -0.00627 1.81927 A66 2.08139 -0.00056 -0.00248 -0.00050 -0.00294 2.07845 A67 1.80376 -0.00113 -0.00148 0.00516 0.00371 1.80747 A68 1.91622 0.00027 0.00469 -0.00053 0.00417 1.92039 A69 2.07650 0.00073 0.00049 0.00206 0.00265 2.07915 A70 1.75657 0.00025 0.00092 0.00467 0.00574 1.76230 A71 1.83295 -0.00209 -0.00308 -0.00314 -0.00608 1.82687 A72 2.06152 0.00039 -0.00106 0.00156 0.00053 2.06204 A73 1.89658 -0.00056 0.00294 -0.00351 -0.00058 1.89600 A74 1.81011 0.00112 -0.00155 -0.00245 -0.00378 1.80634 D1 -0.00373 0.00003 0.00060 -0.00047 0.00012 -0.00361 D2 -3.13921 -0.00008 -0.00038 0.00154 0.00115 -3.13806 D3 0.00311 -0.00000 0.00028 -0.00030 -0.00002 0.00309 D4 3.13858 0.00011 0.00126 -0.00231 -0.00106 3.13753 D5 -0.00189 0.00090 -0.00014 0.00354 0.00342 0.00153 D6 3.13023 0.00021 -0.00109 0.00418 0.00309 3.13332 D7 -0.00952 -0.00061 -0.00041 -0.00111 -0.00154 -0.01105 D8 -2.97705 -0.00081 -0.00031 -0.00606 -0.00633 -2.98338 D9 3.14099 0.00004 0.00052 -0.00171 -0.00122 3.13977 D10 0.17345 -0.00016 0.00062 -0.00666 -0.00601 0.16744 D11 -3.09996 0.00017 0.00287 0.00512 0.00819 -3.09177 D12 1.10765 0.00016 0.00558 0.00068 0.00605 1.11370 D13 -0.94304 0.00014 0.00391 0.00391 0.00783 -0.93521 D14 -1.04724 0.00007 0.00569 0.00009 0.00599 -1.04125 D15 -3.12281 0.00006 0.00841 -0.00435 0.00384 -3.11897 D16 1.10968 0.00004 0.00674 -0.00112 0.00563 1.11531 D17 1.08503 0.00006 0.00448 -0.00020 0.00448 1.08951 D18 -0.99054 0.00005 0.00719 -0.00464 0.00234 -0.98820 D19 -3.04124 0.00003 0.00552 -0.00141 0.00412 -3.03712 D20 -2.63299 -0.00015 -0.01051 -0.00436 -0.01488 -2.64787 D21 1.56690 -0.00008 -0.01246 -0.00011 -0.01257 1.55433 D22 -0.51589 -0.00008 -0.01197 0.00052 -0.01144 -0.52733 D23 3.11795 0.00021 -0.00047 0.00062 0.00016 3.11810 D24 -0.00221 0.00001 0.00066 -0.00058 0.00009 -0.00211 D25 -0.02733 -0.00022 -0.00234 -0.00062 -0.00293 -0.03026 D26 3.13570 -0.00042 -0.00122 -0.00181 -0.00299 3.13271 D27 0.00189 0.00002 0.00026 -0.00023 0.00001 0.00190 D28 3.12004 0.00016 -0.00234 0.00316 0.00080 3.12084 D29 -3.13679 0.00036 0.00168 0.00074 0.00244 -3.13435 D30 -0.01865 0.00050 -0.00093 0.00413 0.00323 -0.01541 D31 -3.12522 -0.00044 0.00246 -0.00352 -0.00110 -3.12632 D32 0.01282 -0.00085 0.00065 -0.00471 -0.00408 0.00874 D33 2.99484 -0.00007 -0.00086 0.00074 -0.00014 2.99471 D34 0.17791 -0.00010 0.00156 -0.00317 -0.00157 0.17634 D35 -0.16813 0.00013 -0.00197 0.00193 -0.00008 -0.16821 D36 -2.98506 0.00010 0.00045 -0.00198 -0.00151 -2.98657 D37 0.00301 -0.00004 -0.00105 0.00090 -0.00015 0.00286 D38 -3.11789 -0.00023 0.00003 -0.00025 -0.00020 -3.11809 D39 -0.00214 -0.00003 -0.00071 0.00064 -0.00005 -0.00219 D40 -3.11472 -0.00021 0.00242 -0.00357 -0.00110 -3.11582 D41 0.01632 0.00004 0.00079 -0.00184 -0.00106 0.01526 D42 2.98434 0.00024 0.00127 0.00372 0.00500 2.98934 D43 3.13360 0.00019 -0.00182 0.00170 -0.00015 3.13344 D44 -0.18157 0.00040 -0.00134 0.00726 0.00591 -0.17567 D45 -1.59539 -0.00015 0.00501 -0.00777 -0.00274 -1.59813 D46 2.68469 0.00006 0.00558 -0.00846 -0.00292 2.68177 D47 0.48812 -0.00013 0.00325 -0.00568 -0.00240 0.48572 D48 0.51951 0.00008 0.00282 -0.00156 0.00120 0.52071 D49 -1.48359 0.00029 0.00338 -0.00226 0.00101 -1.48258 D50 2.60303 0.00011 0.00105 0.00052 0.00154 2.60456 D51 2.54767 -0.00003 0.00394 -0.00454 -0.00052 2.54715 D52 0.54457 0.00018 0.00450 -0.00524 -0.00070 0.54387 D53 -1.65200 0.00000 0.00217 -0.00246 -0.00018 -1.65218 D54 2.00826 -0.00009 -0.00321 -0.00057 -0.00378 2.00448 D55 -0.15008 -0.00008 -0.00100 -0.00504 -0.00593 -0.15601 D56 -2.21207 -0.00009 -0.00181 -0.00418 -0.00603 -2.21811 D57 -0.65748 0.00007 -0.00309 0.00755 0.00425 -0.65323 D58 -2.82266 -0.00015 -0.00250 0.00690 0.00430 -2.81836 D59 1.29157 -0.00006 -0.00024 0.00704 0.00676 1.29833 D60 1.38371 0.00020 -0.00182 0.00760 0.00568 1.38938 D61 -0.78147 -0.00002 -0.00123 0.00694 0.00573 -0.77575 D62 -2.95043 0.00007 0.00103 0.00709 0.00818 -2.94224 D63 -2.75796 0.00021 0.00029 0.00518 0.00530 -2.75267 D64 1.36004 -0.00000 0.00087 0.00453 0.00534 1.36539 D65 -0.80891 0.00008 0.00314 0.00467 0.00780 -0.80111 D66 -1.32499 0.00020 0.01939 0.01269 0.03233 -1.29266 D67 3.02819 0.00011 0.02008 0.01080 0.03064 3.05883 D68 0.88571 0.00018 0.01924 0.01164 0.03087 0.91658 D69 2.65973 -0.00032 0.00253 -0.00742 -0.00474 2.65499 D70 0.59792 -0.00014 0.00267 -0.01052 -0.00766 0.59026 D71 -1.48734 -0.00010 0.00224 -0.00849 -0.00621 -1.49354 D72 -1.49654 -0.00062 0.00210 -0.00794 -0.00576 -1.50231 D73 2.72483 -0.00043 0.00224 -0.01104 -0.00868 2.71615 D74 0.63957 -0.00039 0.00182 -0.00901 -0.00722 0.63235 D75 0.70238 -0.00019 0.00411 -0.00795 -0.00386 0.69852 D76 -1.35944 -0.00001 0.00426 -0.01104 -0.00678 -1.36621 D77 2.83849 0.00003 0.00383 -0.00902 -0.00532 2.83317 D78 3.06882 0.00002 -0.01414 0.00377 -0.01024 3.05858 D79 1.05854 0.00018 -0.01245 0.00332 -0.00925 1.04929 D80 -1.09189 -0.00019 -0.01698 0.00379 -0.01320 -1.10509 D81 -2.44440 -0.00004 0.01540 0.00448 0.01964 -2.42475 D82 0.90650 -0.00026 0.01531 -0.00189 0.01316 0.91965 D83 -0.39805 0.00008 0.01477 0.00900 0.02403 -0.37402 D84 2.95284 -0.00014 0.01469 0.00263 0.01754 2.97038 D85 1.69289 0.00002 0.01617 0.00657 0.02276 1.71566 D86 -1.23939 -0.00020 0.01609 0.00020 0.01627 -1.22312 D87 -0.28562 0.00014 -0.00129 0.00949 0.00816 -0.27746 D88 -2.41377 -0.00041 -0.00243 0.00712 0.00477 -2.40900 D89 1.79462 -0.00029 -0.00268 0.00793 0.00540 1.80003 D90 -0.71253 0.00080 -0.01577 0.02312 0.00734 -0.70519 D91 -3.00933 0.00049 -0.01644 0.02662 0.01021 -2.99912 D92 1.16858 -0.00005 -0.01702 0.02713 0.01010 1.17868 D93 2.94476 -0.00188 0.00157 -0.02143 -0.01982 2.92494 D94 -1.08428 -0.00100 0.00282 -0.02443 -0.02163 -1.10592 D95 1.04721 -0.00192 0.00625 -0.02126 -0.01503 1.03218 D96 -1.18571 0.00032 0.03262 -0.01609 0.01652 -1.16919 D97 2.81622 -0.00096 0.03274 -0.02386 0.00869 2.82491 D98 0.94058 -0.00165 0.03426 -0.02194 0.01252 0.95310 D99 3.04612 0.00033 -0.00241 -0.00988 -0.01227 3.03385 D100 0.75548 -0.00114 -0.00349 -0.01786 -0.02129 0.73419 D101 -1.34341 -0.00151 -0.00549 -0.01242 -0.01799 -1.36140 D102 3.05072 0.00038 0.00092 0.00849 0.00948 3.06020 D103 -1.35492 0.00113 0.00559 0.00566 0.01116 -1.34375 D104 0.88357 -0.00013 0.00437 0.00807 0.01246 0.89604 D105 -1.28581 -0.00002 -0.01266 0.00558 -0.00705 -1.29286 D106 0.95379 -0.00081 -0.01196 0.00394 -0.00806 0.94573 D107 -3.12203 0.00001 -0.01240 0.00238 -0.01001 -3.13204 Item Value Threshold Converged? Maximum Force 0.005210 0.002500 NO RMS Force 0.000689 0.001667 YES Maximum Displacement 0.127157 0.010000 NO RMS Displacement 0.030469 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363589 0.000000 3 C 7.078477 4.458615 0.000000 4 C 2.670796 2.122908 6.025717 0.000000 5 C 2.307664 3.519238 7.296182 1.410540 0.000000 6 C 2.224436 2.205498 5.257004 1.396803 2.381662 7 C 6.515626 4.087570 1.522723 5.640440 6.941497 8 C 5.966632 4.696277 2.572509 5.761783 6.900065 9 C 4.437276 3.761488 3.229633 4.407289 5.446790 10 C 4.404189 2.555548 3.382080 3.632654 4.875637 11 N 3.539769 4.286277 8.283432 2.419123 1.352860 12 N 1.337664 4.437540 7.742203 2.377770 1.348247 13 N 1.339134 3.525753 5.864196 2.444864 2.815527 14 N 4.031796 1.311314 5.621641 1.382415 2.558339 15 N 3.564182 1.388030 4.114345 2.206670 3.523117 16 O 6.441087 5.427647 3.758125 6.441679 7.545123 17 O 3.990504 4.639707 4.560272 4.757682 5.533743 18 O 11.801084 8.914475 5.654794 10.400464 11.491036 19 O 9.911841 7.309281 4.966460 8.493815 9.439401 20 O 9.429375 5.486461 3.836873 7.413677 8.701101 21 O 11.145224 7.659071 5.555412 9.265148 10.377543 22 O 7.680022 4.492829 3.154851 5.929692 7.047326 23 O 5.697131 2.782734 2.429310 4.474095 5.834359 24 O 7.921689 4.569072 1.447729 6.423045 7.758850 25 O 9.639829 6.518154 3.259458 8.155242 9.354574 26 P 10.602196 7.510579 4.788955 9.012104 10.107755 27 P 8.460272 4.981845 2.631553 6.731444 7.981391 28 H 1.087794 5.397906 7.751996 3.758317 3.271330 29 H 5.422812 1.080119 4.075124 3.178408 4.553028 30 H 7.837944 5.531575 1.095761 7.007081 8.231508 31 H 6.416381 4.070750 1.093939 5.399817 6.586440 32 H 7.435064 4.809842 2.140411 6.500441 7.834607 33 H 6.487536 5.513693 2.677429 6.471820 7.536778 34 H 4.359796 3.688589 2.993097 4.225190 5.212495 35 H 4.557918 3.115934 4.246989 4.014167 5.169337 36 H 3.835789 5.264992 9.139137 3.315196 2.037158 37 H 4.348110 4.094571 8.183321 2.624871 2.046905 38 H 7.400635 6.180947 3.900575 7.334449 8.472993 39 H 3.012785 4.344636 5.104327 4.061087 4.682669 40 H 11.620415 9.044735 5.568701 10.422718 11.474697 41 H 9.067143 6.438786 4.590480 7.567447 8.496275 42 H 10.123752 6.217554 4.630910 8.056443 9.285425 6 7 8 9 10 6 C 0.000000 7 C 4.685281 0.000000 8 C 4.552251 1.545119 0.000000 9 C 3.124886 2.388169 1.536604 0.000000 10 C 2.539029 2.343726 2.373027 1.547752 0.000000 11 N 3.645815 8.031958 8.130113 6.716029 6.044936 12 N 2.679937 7.300458 6.968567 5.442831 5.172725 13 N 1.345610 5.206315 4.660469 3.139473 3.096300 14 N 2.293702 5.353061 5.843364 4.725734 3.663786 15 N 1.379305 3.485428 3.675902 2.521899 1.465296 16 O 5.170401 2.443194 1.415453 2.390544 2.914820 17 O 3.366608 3.647586 2.438262 1.391141 2.492462 18 O 10.113493 7.112034 8.055953 8.680136 8.873393 19 O 8.374974 6.461307 7.321751 7.512609 7.675707 20 O 7.321611 4.738715 6.206977 6.600233 6.007000 21 O 9.265152 6.876214 8.126729 8.507731 8.261433 22 O 5.852727 4.358806 5.436775 5.392506 5.147957 23 O 3.656949 1.438502 2.383967 2.373564 1.416310 24 O 5.902933 2.400173 3.808260 4.404298 4.116262 25 O 7.798440 4.678921 5.790356 6.378688 6.400328 26 P 8.841464 6.241541 7.315212 7.753805 7.763986 27 P 6.482617 3.851101 5.149801 5.495749 5.200119 28 H 3.212806 7.153829 6.401322 4.910458 5.120247 29 H 3.229684 3.794225 4.730806 4.121673 2.835363 30 H 6.162622 2.164851 2.828890 3.785632 4.241179 31 H 4.700394 2.175418 2.863944 3.029604 3.307574 32 H 5.573184 1.096367 2.185175 3.299928 3.104702 33 H 5.266128 2.215503 1.099437 2.192259 3.344534 34 H 3.092242 2.699583 2.144423 1.104739 2.149297 35 H 2.914367 2.964964 2.820558 2.179546 1.097265 36 H 4.417333 8.906697 8.909374 7.450541 6.897172 37 H 3.996536 8.026803 8.313370 6.988087 6.185552 38 H 6.092639 2.716074 1.949816 3.237734 3.747038 39 H 2.691243 4.276155 3.271194 1.919525 2.650380 40 H 10.049544 7.042896 7.822711 8.457963 8.819192 41 H 7.521780 6.020325 6.895243 6.923313 6.994776 42 H 8.061440 5.654807 7.085960 7.449174 6.903351 11 12 13 14 15 11 N 0.000000 12 N 2.324630 0.000000 13 N 4.167386 2.410258 0.000000 14 N 3.071197 3.719078 3.589285 0.000000 15 N 4.625453 4.037733 2.455245 2.261681 0.000000 16 O 8.806664 7.525103 5.142115 6.578123 4.357109 17 O 6.875862 5.202798 2.816675 5.401363 3.265053 18 O 12.079593 12.141324 10.845346 9.699359 9.135407 19 O 9.931172 10.103553 9.122970 7.870690 7.602346 20 O 9.212187 9.624145 8.400955 6.359329 6.112760 21 O 10.764960 11.262003 10.248689 8.310376 8.247006 22 O 7.600116 7.845231 6.803699 5.158334 4.940912 23 O 6.864569 6.334863 4.423697 4.080446 2.327192 24 O 8.587153 8.414010 6.743595 5.715367 4.643121 25 O 10.037542 10.028039 8.595506 7.430542 6.715174 26 P 10.632954 10.846869 9.679812 8.234996 7.866955 27 P 8.624828 8.760324 7.425507 5.894232 5.349630 28 H 4.381660 2.058089 2.060767 5.118599 4.483940 29 H 5.201637 5.514470 4.508766 2.131238 2.147488 30 H 9.252136 8.583434 6.625200 6.678621 5.091113 31 H 7.550760 7.017075 5.296451 5.088173 3.723399 32 H 8.900088 8.224899 6.108705 6.113936 4.320312 33 H 8.770855 7.524250 5.250562 6.607752 4.503832 34 H 6.426988 5.253613 3.186510 4.536475 2.606334 35 H 6.342974 5.378045 3.292529 4.126324 2.096664 36 H 1.009334 2.505966 4.711269 4.069219 5.508632 37 H 1.009158 3.234130 4.768530 2.791755 4.726777 38 H 9.719152 8.481224 6.100359 7.383079 5.202555 39 H 6.034372 4.251485 1.897329 4.895591 2.972117 40 H 12.127067 12.027300 10.674665 9.839105 9.131591 41 H 8.957991 9.199319 8.316764 6.934276 6.792400 42 H 9.703869 10.245733 9.154397 6.973912 6.915065 16 17 18 19 20 16 O 0.000000 17 O 2.702611 0.000000 18 O 9.191847 9.928101 0.000000 19 O 8.642783 8.726970 2.499704 0.000000 20 O 7.139214 7.989806 4.567116 4.230585 0.000000 21 O 9.253878 9.863371 2.593642 2.655625 2.875037 22 O 6.702940 6.704938 4.555930 2.890573 2.652221 23 O 3.057602 3.610122 7.828949 6.873001 4.740752 24 O 4.798841 5.780104 5.091904 4.600842 2.448407 25 O 6.921560 7.702302 2.558177 2.552625 2.569024 26 P 8.508143 9.058902 1.590790 1.598810 3.278209 27 P 6.273744 6.875284 4.080708 3.296132 1.587838 28 H 6.777378 4.183527 12.502312 10.636041 10.347406 29 H 5.459026 5.187816 8.311988 6.893037 4.566043 30 H 3.933488 4.981241 5.270620 4.936007 4.329065 31 H 4.220005 4.338418 5.706373 4.558057 4.122112 32 H 2.535414 4.415591 7.264057 6.958681 4.768237 33 H 2.084612 2.878500 7.677783 7.040269 6.497889 34 H 3.320111 2.078180 8.049976 6.685037 6.297769 35 H 2.811177 2.633471 9.813875 8.722099 6.759423 36 H 9.580058 7.488827 12.838348 10.619079 10.139799 37 H 9.046428 7.329644 11.690036 9.546873 8.691673 38 H 0.969397 3.600824 9.029501 8.746131 7.197332 39 H 3.602339 0.987195 10.376753 8.971524 8.302560 40 H 8.980177 9.636489 0.972757 2.565898 5.149653 41 H 8.240340 8.140644 3.365611 0.987478 3.925535 42 H 8.068830 8.838338 4.141626 3.896986 0.989166 21 22 23 24 25 21 O 0.000000 22 O 3.468058 0.000000 23 O 7.139475 4.325850 0.000000 24 O 4.523053 2.637086 2.853139 0.000000 25 O 2.567208 2.556270 5.295080 2.547005 0.000000 26 P 1.481141 3.091179 6.725782 4.066673 1.650030 27 P 3.087687 1.487747 4.068675 1.585847 1.657053 28 H 12.005970 8.539329 6.469629 8.710810 10.394655 29 H 6.919100 4.006162 2.502948 3.879188 5.878902 30 H 5.661416 3.752200 3.379528 2.064968 3.147985 31 H 5.556877 2.673521 2.683259 2.088395 3.422099 32 H 7.042878 4.964358 2.053414 2.574846 4.872103 33 H 8.087371 5.558144 3.309238 4.060613 5.628941 34 H 7.922531 4.707887 2.744559 4.205560 5.859618 35 H 9.169968 6.159488 2.071533 4.910054 7.311713 36 H 11.574920 8.419347 7.783443 9.500308 10.871099 37 H 10.206354 7.197655 6.817661 8.321191 9.685431 38 H 9.251419 6.996283 3.606121 4.862383 6.860368 39 H 10.160115 6.856612 3.956779 6.244278 8.144393 40 H 3.428477 4.764352 7.867213 5.253437 2.817191 41 H 2.909609 2.116198 6.262166 4.243908 2.694300 42 H 2.063730 2.916768 5.678655 3.306512 2.663376 26 27 28 29 30 26 P 0.000000 27 P 2.764322 0.000000 28 H 11.376631 9.305295 0.000000 29 H 6.892348 4.274230 6.440502 0.000000 30 H 4.701675 3.095204 8.418465 5.170683 0.000000 31 H 4.727518 2.709764 7.097557 3.871450 1.789296 32 H 6.497133 4.155862 8.064108 4.357112 2.505455 33 H 7.109895 5.285707 6.825357 5.557596 2.537393 34 H 7.102438 5.036427 4.874073 4.085800 3.548418 35 H 8.726536 6.102325 5.195046 3.398055 5.037415 36 H 11.412132 9.505856 4.486683 6.196902 10.074812 37 H 10.195269 8.231504 5.267340 4.869316 9.187428 38 H 8.482243 6.388446 7.724475 6.088155 3.857332 39 H 9.411215 7.204364 3.211532 5.067608 5.642729 40 H 2.168465 4.395860 12.254408 8.531162 5.057325 41 H 2.139851 2.903971 9.828047 6.067633 4.762269 42 H 2.839265 2.119961 11.050301 5.326047 5.027569 31 32 33 34 35 31 H 0.000000 32 H 3.062549 0.000000 33 H 2.895042 2.791280 0.000000 34 H 2.442100 3.758758 2.410089 0.000000 35 H 4.326739 3.441727 3.875652 3.048455 0.000000 36 H 8.360468 9.803271 9.500378 7.130395 7.177808 37 H 7.471580 8.856619 8.975243 6.663264 6.543981 38 H 4.542575 2.478047 2.288943 4.050486 3.667237 39 H 4.726801 5.114817 3.745702 2.330477 2.786366 40 H 5.562096 7.256496 7.326114 7.791001 9.776515 41 H 4.048662 6.610798 6.719612 6.070998 8.053577 42 H 4.813557 5.712137 7.303001 7.059166 7.692343 36 37 38 39 40 36 H 0.000000 37 H 1.743511 0.000000 38 H 10.508641 9.920728 0.000000 39 H 6.594472 6.563365 4.533154 0.000000 40 H 12.852287 11.809932 8.809241 10.107545 0.000000 41 H 9.650396 8.562036 8.442204 8.306680 3.466898 42 H 10.602403 9.126084 8.114162 9.123927 4.850970 41 42 41 H 0.000000 42 H 3.697186 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.439014 -0.592783 -1.357707 2 6 0 2.087835 -0.992916 1.408230 3 6 0 -1.148275 1.674964 -0.104797 4 6 0 3.779256 -1.759312 0.379407 5 6 0 4.840007 -2.492417 -0.192420 6 6 0 3.670315 -0.425023 -0.019172 7 6 0 -0.006411 2.417361 0.576141 8 6 0 0.916956 3.180099 -0.400084 9 6 0 1.995173 2.125317 -0.693395 10 6 0 2.130132 1.461689 0.698338 11 7 0 5.076030 -3.785783 0.126529 12 7 0 5.662023 -1.879481 -1.067844 13 7 0 4.475800 0.211061 -0.889378 14 7 0 2.784651 -2.096168 1.278496 15 7 0 2.562605 0.062792 0.642265 16 8 0 1.539652 4.278875 0.239016 17 8 0 3.158519 2.678915 -1.218207 18 8 0 -6.354131 -0.160755 -1.331946 19 8 0 -4.404803 -1.622906 -1.889396 20 8 0 -3.343425 -0.594928 2.074766 21 8 0 -5.484579 -1.738385 0.534050 22 8 0 -2.110547 -1.329120 -0.155761 23 8 0 0.839122 1.490608 1.280053 24 8 0 -1.960917 1.069751 0.929249 25 8 0 -4.093314 0.283022 -0.220174 26 15 0 -5.134493 -0.922238 -0.651329 27 15 0 -2.777478 -0.256444 0.630342 28 1 0 6.126289 -0.143589 -2.071271 29 1 0 1.214271 -0.867391 2.030954 30 1 0 -1.782126 2.374318 -0.661422 31 1 0 -0.774458 0.900589 -0.781043 32 1 0 -0.430809 3.103780 1.318258 33 1 0 0.399058 3.491997 -1.318378 34 1 0 1.548092 1.374048 -1.368792 35 1 0 2.839008 2.029646 1.313894 36 1 0 5.765252 -4.294587 -0.407182 37 1 0 4.395689 -4.293968 0.671766 38 1 0 0.876930 4.976425 0.357144 39 1 0 3.807798 1.939476 -1.297073 40 1 0 -6.120925 0.263005 -2.175924 41 1 0 -3.521426 -1.957996 -1.602214 42 1 0 -4.099467 -1.224953 1.975173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2699978 0.0800588 0.0684795 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3070.5785961550 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95767895 A.U. after 11 cycles Convg = 0.7856D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006059265 RMS 0.000648313 Step number 33 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.73D+00 RLast= 1.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00262 0.00273 0.00404 0.00435 0.00566 Eigenvalues --- 0.01212 0.01391 0.01893 0.02107 0.02160 Eigenvalues --- 0.02197 0.02235 0.02342 0.02375 0.02608 Eigenvalues --- 0.02759 0.02897 0.03049 0.03071 0.03315 Eigenvalues --- 0.03569 0.04165 0.04325 0.04611 0.05145 Eigenvalues --- 0.05323 0.05390 0.05426 0.05519 0.05624 Eigenvalues --- 0.05683 0.05991 0.06112 0.06468 0.06644 Eigenvalues --- 0.07356 0.07667 0.09056 0.10049 0.10874 Eigenvalues --- 0.11650 0.13670 0.13778 0.14012 0.14506 Eigenvalues --- 0.14940 0.15244 0.15642 0.15983 0.15999 Eigenvalues --- 0.16001 0.16007 0.16046 0.16086 0.16386 Eigenvalues --- 0.16783 0.17226 0.17470 0.18862 0.19009 Eigenvalues --- 0.20066 0.20645 0.21698 0.22043 0.22527 Eigenvalues --- 0.23143 0.23721 0.24016 0.24525 0.25005 Eigenvalues --- 0.25016 0.25717 0.26019 0.26142 0.27857 Eigenvalues --- 0.27918 0.28497 0.31265 0.32150 0.33994 Eigenvalues --- 0.34042 0.34199 0.34238 0.34306 0.34391 Eigenvalues --- 0.37773 0.38852 0.39356 0.39876 0.41334 Eigenvalues --- 0.43183 0.44062 0.44578 0.45445 0.48034 Eigenvalues --- 0.48688 0.50399 0.51053 0.51159 0.51825 Eigenvalues --- 0.52893 0.53523 0.54537 0.55501 0.56977 Eigenvalues --- 0.60938 0.61139 0.62483 0.65164 0.71702 Eigenvalues --- 0.76577 0.77153 0.78829 0.91200 0.93696 Eigenvalues --- 0.99250 0.99447 0.99478 1.00469 1.02670 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.84878 0.57620 -1.13575 -0.24148 -0.54901 DIIS coeff's: -0.05738 0.84207 -0.48547 0.31193 -1.10861 DIIS coeff's: 0.85397 0.14474 Cosine: 0.098 > 0.000 Length: 1.435 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04714418 RMS(Int)= 0.00056400 Iteration 2 RMS(Cart)= 0.00108106 RMS(Int)= 0.00010923 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00010923 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52782 -0.00008 0.00019 -0.00015 0.00002 2.52784 R2 2.53060 0.00007 0.00003 -0.00002 0.00000 2.53060 R3 2.05563 -0.00018 0.00027 -0.00052 -0.00025 2.05538 R4 2.47803 0.00005 0.00100 -0.00014 0.00085 2.47887 R5 2.62300 -0.00026 -0.00112 -0.00052 -0.00157 2.62143 R6 2.04113 -0.00016 0.00002 -0.00038 -0.00036 2.04077 R7 2.87753 -0.00015 0.00085 -0.00055 0.00030 2.87783 R8 2.73581 -0.00019 -0.00151 0.00085 -0.00066 2.73515 R9 2.07069 0.00004 0.00023 0.00005 0.00029 2.07098 R10 2.06725 -0.00005 0.00005 -0.00043 -0.00038 2.06687 R11 2.66554 0.00011 0.00017 0.00038 0.00056 2.66609 R12 2.63958 0.00026 -0.00073 0.00081 0.00007 2.63964 R13 2.61239 -0.00036 0.00017 -0.00073 -0.00064 2.61174 R14 2.55653 -0.00016 -0.00077 -0.00048 -0.00125 2.55528 R15 2.54782 -0.00019 0.00027 -0.00044 -0.00018 2.54764 R16 2.54284 0.00006 0.00022 0.00044 0.00067 2.54350 R17 2.60651 0.00007 -0.00064 -0.00025 -0.00084 2.60567 R18 2.91985 -0.00009 -0.00115 -0.00056 -0.00170 2.91815 R19 2.71838 0.00012 -0.00215 0.00054 -0.00153 2.71685 R20 2.07183 0.00003 0.00017 0.00020 0.00037 2.07220 R21 2.90376 -0.00046 -0.00079 0.00084 -0.00001 2.90375 R22 2.67482 0.00001 -0.00132 0.00071 -0.00061 2.67420 R23 2.07764 -0.00000 0.00081 -0.00004 0.00077 2.07840 R24 2.92483 -0.00022 0.00090 0.00134 0.00218 2.92700 R25 2.62888 -0.00119 0.00278 -0.00323 -0.00045 2.62842 R26 2.08765 0.00023 -0.00035 0.00056 0.00021 2.08786 R27 2.76901 0.00035 0.00211 0.00015 0.00225 2.77126 R28 2.67644 0.00010 -0.00288 0.00104 -0.00181 2.67463 R29 2.07353 -0.00012 -0.00046 0.00003 -0.00043 2.07310 R30 1.90736 -0.00021 -0.00013 -0.00053 -0.00066 1.90670 R31 1.90703 -0.00022 -0.00008 -0.00052 -0.00060 1.90643 R32 1.83190 0.00007 0.00088 -0.00000 0.00087 1.83277 R33 1.86553 -0.00023 0.00193 -0.00107 0.00087 1.86639 R34 3.00616 0.00049 -0.00046 0.00026 -0.00021 3.00595 R35 1.83824 -0.00042 0.00064 -0.00103 -0.00040 1.83785 R36 3.02131 0.00066 0.00467 0.00040 0.00507 3.02638 R37 1.86606 -0.00234 -0.00794 0.00005 -0.00789 1.85817 R38 3.00058 0.00023 0.00096 -0.00029 0.00067 3.00125 R39 1.86925 -0.00240 -0.00505 0.00156 -0.00348 1.86577 R40 2.79895 -0.00069 -0.00106 -0.00033 -0.00139 2.79756 R41 2.81143 -0.00056 -0.00181 -0.00102 -0.00283 2.80861 R42 2.99682 -0.00041 0.00238 0.00016 0.00254 2.99935 R43 3.11811 -0.00182 -0.00457 -0.00089 -0.00546 3.11265 R44 3.13138 -0.00059 0.00384 0.00188 0.00572 3.13709 A1 2.24149 0.00015 -0.00041 0.00056 0.00015 2.24165 A2 2.01975 -0.00008 0.00018 -0.00037 -0.00019 2.01956 A3 2.02192 -0.00007 0.00022 -0.00017 0.00005 2.02198 A4 1.98619 0.00013 -0.00050 0.00002 -0.00034 1.98585 A5 2.19516 -0.00014 0.00011 -0.00081 -0.00075 2.19441 A6 2.10180 0.00001 0.00033 0.00079 0.00107 2.10286 A7 1.88109 -0.00019 0.00029 0.00013 0.00042 1.88151 A8 1.92812 0.00005 -0.00034 -0.00160 -0.00193 1.92619 A9 1.94477 0.00002 0.00226 0.00076 0.00301 1.94778 A10 1.88067 0.00014 -0.00114 0.00109 -0.00005 1.88061 A11 1.91497 -0.00003 0.00090 -0.00111 -0.00021 1.91477 A12 1.91287 0.00002 -0.00202 0.00071 -0.00131 1.91156 A13 2.02578 0.00016 -0.00108 0.00080 -0.00027 2.02551 A14 2.31593 -0.00019 0.00137 -0.00078 0.00053 2.31646 A15 1.94146 0.00003 -0.00020 -0.00000 -0.00027 1.94119 A16 2.13235 0.00004 -0.00046 0.00026 -0.00021 2.13214 A17 2.07767 0.00003 0.00031 -0.00011 0.00021 2.07788 A18 2.07297 -0.00007 0.00021 -0.00016 0.00003 2.07301 A19 2.20112 -0.00034 0.00147 -0.00137 0.00005 2.20117 A20 1.83759 -0.00009 0.00041 -0.00046 0.00001 1.83760 A21 2.24423 0.00043 -0.00168 0.00175 -0.00004 2.24419 A22 1.98916 -0.00027 0.00073 -0.00181 -0.00123 1.98794 A23 1.92356 0.00002 0.00533 0.00080 0.00593 1.92950 A24 1.89406 0.00012 -0.00275 -0.00048 -0.00317 1.89089 A25 1.85036 0.00012 -0.00352 -0.00039 -0.00348 1.84687 A26 1.92829 0.00002 0.00309 0.00084 0.00389 1.93219 A27 1.87513 -0.00000 -0.00302 0.00124 -0.00184 1.87329 A28 1.77325 -0.00022 -0.00215 -0.00084 -0.00271 1.77055 A29 1.93995 0.00019 0.00264 -0.00066 0.00198 1.94193 A30 1.96736 -0.00003 -0.00317 0.00207 -0.00122 1.96614 A31 1.88636 -0.00011 -0.00207 0.00080 -0.00138 1.88499 A32 1.94533 0.00007 0.00074 0.00033 0.00099 1.94632 A33 1.94350 0.00007 0.00349 -0.00163 0.00193 1.94544 A34 1.75571 0.00039 0.00077 0.00069 0.00157 1.75728 A35 1.96669 -0.00039 0.00220 -0.00419 -0.00210 1.96459 A36 1.87500 0.00003 -0.00165 0.00401 0.00235 1.87735 A37 2.02298 -0.00016 -0.00650 0.00046 -0.00611 2.01687 A38 1.86862 -0.00017 0.00857 -0.00325 0.00540 1.87402 A39 1.95887 0.00031 -0.00268 0.00237 -0.00021 1.95866 A40 1.98304 0.00032 -0.00260 0.00115 -0.00145 1.98158 A41 1.85572 -0.00023 0.00512 -0.00075 0.00459 1.86031 A42 1.91648 -0.00021 -0.00417 0.00007 -0.00413 1.91234 A43 1.87994 -0.00018 0.00412 -0.00162 0.00226 1.88220 A44 1.90176 0.00001 -0.00057 -0.00005 -0.00050 1.90125 A45 1.92613 0.00030 -0.00175 0.00120 -0.00055 1.92558 A46 2.06735 0.00003 0.00279 0.00034 0.00300 2.07035 A47 2.08425 0.00001 0.00184 0.00042 0.00214 2.08639 A48 2.08541 -0.00003 0.00270 0.00008 0.00265 2.08805 A49 2.06730 -0.00009 0.00027 -0.00028 -0.00002 2.06727 A50 1.95301 0.00009 -0.00055 0.00040 -0.00012 1.95289 A51 1.81486 -0.00002 -0.00003 0.00008 0.00005 1.81491 A52 1.84453 -0.00005 0.00047 0.00026 0.00057 1.84511 A53 2.21936 -0.00051 0.00664 -0.00113 0.00501 2.22437 A54 2.20560 0.00059 -0.00197 0.00133 -0.00107 2.20453 A55 1.88899 0.00014 -0.00289 0.00227 -0.00062 1.88837 A56 1.85675 -0.00079 -0.00150 -0.00429 -0.00579 1.85096 A57 1.97788 0.00009 -0.00105 -0.00132 -0.00236 1.97551 A58 1.90900 -0.00193 0.00704 0.00415 0.01119 1.92018 A59 1.89295 0.00003 -0.00521 0.00326 -0.00195 1.89100 A60 1.92619 -0.00009 -0.00053 0.00067 0.00095 1.92714 A61 2.09902 -0.00037 -0.00209 -0.00151 -0.00360 2.09542 A62 1.97946 -0.00606 0.00488 0.00182 0.00670 1.98616 A63 1.80121 0.00027 0.00325 -0.00190 0.00152 1.80273 A64 2.00972 0.00067 -0.00324 0.00428 0.00114 2.01086 A65 1.81927 0.00118 -0.00617 0.00109 -0.00502 1.81425 A66 2.07845 -0.00004 -0.00285 -0.00317 -0.00602 2.07243 A67 1.80747 -0.00163 0.00239 0.00142 0.00382 1.81129 A68 1.92039 -0.00047 0.00604 -0.00145 0.00460 1.92499 A69 2.07915 0.00045 0.00362 -0.00113 0.00260 2.08175 A70 1.76230 -0.00081 0.00488 0.00378 0.00880 1.77110 A71 1.82687 -0.00142 -0.01118 -0.00065 -0.01166 1.81520 A72 2.06204 0.00033 0.00036 -0.00363 -0.00324 2.05880 A73 1.89600 -0.00031 0.00433 0.00098 0.00531 1.90131 A74 1.80634 0.00177 -0.00552 0.00117 -0.00403 1.80230 D1 -0.00361 0.00005 0.00003 0.00185 0.00188 -0.00174 D2 -3.13806 -0.00011 0.00036 -0.00128 -0.00092 -3.13898 D3 0.00309 -0.00002 0.00005 -0.00091 -0.00086 0.00223 D4 3.13753 0.00014 -0.00028 0.00222 0.00194 3.13946 D5 0.00153 0.00068 0.00630 -0.00243 0.00390 0.00544 D6 3.13332 0.00011 0.00407 -0.00233 0.00179 3.13511 D7 -0.01105 -0.00047 -0.00010 -0.00168 -0.00180 -0.01285 D8 -2.98338 -0.00075 -0.02762 -0.00466 -0.03207 -3.01545 D9 3.13977 0.00007 0.00206 -0.00177 0.00020 3.13997 D10 0.16744 -0.00021 -0.02545 -0.00475 -0.03007 0.13738 D11 -3.09177 0.00002 0.01035 0.02301 0.03347 -3.05830 D12 1.11370 0.00003 0.01048 0.02416 0.03453 1.14823 D13 -0.93521 -0.00005 0.01278 0.02248 0.03526 -0.89995 D14 -1.04125 0.00011 0.00896 0.02351 0.03258 -1.00867 D15 -3.11897 0.00012 0.00909 0.02466 0.03364 -3.08533 D16 1.11531 0.00004 0.01139 0.02298 0.03438 1.14968 D17 1.08951 0.00017 0.00769 0.02383 0.03163 1.12114 D18 -0.98820 0.00018 0.00782 0.02498 0.03269 -0.95552 D19 -3.03712 0.00010 0.01013 0.02330 0.03343 -3.00369 D20 -2.64787 0.00001 -0.00131 -0.00689 -0.00821 -2.65608 D21 1.55433 -0.00002 -0.00046 -0.00567 -0.00612 1.54820 D22 -0.52733 -0.00010 0.00214 -0.00654 -0.00440 -0.53173 D23 3.11810 0.00019 0.00327 -0.00045 0.00282 3.12092 D24 -0.00211 0.00000 0.00040 0.00014 0.00054 -0.00157 D25 -0.03026 -0.00013 -0.00432 0.00455 0.00025 -0.03001 D26 3.13271 -0.00032 -0.00719 0.00515 -0.00202 3.13069 D27 0.00190 0.00004 -0.00035 0.00082 0.00047 0.00237 D28 3.12084 0.00013 0.00451 -0.00286 0.00160 3.12244 D29 -3.13435 0.00029 0.00553 -0.00313 0.00249 -3.13186 D30 -0.01541 0.00039 0.01040 -0.00680 0.00362 -0.01179 D31 -3.12632 -0.00034 -0.00298 0.00089 -0.00213 -3.12846 D32 0.00874 -0.00065 -0.01030 0.00572 -0.00460 0.00414 D33 2.99471 -0.00006 0.00990 0.00228 0.01220 3.00691 D34 0.17634 -0.00007 -0.01542 -0.00056 -0.01599 0.16035 D35 -0.16821 0.00013 0.01278 0.00169 0.01447 -0.15374 D36 -2.98657 0.00011 -0.01254 -0.00116 -0.01372 -3.00030 D37 0.00286 -0.00004 -0.00027 -0.00132 -0.00158 0.00128 D38 -3.11809 -0.00022 -0.00303 -0.00075 -0.00378 -3.12186 D39 -0.00219 -0.00003 0.00013 -0.00048 -0.00036 -0.00254 D40 -3.11582 -0.00014 -0.00589 0.00410 -0.00175 -3.11758 D41 0.01526 0.00003 -0.00610 0.00496 -0.00115 0.01411 D42 2.98934 0.00017 0.02171 0.00760 0.02944 3.01878 D43 3.13344 0.00011 -0.00106 0.00111 0.00002 3.13346 D44 -0.17567 0.00026 0.02674 0.00375 0.03061 -0.14506 D45 -1.59813 0.00004 0.02101 0.00513 0.02612 -1.57201 D46 2.68177 0.00020 0.02342 0.00492 0.02832 2.71009 D47 0.48572 -0.00003 0.01908 0.00601 0.02511 0.51083 D48 0.52071 -0.00002 0.02570 0.00476 0.03038 0.55108 D49 -1.48258 0.00014 0.02811 0.00454 0.03257 -1.45001 D50 2.60456 -0.00008 0.02377 0.00563 0.02937 2.63393 D51 2.54715 0.00006 0.02177 0.00643 0.02821 2.57536 D52 0.54387 0.00022 0.02418 0.00621 0.03040 0.57427 D53 -1.65218 -0.00001 0.01983 0.00730 0.02720 -1.62498 D54 2.00448 -0.00025 -0.04183 -0.00888 -0.05073 1.95375 D55 -0.15601 -0.00001 -0.04368 -0.00690 -0.05052 -0.20654 D56 -2.21811 -0.00009 -0.04401 -0.00829 -0.05235 -2.27046 D57 -0.65323 -0.00009 0.00033 -0.00150 -0.00129 -0.65451 D58 -2.81836 0.00005 0.00649 -0.00035 0.00610 -2.81226 D59 1.29833 -0.00011 0.00957 -0.00347 0.00607 1.30440 D60 1.38938 -0.00002 0.00151 -0.00232 -0.00088 1.38850 D61 -0.77575 0.00012 0.00767 -0.00118 0.00650 -0.76925 D62 -2.94224 -0.00004 0.01075 -0.00429 0.00648 -2.93577 D63 -2.75267 0.00004 0.00495 -0.00360 0.00124 -2.75143 D64 1.36539 0.00018 0.01111 -0.00246 0.00862 1.37401 D65 -0.80111 0.00002 0.01419 -0.00557 0.00860 -0.79251 D66 -1.29266 -0.00003 0.04272 0.01195 0.05480 -1.23787 D67 3.05883 0.00020 0.04505 0.01283 0.05776 3.11659 D68 0.91658 0.00014 0.04330 0.01292 0.05621 0.97279 D69 2.65499 -0.00010 -0.01864 -0.00466 -0.02317 2.63182 D70 0.59026 0.00009 -0.02543 -0.00283 -0.02814 0.56212 D71 -1.49354 -0.00002 -0.02411 -0.00386 -0.02790 -1.52144 D72 -1.50231 -0.00040 -0.01882 -0.00909 -0.02784 -1.53015 D73 2.71615 -0.00020 -0.02561 -0.00725 -0.03281 2.68334 D74 0.63235 -0.00031 -0.02429 -0.00829 -0.03257 0.59978 D75 0.69852 -0.00025 -0.01988 -0.00827 -0.02817 0.67035 D76 -1.36621 -0.00005 -0.02667 -0.00644 -0.03314 -1.39935 D77 2.83317 -0.00016 -0.02535 -0.00747 -0.03290 2.80027 D78 3.05858 -0.00007 0.01898 -0.00116 0.01786 3.07644 D79 1.04929 -0.00018 0.02086 0.00069 0.02153 1.07082 D80 -1.10509 -0.00008 0.01648 0.00277 0.01924 -1.08585 D81 -2.42475 0.00003 0.02670 -0.00341 0.02320 -2.40156 D82 0.91965 -0.00022 -0.00635 -0.00681 -0.01334 0.90631 D83 -0.37402 -0.00019 0.03410 -0.00473 0.02953 -0.34450 D84 2.97038 -0.00044 0.00105 -0.00813 -0.00701 2.96337 D85 1.71566 0.00007 0.03408 -0.00425 0.02990 1.74556 D86 -1.22312 -0.00017 0.00104 -0.00766 -0.00665 -1.22977 D87 -0.27746 0.00005 0.04343 0.00616 0.04965 -0.22781 D88 -2.40900 -0.00009 0.04132 0.00611 0.04753 -2.36147 D89 1.80003 -0.00017 0.04050 0.00645 0.04710 1.84712 D90 -0.70519 0.00102 0.03998 0.02069 0.06063 -0.64456 D91 -2.99912 0.00037 0.04309 0.02335 0.06650 -2.93263 D92 1.17868 -0.00026 0.04168 0.02194 0.06362 1.24230 D93 2.92494 -0.00151 0.01244 -0.02006 -0.00760 2.91734 D94 -1.10592 -0.00038 0.00910 -0.01830 -0.00918 -1.11510 D95 1.03218 -0.00234 0.01718 -0.02108 -0.00393 1.02825 D96 -1.16919 -0.00048 0.02221 -0.00373 0.01852 -1.15067 D97 2.82491 -0.00053 0.01461 -0.00137 0.01292 2.83783 D98 0.95310 -0.00175 0.02113 -0.00371 0.01769 0.97080 D99 3.03385 -0.00018 -0.02604 -0.01789 -0.04394 2.98991 D100 0.73419 -0.00031 -0.03599 -0.01705 -0.05294 0.68125 D101 -1.36140 -0.00145 -0.03764 -0.01705 -0.05478 -1.41617 D102 3.06020 0.00066 -0.00177 0.01018 0.00847 3.06867 D103 -1.34375 0.00078 0.00094 0.00898 0.00973 -1.33402 D104 0.89604 -0.00061 0.00233 0.00518 0.00764 0.90368 D105 -1.29286 -0.00017 -0.00865 0.00381 -0.00481 -1.29766 D106 0.94573 -0.00071 -0.00852 0.00262 -0.00590 0.93983 D107 -3.13204 0.00057 -0.00875 -0.00047 -0.00926 -3.14130 Item Value Threshold Converged? Maximum Force 0.006059 0.002500 NO RMS Force 0.000648 0.001667 YES Maximum Displacement 0.233890 0.010000 NO RMS Displacement 0.047358 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363451 0.000000 3 C 7.003239 4.383949 0.000000 4 C 2.671085 2.123025 5.932797 0.000000 5 C 2.307577 3.519771 7.195565 1.410834 0.000000 6 C 2.224640 2.204962 5.185313 1.396840 2.381742 7 C 6.495221 4.061319 1.522882 5.610672 6.909772 8 C 5.959518 4.684138 2.570861 5.747472 6.884030 9 C 4.427281 3.757011 3.208343 4.396579 5.433332 10 C 4.402356 2.559055 3.359724 3.635049 4.877383 11 N 3.539120 4.286569 8.171170 2.418668 1.352196 12 N 1.337676 4.437770 7.649938 2.378094 1.348153 13 N 1.339135 3.525480 5.803714 2.445242 2.815628 14 N 4.031676 1.311763 5.525987 1.382076 2.558595 15 N 3.563948 1.387201 4.059476 2.206359 3.522945 16 O 6.456400 5.425993 3.763770 6.449373 7.555870 17 O 4.005375 4.646491 4.542320 4.769435 5.546318 18 O 11.745804 8.864272 5.674105 10.319070 11.389710 19 O 9.851447 7.268014 4.973929 8.409794 9.330215 20 O 9.373998 5.429493 3.841078 7.337786 8.614791 21 O 11.088747 7.613490 5.577951 9.184317 10.275725 22 O 7.606127 4.434709 3.129211 5.834867 6.936332 23 O 5.696176 2.786077 2.433797 4.475833 5.835644 24 O 7.882234 4.531211 1.447382 6.370119 7.698548 25 O 9.596433 6.473067 3.287735 8.085451 9.270024 26 P 10.546236 7.462718 4.806505 8.930559 10.006031 27 P 8.401921 4.925629 2.629722 6.651544 7.889543 28 H 1.087660 5.397632 7.684665 3.758474 3.271037 29 H 5.422619 1.079929 4.014463 3.178153 4.553191 30 H 7.733999 5.450418 1.095913 6.894397 8.104666 31 H 6.310111 3.952935 1.093739 5.260157 6.439603 32 H 7.438189 4.799314 2.138346 6.492835 7.826778 33 H 6.471247 5.495487 2.680352 6.446022 7.506422 34 H 4.319186 3.677280 2.970123 4.188821 5.167175 35 H 4.554786 3.129560 4.245740 4.026705 5.181044 36 H 3.836898 5.266581 9.027435 3.316257 2.038042 37 H 4.348638 4.095422 8.070143 2.624963 2.047286 38 H 7.416901 6.149758 3.898909 7.323831 8.470262 39 H 3.029461 4.358853 5.074772 4.079856 4.701170 40 H 11.576296 9.010418 5.617057 10.350888 11.378566 41 H 9.005440 6.405505 4.594842 7.485993 8.388101 42 H 10.049613 6.145808 4.634011 7.958792 9.173305 6 7 8 9 10 6 C 0.000000 7 C 4.664391 0.000000 8 C 4.544956 1.544221 0.000000 9 C 3.118325 2.384832 1.536600 0.000000 10 C 2.539021 2.343053 2.375457 1.548904 0.000000 11 N 3.645233 7.995233 8.109941 6.700234 6.047266 12 N 2.680124 7.272973 6.955832 5.429900 5.172661 13 N 1.345964 5.191462 4.657991 3.133737 3.093591 14 N 2.293238 5.320251 5.826354 4.715763 3.667867 15 N 1.378862 3.469448 3.672218 2.522661 1.466489 16 O 5.179360 2.443825 1.415128 2.389091 2.915114 17 O 3.379791 3.642569 2.436364 1.390902 2.488500 18 O 10.070614 7.117941 8.067534 8.694331 8.883429 19 O 8.333718 6.475200 7.340945 7.534503 7.695573 20 O 7.272736 4.741156 6.209754 6.600129 6.005490 21 O 9.223427 6.895740 8.148568 8.527961 8.279223 22 O 5.792478 4.354753 5.434247 5.389767 5.146868 23 O 3.657386 1.437693 2.379479 2.377822 1.415352 24 O 5.868923 2.400394 3.805709 4.403100 4.121475 25 O 7.763514 4.694963 5.811501 6.400042 6.417391 26 P 8.799112 6.253865 7.332175 7.771763 7.778606 27 P 6.432526 3.853059 5.153101 5.497674 5.201773 28 H 3.212959 7.137235 6.397378 4.901877 5.117306 29 H 3.229220 3.771467 4.720347 4.120947 2.839970 30 H 6.072018 2.163710 2.811178 3.741172 4.210997 31 H 4.592038 2.177553 2.878820 3.011338 3.266150 32 H 5.573657 1.096563 2.187352 3.306228 3.121292 33 H 5.252112 2.214149 1.099842 2.193276 3.347303 34 H 3.064093 2.701426 2.146271 1.104848 2.154477 35 H 2.916191 2.985087 2.835476 2.177353 1.097035 36 H 4.418505 8.870929 8.890267 7.435975 6.899932 37 H 3.996790 7.988564 8.292125 6.973841 6.188720 38 H 6.089062 2.691208 1.949448 3.238091 3.728184 39 H 2.710417 4.270198 3.268181 1.915666 2.649743 40 H 10.021830 7.081096 7.866902 8.498436 8.855087 41 H 7.482700 6.039272 6.916590 6.946855 7.019887 42 H 7.996824 5.655781 7.087476 7.444155 6.894883 11 12 13 14 15 11 N 0.000000 12 N 2.324000 0.000000 13 N 4.166866 2.410359 0.000000 14 N 3.071219 3.719152 3.589190 0.000000 15 N 4.624698 4.037537 2.455138 2.261101 0.000000 16 O 8.816463 7.539078 5.155711 6.580637 4.359589 17 O 6.887076 5.216589 2.832685 5.409991 3.274608 18 O 11.946986 12.054677 10.815905 9.609198 9.117017 19 O 9.787477 10.008673 9.093152 7.781090 7.592782 20 O 9.106963 9.548861 8.361963 6.274257 6.081279 21 O 10.630999 11.174605 10.218390 8.221298 8.232132 22 O 7.466823 7.746238 6.752973 5.058252 4.909846 23 O 6.865951 6.334941 4.422622 4.083432 2.329317 24 O 8.515206 8.360577 6.716837 5.657956 4.623939 25 O 9.927585 9.957729 8.574041 7.350439 6.701932 26 P 10.500171 10.759822 9.650052 8.144891 7.851006 27 P 8.513271 8.680008 7.386089 5.806189 5.320910 28 H 4.380822 2.057869 2.060693 5.118352 4.483707 29 H 5.201498 5.514469 4.508591 2.131077 2.147224 30 H 9.112282 8.461266 6.540717 6.569716 5.025692 31 H 7.388423 6.885560 5.209191 4.942257 3.635635 32 H 8.887445 8.221969 6.115384 6.100381 4.321260 33 H 8.733358 7.498431 5.242957 6.579260 4.497938 34 H 6.377969 5.207087 3.156534 4.507706 2.602128 35 H 6.359336 5.382893 3.283973 4.145151 2.097164 36 H 1.008984 2.506986 4.712568 4.070186 5.509561 37 H 1.008839 3.234678 4.769128 2.791869 4.726835 38 H 9.711958 8.490259 6.113081 7.358277 5.184579 39 H 6.051963 4.268846 1.917016 4.912232 2.987043 40 H 11.995299 11.946826 10.661428 9.758981 9.132919 41 H 8.816220 9.103917 8.286590 6.850100 6.788208 42 H 9.567306 10.146705 9.100889 6.866579 6.872196 16 17 18 19 20 16 O 0.000000 17 O 2.695444 0.000000 18 O 9.201164 9.947447 0.000000 19 O 8.660642 8.754434 2.503230 0.000000 20 O 7.141766 7.989019 4.561708 4.229945 0.000000 21 O 9.275006 9.885724 2.593873 2.652632 2.886542 22 O 6.700266 6.704317 4.563348 2.902118 2.653278 23 O 3.035164 3.603530 7.859075 6.921894 4.760245 24 O 4.798192 5.778160 5.082516 4.601312 2.458582 25 O 6.940676 7.726744 2.550788 2.556254 2.560115 26 P 8.523405 9.080806 1.590681 1.601493 3.275970 27 P 6.276727 6.878118 4.081685 3.301477 1.588194 28 H 6.794938 4.198418 12.456615 10.584360 10.298386 29 H 5.452706 5.192596 8.273612 6.870036 4.517453 30 H 3.938507 4.939755 5.285237 4.916468 4.347244 31 H 4.232979 4.326858 5.756625 4.590683 4.111192 32 H 2.549253 4.421399 7.237727 6.946579 4.756828 33 H 2.085987 2.881289 7.691430 7.059120 6.501000 34 H 3.319664 2.077915 8.072394 6.713431 6.305223 35 H 2.827910 2.614206 9.836106 8.748741 6.774209 36 H 9.591184 7.502091 12.702871 10.471738 10.034598 37 H 9.052681 7.340853 11.551487 9.399073 8.580337 38 H 0.969859 3.609766 9.025242 8.752186 7.167556 39 H 3.600917 0.987654 10.387047 8.988360 8.297078 40 H 9.026012 9.682936 0.972547 2.546496 5.161659 41 H 8.261207 8.168131 3.368420 0.983303 3.936753 42 H 8.071032 8.833062 4.145906 3.891805 0.987322 21 22 23 24 25 21 O 0.000000 22 O 3.486044 0.000000 23 O 7.183223 4.359943 0.000000 24 O 4.539348 2.634423 2.879438 0.000000 25 O 2.568292 2.562464 5.332870 2.546395 0.000000 26 P 1.480403 3.102826 6.765008 4.067494 1.647142 27 P 3.104327 1.486252 4.097388 1.587190 1.660078 28 H 11.957568 8.472672 6.467989 8.676199 10.360383 29 H 6.888447 3.970143 2.508440 3.850559 5.843661 30 H 5.684720 3.707151 3.381215 2.064742 3.173996 31 H 5.583147 2.640075 2.678064 2.087794 3.473278 32 H 7.040154 4.946454 2.051511 2.556801 4.858617 33 H 8.109717 5.554054 3.311438 4.053263 5.651860 34 H 7.949693 4.711281 2.770428 4.209705 5.888868 35 H 9.200298 6.165664 2.070142 4.934337 7.342265 36 H 11.437619 8.286954 7.785853 9.428599 10.760592 37 H 10.064829 7.062209 6.820210 8.247063 9.569133 38 H 9.249511 6.974074 3.551005 4.832372 6.860361 39 H 10.173792 6.848039 3.956531 6.239541 8.160520 40 H 3.423150 4.773906 7.925795 5.270185 2.837721 41 H 2.916365 2.137481 6.320555 4.254657 2.705058 42 H 2.077751 2.909029 5.694825 3.314320 2.657282 26 27 28 29 30 26 P 0.000000 27 P 2.770508 0.000000 28 H 11.329641 9.254151 0.000000 29 H 6.858435 4.230675 6.440225 0.000000 30 H 4.711128 3.090336 8.320384 5.110229 0.000000 31 H 4.765293 2.706932 7.005511 3.773045 1.788430 32 H 6.481823 4.139311 8.070620 4.343683 2.514723 33 H 7.128007 5.288568 6.813776 5.543298 2.512246 34 H 7.128132 5.045428 4.836144 4.087403 3.489119 35 H 8.752372 6.117582 5.186966 3.412712 5.034530 36 H 11.276923 9.394807 4.487549 6.197991 9.931877 37 H 10.056286 8.115678 5.267766 4.869550 9.048913 38 H 8.479987 6.366761 7.750518 6.045473 3.872453 39 H 9.423979 7.200621 3.224327 5.079903 5.586723 40 H 2.166660 4.413493 12.220546 8.510917 5.098804 41 H 2.147046 2.918716 9.773654 6.056464 4.734276 42 H 2.839405 2.117613 10.983524 5.265868 5.045490 31 32 33 34 35 31 H 0.000000 32 H 3.061016 0.000000 33 H 2.932301 2.782729 0.000000 34 H 2.425336 3.763154 2.410697 0.000000 35 H 4.298981 3.490894 3.888563 3.046329 0.000000 36 H 8.201544 9.791103 9.463703 7.082101 7.192106 37 H 7.307538 8.839626 8.937148 6.620163 6.561625 38 H 4.557978 2.447856 2.308894 4.054776 3.665290 39 H 4.693609 5.123552 3.742410 2.318637 2.768403 40 H 5.641455 7.266195 7.372537 7.834178 9.826127 41 H 4.068915 6.608152 6.737969 6.099544 8.084201 42 H 4.801318 5.700473 7.306452 7.060759 7.699359 36 37 38 39 40 36 H 0.000000 37 H 1.744278 0.000000 38 H 10.505890 9.905010 0.000000 39 H 6.613411 6.582080 4.542765 0.000000 40 H 12.715353 11.671598 8.850172 10.140360 0.000000 41 H 9.504716 8.417529 8.449890 8.323703 3.449988 42 H 10.464791 8.981966 8.088021 9.111072 4.864452 41 42 41 H 0.000000 42 H 3.699158 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.402004 -0.664998 -1.349182 2 6 0 2.051946 -0.963465 1.430698 3 6 0 -1.092056 1.659186 -0.136451 4 6 0 3.711248 -1.783025 0.390373 5 6 0 4.744691 -2.548631 -0.189536 6 6 0 3.645672 -0.443969 -0.001788 7 6 0 0.021933 2.441212 0.546654 8 6 0 0.951389 3.190854 -0.432512 9 6 0 2.030969 2.130682 -0.700251 10 6 0 2.156502 1.487816 0.703341 11 7 0 4.936317 -3.850892 0.120031 12 7 0 5.583588 -1.959497 -1.065144 13 7 0 4.468422 0.168737 -0.873163 14 7 0 2.708102 -2.090573 1.289955 15 7 0 2.559350 0.078189 0.667925 16 8 0 1.571421 4.297851 0.194150 17 8 0 3.200705 2.678593 -1.216118 18 8 0 -6.332864 -0.158615 -1.330187 19 8 0 -4.387364 -1.637863 -1.871497 20 8 0 -3.323301 -0.550591 2.075407 21 8 0 -5.471548 -1.726868 0.547817 22 8 0 -2.079984 -1.309977 -0.142110 23 8 0 0.873017 1.557282 1.295845 24 8 0 -1.942831 1.107284 0.896263 25 8 0 -4.079945 0.290056 -0.221329 26 15 0 -5.117359 -0.918610 -0.640822 27 15 0 -2.752400 -0.231332 0.628166 28 1 0 6.101971 -0.235697 -2.062450 29 1 0 1.186568 -0.811699 2.058659 30 1 0 -1.704670 2.327285 -0.752384 31 1 0 -0.694545 0.851446 -0.757585 32 1 0 -0.433364 3.138666 1.259896 33 1 0 0.439132 3.487934 -1.359329 34 1 0 1.593089 1.371413 -1.372904 35 1 0 2.883450 2.050851 1.301690 36 1 0 5.612969 -4.379220 -0.410121 37 1 0 4.248207 -4.336635 0.675290 38 1 0 0.896637 4.978210 0.343832 39 1 0 3.841724 1.931149 -1.292811 40 1 0 -6.109699 0.208341 -2.202763 41 1 0 -3.505063 -1.970032 -1.592042 42 1 0 -4.064705 -1.195829 1.981637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2666003 0.0811632 0.0690457 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3073.6511658959 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95777839 A.U. after 11 cycles Convg = 0.9702D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007420414 RMS 0.000764522 Step number 34 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+01 RLast= 2.85D-01 DXMaxT set to 8.54D-01 Eigenvalues --- 0.00253 0.00275 0.00345 0.00419 0.00566 Eigenvalues --- 0.01092 0.01363 0.01828 0.01999 0.02108 Eigenvalues --- 0.02193 0.02233 0.02341 0.02373 0.02562 Eigenvalues --- 0.02657 0.02897 0.03024 0.03098 0.03321 Eigenvalues --- 0.03509 0.04172 0.04334 0.04652 0.05150 Eigenvalues --- 0.05323 0.05416 0.05423 0.05522 0.05628 Eigenvalues --- 0.05691 0.05973 0.06127 0.06502 0.06639 Eigenvalues --- 0.07372 0.07646 0.08943 0.09918 0.10711 Eigenvalues --- 0.11655 0.13664 0.13823 0.14137 0.14484 Eigenvalues --- 0.14910 0.15244 0.15807 0.15989 0.15999 Eigenvalues --- 0.16001 0.16008 0.16058 0.16087 0.16410 Eigenvalues --- 0.16705 0.17342 0.17500 0.18906 0.19121 Eigenvalues --- 0.20124 0.21196 0.21876 0.22038 0.22661 Eigenvalues --- 0.23186 0.23843 0.24102 0.24565 0.25008 Eigenvalues --- 0.25022 0.25783 0.25961 0.26146 0.27833 Eigenvalues --- 0.28071 0.28803 0.31314 0.32272 0.34003 Eigenvalues --- 0.34045 0.34200 0.34240 0.34322 0.34387 Eigenvalues --- 0.37812 0.38980 0.39416 0.39873 0.41364 Eigenvalues --- 0.43184 0.44060 0.44580 0.45296 0.48117 Eigenvalues --- 0.48697 0.50405 0.51052 0.51175 0.51823 Eigenvalues --- 0.52978 0.53642 0.54547 0.55505 0.57010 Eigenvalues --- 0.60947 0.61140 0.62468 0.65168 0.76415 Eigenvalues --- 0.76681 0.78362 0.80951 0.91523 0.93762 Eigenvalues --- 0.99234 0.99445 0.99569 1.01725 1.04030 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.591 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.01759 1.08568 0.04899 -1.15227 Cosine: 0.949 > 0.710 Length: 0.958 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.06791289 RMS(Int)= 0.01587073 Iteration 2 RMS(Cart)= 0.01740573 RMS(Int)= 0.00084041 Iteration 3 RMS(Cart)= 0.00083674 RMS(Int)= 0.00003939 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00003938 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52784 0.00014 -0.00007 0.00005 -0.00001 2.52783 R2 2.53060 0.00001 0.00010 -0.00019 -0.00008 2.53051 R3 2.05538 -0.00007 0.00014 0.00006 0.00020 2.05558 R4 2.47887 -0.00002 -0.00037 -0.00010 -0.00047 2.47840 R5 2.62143 -0.00006 0.00103 -0.00010 0.00091 2.62234 R6 2.04077 -0.00005 0.00003 0.00011 0.00014 2.04091 R7 2.87783 0.00003 0.00000 -0.00077 -0.00077 2.87706 R8 2.73515 0.00032 0.00015 0.00118 0.00133 2.73648 R9 2.07098 0.00002 -0.00044 -0.00003 -0.00047 2.07051 R10 2.06687 -0.00013 0.00039 -0.00057 -0.00018 2.06669 R11 2.66609 -0.00003 -0.00015 -0.00013 -0.00028 2.66581 R12 2.63964 0.00016 -0.00077 0.00024 -0.00052 2.63913 R13 2.61174 -0.00003 0.00031 0.00031 0.00064 2.61238 R14 2.55528 0.00009 0.00051 0.00008 0.00059 2.55587 R15 2.54764 -0.00004 0.00008 0.00003 0.00011 2.54775 R16 2.54350 -0.00008 0.00015 -0.00038 -0.00023 2.54327 R17 2.60567 -0.00019 0.00030 -0.00013 0.00015 2.60583 R18 2.91815 0.00001 -0.00017 0.00166 0.00148 2.91964 R19 2.71685 0.00035 -0.00124 -0.00021 -0.00144 2.71540 R20 2.07220 -0.00008 0.00021 0.00007 0.00029 2.07249 R21 2.90375 -0.00028 0.00078 0.00129 0.00206 2.90581 R22 2.67420 -0.00017 -0.00091 -0.00034 -0.00125 2.67295 R23 2.07840 -0.00015 0.00060 -0.00026 0.00034 2.07874 R24 2.92700 -0.00044 -0.00076 0.00109 0.00032 2.92732 R25 2.62842 -0.00031 0.00100 0.00121 0.00221 2.63063 R26 2.08786 -0.00005 -0.00043 0.00015 -0.00028 2.08759 R27 2.77126 -0.00040 -0.00102 0.00040 -0.00062 2.77064 R28 2.67463 0.00054 -0.00037 -0.00001 -0.00037 2.67426 R29 2.07310 -0.00016 0.00076 -0.00027 0.00050 2.07359 R30 1.90670 -0.00001 0.00015 0.00014 0.00029 1.90700 R31 1.90643 -0.00004 0.00025 0.00014 0.00039 1.90682 R32 1.83277 -0.00020 0.00037 -0.00013 0.00024 1.83301 R33 1.86639 -0.00087 0.00145 -0.00039 0.00106 1.86746 R34 3.00595 0.00071 -0.00608 0.00109 -0.00499 3.00096 R35 1.83785 -0.00020 0.00041 0.00020 0.00061 1.83846 R36 3.02638 -0.00091 -0.00465 -0.00055 -0.00520 3.02119 R37 1.85817 0.00032 0.00001 0.00400 0.00400 1.86217 R38 3.00125 0.00023 -0.00568 -0.00139 -0.00707 2.99418 R39 1.86577 -0.00087 0.00192 0.00563 0.00755 1.87332 R40 2.79756 0.00016 0.00277 0.00254 0.00531 2.80287 R41 2.80861 0.00050 0.00264 0.00168 0.00433 2.81294 R42 2.99935 -0.00133 -0.00602 0.00049 -0.00553 2.99382 R43 3.11265 -0.00147 0.00254 -0.00028 0.00226 3.11491 R44 3.13709 -0.00208 0.01072 0.00624 0.01697 3.15406 A1 2.24165 0.00018 -0.00081 0.00051 -0.00030 2.24134 A2 2.01956 -0.00009 0.00038 0.00003 0.00042 2.01997 A3 2.02198 -0.00009 0.00042 -0.00054 -0.00012 2.02186 A4 1.98585 -0.00010 0.00001 -0.00006 -0.00009 1.98576 A5 2.19441 0.00003 -0.00032 -0.00029 -0.00059 2.19382 A6 2.10286 0.00007 0.00035 0.00028 0.00064 2.10351 A7 1.88151 -0.00050 0.00269 -0.00173 0.00095 1.88246 A8 1.92619 0.00027 -0.00115 0.00243 0.00127 1.92746 A9 1.94778 -0.00004 0.00039 -0.00105 -0.00067 1.94711 A10 1.88061 0.00024 -0.00504 0.00097 -0.00407 1.87655 A11 1.91477 0.00000 0.00303 -0.00208 0.00094 1.91570 A12 1.91156 0.00003 -0.00002 0.00145 0.00143 1.91299 A13 2.02551 0.00001 -0.00010 -0.00004 -0.00015 2.02536 A14 2.31646 -0.00007 0.00067 -0.00040 0.00027 2.31673 A15 1.94119 0.00006 -0.00055 0.00040 -0.00014 1.94105 A16 2.13214 0.00009 -0.00030 0.00021 -0.00009 2.13205 A17 2.07788 -0.00012 0.00019 -0.00035 -0.00017 2.07771 A18 2.07301 0.00003 0.00001 0.00022 0.00023 2.07324 A19 2.20117 0.00019 -0.00006 0.00057 0.00051 2.20168 A20 1.83760 -0.00018 0.00094 -0.00056 0.00035 1.83795 A21 2.24419 -0.00000 -0.00091 0.00006 -0.00083 2.24335 A22 1.98794 -0.00011 0.00029 -0.00026 -0.00001 1.98793 A23 1.92950 -0.00014 -0.00093 0.00031 -0.00064 1.92886 A24 1.89089 0.00004 0.00007 -0.00065 -0.00056 1.89033 A25 1.84687 0.00016 0.00144 0.00075 0.00226 1.84914 A26 1.93219 0.00007 -0.00193 0.00026 -0.00168 1.93050 A27 1.87329 -0.00002 0.00112 -0.00039 0.00070 1.87399 A28 1.77055 0.00001 0.00010 0.00106 0.00122 1.77176 A29 1.94193 0.00001 0.00070 -0.00004 0.00066 1.94259 A30 1.96614 0.00008 0.00029 -0.00137 -0.00110 1.96503 A31 1.88499 -0.00018 -0.00056 0.00068 0.00012 1.88510 A32 1.94632 0.00005 0.00033 -0.00113 -0.00082 1.94550 A33 1.94544 0.00003 -0.00080 0.00084 0.00005 1.94549 A34 1.75728 0.00020 -0.00131 -0.00012 -0.00136 1.75592 A35 1.96459 0.00013 0.00082 -0.00075 0.00004 1.96464 A36 1.87735 0.00007 -0.00124 0.00053 -0.00072 1.87663 A37 2.01687 -0.00028 0.00027 -0.00001 0.00023 2.01710 A38 1.87402 -0.00015 0.00067 0.00073 0.00140 1.87542 A39 1.95866 0.00005 0.00051 -0.00028 0.00025 1.95891 A40 1.98158 -0.00078 0.00057 0.00105 0.00159 1.98317 A41 1.86031 0.00013 -0.00043 0.00035 0.00000 1.86031 A42 1.91234 0.00011 -0.00174 -0.00069 -0.00244 1.90990 A43 1.88220 0.00041 0.00036 -0.00117 -0.00084 1.88136 A44 1.90125 0.00011 0.00196 -0.00088 0.00110 1.90235 A45 1.92558 0.00003 -0.00079 0.00142 0.00061 1.92619 A46 2.07035 -0.00003 -0.00222 0.00031 -0.00186 2.06849 A47 2.08639 0.00006 -0.00270 0.00063 -0.00202 2.08437 A48 2.08805 -0.00003 -0.00226 0.00011 -0.00209 2.08597 A49 2.06727 0.00002 0.00023 0.00004 0.00027 2.06754 A50 1.95289 -0.00028 0.00056 -0.00072 -0.00016 1.95273 A51 1.81491 -0.00001 0.00042 -0.00027 0.00016 1.81507 A52 1.84511 0.00023 -0.00088 0.00052 -0.00031 1.84480 A53 2.22437 0.00018 0.00124 -0.00020 0.00117 2.22554 A54 2.20453 -0.00040 -0.00227 0.00121 -0.00093 2.20360 A55 1.88837 0.00012 -0.00349 0.00301 -0.00048 1.88788 A56 1.85096 -0.00018 -0.00019 0.00572 0.00553 1.85649 A57 1.97551 0.00030 -0.00101 -0.00432 -0.00533 1.97018 A58 1.92018 -0.00314 0.01541 -0.01793 -0.00252 1.91766 A59 1.89100 0.00067 -0.00495 -0.00241 -0.00736 1.88364 A60 1.92714 -0.00042 -0.00086 0.00052 -0.00015 1.92699 A61 2.09542 0.00029 0.00279 0.00207 0.00486 2.10028 A62 1.98616 -0.00742 -0.04182 0.00347 -0.03835 1.94781 A63 1.80273 -0.00095 -0.00778 0.00595 -0.00190 1.80083 A64 2.01086 0.00104 0.00194 -0.00378 -0.00180 2.00906 A65 1.81425 0.00228 0.01009 0.00854 0.01863 1.83288 A66 2.07243 0.00077 0.00690 0.00223 0.00914 2.08157 A67 1.81129 -0.00184 0.01199 -0.00794 0.00402 1.81531 A68 1.92499 -0.00128 -0.02078 -0.00416 -0.02492 1.90007 A69 2.08175 0.00046 0.01030 0.00141 0.01150 2.09325 A70 1.77110 -0.00251 -0.00003 0.00597 0.00586 1.77696 A71 1.81520 0.00010 0.00032 -0.00334 -0.00307 1.81213 A72 2.05880 0.00095 0.00423 -0.00660 -0.00250 2.05630 A73 1.90131 -0.00109 -0.02241 -0.00182 -0.02419 1.87712 A74 1.80230 0.00233 0.00854 0.00533 0.01389 1.81619 D1 -0.00174 0.00001 -0.00120 0.00004 -0.00116 -0.00290 D2 -3.13898 -0.00002 0.00094 -0.00130 -0.00035 -3.13933 D3 0.00223 0.00003 0.00018 -0.00035 -0.00017 0.00206 D4 3.13946 0.00005 -0.00196 0.00098 -0.00098 3.13848 D5 0.00544 0.00033 -0.00581 0.01012 0.00431 0.00975 D6 3.13511 0.00015 -0.00172 0.00276 0.00104 3.13614 D7 -0.01285 -0.00015 0.00194 -0.00547 -0.00352 -0.01637 D8 -3.01545 -0.00022 0.01420 -0.01712 -0.00292 -3.01837 D9 3.13997 0.00003 -0.00190 0.00148 -0.00043 3.13955 D10 0.13738 -0.00004 0.01035 -0.01018 0.00018 0.13755 D11 -3.05830 -0.00019 0.00767 -0.01475 -0.00705 -3.06535 D12 1.14823 -0.00022 0.00629 -0.01576 -0.00949 1.13874 D13 -0.89995 -0.00014 0.00542 -0.01508 -0.00965 -0.90960 D14 -1.00867 -0.00004 0.00255 -0.01324 -0.01067 -1.01934 D15 -3.08533 -0.00007 0.00117 -0.01425 -0.01311 -3.09844 D16 1.14968 0.00001 0.00029 -0.01357 -0.01327 1.13641 D17 1.12114 0.00016 0.00198 -0.01041 -0.00841 1.11273 D18 -0.95552 0.00013 0.00060 -0.01143 -0.01086 -0.96637 D19 -3.00369 0.00021 -0.00027 -0.01074 -0.01102 -3.01471 D20 -2.65608 0.00011 0.02086 0.00857 0.02943 -2.62665 D21 1.54820 -0.00008 0.02351 0.00611 0.02962 1.57783 D22 -0.53173 -0.00025 0.02478 0.00497 0.02976 -0.50196 D23 3.12092 0.00014 -0.00528 0.00430 -0.00098 3.11994 D24 -0.00157 -0.00001 0.00079 -0.00029 0.00050 -0.00106 D25 -0.03001 -0.00008 -0.00143 -0.00225 -0.00368 -0.03369 D26 3.13069 -0.00023 0.00465 -0.00684 -0.00219 3.12849 D27 0.00237 0.00005 -0.00197 -0.00005 -0.00202 0.00035 D28 3.12244 0.00015 -0.00355 0.00292 -0.00063 3.12181 D29 -3.13186 0.00022 -0.00502 0.00512 0.00010 -3.13176 D30 -0.01179 0.00032 -0.00660 0.00809 0.00149 -0.01030 D31 -3.12846 -0.00019 0.00389 -0.00480 -0.00091 -3.12937 D32 0.00414 -0.00040 0.00761 -0.01112 -0.00351 0.00062 D33 3.00691 -0.00006 -0.01074 0.00088 -0.00987 2.99703 D34 0.16035 -0.00003 0.01497 -0.00303 0.01195 0.17229 D35 -0.15374 0.00009 -0.01680 0.00546 -0.01136 -0.16510 D36 -3.00030 0.00012 0.00891 0.00154 0.01046 -2.98983 D37 0.00128 -0.00001 0.00061 0.00030 0.00091 0.00219 D38 -3.12186 -0.00016 0.00648 -0.00413 0.00235 -3.11952 D39 -0.00254 -0.00006 0.00147 0.00035 0.00182 -0.00072 D40 -3.11758 -0.00017 0.00340 -0.00332 0.00009 -3.11749 D41 0.01411 -0.00011 0.00285 -0.00178 0.00106 0.01518 D42 3.01878 0.00002 -0.00887 0.00955 0.00069 3.01946 D43 3.13346 -0.00001 0.00123 0.00130 0.00252 3.13599 D44 -0.14506 0.00012 -0.01049 0.01264 0.00215 -0.14291 D45 -1.57201 -0.00005 -0.00626 -0.00657 -0.01282 -1.58483 D46 2.71009 0.00015 -0.00596 -0.00788 -0.01385 2.69624 D47 0.51083 0.00005 -0.00567 -0.00791 -0.01358 0.49725 D48 0.55108 -0.00018 -0.00625 -0.00581 -0.01205 0.53904 D49 -1.45001 0.00002 -0.00595 -0.00713 -0.01308 -1.46308 D50 2.63393 -0.00008 -0.00566 -0.00716 -0.01281 2.62112 D51 2.57536 -0.00008 -0.00509 -0.00573 -0.01079 2.56456 D52 0.57427 0.00012 -0.00479 -0.00704 -0.01183 0.56244 D53 -1.62498 0.00002 -0.00450 -0.00707 -0.01156 -1.63654 D54 1.95375 0.00009 0.01190 0.00692 0.01882 1.97257 D55 -0.20654 0.00020 0.01118 0.00657 0.01776 -0.18877 D56 -2.27046 0.00005 0.01213 0.00608 0.01822 -2.25224 D57 -0.65451 0.00005 -0.00000 0.00335 0.00332 -0.65119 D58 -2.81226 0.00020 0.00009 0.00381 0.00388 -2.80838 D59 1.30440 -0.00001 -0.00022 0.00427 0.00405 1.30845 D60 1.38850 -0.00001 0.00061 0.00407 0.00468 1.39318 D61 -0.76925 0.00013 0.00070 0.00453 0.00523 -0.76401 D62 -2.93577 -0.00007 0.00040 0.00500 0.00541 -2.93036 D63 -2.75143 -0.00007 -0.00055 0.00486 0.00429 -2.74713 D64 1.37401 0.00008 -0.00046 0.00532 0.00485 1.37886 D65 -0.79251 -0.00013 -0.00077 0.00579 0.00502 -0.78749 D66 -1.23787 -0.00008 -0.00186 -0.00161 -0.00345 -1.24132 D67 3.11659 0.00000 -0.00204 -0.00321 -0.00528 3.11131 D68 0.97279 0.00005 -0.00156 -0.00280 -0.00436 0.96843 D69 2.63182 0.00023 0.00748 -0.00004 0.00744 2.63926 D70 0.56212 0.00009 0.00700 0.00056 0.00756 0.56968 D71 -1.52144 -0.00008 0.00913 -0.00096 0.00816 -1.51328 D72 -1.53015 0.00038 0.00772 -0.00104 0.00669 -1.52346 D73 2.68334 0.00023 0.00724 -0.00044 0.00681 2.69015 D74 0.59978 0.00007 0.00937 -0.00196 0.00741 0.60719 D75 0.67035 0.00012 0.00915 -0.00081 0.00834 0.67868 D76 -1.39935 -0.00002 0.00867 -0.00022 0.00846 -1.39089 D77 2.80027 -0.00019 0.01080 -0.00173 0.00905 2.80933 D78 3.07644 -0.00018 -0.00464 0.00674 0.00213 3.07857 D79 1.07082 -0.00034 -0.00371 0.00744 0.00371 1.07453 D80 -1.08585 0.00004 -0.00528 0.00668 0.00140 -1.08446 D81 -2.40156 -0.00025 0.00083 -0.00361 -0.00281 -2.40437 D82 0.90631 -0.00039 0.01530 -0.01746 -0.00219 0.90412 D83 -0.34450 -0.00028 0.00087 -0.00331 -0.00242 -0.34692 D84 2.96337 -0.00042 0.01533 -0.01717 -0.00180 2.96157 D85 1.74556 0.00006 0.00123 -0.00279 -0.00156 1.74400 D86 -1.22977 -0.00008 0.01570 -0.01664 -0.00094 -1.23070 D87 -0.22781 -0.00013 -0.01172 -0.00459 -0.01632 -0.24414 D88 -2.36147 0.00050 -0.01234 -0.00539 -0.01775 -2.37922 D89 1.84712 0.00009 -0.01448 -0.00444 -0.01892 1.82821 D90 -0.64456 0.00106 0.05580 0.05892 0.11471 -0.52986 D91 -2.93263 0.00008 0.05175 0.05376 0.10551 -2.82711 D92 1.24230 -0.00050 0.06946 0.05516 0.12462 1.36692 D93 2.91734 -0.00115 -0.19867 -0.06572 -0.26441 2.65293 D94 -1.11510 -0.00002 -0.19785 -0.06388 -0.26172 -1.37682 D95 1.02825 -0.00269 -0.21094 -0.07434 -0.28527 0.74298 D96 -1.15067 -0.00106 -0.21179 -0.07701 -0.28861 -1.43927 D97 2.83783 -0.00039 -0.22504 -0.07454 -0.29970 2.53814 D98 0.97080 -0.00211 -0.23428 -0.08121 -0.31557 0.65522 D99 2.98991 -0.00086 0.00471 -0.01505 -0.01039 2.97952 D100 0.68125 0.00006 -0.01220 -0.01736 -0.02956 0.65169 D101 -1.41617 -0.00086 0.00745 -0.01522 -0.00772 -1.42389 D102 3.06867 0.00094 0.01949 0.02814 0.04752 3.11619 D103 -1.33402 0.00005 0.01841 0.03478 0.05326 -1.28076 D104 0.90368 -0.00100 0.02242 0.02972 0.05217 0.95585 D105 -1.29766 -0.00070 0.02584 0.02600 0.05167 -1.24600 D106 0.93983 -0.00072 0.02500 0.02453 0.04969 0.98952 D107 -3.14130 0.00121 0.02290 0.01888 0.04179 -3.09951 Item Value Threshold Converged? Maximum Force 0.007420 0.002500 NO RMS Force 0.000765 0.001667 YES Maximum Displacement 0.555212 0.010000 NO RMS Displacement 0.077041 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363587 0.000000 3 C 7.027738 4.409862 0.000000 4 C 2.671186 2.123233 5.962171 0.000000 5 C 2.307809 3.519837 7.226136 1.410685 0.000000 6 C 2.224379 2.205154 5.209872 1.396566 2.381271 7 C 6.498020 4.070299 1.522477 5.618233 6.916841 8 C 5.957263 4.689542 2.571175 5.750076 6.885428 9 C 4.424678 3.759746 3.218913 4.396927 5.432559 10 C 4.400249 2.559926 3.367893 3.634605 4.876423 11 N 3.539658 4.286780 8.204592 2.418746 1.352507 12 N 1.337668 4.437719 7.678089 2.377898 1.348212 13 N 1.339091 3.525440 5.825163 2.445206 2.815610 14 N 4.032027 1.311513 5.554448 1.382414 2.558917 15 N 3.563579 1.387684 4.080477 2.206501 3.522844 16 O 6.447320 5.431430 3.760875 6.448636 7.552482 17 O 3.995725 4.646381 4.553142 4.764542 5.539208 18 O 11.757172 8.841706 5.742380 10.295441 11.361232 19 O 9.834276 7.158181 5.016626 8.322757 9.249815 20 O 9.364784 5.411344 3.842240 7.326701 8.606909 21 O 11.096049 7.551158 5.557703 9.161107 10.270866 22 O 7.604167 4.429052 3.121031 5.837813 6.944070 23 O 5.693774 2.786629 2.432301 4.475119 5.834468 24 O 7.899407 4.549541 1.448084 6.391738 7.721760 25 O 9.623003 6.483149 3.315962 8.102647 9.289463 26 P 10.554043 7.416531 4.835318 8.902849 9.984647 27 P 8.406191 4.919069 2.631411 6.654261 7.896392 28 H 1.087765 5.397783 7.706869 3.758684 3.271486 29 H 5.422912 1.080004 4.037804 3.178341 4.553203 30 H 7.768748 5.478669 1.095665 6.930557 8.143993 31 H 6.347143 3.992947 1.093643 5.304806 6.485072 32 H 7.433311 4.804219 2.137690 6.494658 7.827754 33 H 6.471155 5.500268 2.676348 6.449336 7.509030 34 H 4.325159 3.684292 2.986155 4.196322 5.174166 35 H 4.553529 3.130809 4.245925 4.027550 5.181550 36 H 3.836485 5.265790 9.057910 3.315298 2.037358 37 H 4.347990 4.094861 8.100894 2.624081 2.046567 38 H 7.408338 6.158208 3.892145 7.325348 8.468801 39 H 3.019371 4.362750 5.092904 4.077320 4.694988 40 H 11.608008 9.014236 5.775061 10.334600 11.344156 41 H 8.883833 6.222024 4.435078 7.340303 8.266160 42 H 10.168517 6.269768 4.591578 8.109966 9.341020 6 7 8 9 10 6 C 0.000000 7 C 4.669336 0.000000 8 C 4.546011 1.545005 0.000000 9 C 3.118259 2.387466 1.537688 0.000000 10 C 2.538202 2.342143 2.375079 1.549072 0.000000 11 N 3.645041 8.004108 8.112714 6.700269 6.046833 12 N 2.679489 7.277769 6.954941 5.427698 5.170888 13 N 1.345841 5.193299 4.655828 3.131579 3.091310 14 N 2.293180 5.329064 5.830533 4.716921 3.668150 15 N 1.378944 3.474436 3.674586 2.523841 1.466159 16 O 5.176988 2.444499 1.414466 2.389567 2.917560 17 O 3.375130 3.645320 2.438275 1.392070 2.489789 18 O 10.073675 7.197748 8.165770 8.758765 8.917567 19 O 8.283909 6.498941 7.403721 7.566854 7.666277 20 O 7.259025 4.734371 6.204660 6.589615 5.983679 21 O 9.200110 6.847814 8.126391 8.510629 8.221382 22 O 5.785639 4.335565 5.411533 5.366138 5.121569 23 O 3.656061 1.436929 2.381549 2.377810 1.415156 24 O 5.885194 2.401455 3.807678 4.409154 4.123426 25 O 7.783879 4.725753 5.847644 6.429100 6.433681 26 P 8.787026 6.272671 7.372947 7.796998 7.767460 27 P 6.430958 3.845841 5.148739 5.491704 5.185704 28 H 3.212779 7.138323 6.393322 4.898286 5.114801 29 H 3.229677 3.782076 4.727981 4.125237 2.842163 30 H 6.103527 2.164086 2.817006 3.760093 4.222012 31 H 4.630426 2.176645 2.874589 3.022527 3.282320 32 H 5.571942 1.096714 2.186937 3.305327 3.114738 33 H 5.254083 2.214202 1.100021 2.193784 3.346157 34 H 3.071403 2.705774 2.146569 1.104702 2.155579 35 H 2.916645 2.976304 2.828908 2.175897 1.097298 36 H 4.417143 8.877414 8.890256 7.433275 6.898232 37 H 3.995473 7.996625 8.293928 6.972221 6.187730 38 H 6.088239 2.693157 1.948637 3.238569 3.731688 39 H 2.709273 4.277729 3.273096 1.920887 2.657391 40 H 10.054455 7.263372 8.072679 8.641915 8.961532 41 H 7.326999 5.863031 6.757021 6.783722 6.829499 42 H 8.106315 5.615134 7.049842 7.455753 6.923135 11 12 13 14 15 11 N 0.000000 12 N 2.324478 0.000000 13 N 4.167137 2.410135 0.000000 14 N 3.071693 3.719386 3.589224 0.000000 15 N 4.624922 4.037098 2.454609 2.261237 0.000000 16 O 8.814455 7.531981 5.147776 6.583867 4.361357 17 O 6.880543 5.207419 2.824505 5.407268 3.273486 18 O 11.898914 12.043550 10.837499 9.566837 9.122717 19 O 9.681591 9.962115 9.080023 7.653861 7.531903 20 O 9.101887 9.541216 8.349705 6.259934 6.062975 21 O 10.628397 11.182916 10.211773 8.173427 8.185356 22 O 7.482166 7.750589 6.744760 5.060999 4.895737 23 O 6.865485 6.332886 4.420045 4.083329 2.328177 24 O 8.541793 8.381441 6.730623 5.679462 4.636529 25 O 9.945178 9.981337 8.599517 7.359470 6.717788 26 P 10.468460 10.755162 9.656888 8.094057 7.828949 27 P 8.523657 8.686889 7.385935 5.804994 5.312514 28 H 4.381633 2.058213 2.060664 5.118791 4.483249 29 H 5.201504 5.514463 4.508812 2.130595 2.148109 30 H 9.154588 8.499610 6.571179 6.602498 5.050742 31 H 7.436955 6.927455 5.242681 4.985546 3.669560 32 H 8.890808 8.219769 6.109537 6.105253 4.320499 33 H 8.737362 7.499287 5.242873 6.583094 4.500051 34 H 6.385691 5.213124 3.162975 4.513938 2.608122 35 H 6.360187 5.382499 3.282266 4.147055 2.097872 36 H 1.009140 2.506664 4.711761 4.069708 5.508545 37 H 1.009046 3.234059 4.768149 2.791608 4.726056 38 H 9.712327 8.484255 6.105810 7.364540 5.188251 39 H 6.046160 4.259533 1.910383 4.912607 2.991137 40 H 11.923826 11.937037 10.719399 9.721167 9.181891 41 H 8.709054 8.990679 8.145986 6.687247 6.608281 42 H 9.763853 10.296924 9.194911 7.028966 6.957907 16 17 18 19 20 16 O 0.000000 17 O 2.694570 0.000000 18 O 9.312738 10.022145 0.000000 19 O 8.721270 8.803434 2.497121 0.000000 20 O 7.136612 7.979131 4.545327 4.099362 0.000000 21 O 9.235780 9.877032 2.592475 2.659757 2.757678 22 O 6.678936 6.682453 4.509253 2.783050 2.660847 23 O 3.045422 3.606084 7.888615 6.873345 4.733649 24 O 4.798948 5.784979 5.127345 4.584555 2.459287 25 O 6.978122 7.759691 2.568135 2.559085 2.561313 26 P 8.562060 9.115569 1.588042 1.598744 3.202760 27 P 6.271268 6.874233 4.083048 3.234051 1.584454 28 H 6.782904 4.187488 12.479188 10.589482 10.289794 29 H 5.462400 5.195044 8.245441 6.739141 4.494681 30 H 3.934460 4.959551 5.398947 5.032090 4.354479 31 H 4.228998 4.338870 5.782597 4.613176 4.110263 32 H 2.545422 4.418983 7.345118 6.980298 4.758661 33 H 2.085585 2.884693 7.807510 7.162406 6.500079 34 H 3.318934 2.078986 8.124317 6.752334 6.299102 35 H 2.823135 2.615008 9.873347 8.715075 6.746355 36 H 9.586767 7.492952 12.648390 10.368467 10.028367 37 H 9.051875 7.333616 11.483129 9.261085 8.572822 38 H 0.969988 3.608325 9.156383 8.829122 7.168669 39 H 3.602922 0.988215 10.445758 9.020905 8.289699 40 H 9.259961 9.839120 0.972870 2.500320 5.181456 41 H 8.097529 8.017660 3.324280 0.985420 3.787287 42 H 8.019306 8.847408 3.959006 3.750173 0.991320 21 22 23 24 25 21 O 0.000000 22 O 3.506944 0.000000 23 O 7.099787 4.326313 0.000000 24 O 4.477366 2.631848 2.873828 0.000000 25 O 2.549125 2.549492 5.340687 2.565231 0.000000 26 P 1.483215 3.065727 6.738662 4.061593 1.648337 27 P 3.063614 1.488541 4.071517 1.584264 1.669058 28 H 11.974493 8.469438 6.465130 8.691710 10.389471 29 H 6.799592 3.961321 2.510940 3.867426 5.847746 30 H 5.693015 3.710138 3.380478 2.062185 3.218606 31 H 5.581267 2.626179 2.680476 2.089000 3.482231 32 H 6.980842 4.936528 2.051482 2.561685 4.901096 33 H 8.112624 5.529493 3.309969 4.053596 5.691588 34 H 7.956137 4.689670 2.767147 4.219734 5.917123 35 H 9.124969 6.139656 2.070601 4.929238 7.355011 36 H 11.443189 8.299112 7.783724 9.452721 10.775197 37 H 10.049294 7.075435 6.818955 8.271861 9.578200 38 H 9.210240 6.955279 3.563617 4.833077 6.902003 39 H 10.170391 6.831458 3.963591 6.252526 8.193232 40 H 3.410955 4.703426 8.035847 5.396862 2.913524 41 H 3.023247 1.943044 6.111422 4.080685 2.583684 42 H 1.884641 3.027170 5.693621 3.256398 2.515770 26 27 28 29 30 26 P 0.000000 27 P 2.743797 0.000000 28 H 11.348555 9.258824 0.000000 29 H 6.796516 4.218419 6.440546 0.000000 30 H 4.781133 3.102884 8.353679 5.133449 0.000000 31 H 4.780051 2.704751 7.038870 3.807977 1.789051 32 H 6.509259 4.139404 8.063610 4.352263 2.509748 33 H 7.190592 5.287251 6.812208 5.549540 2.518327 34 H 7.158820 5.044341 4.840888 4.093943 3.517243 35 H 8.735077 6.096423 5.185089 3.414685 5.034859 36 H 11.245905 9.403388 4.487583 6.197043 9.972087 37 H 10.006391 8.122282 5.267384 4.868836 9.087344 38 H 8.528142 6.364480 7.738229 6.058879 3.860118 39 H 9.452651 7.200649 3.212035 5.086232 5.613650 40 H 2.160989 4.451785 12.267532 8.515483 5.327960 41 H 2.144337 2.751696 9.661552 5.857817 4.619279 42 H 2.664481 2.111877 11.092630 5.379465 4.963364 31 32 33 34 35 31 H 0.000000 32 H 3.060637 0.000000 33 H 2.916824 2.785958 0.000000 34 H 2.441062 3.766311 2.408709 0.000000 35 H 4.310112 3.472217 3.882939 3.047141 0.000000 36 H 8.245874 9.792497 9.464340 7.086040 7.193045 37 H 7.352409 8.843865 8.938924 6.624251 6.563325 38 H 4.548518 2.448421 2.306626 4.053655 3.661193 39 H 4.715542 5.125311 3.747065 2.323938 2.778087 40 H 5.724599 7.493939 7.602208 7.946485 9.945748 41 H 3.901118 6.441644 6.599186 5.949538 7.889749 42 H 4.805044 5.631399 7.252518 7.090910 7.715499 36 37 38 39 40 36 H 0.000000 37 H 1.743532 0.000000 38 H 10.503491 9.907048 0.000000 39 H 6.604493 6.576014 4.544094 0.000000 40 H 12.629725 11.572226 9.117893 10.264337 0.000000 41 H 9.406721 8.302535 8.292946 8.177599 3.334264 42 H 10.663076 9.189399 8.011187 9.155554 4.706996 41 42 41 H 0.000000 42 H 3.648243 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.414249 -0.689485 -1.310344 2 6 0 2.022285 -0.975194 1.419828 3 6 0 -1.091658 1.711532 -0.171316 4 6 0 3.690801 -1.802572 0.400211 5 6 0 4.727236 -2.573033 -0.167435 6 6 0 3.639528 -0.462247 0.011242 7 6 0 0.035899 2.462527 0.523348 8 6 0 0.986284 3.200790 -0.445556 9 6 0 2.055500 2.126517 -0.704783 10 6 0 2.153591 1.477438 0.698320 11 7 0 4.906745 -3.877427 0.141773 12 7 0 5.582405 -1.986362 -1.028934 13 7 0 4.479359 0.148618 -0.844805 14 7 0 2.671161 -2.106673 1.282779 15 7 0 2.546851 0.065367 0.666349 16 8 0 1.614128 4.298831 0.187558 17 8 0 3.240035 2.661218 -1.203614 18 8 0 -6.335935 -0.290488 -1.381437 19 8 0 -4.351733 -1.763354 -1.740908 20 8 0 -3.334398 -0.503916 2.025207 21 8 0 -5.464381 -1.613976 0.670317 22 8 0 -2.088697 -1.245755 -0.205939 23 8 0 0.861265 1.553613 1.269948 24 8 0 -1.954722 1.160177 0.852440 25 8 0 -4.099625 0.319860 -0.276129 26 15 0 -5.113089 -0.938454 -0.602550 27 15 0 -2.759462 -0.178046 0.585154 28 1 0 6.127287 -0.262063 -2.011858 29 1 0 1.149131 -0.820148 2.036245 30 1 0 -1.694034 2.399126 -0.775336 31 1 0 -0.708088 0.906556 -0.804516 32 1 0 -0.407828 3.165142 1.239043 33 1 0 0.486962 3.504939 -1.377338 34 1 0 1.615427 1.376945 -1.386578 35 1 0 2.874681 2.035303 1.308958 36 1 0 5.581576 -4.409501 -0.387249 37 1 0 4.202069 -4.361340 0.677902 38 1 0 0.947235 4.989206 0.327252 39 1 0 3.875322 1.908081 -1.279536 40 1 0 -6.135515 -0.108311 -2.315845 41 1 0 -3.393423 -1.830891 -1.521510 42 1 0 -4.227984 -0.917523 1.910537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2671151 0.0813991 0.0689651 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3077.6635339208 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95757753 A.U. after 12 cycles Convg = 0.5268D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018284626 RMS 0.001573280 Step number 35 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.46D-01 RLast= 7.49D-01 DXMaxT set to 4.27D-01 Eigenvalues --- 0.00254 0.00275 0.00418 0.00521 0.00666 Eigenvalues --- 0.01091 0.01382 0.01828 0.02005 0.02108 Eigenvalues --- 0.02193 0.02233 0.02342 0.02374 0.02566 Eigenvalues --- 0.02662 0.02897 0.03023 0.03112 0.03343 Eigenvalues --- 0.03525 0.04178 0.04336 0.04665 0.05150 Eigenvalues --- 0.05322 0.05410 0.05417 0.05517 0.05625 Eigenvalues --- 0.05689 0.05977 0.06132 0.06504 0.07042 Eigenvalues --- 0.07358 0.07645 0.08951 0.09917 0.10720 Eigenvalues --- 0.11666 0.13648 0.13825 0.14090 0.14466 Eigenvalues --- 0.14832 0.15368 0.15731 0.15972 0.15999 Eigenvalues --- 0.16001 0.16008 0.16063 0.16232 0.16465 Eigenvalues --- 0.16714 0.17458 0.17558 0.18972 0.19139 Eigenvalues --- 0.20082 0.21115 0.21742 0.22050 0.23108 Eigenvalues --- 0.23777 0.23855 0.24063 0.24563 0.25008 Eigenvalues --- 0.25020 0.25751 0.25991 0.26142 0.27857 Eigenvalues --- 0.28132 0.28947 0.31451 0.33990 0.34040 Eigenvalues --- 0.34198 0.34227 0.34318 0.34384 0.37794 Eigenvalues --- 0.38881 0.39000 0.39681 0.39996 0.41365 Eigenvalues --- 0.43192 0.44059 0.44644 0.45851 0.48110 Eigenvalues --- 0.49040 0.50414 0.51051 0.51175 0.51840 Eigenvalues --- 0.52981 0.53697 0.54646 0.55501 0.57009 Eigenvalues --- 0.61110 0.61141 0.62488 0.65169 0.76443 Eigenvalues --- 0.76675 0.78384 0.80981 0.91619 0.93781 Eigenvalues --- 0.99255 0.99447 0.99723 1.01633 1.04181 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.15861 0.73896 0.33481 0.58374 -0.55552 DIIS coeff's: -0.19738 -0.18164 -0.17207 0.49536 -0.46378 DIIS coeff's: 0.32623 -0.55751 0.28166 0.20853 Cosine: 0.920 > 0.000 Length: 1.535 GDIIS step was calculated using 14 of the last 14 vectors. Maximum step size ( 0.427) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.04362185 RMS(Int)= 0.00258463 Iteration 2 RMS(Cart)= 0.00279434 RMS(Int)= 0.00004093 Iteration 3 RMS(Cart)= 0.00002008 RMS(Int)= 0.00003885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003885 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52783 0.00001 0.00009 0.00001 0.00009 2.52792 R2 2.53051 0.00015 0.00003 -0.00003 -0.00001 2.53051 R3 2.05558 -0.00014 0.00005 -0.00021 -0.00016 2.05542 R4 2.47840 -0.00002 0.00052 -0.00006 0.00046 2.47886 R5 2.62234 -0.00028 -0.00101 -0.00003 -0.00101 2.62133 R6 2.04091 -0.00009 -0.00002 -0.00012 -0.00014 2.04077 R7 2.87706 0.00014 0.00083 -0.00005 0.00078 2.87784 R8 2.73648 0.00077 -0.00101 0.00073 -0.00027 2.73621 R9 2.07051 0.00004 0.00032 0.00001 0.00033 2.07084 R10 2.06669 -0.00008 0.00022 -0.00039 -0.00017 2.06652 R11 2.66581 0.00009 0.00019 0.00007 0.00027 2.66608 R12 2.63913 0.00044 0.00018 0.00034 0.00052 2.63965 R13 2.61238 -0.00036 -0.00042 -0.00019 -0.00065 2.61174 R14 2.55587 0.00004 -0.00062 -0.00001 -0.00063 2.55524 R15 2.54775 -0.00019 0.00000 -0.00007 -0.00007 2.54768 R16 2.54327 0.00013 0.00031 -0.00009 0.00023 2.54350 R17 2.60583 0.00024 0.00004 -0.00026 -0.00019 2.60563 R18 2.91964 -0.00022 -0.00106 -0.00003 -0.00107 2.91857 R19 2.71540 0.00060 0.00021 0.00066 0.00089 2.71629 R20 2.07249 -0.00007 -0.00018 -0.00005 -0.00022 2.07227 R21 2.90581 -0.00065 -0.00191 0.00020 -0.00172 2.90409 R22 2.67295 0.00019 0.00000 0.00019 0.00019 2.67315 R23 2.07874 -0.00022 -0.00001 -0.00021 -0.00022 2.07852 R24 2.92732 -0.00073 -0.00033 0.00093 0.00057 2.92789 R25 2.63063 -0.00189 -0.00026 -0.00053 -0.00078 2.62985 R26 2.08759 0.00002 -0.00040 0.00024 -0.00016 2.08742 R27 2.77064 -0.00023 0.00118 -0.00008 0.00111 2.77175 R28 2.67426 0.00075 -0.00075 0.00108 0.00032 2.67458 R29 2.07359 -0.00025 -0.00052 -0.00014 -0.00066 2.07293 R30 1.90700 -0.00006 -0.00012 -0.00018 -0.00030 1.90670 R31 1.90682 -0.00012 -0.00017 -0.00019 -0.00035 1.90647 R32 1.83301 -0.00031 -0.00001 -0.00016 -0.00017 1.83284 R33 1.86746 -0.00145 -0.00045 -0.00071 -0.00116 1.86630 R34 3.00096 0.00274 0.00291 0.00068 0.00359 3.00456 R35 1.83846 -0.00062 0.00005 -0.00051 -0.00046 1.83800 R36 3.02119 -0.00126 0.00409 0.00022 0.00431 3.02549 R37 1.86217 0.00340 -0.00428 0.00137 -0.00291 1.85927 R38 2.99418 0.00031 0.00458 0.00004 0.00462 2.99881 R39 1.87332 0.00152 -0.00486 0.00052 -0.00434 1.86898 R40 2.80287 -0.00027 -0.00283 -0.00016 -0.00299 2.79988 R41 2.81294 0.00034 -0.00275 -0.00022 -0.00297 2.80996 R42 2.99382 0.00070 0.00430 -0.00036 0.00394 2.99776 R43 3.11491 0.00253 -0.00382 0.00039 -0.00343 3.11147 R44 3.15406 0.00036 -0.00919 0.00058 -0.00861 3.14546 A1 2.24134 0.00029 0.00031 0.00024 0.00055 2.24189 A2 2.01997 -0.00020 -0.00034 -0.00010 -0.00044 2.01953 A3 2.02186 -0.00009 0.00002 -0.00013 -0.00011 2.02175 A4 1.98576 0.00006 -0.00014 0.00003 0.00003 1.98579 A5 2.19382 -0.00002 0.00040 -0.00028 0.00011 2.19392 A6 2.10351 -0.00004 -0.00036 0.00022 -0.00015 2.10336 A7 1.88246 -0.00054 -0.00074 -0.00106 -0.00180 1.88066 A8 1.92746 0.00019 -0.00045 0.00086 0.00041 1.92787 A9 1.94711 -0.00000 0.00113 -0.00071 0.00041 1.94752 A10 1.87655 0.00038 0.00199 0.00103 0.00302 1.87957 A11 1.91570 -0.00003 -0.00042 -0.00116 -0.00158 1.91413 A12 1.91299 0.00000 -0.00145 0.00105 -0.00040 1.91259 A13 2.02536 0.00020 -0.00002 0.00018 0.00016 2.02551 A14 2.31673 -0.00031 -0.00019 -0.00015 -0.00038 2.31634 A15 1.94105 0.00012 0.00024 -0.00002 0.00022 1.94127 A16 2.13205 0.00011 -0.00016 0.00022 0.00006 2.13212 A17 2.07771 -0.00002 0.00018 -0.00021 -0.00001 2.07770 A18 2.07324 -0.00008 0.00001 -0.00001 -0.00000 2.07324 A19 2.20168 -0.00028 -0.00009 -0.00011 -0.00023 2.20145 A20 1.83795 -0.00033 -0.00044 -0.00009 -0.00047 1.83748 A21 2.24335 0.00061 0.00062 0.00018 0.00073 2.24408 A22 1.98793 -0.00015 0.00069 -0.00036 0.00030 1.98822 A23 1.92886 -0.00037 0.00196 -0.00064 0.00128 1.93014 A24 1.89033 0.00021 -0.00034 -0.00016 -0.00049 1.88984 A25 1.84914 0.00024 -0.00238 0.00004 -0.00224 1.84690 A26 1.93050 -0.00002 0.00146 0.00095 0.00241 1.93291 A27 1.87399 0.00008 -0.00153 0.00020 -0.00134 1.87265 A28 1.77176 -0.00017 -0.00200 0.00054 -0.00141 1.77035 A29 1.94259 0.00002 0.00029 -0.00046 -0.00015 1.94244 A30 1.96503 0.00011 -0.00013 0.00135 0.00119 1.96622 A31 1.88510 -0.00004 -0.00045 -0.00076 -0.00124 1.88387 A32 1.94550 0.00006 0.00069 0.00038 0.00105 1.94655 A33 1.94549 0.00000 0.00129 -0.00098 0.00033 1.94582 A34 1.75592 0.00064 0.00167 -0.00014 0.00151 1.75743 A35 1.96464 -0.00017 0.00170 -0.00089 0.00081 1.96544 A36 1.87663 0.00007 0.00015 0.00051 0.00066 1.87729 A37 2.01710 -0.00045 -0.00351 0.00209 -0.00141 2.01569 A38 1.87542 -0.00031 0.00189 -0.00227 -0.00034 1.87508 A39 1.95891 0.00026 -0.00144 0.00050 -0.00090 1.95801 A40 1.98317 -0.00052 -0.00307 0.00021 -0.00284 1.98033 A41 1.86031 -0.00016 0.00186 -0.00018 0.00168 1.86199 A42 1.90990 0.00017 0.00060 0.00048 0.00109 1.91098 A43 1.88136 0.00035 0.00256 -0.00031 0.00221 1.88357 A44 1.90235 0.00006 -0.00098 -0.00011 -0.00105 1.90130 A45 1.92619 0.00012 -0.00094 -0.00011 -0.00103 1.92517 A46 2.06849 -0.00003 0.00208 -0.00001 0.00212 2.07062 A47 2.08437 0.00007 0.00193 0.00027 0.00226 2.08663 A48 2.08597 -0.00004 0.00233 -0.00014 0.00224 2.08821 A49 2.06754 -0.00009 -0.00027 0.00003 -0.00025 2.06730 A50 1.95273 -0.00009 -0.00011 -0.00013 -0.00021 1.95251 A51 1.81507 0.00004 -0.00022 -0.00002 -0.00020 1.81487 A52 1.84480 0.00013 0.00046 0.00004 0.00043 1.84523 A53 2.22554 -0.00062 0.00080 -0.00050 0.00003 2.22558 A54 2.20360 0.00052 0.00084 0.00040 0.00098 2.20458 A55 1.88788 0.00031 -0.00058 0.00103 0.00045 1.88834 A56 1.85649 -0.00177 -0.00604 0.00237 -0.00367 1.85282 A57 1.97018 -0.00010 0.00220 0.00013 0.00233 1.97251 A58 1.91766 -0.00321 -0.00161 0.00132 -0.00030 1.91737 A59 1.88364 0.00325 0.00161 0.00587 0.00748 1.89112 A60 1.92699 -0.00048 -0.00038 -0.00008 -0.00032 1.92667 A61 2.10028 0.00103 -0.00282 0.00045 -0.00238 2.09790 A62 1.94781 0.01828 0.02494 0.00281 0.02775 1.97555 A63 1.80083 0.00122 0.00071 -0.00054 0.00024 1.80106 A64 2.00906 -0.00172 -0.00059 0.00219 0.00164 2.01070 A65 1.83288 -0.00226 -0.00966 -0.00010 -0.00973 1.82315 A66 2.08157 -0.00040 -0.00384 -0.00181 -0.00565 2.07592 A67 1.81531 0.00083 -0.00346 0.00134 -0.00210 1.81321 A68 1.90007 0.00220 0.01486 -0.00095 0.01393 1.91400 A69 2.09325 -0.00164 -0.00521 -0.00079 -0.00594 2.08731 A70 1.77696 -0.00050 -0.00351 -0.00152 -0.00497 1.77199 A71 1.81213 0.00510 -0.00095 0.00273 0.00186 1.81399 A72 2.05630 -0.00183 0.00134 -0.00154 -0.00021 2.05610 A73 1.87712 0.00223 0.01566 -0.00027 0.01541 1.89253 A74 1.81619 -0.00282 -0.00925 0.00241 -0.00674 1.80945 D1 -0.00290 0.00004 0.00041 0.00023 0.00063 -0.00227 D2 -3.13933 -0.00003 0.00065 -0.00067 -0.00003 -3.13936 D3 0.00206 0.00002 0.00028 0.00024 0.00052 0.00258 D4 3.13848 0.00009 0.00004 0.00114 0.00118 3.13966 D5 0.00975 0.00009 0.00026 0.00180 0.00207 0.01182 D6 3.13614 0.00007 0.00167 -0.00047 0.00120 3.13734 D7 -0.01637 0.00006 0.00262 -0.00297 -0.00036 -0.01674 D8 -3.01837 -0.00018 -0.00924 -0.00257 -0.01176 -3.03013 D9 3.13955 0.00008 0.00131 -0.00082 0.00046 3.14001 D10 0.13755 -0.00016 -0.01055 -0.00042 -0.01094 0.12661 D11 -3.06535 -0.00019 0.00570 0.00231 0.00803 -3.05731 D12 1.13874 -0.00014 0.00686 0.00295 0.00979 1.14853 D13 -0.90960 -0.00016 0.00782 0.00317 0.01098 -0.89861 D14 -1.01934 0.00006 0.00742 0.00340 0.01084 -1.00850 D15 -3.09844 0.00011 0.00857 0.00405 0.01260 -3.08584 D16 1.13641 0.00009 0.00953 0.00426 0.01379 1.15020 D17 1.11273 0.00019 0.00601 0.00486 0.01090 1.12362 D18 -0.96637 0.00024 0.00717 0.00550 0.01266 -0.95372 D19 -3.01471 0.00022 0.00813 0.00572 0.01385 -3.00086 D20 -2.62665 0.00027 -0.01140 -0.00089 -0.01229 -2.63894 D21 1.57783 0.00013 -0.01156 -0.00189 -0.01345 1.56438 D22 -0.50196 -0.00008 -0.01074 -0.00311 -0.01385 -0.51581 D23 3.11994 0.00013 0.00230 0.00102 0.00332 3.12326 D24 -0.00106 -0.00002 -0.00053 0.00087 0.00034 -0.00072 D25 -0.03369 -0.00000 0.00079 0.00165 0.00244 -0.03124 D26 3.12849 -0.00016 -0.00204 0.00150 -0.00053 3.12796 D27 0.00035 0.00009 0.00134 -0.00041 0.00093 0.00128 D28 3.12181 0.00014 0.00354 -0.00132 0.00220 3.12401 D29 -3.13176 0.00020 0.00251 -0.00091 0.00162 -3.13014 D30 -0.01030 0.00025 0.00471 -0.00182 0.00290 -0.00741 D31 -3.12937 -0.00008 -0.00165 -0.00055 -0.00221 -3.13158 D32 0.00062 -0.00021 -0.00311 0.00006 -0.00305 -0.00243 D33 2.99703 -0.00004 0.00999 0.00078 0.01076 3.00780 D34 0.17229 -0.00005 -0.01402 0.00042 -0.01359 0.15871 D35 -0.16510 0.00012 0.01282 0.00093 0.01373 -0.15136 D36 -2.98983 0.00011 -0.01119 0.00057 -0.01062 -3.00045 D37 0.00219 -0.00003 -0.00025 -0.00080 -0.00104 0.00115 D38 -3.11952 -0.00018 -0.00298 -0.00094 -0.00392 -3.12343 D39 -0.00072 -0.00008 -0.00119 -0.00013 -0.00131 -0.00203 D40 -3.11749 -0.00013 -0.00388 0.00100 -0.00286 -3.12035 D41 0.01518 -0.00018 -0.00424 0.00272 -0.00152 0.01366 D42 3.01946 -0.00006 0.00737 0.00223 0.00960 3.02907 D43 3.13599 -0.00014 -0.00200 0.00178 -0.00022 3.13577 D44 -0.14291 -0.00003 0.00961 0.00129 0.01090 -0.13201 D45 -1.58483 0.00014 0.01550 0.00048 0.01597 -1.56885 D46 2.69624 0.00027 0.01694 0.00126 0.01819 2.71442 D47 0.49725 0.00017 0.01504 0.00188 0.01693 0.51418 D48 0.53904 -0.00023 0.01673 -0.00050 0.01620 0.55524 D49 -1.46308 -0.00011 0.01816 0.00027 0.01841 -1.44468 D50 2.62112 -0.00021 0.01627 0.00089 0.01715 2.63827 D51 2.56456 -0.00001 0.01435 0.00023 0.01457 2.57913 D52 0.56244 0.00012 0.01578 0.00100 0.01678 0.57922 D53 -1.63654 0.00001 0.01389 0.00162 0.01552 -1.62102 D54 1.97257 -0.00008 -0.02653 0.00003 -0.02650 1.94607 D55 -0.18877 0.00016 -0.02703 0.00082 -0.02618 -0.21496 D56 -2.25224 0.00002 -0.02677 -0.00039 -0.02717 -2.27942 D57 -0.65119 -0.00004 -0.00183 0.00014 -0.00172 -0.65291 D58 -2.80838 0.00018 0.00045 -0.00183 -0.00138 -2.80977 D59 1.30845 -0.00008 0.00101 -0.00224 -0.00124 1.30721 D60 1.39318 -0.00011 -0.00259 -0.00042 -0.00303 1.39015 D61 -0.76401 0.00010 -0.00031 -0.00239 -0.00269 -0.76671 D62 -2.93036 -0.00016 0.00025 -0.00280 -0.00256 -2.93292 D63 -2.74713 -0.00010 -0.00084 -0.00192 -0.00278 -2.74992 D64 1.37886 0.00012 0.00145 -0.00389 -0.00245 1.37641 D65 -0.78749 -0.00014 0.00200 -0.00430 -0.00231 -0.78980 D66 -1.24132 -0.00013 0.00889 0.00374 0.01265 -1.22867 D67 3.11131 0.00008 0.01134 0.00374 0.01506 3.12637 D68 0.96843 0.00003 0.00996 0.00441 0.01437 0.98280 D69 2.63926 0.00013 -0.01137 -0.00028 -0.01161 2.62764 D70 0.56968 0.00010 -0.01393 0.00010 -0.01381 0.55587 D71 -1.51328 -0.00004 -0.01423 0.00007 -0.01414 -1.52742 D72 -1.52346 0.00012 -0.00998 -0.00038 -0.01033 -1.53379 D73 2.69015 0.00010 -0.01254 -0.00000 -0.01253 2.67763 D74 0.60719 -0.00004 -0.01284 -0.00003 -0.01285 0.59433 D75 0.67868 -0.00011 -0.01282 -0.00003 -0.01285 0.66583 D76 -1.39089 -0.00014 -0.01537 0.00035 -0.01505 -1.40594 D77 2.80933 -0.00028 -0.01567 0.00032 -0.01537 2.79395 D78 3.07857 -0.00026 0.01122 -0.00272 0.00850 3.08707 D79 1.07453 -0.00067 0.01022 -0.00332 0.00692 1.08145 D80 -1.08446 -0.00010 0.01163 -0.00233 0.00929 -1.07517 D81 -2.40437 -0.00009 0.00834 -0.00629 0.00204 -2.40232 D82 0.90412 -0.00032 -0.00571 -0.00576 -0.01153 0.89259 D83 -0.34692 -0.00037 0.01046 -0.00660 0.00391 -0.34301 D84 2.96157 -0.00060 -0.00359 -0.00607 -0.00967 2.95190 D85 1.74400 0.00000 0.01029 -0.00697 0.00336 1.74735 D86 -1.23070 -0.00022 -0.00376 -0.00644 -0.01021 -1.24092 D87 -0.24414 -0.00003 0.02613 -0.00061 0.02555 -0.21859 D88 -2.37922 0.00048 0.02729 -0.00058 0.02674 -2.35247 D89 1.82821 0.00014 0.02744 -0.00020 0.02728 1.85548 D90 -0.52986 -0.00027 -0.04785 0.00936 -0.03851 -0.56837 D91 -2.82711 0.00050 -0.04306 0.01060 -0.03243 -2.85955 D92 1.36692 0.00031 -0.05457 0.01059 -0.04398 1.32295 D93 2.65293 0.00159 0.16563 -0.01179 0.15385 2.80678 D94 -1.37682 0.00004 0.16268 -0.01064 0.15206 -1.22476 D95 0.74298 0.00334 0.17699 -0.01195 0.16501 0.90799 D96 -1.43927 -0.00125 0.16570 -0.00630 0.15943 -1.27984 D97 2.53814 0.00311 0.17129 -0.00204 0.16914 2.70727 D98 0.65522 0.00477 0.18227 -0.00494 0.17742 0.83264 D99 2.97952 -0.00343 -0.00025 -0.01291 -0.01316 2.96636 D100 0.65169 0.00073 0.00884 -0.00921 -0.00032 0.65137 D101 -1.42389 0.00104 -0.00498 -0.00976 -0.01477 -1.43867 D102 3.11619 0.00117 -0.02860 0.00457 -0.02400 3.09219 D103 -1.28076 0.00201 -0.03222 0.00444 -0.02786 -1.30862 D104 0.95585 0.00334 -0.03043 0.00255 -0.02783 0.92802 D105 -1.24600 0.00098 -0.02751 0.00253 -0.02497 -1.27097 D106 0.98952 0.00331 -0.02521 0.00306 -0.02216 0.96735 D107 -3.09951 0.00075 -0.02047 0.00247 -0.01800 -3.11751 Item Value Threshold Converged? Maximum Force 0.018285 0.002500 NO RMS Force 0.001573 0.001667 YES Maximum Displacement 0.329493 0.010000 NO RMS Displacement 0.044107 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363213 0.000000 3 C 6.980946 4.373923 0.000000 4 C 2.670929 2.122983 5.911514 0.000000 5 C 2.307647 3.519719 7.170558 1.410826 0.000000 6 C 2.224316 2.205005 5.167502 1.396840 2.381740 7 C 6.485690 4.059056 1.522889 5.602892 6.900279 8 C 5.950518 4.683726 2.571291 5.741336 6.875869 9 C 4.417242 3.757302 3.206594 4.390356 5.425073 10 C 4.401835 2.560000 3.355621 3.635744 4.877964 11 N 3.539277 4.286408 8.143867 2.418622 1.352172 12 N 1.337716 4.437622 7.624586 2.377980 1.348175 13 N 1.339087 3.525491 5.785643 2.445414 2.815948 14 N 4.031493 1.311755 5.506467 1.382072 2.558520 15 N 3.563648 1.387150 4.049980 2.206242 3.522860 16 O 6.455159 5.426993 3.764771 6.449677 7.555882 17 O 3.999726 4.647568 4.542372 4.767146 5.542643 18 O 11.718373 8.831422 5.719217 10.266600 11.324358 19 O 9.810803 7.202137 5.011356 8.329118 9.239135 20 O 9.322306 5.376811 3.839566 7.277972 8.551729 21 O 11.053838 7.555100 5.581597 9.125639 10.215681 22 O 7.550852 4.395577 3.119008 5.777190 6.872765 23 O 5.695099 2.789139 2.434102 4.476935 5.836281 24 O 7.863637 4.521704 1.447939 6.351483 7.676716 25 O 9.574117 6.451650 3.314030 8.050518 9.227899 26 P 10.514700 7.417150 4.834097 8.873651 9.941588 27 P 8.362246 4.890573 2.631330 6.605528 7.839275 28 H 1.087683 5.397414 7.662791 3.758341 3.271110 29 H 5.422468 1.079929 4.012985 3.178028 4.553015 30 H 7.708951 5.440170 1.095842 6.871051 8.076263 31 H 6.280373 3.937060 1.093554 5.229920 6.405096 32 H 7.434348 4.799650 2.137599 6.490272 7.823157 33 H 6.456545 5.493828 2.681889 6.435310 7.492156 34 H 4.297923 3.677335 2.969277 4.174727 5.148650 35 H 4.559360 3.131073 4.244988 4.032443 5.187737 36 H 3.837253 5.266638 8.998480 3.316360 2.038178 37 H 4.348819 4.095373 8.043092 2.625031 2.047420 38 H 7.415108 6.145908 3.898636 7.320787 8.467581 39 H 3.024919 4.365040 5.073692 4.081836 4.700608 40 H 11.565360 9.000419 5.717217 10.308893 11.315234 41 H 8.912383 6.297825 4.539581 7.370150 8.270009 42 H 10.055786 6.158055 4.622186 7.969498 9.184458 6 7 8 9 10 6 C 0.000000 7 C 4.657459 0.000000 8 C 4.539440 1.544439 0.000000 9 C 3.111959 2.384950 1.536778 0.000000 10 C 2.539270 2.342405 2.376100 1.549372 0.000000 11 N 3.645215 7.985131 8.101291 6.691893 6.048083 12 N 2.679917 7.262715 6.946427 5.420046 5.172682 13 N 1.345961 5.183599 4.650739 3.124853 3.092956 14 N 2.293299 5.313829 5.821927 4.711864 3.669081 15 N 1.378842 3.466557 3.671318 2.522232 1.466745 16 O 5.179314 2.443983 1.414569 2.387827 2.915495 17 O 3.377472 3.643376 2.437818 1.391656 2.488602 18 O 10.047394 7.164565 8.130837 8.738286 8.904250 19 O 8.289458 6.505062 7.395660 7.571481 7.695540 20 O 7.222518 4.729665 6.200564 6.581339 5.973856 21 O 9.181633 6.881798 8.151625 8.527836 8.250896 22 O 5.743240 4.341640 5.419802 5.368972 5.120755 23 O 3.657665 1.437398 2.379448 2.379673 1.415326 24 O 5.853995 2.400105 3.806007 4.402429 4.118098 25 O 7.744806 4.718374 5.842895 6.422174 6.426059 26 P 8.766543 6.273562 7.368437 7.796210 7.777321 27 P 6.395769 3.848905 5.151828 5.489986 5.184415 28 H 3.212652 7.127544 6.387836 4.891404 5.116487 29 H 3.229389 3.773669 4.723671 4.124904 2.841337 30 H 6.053196 2.164877 2.813024 3.739924 4.208312 31 H 4.566770 2.177236 2.880085 3.009104 3.258983 32 H 5.571678 1.096597 2.188094 3.307649 3.123462 33 H 5.243051 2.214451 1.099906 2.193644 3.347815 34 H 3.050119 2.702933 2.146209 1.104616 2.155520 35 H 2.920607 2.987887 2.838421 2.176701 1.096948 36 H 4.418595 8.859826 8.880501 7.426826 6.900598 37 H 3.996821 7.978592 8.283869 6.966424 6.189544 38 H 6.086520 2.687105 1.948966 3.237263 3.724984 39 H 2.712921 4.273139 3.270402 1.917565 2.655717 40 H 10.021785 7.191772 7.997221 8.593812 8.924421 41 H 7.384066 5.977447 6.870295 6.893761 6.942739 42 H 8.003640 5.638738 7.074226 7.444144 6.892971 11 12 13 14 15 11 N 0.000000 12 N 2.324157 0.000000 13 N 4.167189 2.410495 0.000000 14 N 3.071058 3.719019 3.589309 0.000000 15 N 4.624532 4.037325 2.455055 2.261007 0.000000 16 O 8.816779 7.538351 5.154549 6.581577 4.359978 17 O 6.883399 5.211489 2.827884 5.409112 3.275476 18 O 11.857688 12.002694 10.805749 9.545722 9.109187 19 O 9.667783 9.938476 9.069410 7.681039 7.561407 20 O 9.037784 9.489829 8.316152 6.210231 6.037611 21 O 10.557366 11.126576 10.188848 8.148039 8.192974 22 O 7.398501 7.684158 6.705244 5.001859 4.873534 23 O 6.866930 6.334614 4.421555 4.085605 2.330665 24 O 8.490796 8.338924 6.702058 5.639918 4.615642 25 O 9.873170 9.922320 8.561917 7.309537 6.694243 26 P 10.416409 10.708609 9.630555 8.074926 7.828524 27 P 8.456943 8.633000 7.352870 5.757575 5.292865 28 H 4.381020 2.057907 2.060527 5.118190 4.483426 29 H 5.201078 5.514299 4.508752 2.130808 2.147478 30 H 9.080649 8.432270 6.521210 6.548473 5.016622 31 H 7.351039 6.851390 5.184780 4.913975 3.621109 32 H 8.883432 8.217786 6.112601 6.098495 4.321348 33 H 8.717823 7.482447 5.231640 6.570948 4.496112 34 H 6.359225 5.185615 3.138271 4.498584 2.600729 35 H 6.366958 5.388998 3.287242 4.150962 2.097355 36 H 1.008983 2.507328 4.713025 4.070082 5.509582 37 H 1.008859 3.234910 4.769463 2.791656 4.726729 38 H 9.709047 8.488062 6.111176 7.354569 5.181342 39 H 6.051400 4.265570 1.914932 4.916203 2.993531 40 H 11.897878 11.900333 10.677654 9.705260 9.157165 41 H 8.686879 8.997147 8.200270 6.723643 6.696848 42 H 9.580159 10.155635 9.105589 6.878334 6.879304 16 17 18 19 20 16 O 0.000000 17 O 2.694223 0.000000 18 O 9.271044 10.000229 0.000000 19 O 8.713919 8.801849 2.500633 0.000000 20 O 7.131054 7.970249 4.561243 4.175363 0.000000 21 O 9.268691 9.891117 2.594135 2.655998 2.835449 22 O 6.685485 6.683985 4.549963 2.861895 2.657066 23 O 3.032089 3.603916 7.882820 6.921876 4.734637 24 O 4.798661 5.778533 5.103606 4.602226 2.457826 25 O 6.973230 7.753105 2.558557 2.557316 2.561430 26 P 8.558141 9.112256 1.589943 1.601022 3.247922 27 P 6.274664 6.871913 4.086701 3.277210 1.586900 28 H 6.793146 4.191872 12.437689 10.556963 10.249490 29 H 5.454551 5.195450 8.246818 6.806487 4.468743 30 H 3.942629 4.941204 5.353785 4.983931 4.356704 31 H 4.233524 4.326771 5.791105 4.626271 4.103719 32 H 2.551935 4.423635 7.287488 6.973052 4.747551 33 H 2.085816 2.884005 7.770328 7.138948 6.500407 34 H 3.318100 2.077941 8.111968 6.754817 6.291278 35 H 2.831647 2.610848 9.862534 8.748531 6.743100 36 H 9.590917 7.497934 12.608473 10.350524 9.964977 37 H 9.052762 7.337894 11.450598 9.262935 8.508493 38 H 0.969899 3.611330 9.104625 8.813203 7.157671 39 H 3.603182 0.987603 10.425201 9.020113 8.275116 40 H 9.172085 9.788905 0.972626 2.516812 5.185428 41 H 8.211527 8.123294 3.352570 0.983882 3.861057 42 H 8.050510 8.834336 4.065421 3.821427 0.989023 21 22 23 24 25 21 O 0.000000 22 O 3.511354 0.000000 23 O 7.151127 4.344648 0.000000 24 O 4.516901 2.632161 2.879516 0.000000 25 O 2.558927 2.558697 5.344491 2.556459 0.000000 26 P 1.481633 3.098878 6.764093 4.068867 1.646520 27 P 3.093807 1.486969 4.085635 1.586348 1.664503 28 H 11.930390 8.419046 6.466390 8.658034 10.342340 29 H 6.826637 3.945619 2.513362 3.848376 5.828266 30 H 5.705958 3.699566 3.382066 2.064405 3.211980 31 H 5.597434 2.624131 2.677534 2.087680 3.494769 32 H 7.014213 4.935581 2.050814 2.554633 4.880561 33 H 8.131919 5.543529 3.312344 4.054389 5.691241 34 H 7.963294 4.692725 2.776428 4.211144 5.910975 35 H 9.166141 6.140790 2.069759 4.934102 7.354291 36 H 11.366224 8.217165 7.786452 9.402755 10.703729 37 H 9.981913 6.994129 6.821395 8.222291 9.508963 38 H 9.241937 6.960174 3.542040 4.829163 6.894930 39 H 10.175176 6.824037 3.962292 6.240381 8.179983 40 H 3.416143 4.753951 8.002764 5.341814 2.883383 41 H 2.959358 2.055393 6.244576 4.182613 2.649888 42 H 1.987700 2.964382 5.688879 3.294261 2.595403 26 27 28 29 30 26 P 0.000000 27 P 2.764074 0.000000 28 H 11.306480 9.216925 0.000000 29 H 6.815247 4.203322 6.440124 0.000000 30 H 4.759628 3.098750 8.295508 5.108657 0.000000 31 H 4.792305 2.705007 6.977088 3.767908 1.788869 32 H 6.497429 4.135222 8.066501 4.346405 2.515411 33 H 7.181481 5.293411 6.798266 5.547012 2.514609 34 H 7.156888 5.041062 4.814433 4.094677 3.486523 35 H 8.751361 6.101974 5.190772 3.412205 5.036160 36 H 11.191744 9.337409 4.487951 6.197821 9.897817 37 H 9.961736 8.057275 5.267996 4.869172 9.017456 38 H 8.518804 6.364699 7.749257 6.041633 3.877627 39 H 9.445525 7.191224 3.217259 5.087567 5.585324 40 H 2.164071 4.442824 12.220001 8.511221 5.233863 41 H 2.145092 2.842726 9.689131 5.953897 4.697450 42 H 2.759001 2.117735 10.988554 5.280450 5.024710 31 32 33 34 35 31 H 0.000000 32 H 3.060057 0.000000 33 H 2.936631 2.782075 0.000000 34 H 2.424809 3.764834 2.410081 0.000000 35 H 4.293843 3.498407 3.891132 3.045522 0.000000 36 H 8.162708 9.786147 9.446385 7.061811 7.199729 37 H 7.270625 8.835220 8.922369 6.603676 6.568907 38 H 4.558650 2.443373 2.312124 4.054288 3.665429 39 H 4.690469 5.129026 3.742815 2.316160 2.771981 40 H 5.714371 7.390024 7.520938 7.913766 9.907011 41 H 4.016335 6.543434 6.709484 6.054877 8.005705 42 H 4.805001 5.668813 7.293433 7.071191 7.695043 36 37 38 39 40 36 H 0.000000 37 H 1.744374 0.000000 38 H 10.502756 9.901100 0.000000 39 H 6.611876 6.582791 4.546453 0.000000 40 H 12.608023 11.559024 9.014605 10.222128 0.000000 41 H 9.377830 8.281624 8.403865 8.271976 3.397516 42 H 10.477852 8.996431 8.055409 9.119828 4.801378 41 42 41 H 0.000000 42 H 3.658618 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.380455 -0.717684 -1.331388 2 6 0 2.018996 -0.954684 1.440263 3 6 0 -1.068420 1.690966 -0.172065 4 6 0 3.663714 -1.805264 0.401768 5 6 0 4.684086 -2.589870 -0.175870 6 6 0 3.624293 -0.465033 0.010119 7 6 0 0.043396 2.469314 0.518754 8 6 0 0.991562 3.203684 -0.454371 9 6 0 2.063099 2.130656 -0.703579 10 6 0 2.164533 1.493100 0.704892 11 7 0 4.848750 -3.896294 0.131557 12 7 0 5.536653 -2.015730 -1.048263 13 7 0 4.461178 0.133129 -0.857887 14 7 0 2.650509 -2.095316 1.295865 15 7 0 2.547474 0.077464 0.678970 16 8 0 1.617153 4.306797 0.172353 17 8 0 3.246441 2.662885 -1.206710 18 8 0 -6.327428 -0.222355 -1.351678 19 8 0 -4.368703 -1.710984 -1.799504 20 8 0 -3.303544 -0.500094 2.051838 21 8 0 -5.458160 -1.663639 0.622306 22 8 0 -2.060007 -1.266220 -0.167772 23 8 0 0.877500 1.585515 1.286402 24 8 0 -1.936966 1.155801 0.855432 25 8 0 -4.077634 0.305023 -0.253264 26 15 0 -5.107704 -0.927547 -0.614862 27 15 0 -2.738082 -0.189733 0.601949 28 1 0 6.090854 -0.300859 -2.041772 29 1 0 1.155944 -0.787137 2.067412 30 1 0 -1.668649 2.357590 -0.801516 31 1 0 -0.669843 0.873690 -0.779566 32 1 0 -0.416025 3.175580 1.220641 33 1 0 0.492809 3.500682 -1.388626 34 1 0 1.625945 1.373620 -1.378834 35 1 0 2.894727 2.048442 1.306313 36 1 0 5.517393 -4.436786 -0.396488 37 1 0 4.149845 -4.369371 0.684302 38 1 0 0.946673 4.992142 0.318850 39 1 0 3.877735 1.907101 -1.281658 40 1 0 -6.122513 0.032366 -2.267717 41 1 0 -3.447029 -1.928328 -1.532477 42 1 0 -4.116535 -1.055230 1.956785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2650191 0.0819258 0.0693435 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3077.2494407863 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95854531 A.U. after 12 cycles Convg = 0.6118D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002976415 RMS 0.000468414 Step number 36 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.12D-01 RLast= 4.27D-01 DXMaxT set to 6.04D-01 Eigenvalues --- 0.00265 0.00271 0.00419 0.00531 0.00703 Eigenvalues --- 0.01085 0.01380 0.01823 0.02016 0.02109 Eigenvalues --- 0.02193 0.02233 0.02342 0.02373 0.02564 Eigenvalues --- 0.02661 0.02897 0.03024 0.03088 0.03316 Eigenvalues --- 0.03542 0.04172 0.04340 0.04702 0.05154 Eigenvalues --- 0.05325 0.05411 0.05420 0.05524 0.05624 Eigenvalues --- 0.05684 0.05974 0.06147 0.06508 0.06954 Eigenvalues --- 0.07376 0.07649 0.09012 0.09944 0.10713 Eigenvalues --- 0.11657 0.13663 0.13820 0.14106 0.14454 Eigenvalues --- 0.14810 0.15321 0.15769 0.15982 0.15999 Eigenvalues --- 0.16001 0.16008 0.16066 0.16272 0.16470 Eigenvalues --- 0.16674 0.17431 0.17541 0.18850 0.19089 Eigenvalues --- 0.20089 0.21075 0.21720 0.22045 0.23143 Eigenvalues --- 0.23852 0.23935 0.24097 0.24577 0.25008 Eigenvalues --- 0.25018 0.25744 0.25920 0.26130 0.27702 Eigenvalues --- 0.27958 0.28399 0.31086 0.33986 0.34040 Eigenvalues --- 0.34198 0.34230 0.34317 0.34363 0.37792 Eigenvalues --- 0.38920 0.39304 0.39841 0.41336 0.42294 Eigenvalues --- 0.43212 0.44063 0.44681 0.45698 0.48249 Eigenvalues --- 0.49852 0.50599 0.51055 0.51178 0.51902 Eigenvalues --- 0.52939 0.53562 0.54669 0.55511 0.57035 Eigenvalues --- 0.61139 0.61489 0.62498 0.65169 0.76375 Eigenvalues --- 0.76808 0.78289 0.81842 0.91585 0.93806 Eigenvalues --- 0.99246 0.99445 0.99858 1.02034 1.03847 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.54568 -0.11710 -0.31297 -0.78616 0.60483 DIIS coeff's: 0.14587 -0.12491 0.03042 -0.09574 0.24465 DIIS coeff's: -0.31109 0.17666 -0.07335 0.04641 0.02680 Cosine: 0.336 > 0.000 Length: 3.099 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01946245 RMS(Int)= 0.00019449 Iteration 2 RMS(Cart)= 0.00024988 RMS(Int)= 0.00011001 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52792 0.00003 0.00005 -0.00002 0.00003 2.52794 R2 2.53051 0.00010 -0.00008 0.00024 0.00016 2.53067 R3 2.05542 -0.00008 -0.00005 -0.00008 -0.00013 2.05529 R4 2.47886 -0.00007 -0.00010 0.00004 -0.00005 2.47880 R5 2.62133 -0.00009 -0.00023 -0.00003 -0.00029 2.62104 R6 2.04077 -0.00003 0.00002 -0.00007 -0.00004 2.04073 R7 2.87784 0.00012 -0.00013 0.00107 0.00094 2.87878 R8 2.73621 0.00048 0.00032 0.00089 0.00121 2.73742 R9 2.07084 -0.00002 0.00004 -0.00018 -0.00015 2.07069 R10 2.06652 -0.00007 -0.00016 -0.00014 -0.00029 2.06622 R11 2.66608 0.00001 0.00002 0.00000 0.00002 2.66610 R12 2.63965 0.00024 0.00039 0.00013 0.00053 2.64018 R13 2.61174 -0.00013 -0.00010 -0.00026 -0.00033 2.61140 R14 2.55524 0.00003 -0.00001 -0.00007 -0.00008 2.55516 R15 2.54768 -0.00008 -0.00020 0.00019 -0.00001 2.54767 R16 2.54350 0.00008 0.00001 0.00007 0.00009 2.54358 R17 2.60563 0.00013 0.00035 -0.00002 0.00031 2.60594 R18 2.91857 -0.00018 0.00002 -0.00074 -0.00073 2.91783 R19 2.71629 0.00039 0.00016 0.00074 0.00097 2.71726 R20 2.07227 -0.00007 -0.00003 -0.00020 -0.00023 2.07204 R21 2.90409 -0.00033 -0.00064 -0.00052 -0.00123 2.90286 R22 2.67315 0.00016 -0.00020 0.00043 0.00023 2.67337 R23 2.07852 -0.00016 -0.00016 -0.00022 -0.00037 2.07815 R24 2.92789 -0.00048 -0.00035 0.00029 -0.00008 2.92780 R25 2.62985 -0.00124 -0.00065 -0.00106 -0.00172 2.62813 R26 2.08742 0.00002 -0.00031 0.00020 -0.00011 2.08731 R27 2.77175 -0.00031 0.00011 0.00008 0.00018 2.77193 R28 2.67458 0.00052 0.00026 0.00082 0.00114 2.67571 R29 2.07293 -0.00015 -0.00028 -0.00030 -0.00058 2.07235 R30 1.90670 -0.00002 0.00002 -0.00012 -0.00009 1.90661 R31 1.90647 -0.00006 0.00001 -0.00015 -0.00014 1.90632 R32 1.83284 -0.00020 -0.00017 -0.00010 -0.00027 1.83257 R33 1.86630 -0.00098 -0.00115 -0.00045 -0.00161 1.86469 R34 3.00456 0.00110 0.00064 0.00057 0.00121 3.00577 R35 1.83800 -0.00028 0.00004 -0.00045 -0.00042 1.83758 R36 3.02549 -0.00125 -0.00023 -0.00002 -0.00024 3.02525 R37 1.85927 0.00207 0.00077 0.00261 0.00338 1.86265 R38 2.99881 -0.00014 -0.00004 -0.00039 -0.00043 2.99837 R39 1.86898 0.00038 0.00113 -0.00027 0.00087 1.86985 R40 2.79988 0.00026 0.00071 -0.00016 0.00055 2.80043 R41 2.80996 0.00078 0.00037 0.00032 0.00069 2.81065 R42 2.99776 -0.00087 0.00017 -0.00093 -0.00076 2.99701 R43 3.11147 -0.00053 -0.00136 0.00010 -0.00126 3.11021 R44 3.14546 -0.00260 0.00065 -0.00204 -0.00139 3.14407 A1 2.24189 0.00015 0.00067 -0.00035 0.00032 2.24221 A2 2.01953 -0.00011 -0.00037 0.00004 -0.00033 2.01920 A3 2.02175 -0.00005 -0.00030 0.00031 0.00001 2.02176 A4 1.98579 -0.00003 -0.00005 0.00012 0.00007 1.98586 A5 2.19392 0.00002 -0.00025 0.00011 -0.00009 2.19383 A6 2.10336 0.00001 0.00017 -0.00017 0.00005 2.10341 A7 1.88066 -0.00042 -0.00163 -0.00060 -0.00223 1.87843 A8 1.92787 0.00016 0.00165 0.00005 0.00170 1.92957 A9 1.94752 0.00002 -0.00060 0.00027 -0.00034 1.94719 A10 1.87957 0.00023 0.00145 -0.00054 0.00091 1.88048 A11 1.91413 0.00001 -0.00167 0.00066 -0.00101 1.91312 A12 1.91259 0.00000 0.00080 0.00013 0.00093 1.91352 A13 2.02551 0.00009 0.00029 0.00006 0.00034 2.02585 A14 2.31634 -0.00018 -0.00065 -0.00004 -0.00070 2.31564 A15 1.94127 0.00009 0.00035 -0.00001 0.00035 1.94163 A16 2.13212 0.00007 0.00017 -0.00002 0.00014 2.13226 A17 2.07770 -0.00002 -0.00013 0.00010 -0.00003 2.07767 A18 2.07324 -0.00005 -0.00000 -0.00008 -0.00008 2.07315 A19 2.20145 -0.00010 -0.00017 -0.00031 -0.00047 2.20098 A20 1.83748 -0.00025 -0.00064 0.00007 -0.00061 1.83687 A21 2.24408 0.00035 0.00086 0.00029 0.00115 2.24523 A22 1.98822 -0.00009 -0.00019 0.00015 -0.00020 1.98802 A23 1.93014 -0.00020 -0.00069 -0.00027 -0.00110 1.92904 A24 1.88984 0.00010 0.00052 0.00008 0.00068 1.89052 A25 1.84690 0.00016 -0.00061 0.00015 -0.00006 1.84684 A26 1.93291 0.00000 0.00074 0.00032 0.00102 1.93392 A27 1.87265 0.00003 0.00021 -0.00048 -0.00039 1.87226 A28 1.77035 -0.00007 -0.00161 0.00109 -0.00023 1.77012 A29 1.94244 -0.00002 0.00021 -0.00035 -0.00017 1.94227 A30 1.96622 0.00007 0.00055 0.00017 0.00059 1.96681 A31 1.88387 -0.00003 -0.00012 -0.00086 -0.00105 1.88282 A32 1.94655 0.00004 0.00013 0.00041 0.00042 1.94697 A33 1.94582 -0.00001 0.00062 -0.00037 0.00031 1.94613 A34 1.75743 0.00034 0.00059 0.00003 0.00096 1.75839 A35 1.96544 -0.00001 0.00094 0.00050 0.00130 1.96675 A36 1.87729 0.00008 0.00089 -0.00022 0.00062 1.87791 A37 2.01569 -0.00032 -0.00155 0.00143 -0.00028 2.01541 A38 1.87508 -0.00017 -0.00016 -0.00129 -0.00146 1.87362 A39 1.95801 0.00011 -0.00053 -0.00053 -0.00099 1.95702 A40 1.98033 -0.00044 -0.00162 0.00031 -0.00145 1.97888 A41 1.86199 -0.00006 -0.00055 -0.00018 -0.00030 1.86169 A42 1.91098 0.00016 0.00066 0.00104 0.00164 1.91263 A43 1.88357 0.00029 0.00106 0.00048 0.00135 1.88492 A44 1.90130 0.00002 -0.00049 0.00033 -0.00007 1.90123 A45 1.92517 0.00003 0.00099 -0.00211 -0.00122 1.92395 A46 2.07062 -0.00004 0.00009 0.00008 0.00051 2.07112 A47 2.08663 0.00005 0.00029 0.00029 0.00092 2.08755 A48 2.08821 -0.00002 -0.00000 0.00021 0.00056 2.08877 A49 2.06730 -0.00003 -0.00026 0.00007 -0.00019 2.06710 A50 1.95251 -0.00010 -0.00038 0.00043 0.00004 1.95256 A51 1.81487 0.00004 -0.00012 0.00000 -0.00009 1.81479 A52 1.84523 0.00015 0.00036 -0.00012 0.00032 1.84555 A53 2.22558 -0.00031 -0.00083 -0.00081 -0.00147 2.22410 A54 2.20458 0.00017 0.00089 0.00113 0.00218 2.20677 A55 1.88834 0.00020 0.00089 0.00001 0.00090 1.88924 A56 1.85282 -0.00120 -0.00372 -0.00078 -0.00450 1.84832 A57 1.97251 0.00012 -0.00017 -0.00027 -0.00044 1.97207 A58 1.91737 -0.00298 -0.01122 0.00029 -0.01094 1.90643 A59 1.89112 0.00086 0.00145 0.00430 0.00576 1.89688 A60 1.92667 -0.00033 -0.00143 -0.00011 -0.00050 1.92617 A61 2.09790 0.00063 0.00110 0.00254 0.00364 2.10154 A62 1.97555 -0.00162 0.00183 0.00049 0.00232 1.97787 A63 1.80106 -0.00006 -0.00004 0.00119 0.00115 1.80222 A64 2.01070 0.00021 0.00014 0.00082 0.00099 2.01170 A65 1.82315 0.00105 0.00425 -0.00189 0.00236 1.82551 A66 2.07592 0.00046 0.00121 -0.00067 0.00054 2.07646 A67 1.81321 -0.00149 -0.00312 -0.00043 -0.00355 1.80966 A68 1.91400 -0.00021 -0.00228 0.00067 -0.00158 1.91242 A69 2.08731 -0.00026 -0.00042 -0.00058 -0.00091 2.08641 A70 1.77199 -0.00121 -0.00317 0.00044 -0.00271 1.76928 A71 1.81399 0.00099 0.00060 0.00175 0.00237 1.81636 A72 2.05610 0.00022 -0.00196 -0.00020 -0.00211 2.05399 A73 1.89253 -0.00025 0.00178 -0.00154 0.00028 1.89281 A74 1.80945 0.00077 0.00374 0.00059 0.00431 1.81377 D1 -0.00227 0.00002 -0.00018 0.00001 -0.00017 -0.00244 D2 -3.13936 -0.00002 -0.00061 0.00000 -0.00062 -3.13997 D3 0.00258 -0.00000 0.00018 0.00011 0.00029 0.00286 D4 3.13966 0.00004 0.00061 0.00012 0.00073 3.14039 D5 0.01182 -0.00005 0.00249 -0.00314 -0.00065 0.01117 D6 3.13734 0.00004 0.00089 0.00066 0.00153 3.13888 D7 -0.01674 0.00014 -0.00053 0.00361 0.00309 -0.01365 D8 -3.03013 0.00003 -0.00770 0.00191 -0.00582 -3.03595 D9 3.14001 0.00005 0.00099 0.00003 0.00103 3.14103 D10 0.12661 -0.00006 -0.00618 -0.00167 -0.00788 0.11873 D11 -3.05731 -0.00012 -0.00354 0.01520 0.01178 -3.04553 D12 1.14853 -0.00013 -0.00218 0.01510 0.01278 1.16131 D13 -0.89861 -0.00011 -0.00232 0.01578 0.01347 -0.88515 D14 -1.00850 -0.00001 -0.00184 0.01422 0.01251 -0.99599 D15 -3.08584 -0.00001 -0.00047 0.01412 0.01351 -3.07233 D16 1.15020 0.00001 -0.00062 0.01480 0.01420 1.16439 D17 1.12362 0.00012 -0.00007 0.01461 0.01466 1.13828 D18 -0.95372 0.00012 0.00129 0.01451 0.01566 -0.93805 D19 -3.00086 0.00014 0.00115 0.01519 0.01635 -2.98451 D20 -2.63894 0.00008 0.00639 -0.00002 0.00636 -2.63258 D21 1.56438 -0.00000 0.00453 0.00055 0.00507 1.56945 D22 -0.51581 -0.00015 0.00365 0.00033 0.00399 -0.51182 D23 3.12326 0.00005 0.00241 0.00026 0.00267 3.12593 D24 -0.00072 -0.00002 0.00002 0.00109 0.00111 0.00038 D25 -0.03124 0.00001 0.00031 0.00138 0.00170 -0.02954 D26 3.12796 -0.00006 -0.00209 0.00221 0.00013 3.12809 D27 0.00128 0.00004 -0.00001 -0.00103 -0.00105 0.00023 D28 3.12401 0.00011 0.00167 0.00149 0.00316 3.12717 D29 -3.13014 0.00008 0.00165 -0.00192 -0.00027 -3.13041 D30 -0.00741 0.00014 0.00333 0.00060 0.00393 -0.00347 D31 -3.13158 -0.00002 -0.00154 0.00041 -0.00114 -3.13272 D32 -0.00243 -0.00006 -0.00357 0.00150 -0.00208 -0.00450 D33 3.00780 -0.00002 0.00191 0.00221 0.00408 3.01188 D34 0.15871 0.00000 -0.00363 -0.00005 -0.00364 0.15507 D35 -0.15136 0.00005 0.00431 0.00138 0.00564 -0.14572 D36 -3.00045 0.00007 -0.00124 -0.00088 -0.00208 -3.00253 D37 0.00115 -0.00001 0.00006 -0.00064 -0.00058 0.00057 D38 -3.12343 -0.00008 -0.00226 0.00016 -0.00209 -3.12552 D39 -0.00203 -0.00003 -0.00007 0.00044 0.00037 -0.00166 D40 -3.12035 -0.00011 -0.00213 -0.00267 -0.00480 -3.12515 D41 0.01366 -0.00016 -0.00168 -0.00236 -0.00404 0.00961 D42 3.02907 -0.00010 0.00528 -0.00087 0.00440 3.03347 D43 3.13577 -0.00010 0.00005 0.00024 0.00028 3.13605 D44 -0.13201 -0.00004 0.00701 0.00173 0.00873 -0.12328 D45 -1.56885 0.00003 0.00576 -0.00213 0.00367 -1.56518 D46 2.71442 0.00010 0.00665 -0.00157 0.00506 2.71948 D47 0.51418 0.00007 0.00521 -0.00092 0.00431 0.51849 D48 0.55524 -0.00017 0.00437 -0.00227 0.00213 0.55736 D49 -1.44468 -0.00010 0.00526 -0.00171 0.00352 -1.44116 D50 2.63827 -0.00013 0.00382 -0.00106 0.00277 2.64104 D51 2.57913 -0.00004 0.00465 -0.00259 0.00214 2.58127 D52 0.57922 0.00003 0.00554 -0.00203 0.00353 0.58275 D53 -1.62102 -0.00000 0.00410 -0.00138 0.00278 -1.61824 D54 1.94607 0.00005 -0.00740 0.00297 -0.00443 1.94164 D55 -0.21496 0.00017 -0.00639 0.00284 -0.00349 -0.21845 D56 -2.27942 0.00007 -0.00706 0.00263 -0.00445 -2.28386 D57 -0.65291 -0.00003 -0.00127 0.00099 -0.00041 -0.65332 D58 -2.80977 0.00014 -0.00027 -0.00099 -0.00133 -2.81110 D59 1.30721 -0.00005 -0.00088 -0.00049 -0.00140 1.30581 D60 1.39015 -0.00009 -0.00183 0.00077 -0.00112 1.38903 D61 -0.76671 0.00008 -0.00083 -0.00122 -0.00205 -0.76875 D62 -2.93292 -0.00011 -0.00144 -0.00071 -0.00211 -2.93503 D63 -2.74992 -0.00009 -0.00106 -0.00002 -0.00117 -2.75108 D64 1.37641 0.00008 -0.00006 -0.00200 -0.00209 1.37432 D65 -0.78980 -0.00011 -0.00067 -0.00150 -0.00216 -0.79195 D66 -1.22867 -0.00009 0.00239 0.00155 0.00409 -1.22457 D67 3.12637 0.00001 0.00426 0.00090 0.00501 3.13138 D68 0.98280 -0.00002 0.00378 0.00121 0.00499 0.98779 D69 2.62764 0.00017 -0.00219 0.00092 -0.00123 2.62641 D70 0.55587 0.00010 -0.00219 0.00026 -0.00186 0.55402 D71 -1.52742 0.00001 -0.00341 0.00231 -0.00112 -1.52854 D72 -1.53379 0.00022 -0.00145 0.00228 0.00087 -1.53292 D73 2.67763 0.00016 -0.00145 0.00163 0.00024 2.67787 D74 0.59433 0.00007 -0.00266 0.00368 0.00098 0.59531 D75 0.66583 -0.00000 -0.00338 0.00157 -0.00183 0.66400 D76 -1.40594 -0.00007 -0.00338 0.00091 -0.00246 -1.40840 D77 2.79395 -0.00016 -0.00460 0.00297 -0.00172 2.79223 D78 3.08707 -0.00019 0.00111 0.00043 0.00167 3.08874 D79 1.08145 -0.00041 0.00072 -0.00094 -0.00034 1.08111 D80 -1.07517 -0.00002 0.00260 0.00012 0.00271 -1.07246 D81 -2.40232 -0.00009 0.00262 -0.00696 -0.00451 -2.40683 D82 0.89259 -0.00021 -0.00596 -0.00886 -0.01497 0.87762 D83 -0.34301 -0.00023 0.00166 -0.00668 -0.00486 -0.34787 D84 2.95190 -0.00035 -0.00692 -0.00858 -0.01532 2.93658 D85 1.74735 -0.00002 0.00319 -0.00874 -0.00558 1.74177 D86 -1.24092 -0.00013 -0.00539 -0.01065 -0.01604 -1.25696 D87 -0.21859 -0.00011 0.00566 -0.00197 0.00358 -0.21500 D88 -2.35247 0.00028 0.00725 -0.00251 0.00474 -2.34774 D89 1.85548 0.00006 0.00664 -0.00198 0.00471 1.86019 D90 -0.56837 0.00080 0.01967 0.01035 0.03000 -0.53837 D91 -2.85955 0.00010 0.01793 0.00965 0.02760 -2.83195 D92 1.32295 -0.00049 0.01768 0.00966 0.02734 1.35029 D93 2.80678 -0.00037 -0.00598 -0.00901 -0.01498 2.79180 D94 -1.22476 0.00021 -0.00487 -0.00732 -0.01217 -1.23693 D95 0.90799 -0.00099 -0.00949 -0.00722 -0.01675 0.89124 D96 -1.27984 -0.00051 -0.01943 -0.00012 -0.01958 -1.29942 D97 2.70727 0.00052 -0.01368 0.00020 -0.01343 2.69384 D98 0.83264 -0.00020 -0.01676 -0.00109 -0.01786 0.81478 D99 2.96636 -0.00126 -0.01101 -0.01635 -0.02736 2.93899 D100 0.65137 0.00002 -0.00630 -0.01580 -0.02210 0.62927 D101 -1.43867 -0.00037 -0.01028 -0.01417 -0.02445 -1.46311 D102 3.09219 0.00086 0.00743 0.00118 0.00859 3.10078 D103 -1.30862 0.00063 0.00776 0.00167 0.00941 -1.29921 D104 0.92802 0.00009 0.00583 0.00097 0.00684 0.93487 D105 -1.27097 0.00002 0.00976 0.00156 0.01137 -1.25959 D106 0.96735 0.00018 0.01090 0.00106 0.01192 0.97927 D107 -3.11751 0.00076 0.01179 0.00033 0.01212 -3.10540 Item Value Threshold Converged? Maximum Force 0.002976 0.002500 NO RMS Force 0.000468 0.001667 YES Maximum Displacement 0.103612 0.010000 NO RMS Displacement 0.019408 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363305 0.000000 3 C 6.962380 4.370610 0.000000 4 C 2.670666 2.122746 5.897437 0.000000 5 C 2.307523 3.519405 7.153207 1.410840 0.000000 6 C 2.224456 2.205278 5.153369 1.397121 2.382241 7 C 6.480329 4.059350 1.523385 5.598792 6.895116 8 C 5.945110 4.683504 2.571210 5.737370 6.871126 9 C 4.411815 3.756833 3.203450 4.386471 5.420792 10 C 4.405166 2.559023 3.353354 3.636513 4.879532 11 N 3.539139 4.285834 8.125803 2.418692 1.352131 12 N 1.337731 4.437609 7.605495 2.377963 1.348171 13 N 1.339175 3.525995 5.769573 2.445412 2.816137 14 N 4.031178 1.311727 5.497476 1.381895 2.557976 15 N 3.564275 1.386997 4.044837 2.206080 3.522980 16 O 6.457252 5.425014 3.765858 6.448798 7.555997 17 O 3.997056 4.645166 4.538866 4.763750 5.539805 18 O 11.725529 8.840386 5.748313 10.267585 11.320493 19 O 9.817797 7.202431 5.034657 8.323619 9.229387 20 O 9.300265 5.359670 3.836039 7.256957 8.529511 21 O 11.059039 7.555727 5.596263 9.125541 10.214901 22 O 7.538022 4.396304 3.113889 5.767432 6.859263 23 O 5.696738 2.790327 2.434004 4.477619 5.837029 24 O 7.859366 4.532516 1.448578 6.353018 7.675321 25 O 9.574960 6.459851 3.336238 8.050035 9.223259 26 P 10.521572 7.423042 4.857809 8.874153 9.938786 27 P 8.353786 4.893333 2.634267 6.599824 7.830527 28 H 1.087615 5.397572 7.643710 3.758008 3.270827 29 H 5.422622 1.079906 4.018304 3.177756 4.552592 30 H 7.678286 5.433835 1.095763 6.849263 8.049068 31 H 6.253752 3.920747 1.093398 5.203131 6.375599 32 H 7.433668 4.800417 2.138448 6.489051 7.821479 33 H 6.445108 5.494248 2.683206 6.428722 7.483442 34 H 4.280923 3.675713 2.964661 4.163827 5.135656 35 H 4.571939 3.127899 4.244124 4.037194 5.195062 36 H 3.837246 5.266501 8.979878 3.316728 2.038398 37 H 4.349096 4.095261 8.027508 2.625750 2.047854 38 H 7.416490 6.142376 3.900920 7.318567 8.466432 39 H 3.022760 4.357826 5.064461 4.075301 4.696068 40 H 11.580309 9.018327 5.766536 10.314453 11.312803 41 H 8.913157 6.287706 4.541684 7.358579 8.257013 42 H 10.043759 6.147876 4.624823 7.957095 9.171303 6 7 8 9 10 6 C 0.000000 7 C 4.653203 0.000000 8 C 4.534841 1.544050 0.000000 9 C 3.106661 2.383920 1.536126 0.000000 10 C 2.540901 2.342911 2.376513 1.549327 0.000000 11 N 3.645701 7.979552 8.096332 6.687681 6.049145 12 N 2.680437 7.257164 6.941194 5.415255 5.175392 13 N 1.346006 5.179058 4.645632 3.118850 3.096497 14 N 2.293663 5.311780 5.819881 4.709905 3.668849 15 N 1.379004 3.466251 3.670578 2.521073 1.466843 16 O 5.178743 2.443608 1.414689 2.386474 2.914349 17 O 3.373171 3.642391 2.437580 1.390748 2.487593 18 O 10.056604 7.188764 8.167761 8.774578 8.927334 19 O 8.295618 6.525937 7.433959 7.610782 7.716304 20 O 7.201703 4.714360 6.188263 6.568904 5.954805 21 O 9.184981 6.884254 8.165064 8.545947 8.255132 22 O 5.734847 4.338036 5.420780 5.372753 5.120869 23 O 3.658764 1.437912 2.379477 2.379837 1.415927 24 O 5.854301 2.399065 3.804534 4.404455 4.123161 25 O 7.749107 4.734468 5.866244 6.445670 6.441889 26 P 8.773921 6.289994 7.397131 7.826694 7.794174 27 P 6.390942 3.847759 5.154319 5.494686 5.185830 28 H 3.212719 7.122202 6.382434 4.886159 5.120363 29 H 3.229630 3.777368 4.725952 4.126564 2.839322 30 H 6.030893 2.166480 2.809046 3.729572 4.203048 31 H 4.542213 2.177317 2.886305 3.009064 3.251253 32 H 5.570983 1.096476 2.188394 3.307510 3.125211 33 H 5.235210 2.214375 1.099710 2.193221 3.348305 34 H 3.036208 2.701578 2.146067 1.104558 2.154335 35 H 2.928304 2.989500 2.840494 2.177642 1.096641 36 H 4.419336 8.854254 8.875758 7.423166 6.902250 37 H 3.997825 7.973995 8.280095 6.963618 6.190425 38 H 6.084867 2.685463 1.949569 3.236334 3.722518 39 H 2.705119 4.268023 3.267109 1.913066 2.650551 40 H 10.040893 7.241023 8.061798 8.652366 8.967703 41 H 7.381285 5.978386 6.889146 6.917233 6.948049 42 H 7.991798 5.628131 7.068782 7.440984 6.880876 11 12 13 14 15 11 N 0.000000 12 N 2.324060 0.000000 13 N 4.167361 2.410773 0.000000 14 N 3.070331 3.718644 3.589495 0.000000 15 N 4.624425 4.037862 2.455923 2.260908 0.000000 16 O 8.816505 7.539803 5.156116 6.579984 4.358631 17 O 6.880559 5.209069 2.823978 5.406311 3.272903 18 O 11.845193 12.002597 10.818406 9.545006 9.126562 19 O 9.646610 9.935732 9.082083 7.670042 7.574891 20 O 9.014969 9.467294 8.295342 6.191139 6.020266 21 O 10.552081 11.128839 10.195173 8.145197 8.198983 22 O 7.382737 7.669782 6.695499 4.996116 4.873846 23 O 6.867219 6.335918 4.423495 4.086338 2.332371 24 O 8.489146 8.335249 6.699475 5.646419 4.622887 25 O 9.863365 9.918982 8.567085 7.309923 6.706757 26 P 10.406235 10.709612 9.641389 8.072982 7.842236 27 P 8.446351 8.623434 7.346879 5.755213 5.295049 28 H 4.380678 2.057657 2.060554 5.117827 4.484198 29 H 5.200273 5.514241 4.509356 2.130713 2.147349 30 H 9.052907 8.401381 6.494509 6.534619 5.006652 31 H 7.319762 6.822202 5.161252 4.890856 3.606303 32 H 8.881082 8.216502 6.112580 6.097926 4.322477 33 H 8.709013 7.471798 5.221214 6.568151 4.495129 34 H 6.346851 5.170285 3.120875 4.492915 2.596966 35 H 6.373182 5.399596 3.300026 4.151183 2.097161 36 H 1.008934 2.507296 4.713372 4.069728 5.509983 37 H 1.008783 3.235187 4.770132 2.791474 4.727103 38 H 9.707309 8.488559 6.112006 7.351364 5.178846 39 H 6.046875 4.262994 1.909359 4.909282 2.986210 40 H 11.882430 11.903466 10.701877 9.708269 9.187906 41 H 8.665224 8.990822 8.203990 6.705845 6.698535 42 H 9.565654 10.142917 9.094355 6.866449 6.870133 16 17 18 19 20 16 O 0.000000 17 O 2.694391 0.000000 18 O 9.305300 10.040194 0.000000 19 O 8.748307 8.846140 2.502177 0.000000 20 O 7.113092 7.956499 4.566856 4.157593 0.000000 21 O 9.273282 9.910826 2.595740 2.656555 2.829881 22 O 6.684186 6.687533 4.554219 2.855910 2.656475 23 O 3.029855 3.603273 7.899522 6.933486 4.713661 24 O 4.795835 5.779458 5.109290 4.602020 2.454616 25 O 6.993453 7.777447 2.560867 2.553136 2.563036 26 P 8.581589 9.145367 1.590583 1.600895 3.244150 27 P 6.273986 6.876031 4.089255 3.267874 1.586670 28 H 6.796406 4.190036 12.447290 10.568315 10.227614 29 H 5.451963 5.193816 8.259367 6.808260 4.455599 30 H 3.944255 4.930138 5.394246 5.014354 4.365074 31 H 4.238465 4.326960 5.828160 4.659582 4.095428 32 H 2.553419 4.424364 7.302627 6.983384 4.725996 33 H 2.085987 2.883284 7.817647 7.189994 6.495151 34 H 3.317542 2.076430 8.152177 6.800199 6.284203 35 H 2.832437 2.611800 9.883604 8.766384 6.719447 36 H 9.591271 7.495971 12.596032 10.330726 9.942877 37 H 9.052186 7.335880 11.436025 9.237347 8.487222 38 H 0.969754 3.612521 9.138923 8.846924 7.138411 39 H 3.601770 0.986753 10.458302 9.057403 8.256096 40 H 9.237909 9.852548 0.972406 2.509688 5.196986 41 H 8.225405 8.152045 3.349023 0.985670 3.824881 42 H 8.037181 8.830280 4.068421 3.806254 0.989482 21 22 23 24 25 21 O 0.000000 22 O 3.531986 0.000000 23 O 7.147462 4.342228 0.000000 24 O 4.514921 2.630449 2.884636 0.000000 25 O 2.557180 2.558629 5.356396 2.559884 0.000000 26 P 1.481922 3.107912 6.773775 4.071545 1.645853 27 P 3.097699 1.487333 4.084660 1.585949 1.663769 28 H 11.937627 8.405963 6.468343 8.652424 10.343983 29 H 6.827380 3.954655 2.514661 3.867263 5.841726 30 H 5.730910 3.692142 3.382589 2.065567 3.242519 31 H 5.620224 2.617321 2.670227 2.087399 3.521801 32 H 7.002759 4.926746 2.050882 2.547605 4.888297 33 H 8.156300 5.547786 3.313111 4.052306 5.720883 34 H 7.990956 4.699077 2.776590 4.214000 5.937462 35 H 9.163470 6.139009 2.069186 4.938352 7.368221 36 H 11.363235 8.201681 7.787047 9.400469 10.693818 37 H 9.975337 6.980517 6.821715 8.222926 9.498938 38 H 9.242851 6.957182 3.537496 4.823069 6.913953 39 H 10.190786 6.822931 3.957555 6.237812 8.198294 40 H 3.414290 4.755302 8.040557 5.364351 2.898825 41 H 2.956954 2.034311 6.238787 4.163570 2.629024 42 H 1.980841 2.975975 5.672834 3.291768 2.595172 26 27 28 29 30 26 P 0.000000 27 P 2.765015 0.000000 28 H 11.315745 9.208132 0.000000 29 H 6.823488 4.213174 6.440395 0.000000 30 H 4.792745 3.104816 8.263070 5.113636 0.000000 31 H 4.824471 2.707594 6.951861 3.760512 1.789265 32 H 6.502641 4.127275 8.066186 4.348529 2.523239 33 H 7.220513 5.299489 6.785853 5.551900 2.508896 34 H 7.193613 5.048764 4.797283 4.098500 3.471691 35 H 8.764349 6.101067 5.204741 3.404302 5.034281 36 H 11.182605 9.326849 4.487653 6.197489 9.868373 37 H 9.949507 8.048325 5.268056 4.868746 8.993583 38 H 8.540525 6.361827 7.752110 6.037339 3.884293 39 H 9.472787 7.190657 3.217917 5.080708 5.568124 40 H 2.164203 4.452562 12.238402 8.533937 5.296685 41 H 2.138660 2.814575 9.694187 5.943577 4.703692 42 H 2.754285 2.121894 10.977042 5.272494 5.038470 31 32 33 34 35 31 H 0.000000 32 H 3.059547 0.000000 33 H 2.950124 2.781636 0.000000 34 H 2.424786 3.763806 2.411015 0.000000 35 H 4.287243 3.502165 3.892926 3.045001 0.000000 36 H 8.131905 9.783806 9.437427 7.049812 7.206827 37 H 7.241296 8.832940 8.915880 6.594427 6.573128 38 H 4.566009 2.442064 2.314747 4.054760 3.664153 39 H 4.682460 5.126121 3.739410 2.309535 2.769915 40 H 5.768219 7.433825 7.597178 7.972196 9.951022 41 H 4.030153 6.532822 6.740357 6.086431 8.007431 42 H 4.807594 5.648214 7.296319 7.075593 7.676577 36 37 38 39 40 36 H 0.000000 37 H 1.744551 0.000000 38 H 10.501739 9.898842 0.000000 39 H 6.608986 6.578499 4.545770 0.000000 40 H 12.591036 11.539831 9.083656 10.275799 0.000000 41 H 9.359207 8.256209 8.415559 8.295793 3.389154 42 H 10.464683 8.982780 8.039323 9.111269 4.807175 41 42 41 H 0.000000 42 H 3.630553 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.374846 -0.738326 -1.330107 2 6 0 2.015994 -0.951293 1.446797 3 6 0 -1.049956 1.693797 -0.198100 4 6 0 3.653062 -1.812873 0.405768 5 6 0 4.667524 -2.604824 -0.172289 6 6 0 3.621165 -0.472663 0.012365 7 6 0 0.054162 2.474893 0.502981 8 6 0 1.012530 3.206340 -0.461698 9 6 0 2.083601 2.131230 -0.699660 10 6 0 2.171944 1.494389 0.709965 11 7 0 4.822614 -3.912540 0.134441 12 7 0 5.523125 -2.037077 -1.045888 13 7 0 4.461285 0.118998 -0.857042 14 7 0 2.639262 -2.096249 1.301057 15 7 0 2.551023 0.077579 0.685923 16 8 0 1.635736 4.307756 0.170634 17 8 0 3.272123 2.658196 -1.193526 18 8 0 -6.339990 -0.238069 -1.349853 19 8 0 -4.382051 -1.739613 -1.765459 20 8 0 -3.289102 -0.472013 2.040356 21 8 0 -5.467265 -1.634009 0.657027 22 8 0 -2.057137 -1.252652 -0.179942 23 8 0 0.880117 1.592001 1.281370 24 8 0 -1.937354 1.176090 0.823116 25 8 0 -4.083497 0.307024 -0.268580 26 15 0 -5.119565 -0.928409 -0.598889 27 15 0 -2.737132 -0.172271 0.583302 28 1 0 6.087783 -0.326823 -2.040947 29 1 0 1.155851 -0.777733 2.076263 30 1 0 -1.636393 2.354364 -0.846513 31 1 0 -0.645142 0.865975 -0.786620 32 1 0 -0.412539 3.182082 1.198922 33 1 0 0.523548 3.504239 -1.400589 34 1 0 1.651289 1.373362 -1.377002 35 1 0 2.898369 2.046805 1.318049 36 1 0 5.489644 -4.457181 -0.391282 37 1 0 4.122416 -4.380695 0.689596 38 1 0 0.965810 4.993879 0.315055 39 1 0 3.897481 1.897905 -1.261105 40 1 0 -6.144665 -0.028502 -2.279102 41 1 0 -3.456158 -1.935100 -1.489683 42 1 0 -4.109878 -1.019068 1.962048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2648521 0.0819345 0.0692575 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3077.0755755535 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95870271 A.U. after 11 cycles Convg = 0.6597D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002808910 RMS 0.000315244 Step number 37 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.76D+00 RLast= 1.00D-01 DXMaxT set to 6.04D-01 Eigenvalues --- 0.00249 0.00283 0.00409 0.00533 0.00645 Eigenvalues --- 0.00974 0.01379 0.01740 0.02021 0.02109 Eigenvalues --- 0.02192 0.02233 0.02341 0.02372 0.02424 Eigenvalues --- 0.02632 0.02896 0.02983 0.03073 0.03339 Eigenvalues --- 0.03545 0.04109 0.04274 0.04508 0.05145 Eigenvalues --- 0.05329 0.05366 0.05435 0.05537 0.05591 Eigenvalues --- 0.05662 0.05976 0.06142 0.06512 0.06819 Eigenvalues --- 0.07378 0.07656 0.09060 0.09945 0.10718 Eigenvalues --- 0.11651 0.13588 0.13791 0.13865 0.14423 Eigenvalues --- 0.14810 0.15016 0.15735 0.15937 0.15983 Eigenvalues --- 0.16000 0.16003 0.16009 0.16102 0.16390 Eigenvalues --- 0.16627 0.17100 0.17471 0.18989 0.19075 Eigenvalues --- 0.19836 0.20390 0.21144 0.22080 0.22851 Eigenvalues --- 0.23481 0.23891 0.23999 0.24477 0.24936 Eigenvalues --- 0.25019 0.25122 0.25798 0.26069 0.26582 Eigenvalues --- 0.27968 0.28285 0.30714 0.33987 0.34042 Eigenvalues --- 0.34196 0.34231 0.34317 0.34320 0.37618 Eigenvalues --- 0.38795 0.39303 0.39840 0.41327 0.42294 Eigenvalues --- 0.43220 0.44063 0.44675 0.45701 0.48210 Eigenvalues --- 0.49888 0.50573 0.51054 0.51168 0.51912 Eigenvalues --- 0.52798 0.53606 0.54688 0.55531 0.57032 Eigenvalues --- 0.61139 0.61600 0.62516 0.65171 0.73078 Eigenvalues --- 0.76556 0.77107 0.79636 0.91393 0.93904 Eigenvalues --- 0.98497 0.99313 0.99496 1.00568 1.03931 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.62150 -0.23449 0.02537 -0.47799 -0.26064 DIIS coeff's: 0.21197 0.30017 -0.18884 -0.06419 -0.03515 DIIS coeff's: 0.23280 -0.04772 -0.04864 -0.01659 0.03976 DIIS coeff's: -0.05731 Cosine: 0.492 > 0.000 Length: 1.739 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.03371585 RMS(Int)= 0.00031392 Iteration 2 RMS(Cart)= 0.00063333 RMS(Int)= 0.00005150 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52794 -0.00003 0.00015 -0.00022 -0.00007 2.52788 R2 2.53067 -0.00000 -0.00002 0.00011 0.00009 2.53076 R3 2.05529 -0.00003 -0.00012 -0.00010 -0.00022 2.05507 R4 2.47880 -0.00003 0.00008 -0.00006 0.00003 2.47883 R5 2.62104 -0.00001 -0.00031 -0.00001 -0.00033 2.62071 R6 2.04073 -0.00000 0.00004 -0.00014 -0.00010 2.04062 R7 2.87878 -0.00004 0.00053 0.00026 0.00079 2.87957 R8 2.73742 0.00026 0.00102 0.00049 0.00151 2.73892 R9 2.07069 -0.00002 -0.00011 -0.00011 -0.00022 2.07047 R10 2.06622 -0.00005 -0.00046 0.00002 -0.00044 2.06578 R11 2.66610 -0.00002 -0.00003 0.00003 0.00000 2.66610 R12 2.64018 0.00006 0.00042 -0.00003 0.00039 2.64057 R13 2.61140 -0.00009 -0.00015 -0.00035 -0.00048 2.61092 R14 2.55516 -0.00007 0.00001 -0.00027 -0.00026 2.55489 R15 2.54767 -0.00002 -0.00005 0.00004 -0.00000 2.54767 R16 2.54358 -0.00005 -0.00009 0.00001 -0.00008 2.54350 R17 2.60594 -0.00002 0.00008 -0.00006 0.00001 2.60594 R18 2.91783 -0.00002 -0.00070 -0.00014 -0.00089 2.91694 R19 2.71726 0.00015 0.00074 0.00025 0.00099 2.71825 R20 2.07204 -0.00005 -0.00017 -0.00013 -0.00030 2.07174 R21 2.90286 -0.00009 -0.00100 -0.00034 -0.00136 2.90149 R22 2.67337 0.00014 0.00056 -0.00021 0.00035 2.67373 R23 2.07815 -0.00007 -0.00039 0.00013 -0.00027 2.07788 R24 2.92780 -0.00009 -0.00004 -0.00010 -0.00011 2.92770 R25 2.62813 -0.00027 -0.00082 -0.00055 -0.00137 2.62676 R26 2.08731 0.00011 0.00018 0.00010 0.00028 2.08759 R27 2.77193 -0.00022 0.00009 -0.00015 -0.00006 2.77187 R28 2.67571 0.00021 0.00082 0.00054 0.00142 2.67714 R29 2.07235 0.00000 -0.00067 0.00020 -0.00048 2.07188 R30 1.90661 -0.00000 -0.00010 -0.00005 -0.00015 1.90646 R31 1.90632 -0.00002 -0.00014 -0.00006 -0.00021 1.90612 R32 1.83257 -0.00006 -0.00019 0.00007 -0.00012 1.83245 R33 1.86469 -0.00005 -0.00134 0.00059 -0.00076 1.86394 R34 3.00577 0.00054 0.00102 0.00033 0.00135 3.00711 R35 1.83758 -0.00006 -0.00032 -0.00015 -0.00047 1.83711 R36 3.02525 -0.00060 0.00040 -0.00055 -0.00015 3.02511 R37 1.86265 0.00154 0.00192 0.00258 0.00451 1.86715 R38 2.99837 -0.00016 -0.00022 -0.00068 -0.00090 2.99747 R39 1.86985 0.00002 0.00069 -0.00082 -0.00013 1.86972 R40 2.80043 0.00003 0.00066 -0.00035 0.00031 2.80074 R41 2.81065 0.00073 0.00060 0.00070 0.00130 2.81195 R42 2.99701 -0.00077 -0.00014 -0.00149 -0.00164 2.99537 R43 3.11021 0.00009 -0.00099 0.00072 -0.00027 3.10994 R44 3.14407 -0.00281 0.00063 -0.00378 -0.00315 3.14092 A1 2.24221 0.00004 0.00046 -0.00016 0.00029 2.24251 A2 2.01920 -0.00001 -0.00027 0.00014 -0.00014 2.01906 A3 2.02176 -0.00003 -0.00017 0.00003 -0.00015 2.02161 A4 1.98586 -0.00002 -0.00003 0.00006 -0.00005 1.98582 A5 2.19383 0.00003 -0.00010 0.00003 -0.00008 2.19376 A6 2.10341 -0.00001 0.00022 -0.00012 0.00009 2.10350 A7 1.87843 -0.00011 -0.00326 0.00122 -0.00205 1.87639 A8 1.92957 0.00011 0.00276 -0.00017 0.00260 1.93216 A9 1.94719 -0.00002 -0.00056 0.00006 -0.00051 1.94668 A10 1.88048 0.00008 0.00129 -0.00015 0.00115 1.88163 A11 1.91312 -0.00007 -0.00163 -0.00073 -0.00235 1.91077 A12 1.91352 0.00001 0.00135 -0.00024 0.00110 1.91462 A13 2.02585 0.00003 0.00001 0.00030 0.00030 2.02616 A14 2.31564 -0.00007 -0.00040 -0.00021 -0.00059 2.31505 A15 1.94163 0.00004 0.00039 -0.00007 0.00029 1.94192 A16 2.13226 0.00003 0.00013 0.00005 0.00018 2.13244 A17 2.07767 -0.00001 -0.00012 0.00009 -0.00004 2.07762 A18 2.07315 -0.00002 0.00003 -0.00015 -0.00013 2.07303 A19 2.20098 -0.00004 0.00023 -0.00067 -0.00043 2.20055 A20 1.83687 -0.00007 -0.00060 0.00014 -0.00051 1.83636 A21 2.24523 0.00011 0.00042 0.00050 0.00095 2.24619 A22 1.98802 0.00008 0.00024 0.00063 0.00082 1.98884 A23 1.92904 -0.00013 -0.00073 -0.00028 -0.00105 1.92799 A24 1.89052 -0.00002 -0.00013 0.00002 -0.00010 1.89042 A25 1.84684 0.00007 -0.00090 0.00012 -0.00066 1.84618 A26 1.93392 -0.00002 0.00243 -0.00092 0.00151 1.93544 A27 1.87226 0.00002 -0.00101 0.00041 -0.00063 1.87163 A28 1.77012 -0.00002 -0.00021 -0.00082 -0.00095 1.76917 A29 1.94227 0.00001 -0.00009 0.00010 0.00000 1.94227 A30 1.96681 0.00001 0.00024 0.00107 0.00126 1.96808 A31 1.88282 0.00005 -0.00113 0.00016 -0.00099 1.88183 A32 1.94697 -0.00001 0.00034 0.00043 0.00074 1.94772 A33 1.94613 -0.00003 0.00070 -0.00093 -0.00021 1.94593 A34 1.75839 0.00008 0.00025 -0.00051 -0.00009 1.75831 A35 1.96675 -0.00004 0.00151 -0.00059 0.00084 1.96759 A36 1.87791 -0.00000 -0.00015 0.00026 0.00009 1.87800 A37 2.01541 -0.00003 -0.00004 0.00058 0.00046 2.01587 A38 1.87362 -0.00007 -0.00028 -0.00177 -0.00204 1.87158 A39 1.95702 0.00007 -0.00121 0.00173 0.00056 1.95758 A40 1.97888 0.00001 -0.00094 -0.00018 -0.00120 1.97767 A41 1.86169 -0.00001 -0.00042 -0.00013 -0.00032 1.86137 A42 1.91263 0.00004 0.00133 0.00025 0.00153 1.91416 A43 1.88492 -0.00006 0.00137 -0.00098 0.00028 1.88520 A44 1.90123 -0.00004 -0.00059 0.00054 -0.00002 1.90121 A45 1.92395 0.00005 -0.00075 0.00049 -0.00030 1.92364 A46 2.07112 -0.00003 0.00028 -0.00007 0.00038 2.07150 A47 2.08755 0.00002 0.00051 0.00017 0.00084 2.08839 A48 2.08877 0.00001 0.00007 0.00033 0.00057 2.08934 A49 2.06710 -0.00002 -0.00009 -0.00012 -0.00021 2.06690 A50 1.95256 0.00000 -0.00048 0.00056 0.00008 1.95263 A51 1.81479 0.00001 -0.00008 0.00006 -0.00007 1.81472 A52 1.84555 0.00004 0.00050 -0.00022 0.00031 1.84586 A53 2.22410 -0.00020 -0.00087 -0.00074 -0.00147 2.22263 A54 2.20677 0.00016 0.00107 0.00080 0.00198 2.20875 A55 1.88924 0.00005 0.00138 -0.00104 0.00034 1.88958 A56 1.84832 -0.00005 -0.00154 -0.00048 -0.00202 1.84629 A57 1.97207 -0.00003 -0.00067 -0.00104 -0.00170 1.97037 A58 1.90643 -0.00102 -0.01048 0.00084 -0.00964 1.89679 A59 1.89688 0.00032 0.00591 0.00007 0.00598 1.90286 A60 1.92617 -0.00014 -0.00063 -0.00092 -0.00112 1.92505 A61 2.10154 0.00029 0.00265 0.00157 0.00422 2.10576 A62 1.97787 -0.00176 0.00144 0.00123 0.00266 1.98054 A63 1.80222 -0.00021 0.00130 -0.00115 0.00016 1.80237 A64 2.01170 0.00015 0.00031 0.00049 0.00080 2.01249 A65 1.82551 0.00064 0.00304 -0.00144 0.00159 1.82710 A66 2.07646 0.00037 0.00056 0.00067 0.00120 2.07766 A67 1.80966 -0.00092 -0.00323 0.00017 -0.00311 1.80655 A68 1.91242 -0.00007 -0.00176 0.00091 -0.00087 1.91155 A69 2.08641 -0.00017 -0.00130 0.00020 -0.00110 2.08531 A70 1.76928 -0.00059 -0.00327 0.00057 -0.00272 1.76656 A71 1.81636 0.00058 0.00244 0.00117 0.00358 1.81994 A72 2.05399 0.00035 -0.00125 -0.00083 -0.00207 2.05192 A73 1.89281 -0.00048 0.00011 -0.00156 -0.00145 1.89136 A74 1.81377 0.00045 0.00452 0.00084 0.00536 1.81912 D1 -0.00244 0.00001 -0.00022 0.00067 0.00045 -0.00199 D2 -3.13997 -0.00000 -0.00121 0.00062 -0.00060 -3.14057 D3 0.00286 -0.00001 -0.00008 -0.00003 -0.00012 0.00275 D4 3.14039 0.00001 0.00091 0.00003 0.00094 3.14133 D5 0.01117 -0.00002 0.00095 0.00045 0.00139 0.01256 D6 3.13888 -0.00003 0.00057 -0.00126 -0.00073 3.13815 D7 -0.01365 0.00000 0.00135 -0.00255 -0.00119 -0.01484 D8 -3.03595 0.00000 -0.00758 -0.00113 -0.00880 -3.04476 D9 3.14103 0.00001 0.00171 -0.00094 0.00081 -3.14134 D10 0.11873 0.00001 -0.00722 0.00049 -0.00680 0.11193 D11 -3.04553 -0.00012 -0.00499 -0.00134 -0.00630 -3.05183 D12 1.16131 -0.00017 -0.00349 -0.00173 -0.00525 1.15606 D13 -0.88515 -0.00011 -0.00176 -0.00208 -0.00384 -0.88899 D14 -0.99599 -0.00003 -0.00382 -0.00089 -0.00468 -1.00068 D15 -3.07233 -0.00007 -0.00232 -0.00128 -0.00364 -3.07597 D16 1.16439 -0.00001 -0.00060 -0.00163 -0.00223 1.16217 D17 1.13828 0.00004 -0.00056 -0.00127 -0.00179 1.13649 D18 -0.93805 -0.00000 0.00095 -0.00166 -0.00075 -0.93880 D19 -2.98451 0.00006 0.00267 -0.00201 0.00067 -2.98385 D20 -2.63258 0.00012 0.00821 0.00458 0.01279 -2.61979 D21 1.56945 0.00001 0.00602 0.00419 0.01021 1.57967 D22 -0.51182 -0.00001 0.00456 0.00498 0.00954 -0.50228 D23 3.12593 -0.00001 0.00257 -0.00108 0.00149 3.12742 D24 0.00038 -0.00002 0.00046 -0.00003 0.00044 0.00082 D25 -0.02954 0.00002 0.00063 0.00151 0.00215 -0.02740 D26 3.12809 0.00002 -0.00148 0.00255 0.00110 3.12919 D27 0.00023 0.00002 -0.00085 0.00074 -0.00012 0.00011 D28 3.12717 0.00000 0.00227 -0.00136 0.00091 3.12808 D29 -3.13041 -0.00001 0.00067 -0.00129 -0.00063 -3.13104 D30 -0.00347 -0.00002 0.00379 -0.00339 0.00040 -0.00307 D31 -3.13272 -0.00000 -0.00106 -0.00064 -0.00171 -3.13443 D32 -0.00450 0.00003 -0.00294 0.00185 -0.00108 -0.00559 D33 3.01188 -0.00000 0.00234 0.00196 0.00428 3.01616 D34 0.15507 0.00002 -0.00305 0.00019 -0.00284 0.15223 D35 -0.14572 0.00001 0.00443 0.00092 0.00533 -0.14039 D36 -3.00253 0.00003 -0.00096 -0.00085 -0.00179 -3.00432 D37 0.00057 0.00000 0.00000 -0.00060 -0.00059 -0.00002 D38 -3.12552 -0.00000 -0.00203 0.00041 -0.00161 -3.12713 D39 -0.00166 -0.00001 0.00064 -0.00071 -0.00005 -0.00171 D40 -3.12515 0.00002 -0.00320 0.00189 -0.00131 -3.12646 D41 0.00961 0.00001 -0.00299 0.00343 0.00042 0.01003 D42 3.03347 -0.00002 0.00582 0.00189 0.00765 3.04111 D43 3.13605 -0.00001 0.00024 0.00124 0.00147 3.13752 D44 -0.12328 -0.00004 0.00905 -0.00030 0.00870 -0.11458 D45 -1.56518 0.00005 0.00523 0.00231 0.00756 -1.55762 D46 2.71948 -0.00001 0.00667 0.00251 0.00918 2.72866 D47 0.51849 0.00003 0.00562 0.00283 0.00846 0.52696 D48 0.55736 -0.00003 0.00384 0.00243 0.00629 0.56365 D49 -1.44116 -0.00008 0.00529 0.00263 0.00791 -1.43325 D50 2.64104 -0.00005 0.00424 0.00295 0.00719 2.64823 D51 2.58127 0.00003 0.00337 0.00252 0.00593 2.58720 D52 0.58275 -0.00002 0.00482 0.00273 0.00755 0.59030 D53 -1.61824 0.00001 0.00377 0.00305 0.00683 -1.61141 D54 1.94164 0.00013 -0.00618 -0.00035 -0.00652 1.93512 D55 -0.21845 0.00007 -0.00549 -0.00104 -0.00648 -0.22493 D56 -2.28386 0.00005 -0.00735 -0.00024 -0.00759 -2.29145 D57 -0.65332 -0.00004 -0.00119 -0.00264 -0.00390 -0.65722 D58 -2.81110 -0.00003 -0.00207 -0.00271 -0.00482 -2.81592 D59 1.30581 -0.00008 -0.00142 -0.00471 -0.00615 1.29966 D60 1.38903 -0.00003 -0.00185 -0.00285 -0.00472 1.38430 D61 -0.76875 -0.00001 -0.00273 -0.00292 -0.00564 -0.77440 D62 -2.93503 -0.00007 -0.00208 -0.00492 -0.00698 -2.94200 D63 -2.75108 -0.00004 -0.00152 -0.00362 -0.00518 -2.75626 D64 1.37432 -0.00002 -0.00239 -0.00369 -0.00610 1.36822 D65 -0.79195 -0.00008 -0.00175 -0.00569 -0.00743 -0.79938 D66 -1.22457 -0.00004 0.00891 -0.00092 0.00803 -1.21654 D67 3.13138 -0.00004 0.00981 -0.00009 0.00968 3.14105 D68 0.98779 -0.00005 0.00970 -0.00015 0.00955 0.99734 D69 2.62641 0.00001 -0.00144 0.00091 -0.00050 2.62591 D70 0.55402 0.00008 -0.00230 0.00231 0.00005 0.55407 D71 -1.52854 -0.00000 -0.00189 0.00166 -0.00024 -1.52877 D72 -1.53292 -0.00001 0.00054 0.00014 0.00070 -1.53222 D73 2.67787 0.00006 -0.00032 0.00154 0.00125 2.67912 D74 0.59531 -0.00002 0.00008 0.00089 0.00097 0.59628 D75 0.66400 0.00000 -0.00130 0.00143 0.00011 0.66411 D76 -1.40840 0.00007 -0.00216 0.00283 0.00067 -1.40773 D77 2.79223 -0.00001 -0.00176 0.00218 0.00038 2.79261 D78 3.08874 0.00001 -0.00208 0.00540 0.00338 3.09211 D79 1.08111 -0.00004 -0.00345 0.00609 0.00257 1.08369 D80 -1.07246 0.00002 -0.00207 0.00659 0.00453 -1.06793 D81 -2.40683 -0.00004 -0.00012 -0.00706 -0.00728 -2.41412 D82 0.87762 -0.00002 -0.01091 -0.00526 -0.01624 0.86139 D83 -0.34787 -0.00008 -0.00030 -0.00798 -0.00821 -0.35609 D84 2.93658 -0.00006 -0.01109 -0.00618 -0.01716 2.91942 D85 1.74177 -0.00007 -0.00075 -0.00765 -0.00842 1.73335 D86 -1.25696 -0.00006 -0.01154 -0.00585 -0.01738 -1.27433 D87 -0.21500 -0.00007 0.00502 -0.00076 0.00422 -0.21078 D88 -2.34774 -0.00005 0.00560 0.00008 0.00568 -2.34206 D89 1.86019 -0.00000 0.00593 -0.00027 0.00571 1.86590 D90 -0.53837 0.00050 0.03203 0.00767 0.03965 -0.49872 D91 -2.83195 0.00008 0.02995 0.00739 0.03735 -2.79460 D92 1.35029 -0.00036 0.02986 0.00697 0.03686 1.38715 D93 2.79180 -0.00039 -0.02850 -0.00761 -0.03611 2.75570 D94 -1.23693 -0.00011 -0.02647 -0.00748 -0.03396 -1.27089 D95 0.89124 -0.00071 -0.03111 -0.00572 -0.03684 0.85440 D96 -1.29942 -0.00003 -0.03124 -0.00024 -0.03152 -1.33095 D97 2.69384 0.00017 -0.02555 0.00022 -0.02532 2.66852 D98 0.81478 -0.00029 -0.03002 -0.00121 -0.03121 0.78358 D99 2.93899 -0.00083 -0.02813 -0.01764 -0.04577 2.89322 D100 0.62927 -0.00033 -0.02250 -0.01780 -0.04033 0.58894 D101 -1.46311 -0.00027 -0.02533 -0.01597 -0.04127 -1.50439 D102 3.10078 0.00053 0.01141 0.00275 0.01417 3.11496 D103 -1.29921 0.00019 0.01277 0.00106 0.01378 -1.28543 D104 0.93487 0.00001 0.01019 0.00252 0.01274 0.94761 D105 -1.25959 -0.00015 0.01076 0.00116 0.01196 -1.24763 D106 0.97927 -0.00027 0.01083 0.00122 0.01202 0.99129 D107 -3.10540 0.00015 0.01206 -0.00012 0.01194 -3.09346 Item Value Threshold Converged? Maximum Force 0.002809 0.002500 NO RMS Force 0.000315 0.001667 YES Maximum Displacement 0.141829 0.010000 NO RMS Displacement 0.033982 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363222 0.000000 3 C 6.935220 4.366417 0.000000 4 C 2.670352 2.122496 5.876769 0.000000 5 C 2.307348 3.519086 7.127285 1.410840 0.000000 6 C 2.224516 2.205402 5.134107 1.397329 2.382644 7 C 6.471246 4.058999 1.523802 5.591717 6.886152 8 C 5.937218 4.683371 2.571845 5.731862 6.864166 9 C 4.404054 3.757190 3.197683 4.381502 5.414634 10 C 4.407900 2.557909 3.349633 3.637133 4.880863 11 N 3.538830 4.285307 8.098915 2.418693 1.351992 12 N 1.337694 4.437521 7.577009 2.377933 1.348168 13 N 1.339221 3.526231 5.747083 2.445294 2.816208 14 N 4.030723 1.311740 5.484371 1.381640 2.557412 15 N 3.564585 1.386822 4.036558 2.205819 3.522930 16 O 6.457670 5.419184 3.768347 6.444973 7.553491 17 O 3.993541 4.643906 4.532780 4.760665 5.536688 18 O 11.720399 8.827839 5.788526 10.242808 11.287434 19 O 9.801619 7.192371 5.064331 8.295044 9.190231 20 O 9.205126 5.267892 3.829711 7.152102 8.418846 21 O 11.014430 7.509445 5.619196 9.065671 10.147091 22 O 7.478654 4.385498 3.104062 5.722868 6.803126 23 O 5.696786 2.790706 2.433892 4.476882 5.836147 24 O 7.829498 4.519789 1.449376 6.325865 7.643240 25 O 9.558255 6.446107 3.369029 8.022677 9.188770 26 P 10.499842 7.400990 4.890487 8.837530 9.893659 27 P 8.302988 4.862410 2.637355 6.549463 7.772887 28 H 1.087497 5.397425 7.615457 3.757578 3.270534 29 H 5.422550 1.079852 4.025497 3.177430 4.552133 30 H 7.650505 5.430466 1.095646 6.828591 8.022026 31 H 6.216225 3.915317 1.093165 5.175318 6.341107 32 H 7.431158 4.799736 2.138623 6.485583 7.817143 33 H 6.431207 5.497608 2.687438 6.422194 7.473533 34 H 4.261666 3.675521 2.953139 4.151546 5.120159 35 H 4.585795 3.123633 4.242907 4.043107 5.204111 36 H 3.836954 5.266362 8.951324 3.316951 2.038429 37 H 4.349164 4.095305 8.003625 2.626373 2.048125 38 H 7.416172 6.132791 3.904301 7.312029 8.461626 39 H 3.020065 4.355175 5.053946 4.071718 4.693026 40 H 11.597375 9.027749 5.831638 10.308548 11.296025 41 H 8.875941 6.266446 4.534417 7.318875 8.208970 42 H 9.961904 6.068226 4.625056 7.864305 9.072070 6 7 8 9 10 6 C 0.000000 7 C 4.646725 0.000000 8 C 4.529193 1.543578 0.000000 9 C 3.100827 2.382071 1.535405 0.000000 10 C 2.542146 2.343044 2.375831 1.549272 0.000000 11 N 3.646004 7.970031 8.089104 6.681578 6.050030 12 N 2.680861 7.247508 6.933347 5.408078 5.177674 13 N 1.345963 5.171762 4.638821 3.111383 3.099331 14 N 2.293856 5.307676 5.817033 4.707731 3.668541 15 N 1.379006 3.464514 3.669142 2.520007 1.466813 16 O 5.175575 2.443362 1.414874 2.385171 2.909634 17 O 3.369532 3.641303 2.437053 1.390022 2.487303 18 O 10.052917 7.221820 8.226345 8.822389 8.949272 19 O 8.286114 6.551338 7.479323 7.648492 7.733449 20 O 7.110765 4.691011 6.167013 6.524514 5.894012 21 O 9.143636 6.890084 8.185772 8.553388 8.239020 22 O 5.693067 4.331243 5.408717 5.351365 5.105820 23 O 3.658669 1.438436 2.378914 2.380095 1.416679 24 O 5.830805 2.398246 3.804535 4.396949 4.115386 25 O 7.736704 4.757763 5.905294 6.474057 6.453242 26 P 8.756046 6.311989 7.438123 7.856783 7.801963 27 P 6.348641 3.844904 5.153820 5.481939 5.167555 28 H 3.212588 7.112820 6.374100 4.878101 5.123362 29 H 3.229697 3.781463 4.728782 4.129459 2.837298 30 H 6.012685 2.168632 2.814289 3.727540 4.202394 31 H 4.515118 2.177148 2.885861 3.000442 3.244242 32 H 5.569003 1.096318 2.188950 3.307784 3.127580 33 H 5.227844 2.214740 1.099569 2.193010 3.348777 34 H 3.022500 2.696321 2.145616 1.104706 2.152846 35 H 2.936171 2.991806 2.840912 2.178533 1.096389 36 H 4.419827 8.844134 8.868252 7.417102 6.903486 37 H 3.998671 7.965537 8.274201 6.959136 6.191148 38 H 6.079702 2.681790 1.949913 3.235272 3.715002 39 H 2.700891 4.264964 3.265181 1.910753 2.649702 40 H 10.060793 7.305297 8.155766 8.732795 9.020454 41 H 7.352106 5.969527 6.894150 6.919083 6.937469 42 H 7.914041 5.609349 7.055726 7.409089 6.830226 11 12 13 14 15 11 N 0.000000 12 N 2.323850 0.000000 13 N 4.167305 2.410953 0.000000 14 N 3.069643 3.718216 3.589447 0.000000 15 N 4.624155 4.038142 2.456448 2.260736 0.000000 16 O 8.813375 7.539175 5.155873 6.574809 4.354031 17 O 6.877374 5.205871 2.819986 5.404215 3.271281 18 O 11.794563 11.980251 10.824899 9.513346 9.132065 19 O 9.591392 9.904070 9.078624 7.639307 7.577991 20 O 8.896657 9.361601 8.209900 6.084990 5.939954 21 O 10.469452 11.069655 10.161418 8.080445 8.167610 22 O 7.325585 7.607581 6.646056 4.968531 4.852004 23 O 6.865858 6.335517 4.424093 4.085865 2.333190 24 O 8.454841 8.302318 6.674873 5.624693 4.608766 25 O 9.817584 9.890541 8.560197 7.280305 6.704540 26 P 10.345950 10.672928 9.631015 8.032071 7.834944 27 P 8.383874 8.566235 7.304551 5.710377 5.265600 28 H 4.380249 2.057440 2.060403 5.117264 4.484479 29 H 5.199524 5.514072 4.509647 2.130637 2.147203 30 H 9.023985 8.371544 6.472659 6.521512 5.000392 31 H 7.285061 6.783736 5.129275 4.874056 3.594011 32 H 8.875676 8.212769 6.111440 6.095073 4.322631 33 H 8.699124 7.458862 5.209626 6.566978 4.495331 34 H 6.331764 5.152111 3.102967 4.486955 2.593542 35 H 6.381225 5.411940 3.313095 4.151703 2.096932 36 H 1.008855 2.507020 4.713409 4.069386 5.510061 37 H 1.008674 3.235295 4.770565 2.791422 4.727326 38 H 9.701426 8.486539 6.110905 7.342546 5.171541 39 H 6.043770 4.260442 1.905260 4.906167 2.983456 40 H 11.844004 11.899216 10.733696 9.694383 9.219267 41 H 8.608757 8.945072 8.175944 6.669579 6.681147 42 H 9.456617 10.049632 9.022320 6.771130 6.802617 16 17 18 19 20 16 O 0.000000 17 O 2.695764 0.000000 18 O 9.362742 10.095309 0.000000 19 O 8.790626 8.887558 2.502830 0.000000 20 O 7.090566 7.910299 4.575911 4.136309 0.000000 21 O 9.287549 9.919575 2.597144 2.657564 2.829230 22 O 6.673756 6.661932 4.553701 2.843989 2.655795 23 O 3.024557 3.603477 7.912223 6.944619 4.660919 24 O 4.797522 5.772182 5.114764 4.600705 2.450839 25 O 7.030416 7.808609 2.562879 2.549842 2.564905 26 P 8.618886 9.178987 1.591296 1.600817 3.241222 27 P 6.273525 6.862251 4.090998 3.256188 1.586193 28 H 6.798318 4.186657 12.448932 10.556504 10.135997 29 H 5.445166 5.193433 8.248760 6.804611 4.371544 30 H 3.953855 4.928235 5.453099 5.054588 4.378240 31 H 4.238069 4.316402 5.877115 4.700474 4.078545 32 H 2.556724 4.426982 7.324376 6.998645 4.711188 33 H 2.085894 2.880703 7.899427 7.254440 6.491551 34 H 3.317370 2.076296 8.200622 6.839695 6.236777 35 H 2.828268 2.613574 9.904098 8.781374 6.658062 36 H 9.588775 7.493206 12.544478 10.273786 9.824040 37 H 9.048386 7.333675 11.377600 9.177092 8.367193 38 H 0.969693 3.615551 9.200396 8.891464 7.124951 39 H 3.602340 0.986353 10.502469 9.089224 8.196719 40 H 9.334442 9.942385 0.972155 2.497984 5.211540 41 H 8.227043 8.155650 3.342281 0.988055 3.785111 42 H 8.019469 8.796751 4.071340 3.789345 0.989413 21 22 23 24 25 21 O 0.000000 22 O 3.558061 0.000000 23 O 7.129550 4.337725 0.000000 24 O 4.515922 2.628634 2.879386 0.000000 25 O 2.556407 2.556449 5.363138 2.563224 0.000000 26 P 1.482087 3.115006 6.776307 4.074533 1.645710 27 P 3.106018 1.488019 4.071089 1.585082 1.662101 28 H 11.898141 8.343636 6.468530 8.622380 10.330976 29 H 6.785505 3.968578 2.515581 3.865442 5.833138 30 H 5.771142 3.677860 3.383916 2.067011 3.289495 31 H 5.649513 2.602477 2.669534 2.086234 3.560089 32 H 7.000832 4.922971 2.050752 2.547648 4.903024 33 H 8.199431 5.538795 3.314629 4.056882 5.776660 34 H 8.001639 4.669511 2.774896 4.200359 5.964372 35 H 9.141966 6.126143 2.069432 4.933493 7.378904 36 H 11.280169 8.140553 7.785685 9.364578 10.647056 37 H 9.886659 6.930416 6.820332 8.190246 9.449233 38 H 9.261100 6.949091 3.527083 4.824918 6.953348 39 H 10.188484 6.790453 3.956820 6.225296 8.220074 40 H 3.410266 4.749359 8.083063 5.389777 2.917518 41 H 2.964907 2.003421 6.223954 4.134252 2.601382 42 H 1.978047 2.992008 5.627166 3.285854 2.590493 26 27 28 29 30 26 P 0.000000 27 P 2.765918 0.000000 28 H 11.299106 9.158005 0.000000 29 H 6.805968 4.196034 6.440295 0.000000 30 H 4.841194 3.113569 8.233819 5.120823 0.000000 31 H 4.865596 2.707937 6.912953 3.770148 1.789674 32 H 6.514983 4.125598 8.064013 4.349337 2.524653 33 H 7.282452 5.308714 6.769882 5.560487 2.517505 34 H 7.225103 5.030934 4.777563 4.103905 3.463431 35 H 8.769387 6.084144 5.219743 3.394935 5.036858 36 H 11.121388 9.262575 4.487187 6.197150 9.837278 37 H 9.883327 7.987132 5.267963 4.868478 8.967631 38 H 8.581035 6.364534 7.754085 6.026025 3.897067 39 H 9.495978 7.168517 3.216070 5.078593 5.561217 40 H 2.163547 4.462086 12.263258 8.545633 5.382535 41 H 2.133531 2.778852 9.658566 5.931505 4.700138 42 H 2.748357 2.125600 10.898937 5.199273 5.056643 31 32 33 34 35 31 H 0.000000 32 H 3.059174 0.000000 33 H 2.955589 2.780454 0.000000 34 H 2.410527 3.759500 2.413470 0.000000 35 H 4.281589 3.508453 3.893190 3.044564 0.000000 36 H 8.095373 9.777972 9.426607 7.034516 7.215730 37 H 7.211375 8.827245 8.908858 6.582587 6.578989 38 H 4.567852 2.438924 2.318156 4.055370 3.656377 39 H 4.666297 5.127253 3.735666 2.305956 2.772417 40 H 5.838708 7.488321 7.715066 8.049978 10.004964 41 H 4.035121 6.515304 6.759354 6.090354 7.994826 42 H 4.804704 5.630774 7.302682 7.043959 7.622231 36 37 38 39 40 36 H 0.000000 37 H 1.744677 0.000000 38 H 10.496800 9.891696 0.000000 39 H 6.606633 6.576184 4.547478 0.000000 40 H 12.550280 11.491867 9.186031 10.352430 0.000000 41 H 9.301902 8.199686 8.417600 8.293309 3.371462 42 H 10.355305 8.870601 8.028206 9.065679 4.812090 41 42 41 H 0.000000 42 H 3.606100 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.347936 -0.784487 -1.327305 2 6 0 1.994192 -0.941881 1.459331 3 6 0 -1.025721 1.720155 -0.231610 4 6 0 3.612914 -1.830130 0.412554 5 6 0 4.612826 -2.638846 -0.167640 6 6 0 3.601808 -0.489424 0.018966 7 6 0 0.072792 2.497672 0.483029 8 6 0 1.049728 3.220372 -0.468777 9 6 0 2.111012 2.134108 -0.694995 10 6 0 2.179338 1.498730 0.716341 11 7 0 4.746211 -3.949133 0.137708 12 7 0 5.475870 -2.085357 -1.043062 13 7 0 4.449612 0.087932 -0.852530 14 7 0 2.597552 -2.097102 1.310716 15 7 0 2.542984 0.077850 0.696277 16 8 0 1.678572 4.313063 0.173446 17 8 0 3.309057 2.646178 -1.179385 18 8 0 -6.360358 -0.252308 -1.307748 19 8 0 -4.397862 -1.744637 -1.738703 20 8 0 -3.222718 -0.467971 2.016055 21 8 0 -5.445792 -1.621942 0.700443 22 8 0 -2.038979 -1.213855 -0.241302 23 8 0 0.882462 1.611201 1.275306 24 8 0 -1.925029 1.204930 0.781543 25 8 0 -4.087588 0.315168 -0.268115 26 15 0 -5.123489 -0.927770 -0.568741 27 15 0 -2.715628 -0.148809 0.547381 28 1 0 6.066367 -0.384696 -2.039116 29 1 0 1.138776 -0.754550 2.091192 30 1 0 -1.603372 2.380405 -0.887987 31 1 0 -0.616512 0.889324 -0.812367 32 1 0 -0.399958 3.208123 1.171273 33 1 0 0.575999 3.526167 -1.412770 34 1 0 1.676222 1.378423 -1.373430 35 1 0 2.905542 2.043109 1.331441 36 1 0 5.405670 -4.503937 -0.386787 37 1 0 4.040804 -4.405914 0.695539 38 1 0 1.013615 5.003660 0.319094 39 1 0 3.923722 1.877301 -1.241905 40 1 0 -6.191360 -0.082739 -2.249963 41 1 0 -3.456529 -1.898128 -1.480664 42 1 0 -4.052915 -1.003435 1.961400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2637221 0.0825573 0.0694911 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3079.5333902845 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95881791 A.U. after 11 cycles Convg = 0.6662D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002757545 RMS 0.000256931 Step number 38 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.44D-01 DXMaxT set to 6.04D-01 Eigenvalues --- 0.00251 0.00280 0.00400 0.00521 0.00611 Eigenvalues --- 0.00955 0.01376 0.01703 0.02019 0.02109 Eigenvalues --- 0.02188 0.02233 0.02268 0.02342 0.02375 Eigenvalues --- 0.02652 0.02893 0.02922 0.03068 0.03333 Eigenvalues --- 0.03543 0.04073 0.04233 0.04486 0.05146 Eigenvalues --- 0.05320 0.05404 0.05441 0.05545 0.05610 Eigenvalues --- 0.05681 0.05976 0.06149 0.06516 0.06739 Eigenvalues --- 0.07398 0.07673 0.09059 0.09926 0.10733 Eigenvalues --- 0.11648 0.13660 0.13810 0.13848 0.14430 Eigenvalues --- 0.14815 0.15146 0.15838 0.15968 0.15994 Eigenvalues --- 0.15999 0.16008 0.16017 0.16123 0.16410 Eigenvalues --- 0.16712 0.17100 0.17453 0.18977 0.19067 Eigenvalues --- 0.20230 0.20946 0.22024 0.22368 0.22860 Eigenvalues --- 0.23490 0.23899 0.24027 0.24494 0.24983 Eigenvalues --- 0.25019 0.25331 0.25828 0.26063 0.26916 Eigenvalues --- 0.27949 0.28418 0.31035 0.34000 0.34042 Eigenvalues --- 0.34199 0.34231 0.34318 0.34356 0.37552 Eigenvalues --- 0.38870 0.39292 0.39839 0.41338 0.42339 Eigenvalues --- 0.43218 0.44063 0.44680 0.45760 0.48199 Eigenvalues --- 0.49888 0.50584 0.51060 0.51167 0.51912 Eigenvalues --- 0.52889 0.53743 0.54893 0.55543 0.57046 Eigenvalues --- 0.61139 0.61526 0.62538 0.65170 0.72330 Eigenvalues --- 0.76591 0.77144 0.79749 0.91475 0.94369 Eigenvalues --- 0.98147 0.99309 0.99499 1.00816 1.05546 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.49496 -0.23949 -0.88404 0.20076 0.35026 DIIS coeff's: 0.39495 -0.24033 0.05808 -0.05336 -0.05464 DIIS coeff's: -0.02195 0.07605 0.01552 -0.06293 0.04932 DIIS coeff's: -0.08616 0.00300 Cosine: 0.661 > 0.000 Length: 1.578 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01682207 RMS(Int)= 0.00011169 Iteration 2 RMS(Cart)= 0.00019746 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52788 -0.00005 0.00000 -0.00015 -0.00014 2.52773 R2 2.53076 -0.00005 0.00007 -0.00011 -0.00004 2.53072 R3 2.05507 0.00005 -0.00010 0.00009 -0.00001 2.05506 R4 2.47883 -0.00004 0.00010 -0.00018 -0.00008 2.47875 R5 2.62071 0.00012 -0.00013 0.00026 0.00014 2.62086 R6 2.04062 0.00006 -0.00003 0.00009 0.00006 2.04068 R7 2.87957 -0.00015 0.00059 -0.00089 -0.00029 2.87928 R8 2.73892 -0.00003 0.00073 -0.00015 0.00058 2.73951 R9 2.07047 -0.00001 -0.00021 0.00008 -0.00013 2.07034 R10 2.06578 0.00001 -0.00014 -0.00001 -0.00016 2.06562 R11 2.66610 -0.00002 -0.00006 0.00003 -0.00003 2.66607 R12 2.64057 -0.00003 0.00007 0.00010 0.00017 2.64074 R13 2.61092 0.00001 -0.00022 -0.00002 -0.00025 2.61067 R14 2.55489 -0.00006 -0.00012 -0.00005 -0.00017 2.55472 R15 2.54767 0.00004 0.00011 -0.00006 0.00005 2.54772 R16 2.54350 -0.00001 -0.00003 0.00001 -0.00003 2.54348 R17 2.60594 0.00006 -0.00010 0.00020 0.00011 2.60605 R18 2.91694 0.00000 -0.00063 0.00034 -0.00030 2.91664 R19 2.71825 -0.00011 0.00055 -0.00012 0.00040 2.71865 R20 2.07174 0.00004 -0.00021 0.00025 0.00005 2.07179 R21 2.90149 0.00016 -0.00065 0.00040 -0.00023 2.90126 R22 2.67373 0.00010 0.00070 -0.00021 0.00049 2.67422 R23 2.07788 0.00001 -0.00018 0.00009 -0.00009 2.07780 R24 2.92770 0.00025 -0.00023 0.00010 -0.00011 2.92759 R25 2.62676 0.00020 -0.00070 0.00004 -0.00066 2.62610 R26 2.08759 0.00003 0.00042 -0.00017 0.00025 2.08784 R27 2.77187 0.00001 -0.00014 0.00000 -0.00013 2.77174 R28 2.67714 -0.00001 0.00058 0.00028 0.00085 2.67799 R29 2.07188 0.00010 -0.00026 0.00028 0.00002 2.07189 R30 1.90646 0.00004 -0.00011 0.00011 0.00000 1.90646 R31 1.90612 0.00005 -0.00014 0.00012 -0.00002 1.90610 R32 1.83245 0.00002 -0.00002 -0.00000 -0.00002 1.83243 R33 1.86394 0.00038 -0.00005 0.00047 0.00042 1.86436 R34 3.00711 0.00011 0.00061 0.00037 0.00099 3.00810 R35 1.83711 0.00016 -0.00030 0.00023 -0.00007 1.83704 R36 3.02511 -0.00012 0.00010 -0.00039 -0.00029 3.02482 R37 1.86715 0.00080 0.00229 0.00067 0.00295 1.87011 R38 2.99747 0.00014 -0.00040 0.00009 -0.00030 2.99717 R39 1.86972 0.00012 -0.00042 -0.00036 -0.00078 1.86894 R40 2.80074 -0.00019 0.00002 -0.00036 -0.00034 2.80040 R41 2.81195 0.00053 0.00068 0.00051 0.00119 2.81313 R42 2.99537 -0.00040 -0.00063 -0.00085 -0.00148 2.99389 R43 3.10994 0.00060 0.00013 0.00106 0.00120 3.11114 R44 3.14092 -0.00276 -0.00263 -0.00245 -0.00508 3.13583 A1 2.24251 -0.00006 -0.00012 0.00019 0.00007 2.24258 A2 2.01906 0.00005 0.00007 0.00003 0.00010 2.01916 A3 2.02161 0.00001 0.00005 -0.00022 -0.00017 2.02144 A4 1.98582 0.00004 -0.00008 0.00030 0.00020 1.98601 A5 2.19376 0.00000 0.00019 -0.00018 -0.00002 2.19374 A6 2.10350 -0.00004 -0.00003 -0.00011 -0.00016 2.10334 A7 1.87639 0.00007 -0.00103 0.00046 -0.00057 1.87582 A8 1.93216 -0.00005 0.00101 -0.00035 0.00065 1.93282 A9 1.94668 0.00005 0.00006 0.00045 0.00052 1.94720 A10 1.88163 -0.00005 -0.00027 0.00002 -0.00025 1.88138 A11 1.91077 -0.00001 -0.00018 -0.00051 -0.00068 1.91008 A12 1.91462 -0.00001 0.00035 -0.00008 0.00027 1.91489 A13 2.02616 -0.00001 -0.00002 0.00024 0.00022 2.02638 A14 2.31505 -0.00000 -0.00010 -0.00031 -0.00041 2.31464 A15 1.94192 0.00001 0.00014 0.00007 0.00019 1.94211 A16 2.13244 -0.00002 -0.00004 0.00007 0.00003 2.13247 A17 2.07762 0.00001 0.00008 -0.00006 0.00002 2.07765 A18 2.07303 0.00001 -0.00004 0.00000 -0.00004 2.07299 A19 2.20055 -0.00005 -0.00008 -0.00036 -0.00045 2.20010 A20 1.83636 0.00004 -0.00017 0.00007 -0.00010 1.83626 A21 2.24619 0.00000 0.00026 0.00030 0.00057 2.24675 A22 1.98884 0.00008 0.00087 -0.00086 0.00004 1.98888 A23 1.92799 -0.00002 -0.00040 -0.00075 -0.00112 1.92687 A24 1.89042 -0.00002 -0.00021 0.00062 0.00038 1.89081 A25 1.84618 -0.00002 -0.00027 0.00054 0.00017 1.84635 A26 1.93544 -0.00005 0.00074 -0.00087 -0.00012 1.93532 A27 1.87163 0.00004 -0.00083 0.00144 0.00065 1.87228 A28 1.76917 0.00006 0.00040 0.00020 0.00053 1.76970 A29 1.94227 -0.00006 -0.00022 -0.00037 -0.00058 1.94169 A30 1.96808 -0.00002 0.00005 0.00019 0.00027 1.96835 A31 1.88183 0.00010 -0.00027 0.00066 0.00040 1.88223 A32 1.94772 -0.00005 0.00013 -0.00042 -0.00026 1.94746 A33 1.94593 -0.00001 -0.00007 -0.00020 -0.00029 1.94564 A34 1.75831 -0.00012 -0.00023 -0.00014 -0.00043 1.75787 A35 1.96759 -0.00001 0.00034 -0.00046 -0.00010 1.96749 A36 1.87800 -0.00002 -0.00060 0.00011 -0.00048 1.87752 A37 2.01587 0.00014 0.00073 0.00041 0.00118 2.01704 A38 1.87158 0.00007 -0.00073 0.00003 -0.00068 1.87090 A39 1.95758 -0.00006 0.00030 0.00003 0.00033 1.95791 A40 1.97767 0.00031 0.00024 0.00064 0.00091 1.97859 A41 1.86137 -0.00004 -0.00038 -0.00056 -0.00101 1.86036 A42 1.91416 -0.00002 0.00100 -0.00029 0.00071 1.91487 A43 1.88520 -0.00017 -0.00019 -0.00078 -0.00094 1.88426 A44 1.90121 -0.00008 0.00017 0.00030 0.00045 1.90166 A45 1.92364 -0.00001 -0.00091 0.00068 -0.00020 1.92344 A46 2.07150 -0.00002 0.00008 -0.00006 0.00001 2.07151 A47 2.08839 -0.00001 0.00018 0.00007 0.00024 2.08864 A48 2.08934 0.00002 0.00014 0.00013 0.00026 2.08960 A49 2.06690 0.00001 -0.00002 -0.00012 -0.00014 2.06675 A50 1.95263 0.00009 0.00016 0.00012 0.00028 1.95291 A51 1.81472 -0.00000 0.00002 -0.00012 -0.00012 1.81459 A52 1.84586 -0.00009 0.00020 -0.00033 -0.00015 1.84571 A53 2.22263 -0.00017 -0.00086 -0.00089 -0.00177 2.22086 A54 2.20875 0.00024 0.00095 0.00105 0.00196 2.21071 A55 1.88958 0.00001 0.00008 0.00012 0.00021 1.88978 A56 1.84629 0.00031 -0.00043 0.00038 -0.00005 1.84624 A57 1.97037 -0.00016 -0.00106 -0.00086 -0.00191 1.96845 A58 1.89679 0.00073 -0.00217 0.00122 -0.00095 1.89584 A59 1.90286 0.00008 0.00239 0.00164 0.00404 1.90689 A60 1.92505 0.00010 0.00008 0.00018 0.00004 1.92508 A61 2.10576 0.00006 0.00216 -0.00003 0.00213 2.10789 A62 1.98054 -0.00141 0.00034 0.00056 0.00090 1.98143 A63 1.80237 -0.00007 0.00112 -0.00092 0.00019 1.80256 A64 2.01249 0.00007 -0.00026 0.00037 0.00011 2.01260 A65 1.82710 0.00019 -0.00045 0.00024 -0.00022 1.82687 A66 2.07766 0.00023 0.00046 0.00137 0.00182 2.07948 A67 1.80655 -0.00035 -0.00197 0.00015 -0.00185 1.80470 A68 1.91155 -0.00011 0.00088 -0.00129 -0.00043 1.91112 A69 2.08531 -0.00013 -0.00126 -0.00001 -0.00131 2.08400 A70 1.76656 0.00031 0.00009 -0.00009 -0.00001 1.76655 A71 1.81994 -0.00002 0.00171 -0.00049 0.00119 1.82113 A72 2.05192 0.00023 0.00069 -0.00150 -0.00084 2.05108 A73 1.89136 -0.00039 -0.00177 0.00088 -0.00090 1.89046 A74 1.81912 -0.00001 0.00119 0.00146 0.00265 1.82178 D1 -0.00199 -0.00003 0.00016 -0.00063 -0.00046 -0.00246 D2 -3.14057 0.00001 -0.00027 0.00004 -0.00024 -3.14081 D3 0.00275 -0.00001 -0.00038 0.00011 -0.00028 0.00247 D4 3.14133 -0.00004 0.00006 -0.00055 -0.00050 3.14083 D5 0.01256 -0.00010 -0.00153 0.00071 -0.00082 0.01173 D6 3.13815 -0.00001 -0.00094 0.00151 0.00055 3.13870 D7 -0.01484 0.00007 0.00155 0.00002 0.00158 -0.01326 D8 -3.04476 0.00011 -0.00044 0.00152 0.00103 -3.04373 D9 -3.14134 -0.00001 0.00099 -0.00073 0.00028 -3.14106 D10 0.11193 0.00003 -0.00100 0.00077 -0.00028 0.11165 D11 -3.05183 0.00003 -0.00509 0.00410 -0.00103 -3.05286 D12 1.15606 0.00002 -0.00502 0.00451 -0.00048 1.15558 D13 -0.88899 -0.00000 -0.00368 0.00283 -0.00085 -0.88984 D14 -1.00068 -0.00002 -0.00548 0.00420 -0.00131 -1.00198 D15 -3.07597 -0.00002 -0.00540 0.00461 -0.00076 -3.07673 D16 1.16217 -0.00005 -0.00407 0.00293 -0.00114 1.16103 D17 1.13649 -0.00003 -0.00427 0.00416 -0.00013 1.13636 D18 -0.93880 -0.00004 -0.00420 0.00458 0.00042 -0.93839 D19 -2.98385 -0.00006 -0.00286 0.00290 0.00004 -2.98381 D20 -2.61979 0.00008 0.00683 0.00780 0.01463 -2.60516 D21 1.57967 0.00012 0.00636 0.00795 0.01431 1.59398 D22 -0.50228 0.00018 0.00619 0.00833 0.01452 -0.48776 D23 3.12742 -0.00003 -0.00020 0.00107 0.00087 3.12829 D24 0.00082 -0.00000 -0.00009 -0.00020 -0.00029 0.00054 D25 -0.02740 0.00003 0.00074 0.00028 0.00103 -0.02637 D26 3.12919 0.00006 0.00084 -0.00098 -0.00013 3.12906 D27 0.00011 -0.00003 -0.00017 -0.00035 -0.00052 -0.00041 D28 3.12808 -0.00001 0.00070 0.00060 0.00130 3.12938 D29 -3.13104 -0.00008 -0.00091 0.00027 -0.00064 -3.13169 D30 -0.00307 -0.00005 -0.00005 0.00123 0.00118 -0.00189 D31 -3.13443 0.00004 0.00004 -0.00044 -0.00040 -3.13483 D32 -0.00559 0.00009 0.00095 -0.00120 -0.00025 -0.00583 D33 3.01616 -0.00001 0.00129 -0.00039 0.00090 3.01706 D34 0.15223 0.00002 -0.00028 -0.00096 -0.00124 0.15099 D35 -0.14039 -0.00004 0.00118 0.00087 0.00205 -0.13834 D36 -3.00432 -0.00000 -0.00039 0.00030 -0.00009 -3.00441 D37 -0.00002 0.00003 0.00010 0.00063 0.00073 0.00071 D38 -3.12713 0.00006 0.00020 -0.00059 -0.00039 -3.12752 D39 -0.00171 0.00004 0.00038 0.00039 0.00078 -0.00093 D40 -3.12646 0.00000 -0.00068 -0.00078 -0.00147 -3.12793 D41 0.01003 -0.00001 -0.00083 -0.00074 -0.00157 0.00846 D42 3.04111 -0.00009 0.00110 -0.00239 -0.00134 3.03978 D43 3.13752 0.00002 0.00006 0.00024 0.00030 3.13782 D44 -0.11458 -0.00006 0.00199 -0.00141 0.00054 -0.11404 D45 -1.55762 0.00002 0.00041 -0.00216 -0.00176 -1.55938 D46 2.72866 -0.00010 0.00060 -0.00287 -0.00226 2.72640 D47 0.52696 -0.00002 0.00083 -0.00245 -0.00162 0.52533 D48 0.56365 0.00002 0.00024 -0.00324 -0.00301 0.56064 D49 -1.43325 -0.00010 0.00043 -0.00395 -0.00351 -1.43677 D50 2.64823 -0.00002 0.00066 -0.00353 -0.00288 2.64535 D51 2.58720 0.00003 -0.00051 -0.00167 -0.00221 2.58499 D52 0.59030 -0.00009 -0.00032 -0.00239 -0.00271 0.58759 D53 -1.61141 -0.00001 -0.00009 -0.00197 -0.00207 -1.61348 D54 1.93512 0.00009 0.00162 0.00415 0.00578 1.94090 D55 -0.22493 0.00002 0.00097 0.00529 0.00627 -0.21866 D56 -2.29145 0.00008 0.00067 0.00533 0.00600 -2.28544 D57 -0.65722 -0.00000 -0.00129 0.00022 -0.00105 -0.65827 D58 -2.81592 -0.00009 -0.00220 0.00005 -0.00213 -2.81805 D59 1.29966 0.00001 -0.00239 0.00024 -0.00214 1.29752 D60 1.38430 -0.00001 -0.00146 0.00016 -0.00130 1.38300 D61 -0.77440 -0.00009 -0.00237 -0.00002 -0.00238 -0.77678 D62 -2.94200 0.00001 -0.00255 0.00017 -0.00239 -2.94440 D63 -2.75626 0.00001 -0.00165 0.00008 -0.00155 -2.75781 D64 1.36822 -0.00007 -0.00255 -0.00009 -0.00263 1.36559 D65 -0.79938 0.00003 -0.00274 0.00010 -0.00264 -0.80203 D66 -1.21654 -0.00000 0.00052 -0.00397 -0.00349 -1.22003 D67 3.14105 -0.00010 0.00030 -0.00437 -0.00404 3.13701 D68 0.99734 -0.00009 0.00036 -0.00416 -0.00381 0.99353 D69 2.62591 -0.00006 0.00123 0.00194 0.00316 2.62907 D70 0.55407 -0.00000 0.00158 0.00289 0.00446 0.55853 D71 -1.52877 0.00004 0.00233 0.00255 0.00489 -1.52388 D72 -1.53222 -0.00009 0.00186 0.00150 0.00335 -1.52887 D73 2.67912 -0.00003 0.00222 0.00245 0.00465 2.68378 D74 0.59628 0.00001 0.00296 0.00211 0.00509 0.60137 D75 0.66411 -0.00001 0.00222 0.00187 0.00409 0.66820 D76 -1.40773 0.00005 0.00258 0.00282 0.00539 -1.40233 D77 2.79261 0.00009 0.00332 0.00248 0.00583 2.79844 D78 3.09211 0.00014 0.00101 0.00653 0.00752 3.09963 D79 1.08369 0.00022 0.00057 0.00676 0.00735 1.09103 D80 -1.06793 0.00006 0.00070 0.00635 0.00706 -1.06087 D81 -2.41412 0.00004 -0.00418 -0.00586 -0.01002 -2.42413 D82 0.86139 0.00012 -0.00656 -0.00394 -0.01048 0.85091 D83 -0.35609 0.00006 -0.00464 -0.00668 -0.01135 -0.36744 D84 2.91942 0.00014 -0.00702 -0.00476 -0.01181 2.90761 D85 1.73335 -0.00009 -0.00574 -0.00614 -0.01188 1.72147 D86 -1.27433 -0.00001 -0.00812 -0.00423 -0.01234 -1.28667 D87 -0.21078 -0.00004 -0.00163 -0.00519 -0.00679 -0.21757 D88 -2.34206 -0.00030 -0.00157 -0.00521 -0.00677 -2.34883 D89 1.86590 -0.00009 -0.00115 -0.00549 -0.00663 1.85926 D90 -0.49872 0.00020 0.01316 0.00505 0.01818 -0.48053 D91 -2.79460 -0.00010 0.01180 0.00374 0.01553 -2.77907 D92 1.38715 -0.00014 0.01117 0.00497 0.01616 1.40332 D93 2.75570 -0.00023 -0.01464 -0.00286 -0.01750 2.73820 D94 -1.27089 -0.00003 -0.01365 -0.00214 -0.01580 -1.28669 D95 0.85440 -0.00031 -0.01385 -0.00285 -0.01670 0.83770 D96 -1.33095 0.00047 -0.00983 0.00025 -0.00956 -1.34050 D97 2.66852 -0.00004 -0.00979 0.00240 -0.00742 2.66109 D98 0.78358 -0.00013 -0.01164 0.00101 -0.01062 0.77296 D99 2.89322 -0.00029 -0.01907 -0.01211 -0.03121 2.86201 D100 0.58894 -0.00056 -0.01792 -0.01091 -0.02882 0.56012 D101 -1.50439 -0.00020 -0.01694 -0.01224 -0.02916 -1.53354 D102 3.11496 0.00018 0.00558 0.00234 0.00793 3.12289 D103 -1.28543 0.00005 0.00594 0.00147 0.00741 -1.27802 D104 0.94761 0.00004 0.00571 0.00247 0.00818 0.95579 D105 -1.24763 -0.00006 0.00465 -0.00215 0.00247 -1.24516 D106 0.99129 -0.00045 0.00304 -0.00196 0.00110 0.99240 D107 -3.09346 -0.00040 0.00355 -0.00238 0.00118 -3.09228 Item Value Threshold Converged? Maximum Force 0.002758 0.002500 NO RMS Force 0.000257 0.001667 YES Maximum Displacement 0.086825 0.010000 NO RMS Displacement 0.016855 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363194 0.000000 3 C 6.932669 4.380152 0.000000 4 C 2.670195 2.122256 5.883687 0.000000 5 C 2.307207 3.518784 7.132345 1.410826 0.000000 6 C 2.224694 2.205384 5.136414 1.397417 2.382871 7 C 6.470071 4.064235 1.523647 5.593928 6.887685 8 C 5.935212 4.686402 2.571619 5.732856 6.864833 9 C 4.401991 3.759932 3.199103 4.382513 5.415394 10 C 4.410492 2.556791 3.352260 3.637528 4.881829 11 N 3.538613 4.284786 8.106049 2.418621 1.351901 12 N 1.337619 4.437436 7.577773 2.377960 1.348194 13 N 1.339199 3.526331 5.744357 2.445083 2.816044 14 N 4.030517 1.311699 5.497231 1.381507 2.557048 15 N 3.564936 1.386898 4.043305 2.205854 3.523063 16 O 6.459773 5.417774 3.767569 6.444618 7.553872 17 O 3.993494 4.644364 4.533185 4.760963 5.537362 18 O 11.730937 8.834411 5.811402 10.248882 11.292880 19 O 9.800930 7.198298 5.075026 8.297735 9.191695 20 O 9.160571 5.228337 3.825900 7.107913 8.373189 21 O 10.995432 7.492252 5.632429 9.044724 10.124286 22 O 7.460705 4.398483 3.096974 5.723017 6.799726 23 O 5.696453 2.789795 2.432993 4.475549 5.834812 24 O 7.826918 4.532064 1.449684 6.331456 7.647063 25 O 9.564182 6.454579 3.388731 8.029006 9.194213 26 P 10.497832 7.400745 4.908072 8.834625 9.889467 27 P 8.288001 4.862354 2.638521 6.542315 7.763829 28 H 1.087491 5.397370 7.609841 3.757419 3.270470 29 H 5.422586 1.079882 4.044528 3.177226 4.551832 30 H 7.648146 5.444696 1.095579 6.836625 8.028336 31 H 6.213439 3.933784 1.093081 5.185205 6.348401 32 H 7.430406 4.801850 2.138790 6.486139 7.817440 33 H 6.426399 5.503392 2.687080 6.424203 7.474606 34 H 4.255859 3.681776 2.953467 4.153908 5.121471 35 H 4.597497 3.118611 4.242722 4.045542 5.208848 36 H 3.836666 5.265954 8.957445 3.316924 2.038358 37 H 4.349059 4.094820 8.013742 2.626453 2.048177 38 H 7.417801 6.133888 3.903863 7.313007 8.462851 39 H 3.019975 4.357417 5.054335 4.073103 4.694168 40 H 11.620011 9.045586 5.863598 10.325625 11.312017 41 H 8.863478 6.268350 4.527205 7.316553 8.205968 42 H 9.921255 6.030526 4.626083 7.822401 9.028537 6 7 8 9 10 6 C 0.000000 7 C 4.647136 0.000000 8 C 4.528325 1.543421 0.000000 9 C 3.099772 2.382368 1.535281 0.000000 10 C 2.543386 2.343617 2.375262 1.549212 0.000000 11 N 3.646124 7.972178 8.090393 6.682924 6.050449 12 N 2.681202 7.247561 6.932693 5.407543 5.179635 13 N 1.345949 5.170501 4.636389 3.108448 3.102155 14 N 2.293969 5.312314 5.819975 4.710485 3.668001 15 N 1.379064 3.466983 3.669877 2.520651 1.466742 16 O 5.175630 2.442956 1.415135 2.385624 2.908654 17 O 3.368922 3.641478 2.436584 1.389672 2.487880 18 O 10.062242 7.241221 8.260679 8.852757 8.963127 19 O 8.287709 6.558142 7.496146 7.663985 7.737878 20 O 7.068050 4.675638 6.152790 6.500010 5.859778 21 O 9.125818 6.892923 8.196475 8.557197 8.228474 22 O 5.684110 4.323058 5.397926 5.339968 5.098449 23 O 3.657850 1.438648 2.379102 2.379506 1.417131 24 O 5.832410 2.397866 3.804275 4.397595 4.116853 25 O 7.743508 4.771536 5.928693 6.494903 6.462754 26 P 8.754880 6.322995 7.459702 7.874196 7.805677 27 P 6.337903 3.840913 5.151531 5.476998 5.159297 28 H 3.212643 7.110416 6.370877 4.874884 5.126218 29 H 3.229683 3.788872 4.733162 4.133128 2.835248 30 H 6.015606 2.168913 2.815211 3.730196 4.205284 31 H 4.518978 2.177314 2.885998 3.002953 3.248811 32 H 5.568691 1.096342 2.188746 3.307426 3.126508 33 H 5.226403 2.214755 1.099523 2.192681 3.348424 34 H 3.020293 2.695168 2.145242 1.104838 2.152372 35 H 2.942663 2.989284 2.838148 2.179011 1.096399 36 H 4.419980 8.845993 8.869576 7.418547 6.904273 37 H 3.998871 7.968801 8.276679 6.961621 6.191146 38 H 6.080579 2.683089 1.950271 3.235661 3.715614 39 H 2.701848 4.266302 3.265084 1.910572 2.653802 40 H 10.082282 7.337100 8.204773 8.777677 9.048130 41 H 7.343657 5.959178 6.889644 6.915320 6.928103 42 H 7.874870 5.597456 7.047020 7.390736 6.799618 11 12 13 14 15 11 N 0.000000 12 N 2.323768 0.000000 13 N 4.167058 2.410906 0.000000 14 N 3.069082 3.718001 3.589374 0.000000 15 N 4.624111 4.038493 2.456822 2.260911 0.000000 16 O 8.813281 7.540659 5.157732 6.573765 4.353169 17 O 6.878185 5.206412 2.819187 5.404973 3.270995 18 O 11.796550 11.987818 10.836941 9.517517 9.142910 19 O 9.592740 9.903738 9.078908 7.644560 7.582541 20 O 8.850823 9.315548 8.167690 6.043012 5.901021 21 O 10.443850 11.047830 10.144968 8.059625 8.153219 22 O 7.327878 7.595409 6.628431 4.982172 4.850001 23 O 6.864084 6.334684 4.424151 4.084574 2.332695 24 O 8.460557 8.302389 6.672390 5.636098 4.614148 25 O 9.821829 9.895774 8.567132 7.287428 6.713545 26 P 10.339659 10.669137 9.630699 8.029524 7.836483 27 P 8.376906 8.553365 7.290260 5.709610 5.259111 28 H 4.380149 2.057430 2.060273 5.117048 4.484747 29 H 5.198950 5.514010 4.509836 2.130616 2.147200 30 H 9.032755 8.373047 6.470041 6.535587 5.007578 31 H 7.294999 6.785296 5.126262 4.891512 3.603685 32 H 8.876168 8.212511 6.110703 6.096943 4.323226 33 H 8.701679 7.456872 5.204304 6.572662 4.496942 34 H 6.334687 5.149901 3.095561 4.493227 2.595243 35 H 6.384028 5.420725 3.325507 4.148963 2.097203 36 H 1.008858 2.506800 4.713145 4.068934 5.510139 37 H 1.008664 3.235312 4.770445 2.790949 4.727348 38 H 9.702461 8.488086 6.112450 7.343688 5.172414 39 H 6.044942 4.260990 1.905213 4.908238 2.985415 40 H 11.855409 11.917893 10.758452 9.708940 9.242605 41 H 8.609770 8.936785 8.162896 6.673849 6.675782 42 H 9.411627 10.006605 8.984308 6.730108 6.767167 16 17 18 19 20 16 O 0.000000 17 O 2.697032 0.000000 18 O 9.394529 10.130006 0.000000 19 O 8.805130 8.905475 2.503305 0.000000 20 O 7.074622 7.884805 4.579352 4.126435 0.000000 21 O 9.294304 9.924174 2.597529 2.658693 2.831065 22 O 6.663959 6.649308 4.549163 2.833014 2.655176 23 O 3.026479 3.604349 7.915016 6.938776 4.626486 24 O 4.796516 5.772338 5.115525 4.596088 2.450104 25 O 7.050355 7.831106 2.563572 2.548360 2.563810 26 P 8.637281 9.198580 1.591818 1.600664 3.239928 27 P 6.270109 6.856973 4.089727 3.248535 1.586032 28 H 6.801035 4.186195 12.460657 10.554593 10.091542 29 H 5.443055 5.194070 8.254974 6.813048 4.336403 30 H 3.953382 4.929498 5.492315 5.076334 4.388000 31 H 4.238314 4.317733 5.899432 4.711984 4.067354 32 H 2.555127 4.426592 7.341199 7.003524 4.702105 33 H 2.085886 2.878873 7.946687 7.279949 6.486444 34 H 3.317851 2.076322 8.232856 6.857240 6.212415 35 H 2.824144 2.616765 9.913767 8.783081 6.619913 36 H 9.589329 7.494524 12.546941 10.274889 9.777815 37 H 9.048064 7.335112 11.377849 9.179884 8.322615 38 H 0.969680 3.615601 9.234560 8.907075 7.117778 39 H 3.605541 0.986574 10.531652 9.102859 8.167064 40 H 9.382369 9.992869 0.972119 2.492114 5.215916 41 H 8.220786 8.153110 3.340848 0.989618 3.770206 42 H 8.007375 8.777501 4.075409 3.784238 0.989002 21 22 23 24 25 21 O 0.000000 22 O 3.566464 0.000000 23 O 7.113391 4.327135 0.000000 24 O 4.517881 2.627821 2.877523 0.000000 25 O 2.556411 2.553870 5.363615 2.563101 0.000000 26 P 1.481907 3.113889 6.771153 4.075011 1.646344 27 P 3.110123 1.488647 4.058442 1.584299 1.659411 28 H 11.879701 8.320850 6.468321 8.617264 10.336516 29 H 6.770595 3.993346 2.514879 3.884000 5.842984 30 H 5.799790 3.671826 3.383574 2.067041 3.322378 31 H 5.660398 2.590839 2.668557 2.085949 3.579272 32 H 7.003840 4.917934 2.051427 2.547773 4.914147 33 H 8.222108 5.527533 3.314316 4.057121 5.809059 34 H 8.007922 4.655157 2.770980 4.199584 5.986733 35 H 9.125887 6.118750 2.069692 4.931980 7.384104 36 H 11.254393 8.140243 7.783885 9.369175 10.651275 37 H 9.860455 6.939931 6.818249 8.198626 9.453540 38 H 9.273274 6.941235 3.531475 4.825321 6.975027 39 H 10.187924 6.776752 3.959792 6.226008 8.239131 40 H 3.407784 4.741289 8.098297 5.396956 2.924636 41 H 2.972449 1.985437 6.205554 4.118696 2.591590 42 H 1.980905 2.997791 5.595143 3.284834 2.589410 26 27 28 29 30 26 P 0.000000 27 P 2.765004 0.000000 28 H 11.297217 9.140813 0.000000 29 H 6.807329 4.203056 6.440312 0.000000 30 H 4.873491 3.121138 8.227837 5.139877 0.000000 31 H 4.882331 2.705958 6.906252 3.794345 1.789722 32 H 6.524438 4.123599 8.062664 4.352624 2.524910 33 H 7.315056 5.310483 6.762435 5.568842 2.518835 34 H 7.244559 5.025293 4.769218 4.112185 3.466042 35 H 8.768811 6.073382 5.233304 3.385542 5.036456 36 H 11.115060 9.254485 4.487011 6.196708 9.845135 37 H 9.876741 7.983403 5.267944 4.867899 8.979801 38 H 8.602414 6.364380 7.755675 6.027072 3.895832 39 H 9.510764 7.161503 3.214961 5.081092 5.561786 40 H 2.162734 4.462704 12.287318 8.562834 5.431204 41 H 2.133822 2.763223 9.643068 5.938008 4.699833 42 H 2.748507 2.127975 10.858762 5.164859 5.072475 31 32 33 34 35 31 H 0.000000 32 H 3.059462 0.000000 33 H 2.954819 2.781184 0.000000 34 H 2.411699 3.758346 2.413544 0.000000 35 H 4.284520 3.502941 3.890738 3.045334 0.000000 36 H 8.103899 9.778384 9.428904 7.037125 7.219740 37 H 7.225146 8.828266 8.913729 6.587868 6.579404 38 H 4.567839 2.440184 2.316985 4.055459 3.653503 39 H 4.666939 5.128589 3.732635 2.303441 2.782723 40 H 5.869272 7.517676 7.777091 8.095533 10.029881 41 H 4.028882 6.504048 6.760097 6.088179 7.983535 42 H 4.800420 5.622616 7.304848 7.027249 7.586212 36 37 38 39 40 36 H 0.000000 37 H 1.744804 0.000000 38 H 10.498183 9.892911 0.000000 39 H 6.607921 6.578088 4.549505 0.000000 40 H 12.561890 11.500895 9.235726 10.396379 0.000000 41 H 9.302512 8.205277 8.411931 8.288409 3.363488 42 H 10.310142 8.825893 8.024171 9.041781 4.815920 41 42 41 H 0.000000 42 H 3.600490 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.339153 -0.798040 -1.330774 2 6 0 1.991769 -0.942065 1.464174 3 6 0 -1.021724 1.736949 -0.246813 4 6 0 3.605971 -1.835670 0.415462 5 6 0 4.602952 -2.647872 -0.164870 6 6 0 3.596393 -0.495834 0.018567 7 6 0 0.077409 2.504545 0.477206 8 6 0 1.063246 3.226294 -0.465848 9 6 0 2.121167 2.136587 -0.690413 10 6 0 2.179313 1.496595 0.719228 11 7 0 4.733826 -3.957774 0.142806 12 7 0 5.464934 -2.098476 -1.043949 13 7 0 4.443855 0.077420 -0.855942 14 7 0 2.592471 -2.098764 1.316663 15 7 0 2.541156 0.075340 0.698312 16 8 0 1.692483 4.314008 0.184955 17 8 0 3.322907 2.645259 -1.168181 18 8 0 -6.379528 -0.264742 -1.276161 19 8 0 -4.408259 -1.738545 -1.732817 20 8 0 -3.187912 -0.474931 2.001014 21 8 0 -5.431360 -1.631573 0.718809 22 8 0 -2.037282 -1.188556 -0.283006 23 8 0 0.877613 1.608076 1.268233 24 8 0 -1.928096 1.220914 0.760055 25 8 0 -4.099153 0.318237 -0.260323 26 15 0 -5.128919 -0.932641 -0.552440 27 15 0 -2.710882 -0.136589 0.526747 28 1 0 6.056620 -0.401338 -2.045271 29 1 0 1.138570 -0.751542 2.098128 30 1 0 -1.593453 2.403406 -0.901988 31 1 0 -0.614820 0.906684 -0.829835 32 1 0 -0.394439 3.214299 1.166825 33 1 0 0.596832 3.538144 -1.411447 34 1 0 1.685845 1.384599 -1.372817 35 1 0 2.900674 2.038658 1.342042 36 1 0 5.391638 -4.514974 -0.381223 37 1 0 4.029027 -4.411756 0.703663 38 1 0 1.030320 5.008169 0.326233 39 1 0 3.932834 1.872858 -1.236854 40 1 0 -6.225854 -0.105466 -2.222750 41 1 0 -3.457750 -1.870456 -1.490998 42 1 0 -4.017918 -1.011174 1.960288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2635301 0.0826525 0.0694753 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3079.8612948666 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95887438 A.U. after 10 cycles Convg = 0.7119D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001836857 RMS 0.000187585 Step number 39 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.06D+00 RLast= 8.40D-02 DXMaxT set to 6.04D-01 Eigenvalues --- 0.00250 0.00283 0.00331 0.00512 0.00552 Eigenvalues --- 0.00919 0.01375 0.01495 0.01877 0.02067 Eigenvalues --- 0.02110 0.02196 0.02233 0.02342 0.02377 Eigenvalues --- 0.02696 0.02801 0.02897 0.03054 0.03272 Eigenvalues --- 0.03564 0.04052 0.04234 0.04568 0.05151 Eigenvalues --- 0.05262 0.05378 0.05424 0.05547 0.05620 Eigenvalues --- 0.05684 0.05979 0.06157 0.06507 0.06815 Eigenvalues --- 0.07390 0.07677 0.09068 0.09895 0.10692 Eigenvalues --- 0.11650 0.13668 0.13808 0.13967 0.14417 Eigenvalues --- 0.14845 0.15342 0.15879 0.15973 0.15999 Eigenvalues --- 0.16000 0.16008 0.16073 0.16169 0.16406 Eigenvalues --- 0.17059 0.17185 0.17454 0.18791 0.19070 Eigenvalues --- 0.20208 0.20829 0.22030 0.22407 0.23221 Eigenvalues --- 0.23578 0.24007 0.24410 0.24503 0.24992 Eigenvalues --- 0.25019 0.25476 0.25880 0.26154 0.27285 Eigenvalues --- 0.27949 0.28354 0.31329 0.33986 0.34043 Eigenvalues --- 0.34195 0.34235 0.34320 0.34431 0.37411 Eigenvalues --- 0.38855 0.39299 0.39825 0.41308 0.42746 Eigenvalues --- 0.43235 0.44069 0.44687 0.46061 0.48211 Eigenvalues --- 0.50026 0.50812 0.51105 0.51173 0.51926 Eigenvalues --- 0.52896 0.53722 0.54732 0.55536 0.57035 Eigenvalues --- 0.61139 0.61215 0.62440 0.65164 0.70192 Eigenvalues --- 0.76747 0.77293 0.79392 0.87360 0.92658 Eigenvalues --- 0.98929 0.99501 0.99918 1.00060 1.02411 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.43824 -1.25445 -0.66788 0.01267 0.06787 DIIS coeff's: 0.38894 0.08959 0.06063 -0.13344 -0.01467 DIIS coeff's: -0.06442 -0.01555 0.07785 -0.02914 0.04227 DIIS coeff's: -0.10974 0.04741 0.06383 Cosine: 0.613 > 0.500 Length: 2.125 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03041351 RMS(Int)= 0.00049528 Iteration 2 RMS(Cart)= 0.00069168 RMS(Int)= 0.00001570 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52773 -0.00001 -0.00023 0.00009 -0.00013 2.52760 R2 2.53072 -0.00003 -0.00007 0.00002 -0.00005 2.53067 R3 2.05506 0.00006 0.00004 0.00007 0.00011 2.05517 R4 2.47875 -0.00004 0.00001 -0.00019 -0.00017 2.47858 R5 2.62086 0.00011 0.00020 0.00014 0.00034 2.62120 R6 2.04068 0.00005 0.00009 0.00007 0.00016 2.04084 R7 2.87928 -0.00009 -0.00071 -0.00005 -0.00077 2.87851 R8 2.73951 -0.00006 -0.00010 0.00021 0.00011 2.73961 R9 2.07034 0.00001 -0.00006 0.00013 0.00007 2.07041 R10 2.06562 0.00001 0.00004 -0.00020 -0.00017 2.06545 R11 2.66607 -0.00001 -0.00005 0.00003 -0.00001 2.66606 R12 2.64074 -0.00008 -0.00009 0.00006 -0.00003 2.64071 R13 2.61067 0.00012 -0.00015 0.00022 0.00007 2.61074 R14 2.55472 -0.00001 -0.00019 0.00009 -0.00010 2.55462 R15 2.54772 0.00004 0.00008 0.00000 0.00008 2.54780 R16 2.54348 0.00002 -0.00016 0.00016 0.00001 2.54348 R17 2.60605 0.00008 0.00003 0.00023 0.00026 2.60631 R18 2.91664 0.00007 -0.00029 0.00072 0.00043 2.91707 R19 2.71865 -0.00016 0.00024 -0.00004 0.00020 2.71885 R20 2.07179 0.00002 0.00017 -0.00005 0.00012 2.07191 R21 2.90126 0.00017 -0.00021 0.00026 0.00006 2.90132 R22 2.67422 0.00001 0.00074 -0.00019 0.00055 2.67477 R23 2.07780 0.00002 0.00011 -0.00013 -0.00002 2.07778 R24 2.92759 0.00015 -0.00080 0.00019 -0.00061 2.92698 R25 2.62610 0.00031 -0.00038 0.00027 -0.00011 2.62599 R26 2.08784 -0.00005 0.00044 -0.00035 0.00009 2.08793 R27 2.77174 -0.00006 -0.00028 -0.00031 -0.00059 2.77115 R28 2.67799 -0.00010 0.00053 0.00005 0.00058 2.67857 R29 2.07189 0.00009 0.00029 -0.00004 0.00026 2.07215 R30 1.90646 0.00003 0.00010 -0.00001 0.00008 1.90655 R31 1.90610 0.00004 0.00006 0.00000 0.00007 1.90616 R32 1.83243 0.00001 0.00016 -0.00022 -0.00006 1.83237 R33 1.86436 0.00019 0.00137 -0.00080 0.00057 1.86493 R34 3.00810 -0.00014 0.00164 0.00021 0.00184 3.00994 R35 1.83704 0.00021 0.00012 0.00012 0.00023 1.83727 R36 3.02482 -0.00018 0.00067 -0.00057 0.00010 3.02492 R37 1.87011 0.00007 0.00203 -0.00024 0.00178 1.87189 R38 2.99717 0.00028 0.00097 0.00056 0.00153 2.99870 R39 1.86894 0.00028 -0.00362 0.00066 -0.00296 1.86598 R40 2.80040 -0.00012 -0.00184 -0.00009 -0.00193 2.79847 R41 2.81313 0.00027 0.00093 0.00008 0.00101 2.81415 R42 2.99389 -0.00000 -0.00100 0.00006 -0.00094 2.99295 R43 3.11114 0.00081 0.00274 0.00118 0.00391 3.11505 R44 3.13583 -0.00184 -0.01002 -0.00173 -0.01175 3.12408 A1 2.24258 -0.00006 -0.00014 0.00001 -0.00013 2.24245 A2 2.01916 0.00004 0.00030 -0.00011 0.00020 2.01936 A3 2.02144 0.00002 -0.00016 0.00009 -0.00006 2.02138 A4 1.98601 -0.00002 0.00018 -0.00014 0.00006 1.98608 A5 2.19374 0.00002 0.00017 0.00002 0.00019 2.19393 A6 2.10334 -0.00000 -0.00036 0.00008 -0.00027 2.10307 A7 1.87582 0.00020 0.00024 0.00073 0.00097 1.87679 A8 1.93282 -0.00008 -0.00019 -0.00038 -0.00057 1.93224 A9 1.94720 -0.00002 0.00117 -0.00064 0.00054 1.94773 A10 1.88138 -0.00010 -0.00019 -0.00044 -0.00063 1.88075 A11 1.91008 -0.00001 -0.00049 0.00061 0.00012 1.91021 A12 1.91489 0.00001 -0.00059 0.00016 -0.00043 1.91446 A13 2.02638 -0.00002 0.00003 0.00012 0.00015 2.02652 A14 2.31464 0.00004 -0.00006 -0.00011 -0.00018 2.31446 A15 1.94211 -0.00002 0.00006 -0.00001 0.00005 1.94216 A16 2.13247 -0.00003 0.00002 -0.00007 -0.00005 2.13242 A17 2.07765 0.00001 0.00010 -0.00006 0.00004 2.07769 A18 2.07299 0.00002 -0.00011 0.00010 -0.00001 2.07298 A19 2.20010 0.00000 -0.00025 -0.00012 -0.00037 2.19973 A20 1.83626 0.00004 0.00016 -0.00017 0.00001 1.83628 A21 2.24675 -0.00004 0.00008 0.00027 0.00035 2.24710 A22 1.98888 0.00008 0.00043 -0.00020 0.00024 1.98913 A23 1.92687 -0.00001 -0.00103 -0.00023 -0.00126 1.92561 A24 1.89081 -0.00001 0.00033 0.00020 0.00052 1.89132 A25 1.84635 -0.00002 -0.00008 0.00096 0.00086 1.84721 A26 1.93532 -0.00007 -0.00063 -0.00070 -0.00133 1.93399 A27 1.87228 0.00002 0.00098 -0.00001 0.00098 1.87326 A28 1.76970 0.00000 0.00022 0.00063 0.00083 1.77053 A29 1.94169 -0.00001 -0.00053 0.00035 -0.00016 1.94153 A30 1.96835 -0.00000 0.00007 0.00019 0.00026 1.96860 A31 1.88223 0.00005 0.00114 -0.00089 0.00025 1.88249 A32 1.94746 -0.00003 -0.00039 -0.00036 -0.00073 1.94673 A33 1.94564 -0.00002 -0.00041 0.00006 -0.00036 1.94528 A34 1.75787 -0.00011 -0.00119 0.00041 -0.00082 1.75705 A35 1.96749 0.00003 -0.00049 0.00002 -0.00045 1.96704 A36 1.87752 0.00000 -0.00116 0.00060 -0.00057 1.87695 A37 2.01704 0.00007 0.00146 0.00003 0.00151 2.01855 A38 1.87090 0.00007 -0.00007 -0.00040 -0.00046 1.87044 A39 1.95791 -0.00006 0.00107 -0.00054 0.00054 1.95845 A40 1.97859 0.00016 0.00186 -0.00021 0.00166 1.98025 A41 1.86036 0.00000 -0.00162 0.00020 -0.00145 1.85890 A42 1.91487 -0.00001 0.00044 -0.00009 0.00036 1.91523 A43 1.88426 -0.00009 -0.00190 0.00014 -0.00176 1.88250 A44 1.90166 -0.00005 0.00052 0.00013 0.00065 1.90231 A45 1.92344 -0.00001 0.00062 -0.00017 0.00046 1.92390 A46 2.07151 -0.00001 -0.00018 0.00001 -0.00013 2.07139 A47 2.08864 -0.00002 -0.00001 -0.00000 0.00002 2.08866 A48 2.08960 0.00001 0.00021 -0.00010 0.00015 2.08975 A49 2.06675 0.00002 -0.00007 0.00003 -0.00005 2.06670 A50 1.95291 0.00005 0.00035 0.00002 0.00037 1.95328 A51 1.81459 0.00003 -0.00014 0.00015 0.00003 1.81462 A52 1.84571 -0.00003 -0.00031 0.00014 -0.00018 1.84553 A53 2.22086 -0.00002 -0.00145 -0.00076 -0.00223 2.21863 A54 2.21071 0.00004 0.00128 0.00042 0.00166 2.21238 A55 1.88978 -0.00005 -0.00049 0.00012 -0.00036 1.88942 A56 1.84624 0.00014 0.00111 -0.00050 0.00060 1.84684 A57 1.96845 -0.00011 -0.00216 0.00011 -0.00204 1.96641 A58 1.89584 0.00078 0.00359 -0.00008 0.00352 1.89936 A59 1.90689 -0.00027 0.00420 -0.00088 0.00332 1.91021 A60 1.92508 0.00010 0.00008 0.00002 0.00002 1.92510 A61 2.10789 0.00004 0.00110 0.00069 0.00179 2.10968 A62 1.98143 -0.00080 0.00541 -0.00009 0.00531 1.98674 A63 1.80256 -0.00006 0.00058 -0.00072 -0.00013 1.80244 A64 2.01260 0.00008 -0.00056 0.00170 0.00114 2.01374 A65 1.82687 0.00003 -0.00491 0.00013 -0.00477 1.82210 A66 2.07948 0.00006 0.00165 -0.00068 0.00098 2.08046 A67 1.80470 -0.00000 -0.00303 0.00148 -0.00155 1.80315 A68 1.91112 -0.00011 0.00492 -0.00177 0.00316 1.91428 A69 2.08400 -0.00007 -0.00295 -0.00037 -0.00330 2.08070 A70 1.76655 0.00050 0.00054 0.00069 0.00128 1.76784 A71 1.82113 -0.00016 0.00031 0.00035 0.00068 1.82181 A72 2.05108 0.00008 0.00071 -0.00114 -0.00043 2.05065 A73 1.89046 -0.00016 0.00193 0.00102 0.00295 1.89340 A74 1.82178 -0.00023 -0.00055 -0.00048 -0.00099 1.82078 D1 -0.00246 -0.00002 -0.00022 -0.00039 -0.00062 -0.00308 D2 -3.14081 0.00001 0.00020 -0.00040 -0.00020 -3.14101 D3 0.00247 0.00001 -0.00062 0.00097 0.00035 0.00282 D4 3.14083 -0.00002 -0.00105 0.00098 -0.00008 3.14075 D5 0.01173 -0.00005 -0.00193 0.00169 -0.00024 0.01149 D6 3.13870 -0.00005 -0.00009 -0.00140 -0.00152 3.13718 D7 -0.01326 -0.00002 0.00164 -0.00340 -0.00176 -0.01502 D8 -3.04373 0.00006 0.00644 -0.00156 0.00481 -3.03892 D9 -3.14106 -0.00002 -0.00009 -0.00048 -0.00055 3.14157 D10 0.11165 0.00005 0.00471 0.00136 0.00602 0.11767 D11 -3.05286 0.00005 -0.00831 0.00291 -0.00541 -3.05827 D12 1.15558 0.00003 -0.00778 0.00198 -0.00579 1.14980 D13 -0.88984 0.00002 -0.00857 0.00201 -0.00657 -0.89641 D14 -1.00198 0.00001 -0.00851 0.00260 -0.00591 -1.00790 D15 -3.07673 -0.00001 -0.00798 0.00167 -0.00629 -3.08302 D16 1.16103 -0.00003 -0.00878 0.00170 -0.00707 1.15396 D17 1.13636 -0.00005 -0.00857 0.00208 -0.00650 1.12986 D18 -0.93839 -0.00007 -0.00804 0.00115 -0.00688 -0.94526 D19 -2.98381 -0.00009 -0.00884 0.00118 -0.00766 -2.99147 D20 -2.60516 0.00014 0.01034 0.01221 0.02255 -2.58260 D21 1.59398 0.00018 0.01054 0.01250 0.02304 1.61702 D22 -0.48776 0.00023 0.01164 0.01223 0.02386 -0.46390 D23 3.12829 -0.00005 -0.00056 -0.00084 -0.00140 3.12689 D24 0.00054 0.00001 -0.00135 0.00160 0.00025 0.00079 D25 -0.02637 0.00001 0.00078 -0.00043 0.00036 -0.02601 D26 3.12906 0.00008 -0.00001 0.00201 0.00201 3.13107 D27 -0.00041 -0.00003 0.00049 -0.00103 -0.00055 -0.00097 D28 3.12938 -0.00006 0.00050 -0.00237 -0.00187 3.12751 D29 -3.13169 -0.00008 -0.00057 -0.00135 -0.00194 -3.13363 D30 -0.00189 -0.00012 -0.00057 -0.00269 -0.00326 -0.00515 D31 -3.13483 0.00004 0.00021 0.00028 0.00049 -3.13434 D32 -0.00583 0.00010 0.00150 0.00068 0.00219 -0.00364 D33 3.01706 0.00001 -0.00017 0.00091 0.00073 3.01779 D34 0.15099 0.00004 -0.00073 0.00127 0.00054 0.15153 D35 -0.13834 -0.00006 0.00062 -0.00153 -0.00091 -0.13925 D36 -3.00441 -0.00003 0.00006 -0.00117 -0.00111 -3.00551 D37 0.00071 0.00001 0.00125 -0.00099 0.00027 0.00098 D38 -3.12752 0.00007 0.00048 0.00137 0.00186 -3.12566 D39 -0.00093 0.00002 0.00045 -0.00019 0.00027 -0.00066 D40 -3.12793 0.00006 0.00043 0.00147 0.00191 -3.12602 D41 0.00846 0.00008 -0.00057 0.00348 0.00291 0.01136 D42 3.03978 -0.00000 -0.00543 0.00155 -0.00396 3.03582 D43 3.13782 0.00004 -0.00056 0.00208 0.00153 3.13936 D44 -0.11404 -0.00003 -0.00542 0.00016 -0.00533 -0.11937 D45 -1.55938 0.00000 -0.00243 -0.00499 -0.00743 -1.56681 D46 2.72640 -0.00006 -0.00365 -0.00444 -0.00809 2.71831 D47 0.52533 -0.00003 -0.00273 -0.00495 -0.00768 0.51765 D48 0.56064 0.00003 -0.00350 -0.00474 -0.00825 0.55238 D49 -1.43677 -0.00003 -0.00472 -0.00419 -0.00891 -1.44568 D50 2.64535 -0.00000 -0.00380 -0.00470 -0.00850 2.63685 D51 2.58499 0.00001 -0.00269 -0.00457 -0.00727 2.57772 D52 0.58759 -0.00005 -0.00391 -0.00402 -0.00793 0.57966 D53 -1.61348 -0.00003 -0.00299 -0.00453 -0.00752 -1.62100 D54 1.94090 0.00008 0.00948 0.00544 0.01491 1.95581 D55 -0.21866 0.00000 0.00960 0.00520 0.01481 -0.20385 D56 -2.28544 0.00008 0.00988 0.00554 0.01542 -2.27002 D57 -0.65827 -0.00001 -0.00331 0.00272 -0.00059 -0.65886 D58 -2.81805 -0.00004 -0.00406 0.00241 -0.00165 -2.81970 D59 1.29752 0.00002 -0.00427 0.00265 -0.00162 1.29589 D60 1.38300 0.00001 -0.00335 0.00306 -0.00029 1.38272 D61 -0.77678 -0.00002 -0.00410 0.00275 -0.00135 -0.77813 D62 -2.94440 0.00004 -0.00431 0.00299 -0.00132 -2.94572 D63 -2.75781 0.00001 -0.00334 0.00230 -0.00103 -2.75884 D64 1.36559 -0.00002 -0.00409 0.00200 -0.00209 1.36350 D65 -0.80203 0.00004 -0.00430 0.00224 -0.00206 -0.80409 D66 -1.22003 -0.00004 -0.00120 -0.00576 -0.00697 -1.22700 D67 3.13701 -0.00007 -0.00182 -0.00620 -0.00801 3.12901 D68 0.99353 -0.00006 -0.00185 -0.00519 -0.00704 0.98649 D69 2.62907 0.00000 0.00640 0.00059 0.00700 2.63607 D70 0.55853 0.00002 0.00875 0.00042 0.00916 0.56769 D71 -1.52388 0.00004 0.00871 0.00055 0.00926 -1.51462 D72 -1.52887 -0.00000 0.00575 0.00092 0.00667 -1.52220 D73 2.68378 0.00002 0.00810 0.00074 0.00883 2.69261 D74 0.60137 0.00004 0.00805 0.00087 0.00893 0.61030 D75 0.66820 0.00002 0.00821 -0.00010 0.00811 0.67632 D76 -1.40233 0.00004 0.01056 -0.00027 0.01028 -1.39206 D77 2.79844 0.00006 0.01052 -0.00014 0.01037 2.80882 D78 3.09963 0.00010 0.00244 0.00201 0.00444 3.10407 D79 1.09103 0.00018 0.00335 0.00144 0.00481 1.09584 D80 -1.06087 0.00008 0.00136 0.00241 0.00377 -1.05710 D81 -2.42413 0.00002 -0.00729 -0.00508 -0.01236 -2.43649 D82 0.85091 0.00012 -0.00144 -0.00283 -0.00427 0.84664 D83 -0.36744 0.00006 -0.00947 -0.00487 -0.01434 -0.38178 D84 2.90761 0.00015 -0.00361 -0.00262 -0.00625 2.90135 D85 1.72147 -0.00003 -0.00952 -0.00492 -0.01443 1.70703 D86 -1.28667 0.00006 -0.00367 -0.00267 -0.00635 -1.29302 D87 -0.21757 -0.00004 -0.01166 -0.00353 -0.01516 -0.23273 D88 -2.34883 -0.00018 -0.01188 -0.00346 -0.01534 -2.36416 D89 1.85926 -0.00006 -0.01174 -0.00360 -0.01534 1.84393 D90 -0.48053 -0.00001 -0.01161 0.00242 -0.00920 -0.48973 D91 -2.77907 -0.00011 -0.01393 0.00268 -0.01125 -2.79032 D92 1.40332 -0.00003 -0.01633 0.00381 -0.01251 1.39081 D93 2.73820 -0.00011 0.01997 -0.00275 0.01722 2.75542 D94 -1.28669 -0.00000 0.02103 -0.00160 0.01943 -1.26726 D95 0.83770 -0.00011 0.02606 -0.00314 0.02292 0.86062 D96 -1.34050 0.00044 0.04947 -0.00029 0.04918 -1.29132 D97 2.66109 -0.00007 0.05018 0.00091 0.05105 2.71215 D98 0.77296 0.00005 0.05037 0.00109 0.05149 0.82445 D99 2.86201 -0.00011 -0.03336 -0.01137 -0.04474 2.81727 D100 0.56012 -0.00051 -0.03050 -0.01064 -0.04112 0.51900 D101 -1.53354 -0.00018 -0.03296 -0.01090 -0.04387 -1.57742 D102 3.12289 0.00009 0.00124 0.00377 0.00502 3.12791 D103 -1.27802 0.00003 -0.00078 0.00354 0.00276 -1.27526 D104 0.95579 0.00004 0.00215 0.00264 0.00479 0.96058 D105 -1.24516 -0.00008 -0.01361 -0.00254 -0.01617 -1.26133 D106 0.99240 -0.00036 -0.01583 -0.00217 -0.01799 0.97440 D107 -3.09228 -0.00049 -0.01423 -0.00324 -0.01745 -3.10973 Item Value Threshold Converged? Maximum Force 0.001837 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.196146 0.010000 NO RMS Displacement 0.030539 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363457 0.000000 3 C 6.947595 4.406461 0.000000 4 C 2.670192 2.122241 5.907912 0.000000 5 C 2.307150 3.518725 7.156131 1.410820 0.000000 6 C 2.224951 2.205490 5.154543 1.397402 2.382961 7 C 6.473856 4.073001 1.523241 5.601178 6.894633 8 C 5.936230 4.691195 2.571676 5.736665 6.868545 9 C 4.403150 3.763343 3.204912 4.385560 5.418444 10 C 4.412744 2.555260 3.359174 3.637536 4.882392 11 N 3.538491 4.284504 8.133254 2.418535 1.351847 12 N 1.337548 4.437574 7.597413 2.378018 1.348238 13 N 1.339171 3.526533 5.757033 2.444839 2.815781 14 N 4.030609 1.311608 5.526364 1.381545 2.556975 15 N 3.565355 1.387080 4.060273 2.205960 3.523222 16 O 6.458914 5.416940 3.766057 6.443299 7.552605 17 O 3.992423 4.644134 4.537654 4.760183 5.536710 18 O 11.766987 8.847860 5.827902 10.275330 11.325532 19 O 9.822761 7.228527 5.071438 8.333035 9.230939 20 O 9.104165 5.170539 3.821227 7.048567 8.313469 21 O 10.972471 7.471535 5.653051 9.018461 10.094867 22 O 7.457844 4.427481 3.087163 5.743593 6.818569 23 O 5.695872 2.787760 2.431677 4.473474 5.832755 24 O 7.836230 4.552432 1.449740 6.348885 7.664025 25 O 9.591781 6.468089 3.410318 8.051215 9.220075 26 P 10.510199 7.407254 4.923329 8.845429 9.902387 27 P 8.282374 4.866360 2.639466 6.544230 7.765810 28 H 1.087551 5.397654 7.621343 3.757482 3.270573 29 H 5.422919 1.079968 4.071387 3.177333 4.551885 30 H 7.668872 5.472766 1.095614 6.865789 8.058470 31 H 6.235195 3.974046 1.092991 5.221958 6.383566 32 H 7.430086 4.805081 2.138866 6.488195 7.819403 33 H 6.427326 5.511445 2.685618 6.430719 7.480910 34 H 4.260261 3.690734 2.959974 4.163265 5.130753 35 H 4.606526 3.112468 4.243240 4.046043 5.211542 36 H 3.836542 5.265760 8.984264 3.316873 2.038270 37 H 4.349077 4.094448 8.043692 2.626406 2.048168 38 H 7.416885 6.137738 3.901371 7.314628 8.463780 39 H 3.018267 4.358095 5.061142 4.072421 4.693076 40 H 11.669887 9.068705 5.864912 10.367889 11.364390 41 H 8.880901 6.304855 4.531166 7.352451 8.242820 42 H 9.839350 5.942312 4.632674 7.728432 8.931226 6 7 8 9 10 6 C 0.000000 7 C 4.652147 0.000000 8 C 4.530204 1.543648 0.000000 9 C 3.101384 2.383376 1.535310 0.000000 10 C 2.544286 2.343970 2.374225 1.548890 0.000000 11 N 3.646104 7.980311 8.095139 6.686653 6.050446 12 N 2.681436 7.253005 6.935183 5.409795 5.181161 13 N 1.345952 5.173526 4.636641 3.108822 3.104606 14 N 2.294025 5.321732 5.825520 4.714644 3.666889 15 N 1.379201 3.471775 3.671409 2.521494 1.466429 16 O 5.174349 2.443246 1.415426 2.386099 2.907820 17 O 3.367597 3.642347 2.436196 1.389611 2.488729 18 O 10.087608 7.253120 8.290563 8.882720 8.973042 19 O 8.309519 6.552495 7.493408 7.666249 7.739413 20 O 7.011228 4.656482 6.134153 6.464267 5.810302 21 O 9.104731 6.906439 8.214330 8.559366 8.217232 22 O 5.689265 4.311469 5.380160 5.322856 5.090765 23 O 3.656620 1.438751 2.380144 2.378195 1.417437 24 O 5.844232 2.398430 3.805227 4.400102 4.119533 25 O 7.764727 4.784814 5.955822 6.520800 6.471802 26 P 8.763882 6.332394 7.478623 7.888724 7.807038 27 P 6.333891 3.835521 5.147415 5.469289 5.147819 28 H 3.212862 7.112828 6.370657 4.875090 5.128801 29 H 3.229815 3.798121 4.738221 4.136295 2.832837 30 H 6.037858 2.168171 2.817327 3.740080 4.212902 31 H 4.547088 2.177268 2.883528 3.009705 3.262302 32 H 5.568919 1.096405 2.188035 3.305963 3.122234 33 H 5.229393 2.215133 1.099514 2.192176 3.347399 34 H 3.026382 2.694887 2.144873 1.104885 2.151778 35 H 2.946754 2.983144 2.832312 2.179091 1.096535 36 H 4.420035 8.854081 8.874525 7.422471 6.904642 37 H 3.998881 7.978110 8.282613 6.966128 6.190637 38 H 6.081321 2.686288 1.950260 3.235844 3.717475 39 H 2.701131 4.268664 3.265440 1.911151 2.657725 40 H 10.117985 7.335323 8.222257 8.803887 9.056409 41 H 7.365704 5.960624 6.889821 6.918200 6.934381 42 H 7.793179 5.586995 7.038275 7.353835 6.741133 11 12 13 14 15 11 N 0.000000 12 N 2.323752 0.000000 13 N 4.166727 2.410741 0.000000 14 N 3.068819 3.718053 3.589328 0.000000 15 N 4.624125 4.038826 2.457152 2.261036 0.000000 16 O 8.811800 7.539608 5.156948 6.572654 4.352098 17 O 6.877726 5.205660 2.817659 5.404779 3.269766 18 O 11.830700 12.024794 10.867486 9.538265 9.158012 19 O 9.642771 9.935854 9.094114 7.687183 7.597765 20 O 8.791506 9.256853 8.113098 5.984432 5.844947 21 O 10.411367 11.020269 10.125648 8.034310 8.134463 22 O 7.357283 7.602843 6.622049 5.019276 4.855365 23 O 6.861576 6.333304 4.423991 4.082228 2.331195 24 O 8.480903 8.315634 6.679860 5.658936 4.625106 25 O 9.848584 9.924039 8.591323 7.306364 6.727340 26 P 10.354562 10.682633 9.640725 8.040279 7.840671 27 P 8.383390 8.551591 7.282711 5.717712 5.253434 28 H 4.380230 2.057540 2.060256 5.117195 4.485121 29 H 5.198791 5.514235 4.510106 2.130711 2.147270 30 H 9.067073 8.399286 6.487383 6.568638 5.026579 31 H 7.334583 6.813865 5.145346 4.935348 3.631034 32 H 8.879090 8.213405 6.109760 6.100783 4.323251 33 H 8.710109 7.460683 5.203933 6.582248 4.499533 34 H 6.345626 5.157055 3.098197 4.504546 2.599006 35 H 6.384581 5.427041 3.335152 4.144253 2.097506 36 H 1.008902 2.506711 4.712868 4.068779 5.510199 37 H 1.008699 3.235394 4.770231 2.790677 4.727279 38 H 9.703744 8.487911 6.111852 7.346939 5.174555 39 H 6.043903 4.259514 1.903701 4.908358 2.985742 40 H 11.913557 11.973359 10.798292 9.745391 9.263474 41 H 8.657083 8.964261 8.175778 6.720792 6.694563 42 H 9.307998 9.915172 8.909111 6.632400 6.690313 16 17 18 19 20 16 O 0.000000 17 O 2.697556 0.000000 18 O 9.419072 10.165697 0.000000 19 O 8.800937 8.908482 2.503986 0.000000 20 O 7.056450 7.847937 4.587563 4.141416 0.000000 21 O 9.313734 9.926249 2.598452 2.658637 2.860260 22 O 6.649418 6.630822 4.544491 2.829490 2.653779 23 O 3.032927 3.605879 7.906407 6.925872 4.576805 24 O 4.797024 5.774518 5.105873 4.586444 2.451635 25 O 7.071889 7.859995 2.561264 2.548482 2.560143 26 P 8.653902 9.215316 1.592793 1.600718 3.253788 27 P 6.265923 6.849204 4.085350 3.248123 1.586842 28 H 6.800174 4.184896 12.499626 10.572003 10.036351 29 H 5.442360 5.193992 8.259346 6.841858 4.279844 30 H 3.950027 4.937601 5.528207 5.079064 4.402780 31 H 4.236724 4.322799 5.916188 4.707304 4.052290 32 H 2.551692 4.424411 7.350893 6.999959 4.697360 33 H 2.085884 2.876948 7.991276 7.277771 6.479536 34 H 3.318163 2.076675 8.268442 6.860958 6.175852 35 H 2.816764 2.621012 9.915361 8.781489 6.565251 36 H 9.588293 7.494461 12.585378 10.326080 9.718844 37 H 9.046978 7.335195 11.409531 9.236205 8.264255 38 H 0.969647 3.613980 9.259803 8.901472 7.114554 39 H 3.607507 0.986876 10.565551 9.107757 8.123609 40 H 9.392249 10.026047 0.972243 2.493449 5.216148 41 H 8.221358 8.155087 3.346802 0.990562 3.785955 42 H 8.000411 8.738791 4.115780 3.806690 0.987434 21 22 23 24 25 21 O 0.000000 22 O 3.562225 0.000000 23 O 7.098690 4.312124 0.000000 24 O 4.533646 2.627504 2.873580 0.000000 25 O 2.560174 2.551813 5.356562 2.556751 0.000000 26 P 1.480886 3.109325 6.759991 4.074789 1.648415 27 P 3.120793 1.489182 4.038865 1.583802 1.653193 28 H 11.857813 8.311574 6.468041 8.623934 10.365453 29 H 6.752108 4.030410 2.512676 3.906913 5.849497 30 H 5.841197 3.664901 3.382539 2.066651 3.363704 31 H 5.667648 2.574703 2.670179 2.086020 3.600737 32 H 7.029758 4.914034 2.052284 2.551912 4.925752 33 H 8.250991 5.505386 3.313564 4.058293 5.848476 34 H 8.007174 4.633160 2.763961 4.201057 6.017254 35 H 9.110500 6.111507 2.070386 4.928836 7.384918 36 H 11.220863 8.166949 7.781371 9.388982 10.680496 37 H 9.827019 6.978660 6.815290 8.221727 9.478933 38 H 9.304592 6.929148 3.542475 4.828387 6.998428 39 H 10.181749 6.759746 3.962429 6.229747 8.266362 40 H 3.408887 4.732683 8.083351 5.371090 2.914311 41 H 2.968197 1.987656 6.200301 4.121754 2.604001 42 H 2.024850 2.978449 5.541012 3.295818 2.611124 26 27 28 29 30 26 P 0.000000 27 P 2.766324 0.000000 28 H 11.309970 9.133070 0.000000 29 H 6.810571 4.209765 6.440655 0.000000 30 H 4.906523 3.132150 8.245100 5.166882 0.000000 31 H 4.892786 2.702254 6.922614 3.834427 1.789406 32 H 6.537569 4.124955 8.061434 4.356704 2.521829 33 H 7.344073 5.310312 6.761017 5.577586 2.521937 34 H 7.260796 5.016640 4.771355 4.120056 3.480194 35 H 8.764426 6.057942 5.244149 3.376055 5.035745 36 H 11.131420 9.260588 4.487115 6.196618 9.879913 37 H 9.891895 7.993461 5.268157 4.867622 9.016936 38 H 8.623220 6.365479 7.753604 6.032066 3.887979 39 H 9.524354 7.152793 3.212821 5.082115 5.572407 40 H 2.162363 4.449121 12.339415 8.574391 5.446003 41 H 2.137007 2.772202 9.654664 5.976335 4.709072 42 H 2.782719 2.129893 10.780725 5.078471 5.109387 31 32 33 34 35 31 H 0.000000 32 H 3.060082 0.000000 33 H 2.946071 2.783444 0.000000 34 H 2.418027 3.757526 2.413044 0.000000 35 H 4.294079 3.488760 3.885551 3.046414 0.000000 36 H 8.142188 9.781459 9.437461 7.048054 7.221538 37 H 7.268504 8.832321 8.924243 6.600151 6.577671 38 H 4.563700 2.442633 2.314246 4.054915 3.648337 39 H 4.675487 5.127991 3.730466 2.303084 2.794040 40 H 5.877183 7.508666 7.806937 8.130588 10.029341 41 H 4.029066 6.509867 6.758258 6.089770 7.988435 42 H 4.787470 5.632313 7.313601 6.987812 7.522422 36 37 38 39 40 36 H 0.000000 37 H 1.744948 0.000000 38 H 10.499456 9.895367 0.000000 39 H 6.606930 6.577587 4.549738 0.000000 40 H 12.626330 11.557738 9.240583 10.431785 0.000000 41 H 9.348861 8.260346 8.412454 8.291357 3.370749 42 H 10.206515 8.719183 8.038011 8.990077 4.849018 41 42 41 H 0.000000 42 H 3.609950 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.340661 -0.795115 -1.332473 2 6 0 1.993629 -0.948949 1.462785 3 6 0 -1.029998 1.758242 -0.253518 4 6 0 3.609808 -1.837764 0.413081 5 6 0 4.608619 -2.647306 -0.167808 6 6 0 3.596727 -0.497776 0.016858 7 6 0 0.075420 2.506985 0.479762 8 6 0 1.068258 3.231536 -0.454127 9 6 0 2.122953 2.139662 -0.683494 10 6 0 2.173309 1.489841 0.721589 11 7 0 4.743687 -3.956572 0.140528 12 7 0 5.469296 -2.095425 -1.046675 13 7 0 4.443114 0.077757 -0.857201 14 7 0 2.598308 -2.103537 1.315798 15 7 0 2.538604 0.069882 0.695338 16 8 0 1.699063 4.312262 0.207345 17 8 0 3.327350 2.647914 -1.154798 18 8 0 -6.413479 -0.259814 -1.207470 19 8 0 -4.432076 -1.685665 -1.765090 20 8 0 -3.131684 -0.513346 1.988040 21 8 0 -5.402594 -1.692685 0.710066 22 8 0 -2.042661 -1.156674 -0.344921 23 8 0 0.866095 1.592529 1.259896 24 8 0 -1.938027 1.231254 0.746239 25 8 0 -4.121297 0.318404 -0.221755 26 15 0 -5.138430 -0.939781 -0.537482 27 15 0 -2.707568 -0.132229 0.507180 28 1 0 6.057199 -0.396067 -2.046687 29 1 0 1.139615 -0.760929 2.096535 30 1 0 -1.599047 2.439309 -0.895937 31 1 0 -0.630230 0.935508 -0.851784 32 1 0 -0.389806 3.213561 1.177199 33 1 0 0.607253 3.552402 -1.399353 34 1 0 1.686172 1.394168 -1.372139 35 1 0 2.887442 2.030440 1.354168 36 1 0 5.403138 -4.511914 -0.383497 37 1 0 4.040560 -4.412445 0.702012 38 1 0 1.040325 5.010367 0.344931 39 1 0 3.934405 1.873629 -1.231550 40 1 0 -6.277020 -0.052499 -2.147500 41 1 0 -3.477182 -1.830004 -1.544735 42 1 0 -3.925758 -1.099685 1.961994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2638708 0.0825682 0.0693625 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3079.2478600233 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95890549 A.U. after 12 cycles Convg = 0.5134D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003171158 RMS 0.000284244 Step number 40 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.97D-01 RLast= 1.48D-01 DXMaxT set to 6.04D-01 Eigenvalues --- 0.00229 0.00278 0.00312 0.00514 0.00554 Eigenvalues --- 0.00689 0.01260 0.01376 0.01820 0.02085 Eigenvalues --- 0.02115 0.02198 0.02234 0.02342 0.02377 Eigenvalues --- 0.02685 0.02780 0.02897 0.03062 0.03241 Eigenvalues --- 0.03559 0.04075 0.04239 0.04533 0.05145 Eigenvalues --- 0.05184 0.05364 0.05422 0.05546 0.05605 Eigenvalues --- 0.05668 0.05985 0.06151 0.06506 0.07294 Eigenvalues --- 0.07376 0.07713 0.09105 0.09913 0.10696 Eigenvalues --- 0.11656 0.13657 0.13808 0.13938 0.14432 Eigenvalues --- 0.14900 0.15311 0.15865 0.15981 0.15999 Eigenvalues --- 0.16001 0.16008 0.16100 0.16273 0.16346 Eigenvalues --- 0.16815 0.17306 0.17697 0.18758 0.19074 Eigenvalues --- 0.20071 0.20503 0.21489 0.22033 0.23062 Eigenvalues --- 0.23648 0.23991 0.24489 0.24718 0.25019 Eigenvalues --- 0.25021 0.25730 0.25819 0.26238 0.26946 Eigenvalues --- 0.27960 0.28248 0.30865 0.33978 0.34044 Eigenvalues --- 0.34190 0.34234 0.34320 0.34329 0.37608 Eigenvalues --- 0.38767 0.39309 0.39813 0.41294 0.41779 Eigenvalues --- 0.43225 0.44062 0.44654 0.46820 0.48187 Eigenvalues --- 0.50005 0.50543 0.51053 0.51169 0.51925 Eigenvalues --- 0.52857 0.53688 0.54844 0.55530 0.57030 Eigenvalues --- 0.61089 0.61139 0.62434 0.65165 0.72689 Eigenvalues --- 0.76770 0.77764 0.79321 0.85029 0.92599 Eigenvalues --- 0.98842 0.99443 0.99816 1.01008 1.02419 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.50621 -0.16345 -0.70127 0.26630 0.20711 DIIS coeff's: 0.15054 -0.28096 -0.30887 0.48612 -0.05480 DIIS coeff's: -0.14947 -0.08306 -0.00367 0.15670 -0.04486 DIIS coeff's: 0.04009 -0.25475 0.23034 0.00175 Cosine: 0.046 > 0.000 Length: 1.480 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.02573127 RMS(Int)= 0.00024127 Iteration 2 RMS(Cart)= 0.00038004 RMS(Int)= 0.00003101 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52760 0.00002 -0.00004 0.00000 -0.00004 2.52756 R2 2.53067 -0.00002 -0.00014 0.00007 -0.00007 2.53059 R3 2.05517 0.00001 0.00018 -0.00007 0.00011 2.05529 R4 2.47858 -0.00004 -0.00000 -0.00012 -0.00013 2.47845 R5 2.62120 0.00005 0.00008 0.00003 0.00014 2.62134 R6 2.04084 0.00001 0.00021 -0.00013 0.00009 2.04093 R7 2.87851 -0.00002 -0.00067 0.00046 -0.00021 2.87829 R8 2.73961 -0.00022 -0.00035 0.00016 -0.00019 2.73942 R9 2.07041 -0.00001 0.00013 -0.00011 0.00002 2.07043 R10 2.06545 0.00002 -0.00010 0.00005 -0.00005 2.06541 R11 2.66606 -0.00002 0.00001 -0.00002 -0.00001 2.66606 R12 2.64071 -0.00004 -0.00006 0.00001 -0.00006 2.64065 R13 2.61074 0.00010 0.00011 0.00001 0.00009 2.61083 R14 2.55462 0.00005 -0.00014 0.00007 -0.00007 2.55455 R15 2.54780 -0.00003 -0.00001 -0.00003 -0.00004 2.54776 R16 2.54348 0.00001 0.00007 0.00006 0.00014 2.54362 R17 2.60631 0.00004 0.00021 -0.00002 0.00022 2.60653 R18 2.91707 0.00003 -0.00010 0.00023 0.00012 2.91719 R19 2.71885 -0.00014 -0.00028 -0.00006 -0.00036 2.71849 R20 2.07191 0.00001 0.00020 -0.00011 0.00009 2.07199 R21 2.90132 0.00017 -0.00010 0.00070 0.00061 2.90192 R22 2.67477 -0.00009 0.00031 -0.00033 -0.00002 2.67474 R23 2.07778 0.00001 0.00005 -0.00002 0.00003 2.07781 R24 2.92698 0.00003 -0.00031 0.00015 -0.00014 2.92683 R25 2.62599 0.00022 0.00039 0.00002 0.00042 2.62640 R26 2.08793 -0.00007 -0.00004 -0.00016 -0.00020 2.08773 R27 2.77115 -0.00004 -0.00004 -0.00003 -0.00007 2.77108 R28 2.67857 -0.00013 -0.00017 -0.00002 -0.00018 2.67838 R29 2.07215 0.00005 0.00006 0.00009 0.00014 2.07230 R30 1.90655 -0.00000 0.00009 -0.00007 0.00002 1.90657 R31 1.90616 0.00001 0.00009 -0.00006 0.00003 1.90620 R32 1.83237 0.00002 0.00006 -0.00003 0.00003 1.83240 R33 1.86493 -0.00005 0.00065 -0.00044 0.00021 1.86513 R34 3.00994 -0.00066 0.00066 -0.00011 0.00055 3.01049 R35 1.83727 0.00013 0.00041 -0.00011 0.00030 1.83757 R36 3.02492 -0.00050 0.00054 -0.00054 0.00000 3.02492 R37 1.87189 -0.00100 -0.00094 -0.00000 -0.00094 1.87095 R38 2.99870 0.00034 0.00109 0.00051 0.00160 3.00030 R39 1.86598 0.00027 -0.00195 0.00082 -0.00113 1.86485 R40 2.79847 0.00022 -0.00101 0.00004 -0.00097 2.79750 R41 2.81415 -0.00004 0.00037 -0.00018 0.00019 2.81434 R42 2.99295 0.00012 -0.00002 0.00032 0.00029 2.99324 R43 3.11505 0.00011 0.00142 0.00109 0.00252 3.11757 R44 3.12408 -0.00016 -0.00531 -0.00010 -0.00541 3.11867 A1 2.24245 -0.00001 0.00009 -0.00010 -0.00001 2.24243 A2 2.01936 -0.00000 0.00006 -0.00006 -0.00000 2.01935 A3 2.02138 0.00001 -0.00015 0.00016 0.00001 2.02139 A4 1.98608 0.00002 0.00008 0.00010 0.00021 1.98629 A5 2.19393 -0.00001 0.00010 -0.00007 0.00000 2.19394 A6 2.10307 -0.00000 -0.00016 -0.00002 -0.00021 2.10286 A7 1.87679 0.00015 0.00024 0.00098 0.00122 1.87801 A8 1.93224 -0.00003 -0.00021 -0.00044 -0.00064 1.93160 A9 1.94773 -0.00006 0.00093 -0.00055 0.00038 1.94811 A10 1.88075 -0.00009 -0.00024 -0.00094 -0.00118 1.87956 A11 1.91021 -0.00001 -0.00022 0.00068 0.00047 1.91067 A12 1.91446 0.00003 -0.00052 0.00027 -0.00026 1.91421 A13 2.02652 -0.00000 -0.00003 0.00018 0.00016 2.02668 A14 2.31446 0.00001 -0.00009 -0.00012 -0.00021 2.31424 A15 1.94216 -0.00001 0.00014 -0.00006 0.00006 1.94221 A16 2.13242 -0.00001 -0.00013 -0.00001 -0.00014 2.13228 A17 2.07769 0.00001 0.00007 0.00003 0.00010 2.07779 A18 2.07298 0.00001 0.00007 -0.00002 0.00005 2.07303 A19 2.19973 0.00001 -0.00003 -0.00033 -0.00038 2.19935 A20 1.83628 0.00002 -0.00005 0.00008 0.00005 1.83633 A21 2.24710 -0.00003 0.00010 0.00026 0.00033 2.24743 A22 1.98913 -0.00002 -0.00013 -0.00018 -0.00028 1.98885 A23 1.92561 -0.00000 0.00018 -0.00050 -0.00030 1.92531 A24 1.89132 0.00005 -0.00018 0.00085 0.00064 1.89196 A25 1.84721 0.00001 -0.00025 0.00046 0.00015 1.84736 A26 1.93399 -0.00004 0.00013 -0.00073 -0.00059 1.93341 A27 1.87326 0.00000 0.00028 0.00008 0.00039 1.87365 A28 1.77053 -0.00006 0.00013 0.00012 0.00019 1.77072 A29 1.94153 0.00000 0.00000 0.00005 0.00006 1.94159 A30 1.96860 0.00001 -0.00059 0.00021 -0.00036 1.96825 A31 1.88249 0.00006 0.00025 0.00033 0.00059 1.88308 A32 1.94673 0.00001 -0.00050 0.00017 -0.00031 1.94642 A33 1.94528 -0.00002 0.00067 -0.00077 -0.00011 1.94517 A34 1.75705 -0.00004 -0.00034 0.00014 -0.00026 1.75679 A35 1.96704 0.00004 0.00039 -0.00048 -0.00007 1.96697 A36 1.87695 0.00002 -0.00053 0.00076 0.00024 1.87719 A37 2.01855 -0.00003 -0.00054 0.00016 -0.00034 2.01821 A38 1.87044 0.00003 0.00179 -0.00137 0.00044 1.87088 A39 1.95845 -0.00002 -0.00070 0.00073 0.00003 1.95848 A40 1.98025 0.00004 0.00072 0.00007 0.00081 1.98106 A41 1.85890 -0.00001 -0.00022 0.00006 -0.00023 1.85867 A42 1.91523 -0.00002 -0.00026 -0.00011 -0.00036 1.91488 A43 1.88250 -0.00002 -0.00035 -0.00023 -0.00057 1.88194 A44 1.90231 -0.00001 -0.00007 0.00053 0.00046 1.90277 A45 1.92390 0.00002 0.00018 -0.00036 -0.00016 1.92374 A46 2.07139 0.00001 0.00032 -0.00006 0.00016 2.07155 A47 2.08866 -0.00002 0.00018 -0.00015 -0.00006 2.08859 A48 2.08975 -0.00001 0.00045 -0.00021 0.00015 2.08990 A49 2.06670 -0.00000 -0.00009 -0.00004 -0.00014 2.06657 A50 1.95328 -0.00000 -0.00000 0.00026 0.00027 1.95354 A51 1.81462 -0.00001 -0.00008 -0.00000 -0.00009 1.81453 A52 1.84553 -0.00002 -0.00004 -0.00011 -0.00022 1.84532 A53 2.21863 0.00004 -0.00067 -0.00028 -0.00114 2.21749 A54 2.21238 -0.00002 0.00112 0.00025 0.00120 2.21358 A55 1.88942 -0.00000 -0.00012 -0.00008 -0.00020 1.88921 A56 1.84684 -0.00002 -0.00046 -0.00025 -0.00071 1.84613 A57 1.96641 0.00011 -0.00117 0.00033 -0.00084 1.96557 A58 1.89936 -0.00014 0.00177 -0.00050 0.00128 1.90063 A59 1.91021 -0.00075 0.00058 -0.00174 -0.00115 1.90906 A60 1.92510 0.00009 0.00037 0.00010 0.00031 1.92541 A61 2.10968 -0.00009 -0.00017 0.00084 0.00068 2.11036 A62 1.98674 -0.00317 0.00220 0.00072 0.00292 1.98966 A63 1.80244 -0.00028 -0.00090 0.00018 -0.00067 1.80177 A64 2.01374 0.00037 -0.00010 0.00124 0.00115 2.01489 A65 1.82210 0.00069 -0.00222 0.00039 -0.00181 1.82030 A66 2.08046 0.00011 0.00133 -0.00140 -0.00008 2.08038 A67 1.80315 -0.00025 -0.00033 0.00049 0.00015 1.80330 A68 1.91428 -0.00059 0.00161 -0.00074 0.00087 1.91515 A69 2.08070 0.00026 -0.00165 0.00060 -0.00098 2.07971 A70 1.76784 -0.00011 0.00045 -0.00019 0.00032 1.76816 A71 1.82181 -0.00073 -0.00090 0.00104 0.00018 1.82199 A72 2.05065 0.00026 -0.00017 -0.00032 -0.00044 2.05022 A73 1.89340 -0.00021 0.00332 -0.00069 0.00263 1.89603 A74 1.82078 0.00047 -0.00163 -0.00037 -0.00195 1.81884 D1 -0.00308 0.00000 -0.00058 0.00043 -0.00015 -0.00323 D2 -3.14101 -0.00001 -0.00031 0.00025 -0.00007 -3.14108 D3 0.00282 -0.00001 -0.00009 -0.00029 -0.00038 0.00244 D4 3.14075 -0.00000 -0.00035 -0.00010 -0.00045 3.14029 D5 0.01149 -0.00001 -0.00040 -0.00013 -0.00052 0.01098 D6 3.13718 0.00000 -0.00020 0.00015 -0.00004 3.13713 D7 -0.01502 0.00002 0.00044 0.00020 0.00064 -0.01438 D8 -3.03892 0.00003 0.00040 0.00142 0.00187 -3.03705 D9 3.14157 0.00000 0.00027 -0.00006 0.00019 -3.14143 D10 0.11767 0.00002 0.00023 0.00116 0.00142 0.11909 D11 -3.05827 0.00003 -0.00589 0.00181 -0.00411 -3.06238 D12 1.14980 0.00003 -0.00562 0.00169 -0.00390 1.14590 D13 -0.89641 -0.00000 -0.00594 0.00137 -0.00458 -0.90098 D14 -1.00790 -0.00001 -0.00615 0.00101 -0.00517 -1.01307 D15 -3.08302 -0.00000 -0.00589 0.00090 -0.00496 -3.08798 D16 1.15396 -0.00004 -0.00621 0.00058 -0.00563 1.14832 D17 1.12986 -0.00003 -0.00633 0.00066 -0.00569 1.12417 D18 -0.94526 -0.00003 -0.00606 0.00055 -0.00548 -0.95074 D19 -2.99147 -0.00006 -0.00638 0.00023 -0.00616 -2.99762 D20 -2.58260 0.00022 0.01451 0.01220 0.02670 -2.55590 D21 1.61702 0.00022 0.01475 0.01269 0.02744 1.64446 D22 -0.46390 0.00024 0.01564 0.01253 0.02818 -0.43573 D23 3.12689 0.00000 -0.00031 0.00090 0.00058 3.12748 D24 0.00079 0.00000 -0.00039 0.00043 0.00004 0.00083 D25 -0.02601 0.00000 -0.00047 0.00098 0.00051 -0.02550 D26 3.13107 -0.00000 -0.00055 0.00051 -0.00003 3.13104 D27 -0.00097 -0.00001 -0.00033 -0.00032 -0.00065 -0.00161 D28 3.12751 0.00000 -0.00006 0.00017 0.00010 3.12762 D29 -3.13363 -0.00001 -0.00022 -0.00039 -0.00059 -3.13422 D30 -0.00515 0.00000 0.00005 0.00011 0.00017 -0.00499 D31 -3.13434 0.00001 0.00037 -0.00007 0.00028 -3.13406 D32 -0.00364 0.00001 0.00021 0.00001 0.00021 -0.00344 D33 3.01779 -0.00003 0.00075 -0.00091 -0.00015 3.01765 D34 0.15153 0.00001 -0.00193 0.00079 -0.00115 0.15038 D35 -0.13925 -0.00003 0.00082 -0.00044 0.00039 -0.13886 D36 -3.00551 0.00002 -0.00186 0.00126 -0.00061 -3.00612 D37 0.00098 0.00000 0.00079 -0.00048 0.00031 0.00129 D38 -3.12566 0.00000 0.00072 -0.00093 -0.00021 -3.12587 D39 -0.00066 0.00002 0.00055 0.00023 0.00078 0.00012 D40 -3.12602 -0.00000 0.00022 -0.00038 -0.00014 -3.12617 D41 0.01136 -0.00001 -0.00027 -0.00018 -0.00045 0.01091 D42 3.03582 -0.00002 -0.00048 -0.00144 -0.00189 3.03393 D43 3.13936 0.00001 0.00000 0.00033 0.00032 3.13968 D44 -0.11937 -0.00000 -0.00021 -0.00093 -0.00111 -0.12049 D45 -1.56681 0.00002 -0.00001 -0.00149 -0.00151 -1.56833 D46 2.71831 -0.00002 -0.00037 -0.00195 -0.00231 2.71600 D47 0.51765 -0.00000 -0.00080 -0.00112 -0.00193 0.51572 D48 0.55238 0.00001 -0.00004 -0.00190 -0.00196 0.55043 D49 -1.44568 -0.00002 -0.00040 -0.00237 -0.00275 -1.44843 D50 2.63685 -0.00001 -0.00083 -0.00154 -0.00237 2.63447 D51 2.57772 -0.00000 0.00023 -0.00191 -0.00170 2.57601 D52 0.57966 -0.00004 -0.00012 -0.00237 -0.00250 0.57715 D53 -1.62100 -0.00002 -0.00056 -0.00155 -0.00212 -1.62312 D54 1.95581 -0.00003 0.00085 0.00174 0.00259 1.95840 D55 -0.20385 -0.00001 0.00105 0.00197 0.00301 -0.20084 D56 -2.27002 0.00003 0.00088 0.00254 0.00342 -2.26660 D57 -0.65886 -0.00001 -0.00089 0.00115 0.00029 -0.65857 D58 -2.81970 0.00003 -0.00023 0.00111 0.00090 -2.81880 D59 1.29589 0.00002 0.00078 -0.00004 0.00074 1.29663 D60 1.38272 -0.00001 -0.00073 0.00140 0.00068 1.38339 D61 -0.77813 0.00003 -0.00007 0.00136 0.00129 -0.77684 D62 -2.94572 0.00002 0.00093 0.00020 0.00113 -2.94459 D63 -2.75884 0.00001 -0.00004 0.00077 0.00074 -2.75810 D64 1.36350 0.00005 0.00062 0.00073 0.00135 1.36485 D65 -0.80409 0.00004 0.00162 -0.00043 0.00119 -0.80290 D66 -1.22700 -0.00006 0.00011 -0.00432 -0.00425 -1.23125 D67 3.12901 -0.00002 -0.00019 -0.00467 -0.00482 3.12419 D68 0.98649 -0.00006 -0.00016 -0.00461 -0.00476 0.98173 D69 2.63607 0.00002 0.00123 -0.00014 0.00109 2.63715 D70 0.56769 0.00003 0.00141 0.00007 0.00147 0.56916 D71 -1.51462 0.00002 0.00146 0.00052 0.00199 -1.51264 D72 -1.52220 0.00002 0.00119 -0.00055 0.00064 -1.52155 D73 2.69261 0.00003 0.00137 -0.00034 0.00103 2.69364 D74 0.61030 0.00003 0.00142 0.00011 0.00154 0.61184 D75 0.67632 -0.00000 0.00137 -0.00059 0.00079 0.67711 D76 -1.39206 0.00001 0.00156 -0.00038 0.00117 -1.39089 D77 2.80882 0.00000 0.00161 0.00007 0.00169 2.81050 D78 3.10407 0.00002 0.00763 0.00061 0.00822 3.11229 D79 1.09584 0.00006 0.00816 0.00065 0.00884 1.10469 D80 -1.05710 0.00006 0.00671 0.00179 0.00850 -1.04860 D81 -2.43649 0.00003 -0.00356 -0.00270 -0.00624 -2.44273 D82 0.84664 0.00005 -0.00342 -0.00120 -0.00461 0.84202 D83 -0.38178 0.00003 -0.00366 -0.00274 -0.00641 -0.38819 D84 2.90135 0.00004 -0.00351 -0.00124 -0.00479 2.89656 D85 1.70703 0.00003 -0.00369 -0.00300 -0.00668 1.70036 D86 -1.29302 0.00005 -0.00354 -0.00150 -0.00505 -1.29807 D87 -0.23273 -0.00003 -0.00161 -0.00134 -0.00293 -0.23566 D88 -2.36416 -0.00006 -0.00213 -0.00133 -0.00345 -2.36761 D89 1.84393 -0.00005 -0.00195 -0.00163 -0.00357 1.84035 D90 -0.48973 0.00006 -0.00085 0.00088 0.00001 -0.48972 D91 -2.79032 -0.00012 -0.00185 0.00167 -0.00017 -2.79049 D92 1.39081 -0.00008 -0.00226 0.00160 -0.00065 1.39016 D93 2.75542 -0.00025 0.01053 -0.00203 0.00850 2.76392 D94 -1.26726 0.00008 0.01065 -0.00123 0.00941 -1.25784 D95 0.86062 -0.00082 0.01329 -0.00268 0.01062 0.87124 D96 -1.29132 -0.00002 0.02523 -0.00077 0.02441 -1.26691 D97 2.71215 -0.00046 0.02607 -0.00061 0.02545 2.73759 D98 0.82445 -0.00072 0.02776 -0.00045 0.02737 0.85182 D99 2.81727 0.00020 -0.02563 -0.00901 -0.03462 2.78264 D100 0.51900 -0.00024 -0.02386 -0.00942 -0.03326 0.48574 D101 -1.57742 -0.00048 -0.02681 -0.00806 -0.03489 -1.61231 D102 3.12791 -0.00009 -0.00018 0.00167 0.00152 3.12943 D103 -1.27526 -0.00025 -0.00185 0.00216 0.00025 -1.27500 D104 0.96058 -0.00062 0.00039 0.00035 0.00076 0.96134 D105 -1.26133 -0.00042 -0.01258 -0.00281 -0.01535 -1.27668 D106 0.97440 -0.00068 -0.01299 -0.00185 -0.01488 0.95953 D107 -3.10973 -0.00021 -0.01226 -0.00284 -0.01510 -3.12483 Item Value Threshold Converged? Maximum Force 0.003171 0.002500 NO RMS Force 0.000284 0.001667 YES Maximum Displacement 0.141075 0.010000 NO RMS Displacement 0.025703 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363553 0.000000 3 C 6.947172 4.413225 0.000000 4 C 2.670121 2.122147 5.911985 0.000000 5 C 2.307021 3.518596 7.159425 1.410817 0.000000 6 C 2.225180 2.205461 5.156130 1.397372 2.383051 7 C 6.474041 4.075153 1.523128 5.602439 6.895718 8 C 5.936895 4.692920 2.571404 5.738131 6.870095 9 C 4.403357 3.765171 3.206033 4.387064 5.419967 10 C 4.414501 2.554568 3.360218 3.637798 4.883020 11 N 3.538380 4.284092 8.137496 2.418404 1.351808 12 N 1.337527 4.437624 7.598715 2.378068 1.348217 13 N 1.339131 3.526665 5.756409 2.444644 2.815556 14 N 4.030637 1.311538 5.533229 1.381593 2.556897 15 N 3.565741 1.387154 4.063286 2.206074 3.523400 16 O 6.462459 5.417306 3.765405 6.444809 7.554715 17 O 3.994587 4.644738 4.538902 4.761632 5.538761 18 O 11.753247 8.821204 5.843306 10.247725 11.295812 19 O 9.788645 7.207551 5.068851 8.303448 9.197496 20 O 9.040996 5.103246 3.816564 6.978730 8.242330 21 O 10.909165 7.412624 5.664689 8.946202 10.014838 22 O 7.416145 4.405472 3.079042 5.711368 6.783922 23 O 5.695788 2.787005 2.431173 4.472621 5.831929 24 O 7.831897 4.554406 1.449640 6.347646 7.661772 25 O 9.581233 6.447329 3.427168 8.030841 9.198909 26 P 10.476215 7.372295 4.934003 8.804084 9.857052 27 P 8.251005 4.838705 2.640023 6.512601 7.732901 28 H 1.087610 5.397815 7.619485 3.757471 3.270528 29 H 5.423071 1.080014 4.080156 3.177302 4.551803 30 H 7.672075 5.480780 1.095624 6.872820 8.065327 31 H 6.234892 3.987760 1.092965 5.230650 6.390549 32 H 7.430236 4.805458 2.139275 6.488299 7.819526 33 H 6.426652 5.514044 2.684419 6.432461 7.482548 34 H 4.257560 3.695540 2.962207 4.165986 5.132723 35 H 4.612659 3.109754 4.242826 4.047019 5.213756 36 H 3.836634 5.265416 8.988015 3.316841 2.038338 37 H 4.348917 4.093660 8.049179 2.626089 2.048110 38 H 7.420004 6.140260 3.901093 7.317240 8.466557 39 H 3.020390 4.360897 5.061380 4.075275 4.695874 40 H 11.669186 9.053078 5.875823 10.354588 11.350956 41 H 8.841956 6.287619 4.529198 7.323128 8.208669 42 H 9.754648 5.852195 4.633026 7.631197 8.829876 6 7 8 9 10 6 C 0.000000 7 C 4.652621 0.000000 8 C 4.530833 1.543712 0.000000 9 C 3.101801 2.383855 1.535632 0.000000 10 C 2.545122 2.343988 2.374158 1.548813 0.000000 11 N 3.646071 7.981499 8.096856 6.688419 6.050647 12 N 2.681724 7.253676 6.936437 5.410837 5.182508 13 N 1.346026 5.173650 4.637014 3.108528 3.106520 14 N 2.294084 5.323878 5.827587 4.716858 3.666525 15 N 1.379317 3.472638 3.672057 2.522071 1.466392 16 O 5.176320 2.443343 1.415413 2.386866 2.908737 17 O 3.368588 3.642778 2.436590 1.389832 2.488578 18 O 10.070740 7.266987 8.318054 8.898668 8.970508 19 O 8.280855 6.547069 7.489000 7.654070 7.722077 20 O 6.947811 4.638436 6.116142 6.430098 5.762677 21 O 9.046656 6.911991 8.222117 8.545632 8.189359 22 O 5.652938 4.296953 5.360718 5.295477 5.063254 23 O 3.656082 1.438563 2.380183 2.377853 1.417340 24 O 5.841667 2.399330 3.805910 4.399787 4.118600 25 O 7.751495 4.796562 5.977409 6.532954 6.468761 26 P 8.731412 6.338862 7.491425 7.887836 7.792639 27 P 6.303667 3.829214 5.141859 5.454870 5.126393 28 H 3.213107 7.112624 6.370934 4.874751 5.130835 29 H 3.229806 3.800805 4.740044 4.138199 2.831526 30 H 6.042294 2.167615 2.818650 3.744115 4.215115 31 H 4.551245 2.177418 2.880936 3.009794 3.265600 32 H 5.568782 1.096450 2.187703 3.305791 3.121300 33 H 5.229492 2.214948 1.099529 2.192251 3.347107 34 H 3.026142 2.695940 2.145256 1.104779 2.151966 35 H 2.950042 2.981511 2.830907 2.178820 1.096612 36 H 4.420171 8.855265 8.876492 7.424470 6.905198 37 H 3.998598 7.979429 8.284492 6.968166 6.190207 38 H 6.083966 2.688219 1.950125 3.236410 3.719927 39 H 2.703836 4.269745 3.265733 1.910927 2.660925 40 H 10.112381 7.346202 8.248203 8.823361 9.058502 41 H 7.335019 5.954834 6.880927 6.901124 6.916021 42 H 7.709598 5.572931 7.024694 7.316497 6.685641 11 12 13 14 15 11 N 0.000000 12 N 2.323734 0.000000 13 N 4.166471 2.410679 0.000000 14 N 3.068438 3.718078 3.589347 0.000000 15 N 4.624100 4.039213 2.457519 2.261197 0.000000 16 O 8.813482 7.542680 5.160358 6.573387 4.353082 17 O 6.879808 5.208068 2.819225 5.406064 3.269941 18 O 11.792305 12.002043 10.858282 9.504461 9.142965 19 O 9.608538 9.900304 9.063651 7.662347 7.574827 20 O 8.717467 9.188653 8.053898 5.912520 5.785027 21 O 10.320643 10.945274 10.072320 7.960431 8.086483 22 O 7.326440 7.563432 6.581770 4.996164 4.824835 23 O 6.860364 6.332892 4.424146 4.081307 2.330606 24 O 8.479059 8.311998 6.676011 5.660257 4.624263 25 O 9.822120 9.907663 8.583714 7.281407 6.715059 26 P 10.302475 10.641158 9.612479 7.997043 7.813396 27 P 8.349989 8.518674 7.253358 5.687900 5.226098 28 H 4.380235 2.057569 2.060277 5.117282 4.485540 29 H 5.198394 5.514328 4.510306 2.130690 2.147250 30 H 9.074964 8.404408 6.489976 6.577672 5.031435 31 H 7.343481 6.816859 5.144686 4.949124 3.638077 32 H 8.879059 8.213614 6.109925 6.101187 4.323084 33 H 8.712343 7.461290 5.202818 6.585337 4.500116 34 H 6.348612 5.156780 3.094546 4.509726 2.600527 35 H 6.385654 5.431552 3.341693 4.142469 2.097864 36 H 1.008913 2.506844 4.712811 4.068440 5.510322 37 H 1.008716 3.235388 4.769849 2.789952 4.726919 38 H 9.706325 8.490991 6.114984 7.349515 5.177008 39 H 6.046704 4.262044 1.906134 4.911424 2.988312 40 H 11.893692 11.966114 10.799762 9.725980 9.257266 41 H 8.624122 8.925535 8.140707 6.699820 6.671504 42 H 9.198473 9.820025 8.832363 6.530354 6.614059 16 17 18 19 20 16 O 0.000000 17 O 2.697992 0.000000 18 O 9.447965 10.187427 0.000000 19 O 8.797700 8.896960 2.503551 0.000000 20 O 7.038669 7.812612 4.594669 4.157685 0.000000 21 O 9.325506 9.912369 2.599215 2.658142 2.881117 22 O 6.631464 6.602419 4.542807 2.830271 2.653841 23 O 3.034700 3.605835 7.899305 6.909804 4.534335 24 O 4.798405 5.774540 5.100610 4.580352 2.452734 25 O 7.092879 7.875584 2.560756 2.549690 2.558696 26 P 8.668481 9.216701 1.593082 1.600718 3.266359 27 P 6.261073 6.835207 4.083920 3.250424 1.587690 28 H 6.804275 4.187065 12.490462 10.536776 9.975512 29 H 5.441854 5.194222 8.230925 6.826745 4.213996 30 H 3.949018 4.942029 5.564258 5.087472 4.414336 31 H 4.234737 4.322707 5.924927 4.698091 4.040235 32 H 2.550529 4.423818 7.368630 7.000264 4.690580 33 H 2.085808 2.877682 8.031750 7.277416 6.471561 34 H 3.318673 2.076804 8.284300 6.847818 6.143387 35 H 2.816136 2.620789 9.912057 8.764280 6.515825 36 H 9.590602 7.497211 12.546714 10.289724 9.644901 37 H 9.048005 7.337201 11.365765 9.204192 8.189226 38 H 0.969663 3.613384 9.295895 8.903019 7.109210 39 H 3.610364 0.986985 10.577043 9.088474 8.080816 40 H 9.418364 10.052524 0.972402 2.492086 5.221136 41 H 8.213988 8.136954 3.347977 0.990062 3.804073 42 H 7.988263 8.699787 4.138698 3.828030 0.986837 21 22 23 24 25 21 O 0.000000 22 O 3.553580 0.000000 23 O 7.078088 4.289616 0.000000 24 O 4.542980 2.627374 2.871999 0.000000 25 O 2.561661 2.551909 5.349430 2.552650 0.000000 26 P 1.480375 3.105796 6.746245 4.074547 1.649747 27 P 3.125081 1.489285 4.018687 1.583957 1.650329 28 H 11.797465 8.267931 6.468155 8.618729 10.358019 29 H 6.699638 4.018804 2.511887 3.911738 5.826969 30 H 5.873709 3.664891 3.381930 2.065706 3.399799 31 H 5.664325 2.559844 2.672248 2.086246 3.612260 32 H 7.049148 4.907197 2.052442 2.555745 4.940329 33 H 8.269392 5.487631 3.312925 4.058608 5.880408 34 H 7.990070 4.604409 2.763302 4.200752 6.030437 35 H 9.082998 6.084984 2.070246 4.927207 7.380503 36 H 11.127081 8.134466 7.780232 9.386447 10.654310 37 H 9.732271 6.952957 6.813547 8.220763 9.448960 38 H 9.330383 6.916747 3.546846 4.832275 7.025365 39 H 10.154549 6.726155 3.964494 6.228766 8.274382 40 H 3.409137 4.732246 8.077824 5.359586 2.912683 41 H 2.964852 1.992465 6.185889 4.122078 2.610575 42 H 2.054249 2.967708 5.494514 3.300311 2.620907 26 27 28 29 30 26 P 0.000000 27 P 2.767664 0.000000 28 H 11.278493 9.102164 0.000000 29 H 6.778301 4.186047 6.440875 0.000000 30 H 4.936065 3.144211 8.246881 5.175690 0.000000 31 H 4.894044 2.697180 6.919544 3.851250 1.789230 32 H 6.551521 4.125675 8.061556 4.357186 2.519590 33 H 7.366679 5.309981 6.759370 5.580766 2.523624 34 H 7.258739 5.002454 4.766943 4.125752 3.486633 35 H 8.749794 6.036306 5.251421 3.371166 5.035663 36 H 11.077897 9.226640 4.487335 6.196257 9.887679 37 H 9.837015 7.960840 5.268136 4.866816 9.025934 38 H 8.646489 6.367386 7.756743 6.034307 3.885346 39 H 9.515513 7.133522 3.214086 5.084733 5.575337 40 H 2.162190 4.445671 12.342886 8.555600 5.474253 41 H 2.137551 2.779773 9.613244 5.967939 4.715998 42 H 2.805788 2.129431 10.700040 4.991373 5.132844 31 32 33 34 35 31 H 0.000000 32 H 3.060856 0.000000 33 H 2.940155 2.783660 0.000000 34 H 2.418637 3.758343 2.412872 0.000000 35 H 4.296392 3.485343 3.884294 3.046592 0.000000 36 H 8.149954 9.781554 9.439824 7.050781 7.223479 37 H 7.279892 8.832079 8.927179 6.604452 6.577049 38 H 4.561252 2.444676 2.312377 4.054961 3.649480 39 H 4.674118 5.128892 3.728893 2.299603 2.800434 40 H 5.885086 7.519923 7.844724 8.151355 10.030411 41 H 4.019387 6.510971 6.751135 6.070718 7.970672 42 H 4.774374 5.633417 7.313571 6.950605 7.465155 36 37 38 39 40 36 H 0.000000 37 H 1.745048 0.000000 38 H 10.502380 9.897641 0.000000 39 H 6.609958 6.580490 4.551406 0.000000 40 H 12.607108 11.533244 9.270342 10.449855 0.000000 41 H 9.313055 8.231781 8.410028 8.265775 3.371959 42 H 10.096479 8.605774 8.042337 8.938879 4.869892 41 42 41 H 0.000000 42 H 3.625864 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.320360 -0.821603 -1.332152 2 6 0 1.973434 -0.945560 1.464868 3 6 0 -1.029033 1.787731 -0.264545 4 6 0 3.583003 -1.847750 0.416608 5 6 0 4.575792 -2.665690 -0.162832 6 6 0 3.578871 -0.508684 0.017190 7 6 0 0.080716 2.524667 0.473900 8 6 0 1.082508 3.242736 -0.455527 9 6 0 2.129657 2.142816 -0.683163 10 6 0 2.169627 1.490408 0.720970 11 7 0 4.701327 -3.975200 0.148308 12 7 0 5.439859 -2.122140 -1.043531 13 7 0 4.429357 0.058677 -0.858344 14 7 0 2.570208 -2.104510 1.320554 15 7 0 2.525106 0.067991 0.695084 16 8 0 1.718872 4.318093 0.209337 17 8 0 3.340074 2.642714 -1.148592 18 8 0 -6.419233 -0.279476 -1.168212 19 8 0 -4.422051 -1.659030 -1.781289 20 8 0 -3.084664 -0.510834 1.984264 21 8 0 -5.357820 -1.734946 0.705535 22 8 0 -2.027120 -1.123091 -0.371498 23 8 0 0.860777 1.600946 1.253458 24 8 0 -1.942553 1.260721 0.730039 25 8 0 -4.125159 0.319596 -0.200841 26 15 0 -5.124193 -0.951660 -0.528722 27 15 0 -2.694078 -0.114054 0.497399 28 1 0 6.039324 -0.429272 -2.047737 29 1 0 1.120978 -0.750154 2.098560 30 1 0 -1.593048 2.477037 -0.902616 31 1 0 -0.634576 0.966571 -0.868427 32 1 0 -0.379674 3.234079 1.171738 33 1 0 0.627057 3.568146 -1.401908 34 1 0 1.689956 1.402165 -1.374999 35 1 0 2.884274 2.025871 1.357457 36 1 0 5.356448 -4.536660 -0.374650 37 1 0 3.995465 -4.424395 0.711772 38 1 0 1.065681 5.022436 0.341575 39 1 0 3.938505 1.862268 -1.231802 40 1 0 -6.297611 -0.050389 -2.105385 41 1 0 -3.464009 -1.799455 -1.574743 42 1 0 -3.854316 -1.128236 1.967010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2624398 0.0831944 0.0696652 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3081.1922356302 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95889246 A.U. after 11 cycles Convg = 0.6613D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004497536 RMS 0.000379723 Step number 41 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.11D-01 RLast= 9.84D-02 DXMaxT set to 3.02D-01 Eigenvalues --- 0.00186 0.00264 0.00302 0.00470 0.00538 Eigenvalues --- 0.00645 0.01177 0.01370 0.01796 0.02107 Eigenvalues --- 0.02185 0.02233 0.02240 0.02343 0.02385 Eigenvalues --- 0.02687 0.02821 0.02897 0.03046 0.03234 Eigenvalues --- 0.03556 0.04022 0.04230 0.04507 0.05120 Eigenvalues --- 0.05152 0.05355 0.05413 0.05540 0.05598 Eigenvalues --- 0.05674 0.05984 0.06156 0.06510 0.06970 Eigenvalues --- 0.07375 0.07687 0.09124 0.09924 0.10717 Eigenvalues --- 0.11662 0.13657 0.13808 0.13897 0.14426 Eigenvalues --- 0.14919 0.15135 0.15828 0.15979 0.15998 Eigenvalues --- 0.16001 0.16008 0.16092 0.16229 0.16376 Eigenvalues --- 0.16595 0.17211 0.17539 0.18675 0.19038 Eigenvalues --- 0.20084 0.20361 0.21389 0.22058 0.23041 Eigenvalues --- 0.23623 0.23984 0.24489 0.24754 0.25019 Eigenvalues --- 0.25029 0.25459 0.25801 0.26137 0.26493 Eigenvalues --- 0.27995 0.28270 0.30707 0.33979 0.34044 Eigenvalues --- 0.34194 0.34234 0.34307 0.34321 0.37607 Eigenvalues --- 0.38756 0.39314 0.39862 0.41347 0.43079 Eigenvalues --- 0.43493 0.44061 0.44702 0.46467 0.48263 Eigenvalues --- 0.50315 0.51014 0.51163 0.51218 0.52099 Eigenvalues --- 0.52763 0.53511 0.54659 0.55569 0.57009 Eigenvalues --- 0.60729 0.61139 0.62414 0.65165 0.73002 Eigenvalues --- 0.76806 0.77421 0.80946 0.85714 0.92581 Eigenvalues --- 0.98683 0.99318 0.99613 1.00604 1.02640 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79637 -0.14159 0.34522 Cosine: 0.977 > 0.840 Length: 1.102 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.03381498 RMS(Int)= 0.00032491 Iteration 2 RMS(Cart)= 0.00056112 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52756 0.00008 0.00005 -0.00009 -0.00003 2.52753 R2 2.53059 -0.00002 0.00003 -0.00010 -0.00006 2.53053 R3 2.05529 -0.00002 -0.00006 0.00009 0.00003 2.05531 R4 2.47845 -0.00001 0.00009 -0.00027 -0.00019 2.47826 R5 2.62134 0.00003 -0.00015 0.00038 0.00023 2.62157 R6 2.04093 -0.00002 -0.00007 0.00014 0.00007 2.04100 R7 2.87829 0.00000 0.00031 -0.00051 -0.00020 2.87809 R8 2.73942 -0.00024 0.00000 0.00046 0.00047 2.73989 R9 2.07043 -0.00001 -0.00003 -0.00015 -0.00017 2.07025 R10 2.06541 0.00000 0.00007 -0.00021 -0.00014 2.06526 R11 2.66606 -0.00003 0.00001 -0.00009 -0.00008 2.66597 R12 2.64065 -0.00004 0.00002 0.00004 0.00006 2.64071 R13 2.61083 0.00011 -0.00004 0.00001 -0.00003 2.61080 R14 2.55455 0.00009 0.00005 -0.00004 0.00001 2.55456 R15 2.54776 -0.00002 -0.00002 0.00001 -0.00001 2.54775 R16 2.54362 -0.00003 -0.00003 0.00008 0.00005 2.54367 R17 2.60653 -0.00006 -0.00013 0.00040 0.00027 2.60680 R18 2.91719 0.00006 -0.00017 0.00031 0.00014 2.91733 R19 2.71849 -0.00003 0.00001 0.00004 0.00005 2.71854 R20 2.07199 -0.00001 -0.00006 0.00007 0.00001 2.07200 R21 2.90192 0.00005 -0.00014 0.00028 0.00014 2.90206 R22 2.67474 -0.00009 -0.00019 0.00036 0.00017 2.67492 R23 2.07781 0.00001 -0.00000 -0.00008 -0.00008 2.07773 R24 2.92683 -0.00008 0.00024 -0.00045 -0.00021 2.92662 R25 2.62640 0.00009 -0.00005 -0.00014 -0.00019 2.62622 R26 2.08773 -0.00008 0.00001 -0.00011 -0.00010 2.08764 R27 2.77108 -0.00013 0.00022 -0.00050 -0.00028 2.77080 R28 2.67838 -0.00002 -0.00016 0.00058 0.00041 2.67880 R29 2.07230 0.00001 -0.00012 0.00019 0.00007 2.07236 R30 1.90657 -0.00002 -0.00003 0.00005 0.00002 1.90659 R31 1.90620 -0.00001 -0.00003 0.00006 0.00003 1.90622 R32 1.83240 -0.00001 0.00002 -0.00009 -0.00007 1.83232 R33 1.86513 -0.00020 -0.00024 0.00028 0.00004 1.86517 R34 3.01049 -0.00077 -0.00075 0.00077 0.00002 3.01051 R35 1.83757 -0.00001 -0.00014 0.00025 0.00011 1.83768 R36 3.02492 -0.00051 -0.00004 -0.00117 -0.00120 3.02372 R37 1.87095 -0.00083 -0.00042 0.00232 0.00190 1.87285 R38 3.00030 0.00024 -0.00085 0.00079 -0.00006 3.00024 R39 1.86485 0.00006 0.00125 -0.00060 0.00065 1.86550 R40 2.79750 0.00035 0.00086 -0.00050 0.00036 2.79786 R41 2.81434 -0.00013 -0.00039 0.00170 0.00131 2.81565 R42 2.99324 0.00003 0.00026 -0.00134 -0.00107 2.99217 R43 3.11757 -0.00047 -0.00186 0.00401 0.00215 3.11971 R44 3.11867 0.00045 0.00516 -0.00824 -0.00308 3.11559 A1 2.24243 0.00001 0.00005 0.00002 0.00007 2.24250 A2 2.01935 -0.00001 -0.00007 0.00008 0.00002 2.01937 A3 2.02139 -0.00000 0.00002 -0.00010 -0.00009 2.02131 A4 1.98629 -0.00005 -0.00006 0.00019 0.00012 1.98641 A5 2.19394 0.00000 -0.00007 -0.00001 -0.00008 2.19386 A6 2.10286 0.00005 0.00014 -0.00019 -0.00005 2.10281 A7 1.87801 0.00003 -0.00058 0.00084 0.00026 1.87827 A8 1.93160 0.00004 0.00033 0.00039 0.00072 1.93232 A9 1.94811 -0.00007 -0.00026 0.00009 -0.00018 1.94794 A10 1.87956 -0.00002 0.00046 -0.00152 -0.00107 1.87850 A11 1.91067 0.00001 -0.00014 -0.00002 -0.00015 1.91052 A12 1.91421 0.00002 0.00020 0.00016 0.00037 1.91457 A13 2.02668 -0.00003 -0.00008 0.00034 0.00026 2.02694 A14 2.31424 0.00003 0.00011 -0.00054 -0.00044 2.31381 A15 1.94221 -0.00001 -0.00003 0.00021 0.00018 1.94239 A16 2.13228 0.00001 0.00005 -0.00013 -0.00008 2.13220 A17 2.07779 -0.00003 -0.00003 0.00006 0.00002 2.07781 A18 2.07303 0.00002 -0.00001 0.00006 0.00005 2.07308 A19 2.19935 0.00012 0.00021 -0.00063 -0.00043 2.19892 A20 1.83633 -0.00001 -0.00002 -0.00012 -0.00014 1.83619 A21 2.24743 -0.00011 -0.00019 0.00076 0.00058 2.24801 A22 1.98885 -0.00005 -0.00003 -0.00015 -0.00019 1.98867 A23 1.92531 -0.00001 0.00050 -0.00183 -0.00134 1.92397 A24 1.89196 0.00005 -0.00031 0.00123 0.00092 1.89289 A25 1.84736 0.00003 -0.00033 0.00084 0.00052 1.84788 A26 1.93341 -0.00000 0.00058 -0.00108 -0.00051 1.93290 A27 1.87365 -0.00001 -0.00042 0.00101 0.00059 1.87424 A28 1.77072 -0.00006 -0.00032 0.00067 0.00035 1.77107 A29 1.94159 0.00001 0.00004 -0.00021 -0.00017 1.94142 A30 1.96825 0.00003 -0.00002 -0.00008 -0.00010 1.96814 A31 1.88308 -0.00000 -0.00021 0.00060 0.00039 1.88347 A32 1.94642 0.00002 0.00032 -0.00079 -0.00047 1.94595 A33 1.94517 -0.00000 0.00015 -0.00011 0.00004 1.94521 A34 1.75679 0.00002 0.00034 -0.00049 -0.00015 1.75664 A35 1.96697 0.00006 0.00017 -0.00003 0.00014 1.96711 A36 1.87719 0.00003 0.00015 -0.00019 -0.00005 1.87714 A37 2.01821 -0.00010 -0.00045 0.00067 0.00021 2.01842 A38 1.87088 0.00001 0.00007 -0.00034 -0.00027 1.87061 A39 1.95848 -0.00001 -0.00019 0.00025 0.00006 1.95854 A40 1.98106 -0.00021 -0.00074 0.00129 0.00055 1.98161 A41 1.85867 0.00002 0.00055 -0.00143 -0.00088 1.85780 A42 1.91488 0.00003 -0.00005 0.00045 0.00039 1.91527 A43 1.88194 0.00012 0.00072 -0.00129 -0.00057 1.88137 A44 1.90277 0.00002 -0.00032 0.00079 0.00047 1.90324 A45 1.92374 0.00002 -0.00013 0.00010 -0.00002 1.92372 A46 2.07155 0.00000 0.00001 -0.00018 -0.00017 2.07138 A47 2.08859 -0.00000 0.00001 -0.00018 -0.00018 2.08841 A48 2.08990 -0.00001 -0.00008 -0.00003 -0.00012 2.08979 A49 2.06657 0.00002 0.00004 -0.00020 -0.00016 2.06641 A50 1.95354 -0.00009 -0.00018 0.00041 0.00023 1.95377 A51 1.81453 0.00000 0.00001 -0.00007 -0.00006 1.81447 A52 1.84532 0.00007 0.00011 -0.00021 -0.00010 1.84522 A53 2.21749 0.00024 0.00100 -0.00265 -0.00165 2.21584 A54 2.21358 -0.00031 -0.00082 0.00249 0.00167 2.21526 A55 1.88921 0.00002 0.00017 0.00002 0.00019 1.88940 A56 1.84613 -0.00006 -0.00006 -0.00085 -0.00091 1.84522 A57 1.96557 0.00019 0.00088 -0.00257 -0.00169 1.96388 A58 1.90063 -0.00048 -0.00147 -0.00107 -0.00254 1.89809 A59 1.90906 -0.00067 -0.00091 0.00059 -0.00032 1.90874 A60 1.92541 -0.00002 -0.00007 0.00015 0.00009 1.92551 A61 2.11036 -0.00004 -0.00076 0.00330 0.00254 2.11290 A62 1.98966 -0.00450 -0.00243 -0.00168 -0.00411 1.98556 A63 1.80177 -0.00025 0.00018 -0.00066 -0.00048 1.80129 A64 2.01489 0.00045 -0.00063 0.00114 0.00051 2.01540 A65 1.82030 0.00086 0.00201 0.00003 0.00205 1.82234 A66 2.08038 0.00020 -0.00032 0.00284 0.00252 2.08290 A67 1.80330 -0.00046 0.00050 -0.00088 -0.00037 1.80293 A68 1.91515 -0.00075 -0.00127 -0.00287 -0.00414 1.91101 A69 2.07971 0.00031 0.00134 -0.00167 -0.00033 2.07938 A70 1.76816 -0.00023 -0.00051 0.00126 0.00075 1.76891 A71 1.82199 -0.00103 -0.00027 0.00067 0.00039 1.82239 A72 2.05022 0.00033 0.00024 -0.00122 -0.00099 2.04923 A73 1.89603 -0.00036 -0.00155 -0.00050 -0.00206 1.89397 A74 1.81884 0.00095 0.00074 0.00218 0.00292 1.82176 D1 -0.00323 0.00001 0.00024 -0.00067 -0.00042 -0.00365 D2 -3.14108 -0.00001 0.00008 -0.00050 -0.00042 -3.14150 D3 0.00244 0.00000 -0.00004 -0.00011 -0.00015 0.00229 D4 3.14029 0.00002 0.00012 -0.00027 -0.00015 3.14014 D5 0.01098 0.00001 0.00019 -0.00060 -0.00041 0.01056 D6 3.13713 0.00000 0.00053 -0.00108 -0.00054 3.13659 D7 -0.01438 -0.00002 0.00048 -0.00036 0.00011 -0.01427 D8 -3.03705 0.00001 -0.00204 0.00265 0.00062 -3.03644 D9 -3.14143 -0.00001 0.00015 0.00008 0.00023 -3.14119 D10 0.11909 0.00002 -0.00237 0.00310 0.00074 0.11983 D11 -3.06238 -0.00002 0.00270 -0.00909 -0.00638 -3.06876 D12 1.14590 -0.00002 0.00279 -0.00876 -0.00597 1.13993 D13 -0.90098 -0.00003 0.00320 -0.00967 -0.00647 -0.90745 D14 -1.01307 -0.00001 0.00309 -0.01021 -0.00711 -1.02018 D15 -3.08798 -0.00000 0.00318 -0.00988 -0.00670 -3.09468 D16 1.14832 -0.00001 0.00359 -0.01079 -0.00720 1.14112 D17 1.12417 -0.00001 0.00340 -0.00966 -0.00626 1.11792 D18 -0.95074 -0.00000 0.00349 -0.00933 -0.00584 -0.95659 D19 -2.99762 -0.00001 0.00390 -0.01024 -0.00634 -3.00397 D20 -2.55590 0.00031 -0.01322 0.04879 0.03557 -2.52033 D21 1.64446 0.00025 -0.01354 0.04870 0.03516 1.67962 D22 -0.43573 0.00024 -0.01397 0.04940 0.03543 -0.40030 D23 3.12748 -0.00001 0.00036 -0.00045 -0.00009 3.12739 D24 0.00083 0.00000 -0.00010 0.00024 0.00014 0.00097 D25 -0.02550 -0.00002 -0.00023 0.00061 0.00038 -0.02512 D26 3.13104 -0.00001 -0.00069 0.00130 0.00061 3.13165 D27 -0.00161 0.00001 0.00032 -0.00112 -0.00079 -0.00241 D28 3.12762 -0.00001 0.00062 -0.00077 -0.00015 3.12747 D29 -3.13422 0.00002 0.00079 -0.00195 -0.00116 -3.13537 D30 -0.00499 -0.00001 0.00109 -0.00160 -0.00051 -0.00550 D31 -3.13406 0.00000 -0.00023 0.00034 0.00012 -3.13394 D32 -0.00344 -0.00000 -0.00080 0.00137 0.00057 -0.00287 D33 3.01765 -0.00002 -0.00022 -0.00043 -0.00066 3.01699 D34 0.15038 0.00003 0.00005 0.00119 0.00124 0.15162 D35 -0.13886 -0.00003 0.00023 -0.00112 -0.00089 -0.13974 D36 -3.00612 0.00002 0.00051 0.00050 0.00101 -3.00512 D37 0.00129 -0.00001 -0.00016 0.00055 0.00040 0.00169 D38 -3.12587 0.00000 -0.00060 0.00122 0.00062 -3.12524 D39 0.00012 -0.00001 -0.00025 0.00103 0.00078 0.00090 D40 -3.12617 0.00002 -0.00063 0.00062 -0.00001 -3.12618 D41 0.01091 0.00002 -0.00091 0.00115 0.00024 0.01115 D42 3.03393 0.00003 0.00175 -0.00232 -0.00056 3.03337 D43 3.13968 -0.00001 -0.00059 0.00149 0.00090 3.14058 D44 -0.12049 0.00001 0.00207 -0.00197 0.00010 -0.12039 D45 -1.56833 -0.00000 0.00287 -0.00573 -0.00285 -1.57118 D46 2.71600 0.00002 0.00326 -0.00668 -0.00341 2.71258 D47 0.51572 -0.00000 0.00304 -0.00629 -0.00325 0.51247 D48 0.55043 -0.00003 0.00325 -0.00753 -0.00428 0.54614 D49 -1.44843 -0.00000 0.00364 -0.00848 -0.00484 -1.45327 D50 2.63447 -0.00003 0.00342 -0.00810 -0.00468 2.62980 D51 2.57601 -0.00003 0.00286 -0.00640 -0.00354 2.57247 D52 0.57715 0.00000 0.00325 -0.00735 -0.00410 0.57305 D53 -1.62312 -0.00002 0.00303 -0.00697 -0.00394 -1.62706 D54 1.95840 -0.00002 -0.00568 0.01215 0.00647 1.96488 D55 -0.20084 0.00004 -0.00572 0.01288 0.00716 -0.19368 D56 -2.26660 0.00003 -0.00602 0.01321 0.00719 -2.25942 D57 -0.65857 0.00000 0.00015 -0.00006 0.00008 -0.65849 D58 -2.81880 0.00008 0.00039 -0.00054 -0.00015 -2.81896 D59 1.29663 0.00003 0.00041 -0.00070 -0.00029 1.29634 D60 1.38339 -0.00001 -0.00004 0.00025 0.00021 1.38360 D61 -0.77684 0.00006 0.00020 -0.00023 -0.00002 -0.77686 D62 -2.94459 0.00002 0.00023 -0.00039 -0.00016 -2.94475 D63 -2.75810 -0.00001 0.00020 0.00001 0.00022 -2.75788 D64 1.36485 0.00007 0.00045 -0.00046 -0.00002 1.36484 D65 -0.80290 0.00002 0.00047 -0.00063 -0.00016 -0.80305 D66 -1.23125 -0.00007 0.00327 -0.01262 -0.00935 -1.24060 D67 3.12419 -0.00001 0.00375 -0.01363 -0.00989 3.11430 D68 0.98173 -0.00003 0.00340 -0.01298 -0.00959 0.97214 D69 2.63715 0.00010 -0.00264 0.00570 0.00307 2.64022 D70 0.56916 0.00005 -0.00346 0.00749 0.00403 0.57318 D71 -1.51264 -0.00000 -0.00360 0.00795 0.00435 -1.50829 D72 -1.52155 0.00013 -0.00243 0.00568 0.00325 -1.51831 D73 2.69364 0.00008 -0.00326 0.00747 0.00421 2.69784 D74 0.61184 0.00003 -0.00340 0.00793 0.00453 0.61637 D75 0.67711 0.00005 -0.00296 0.00623 0.00327 0.68037 D76 -1.39089 -0.00000 -0.00379 0.00801 0.00423 -1.38666 D77 2.81050 -0.00005 -0.00392 0.00847 0.00455 2.81505 D78 3.11229 -0.00006 -0.00321 0.01101 0.00781 3.12010 D79 1.10469 -0.00007 -0.00346 0.01122 0.00775 1.11244 D80 -1.04860 0.00001 -0.00303 0.01093 0.00789 -1.04071 D81 -2.44273 -0.00002 0.00554 -0.01546 -0.00993 -2.45266 D82 0.84202 -0.00002 0.00242 -0.01154 -0.00913 0.83289 D83 -0.38819 -0.00004 0.00626 -0.01732 -0.01107 -0.39926 D84 2.89656 -0.00003 0.00313 -0.01341 -0.01027 2.88629 D85 1.70036 0.00007 0.00634 -0.01750 -0.01116 1.68920 D86 -1.29807 0.00007 0.00322 -0.01358 -0.01036 -1.30843 D87 -0.23566 -0.00005 0.00583 -0.01290 -0.00707 -0.24273 D88 -2.36761 0.00011 0.00600 -0.01291 -0.00691 -2.37453 D89 1.84035 0.00000 0.00602 -0.01315 -0.00712 1.83323 D90 -0.48972 0.00018 0.00317 0.02139 0.02457 -0.46516 D91 -2.79049 -0.00021 0.00392 0.01732 0.02124 -2.76925 D92 1.39016 -0.00013 0.00445 0.02023 0.02467 1.41484 D93 2.76392 -0.00032 -0.00768 -0.02990 -0.03757 2.72635 D94 -1.25784 0.00022 -0.00862 -0.02675 -0.03537 -1.29322 D95 0.87124 -0.00100 -0.01007 -0.02943 -0.03950 0.83174 D96 -1.26691 -0.00007 -0.02195 -0.01396 -0.03591 -1.30282 D97 2.73759 -0.00053 -0.02281 -0.01219 -0.03499 2.70260 D98 0.85182 -0.00117 -0.02335 -0.01515 -0.03850 0.81333 D99 2.78264 0.00032 0.02250 -0.05888 -0.03639 2.74626 D100 0.48574 -0.00013 0.02097 -0.05684 -0.03587 0.44986 D101 -1.61231 -0.00058 0.02225 -0.05710 -0.03485 -1.64716 D102 3.12943 -0.00006 -0.00204 0.01270 0.01066 3.14009 D103 -1.27500 -0.00021 -0.00100 0.01170 0.01069 -1.26431 D104 0.96134 -0.00070 -0.00181 0.01290 0.01110 0.97243 D105 -1.27668 -0.00017 0.00871 -0.00465 0.00406 -1.27262 D106 0.95953 -0.00066 0.00924 -0.00655 0.00269 0.96222 D107 -3.12483 0.00011 0.00910 -0.00698 0.00212 -3.12272 Item Value Threshold Converged? Maximum Force 0.004498 0.002500 NO RMS Force 0.000380 0.001667 YES Maximum Displacement 0.179266 0.010000 NO RMS Displacement 0.033899 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363654 0.000000 3 C 6.946232 4.426887 0.000000 4 C 2.669931 2.122007 5.919331 0.000000 5 C 2.306895 3.518344 7.164845 1.410772 0.000000 6 C 2.225344 2.205586 5.159697 1.397404 2.383233 7 C 6.473086 4.080479 1.523021 5.604633 6.897108 8 C 5.934862 4.696104 2.571221 5.738886 6.870300 9 C 4.401122 3.767509 3.208133 4.387348 5.419865 10 C 4.416864 2.553494 3.362773 3.638052 4.883837 11 N 3.538314 4.283516 8.144839 2.418315 1.351813 12 N 1.337509 4.437624 7.600489 2.378043 1.348212 13 N 1.339099 3.526939 5.755568 2.444428 2.815412 14 N 4.030514 1.311440 5.546050 1.381575 2.556596 15 N 3.566156 1.387276 4.070159 2.206092 3.523516 16 O 6.464087 5.417350 3.764550 6.445049 7.555363 17 O 3.993364 4.644193 4.540541 4.760427 5.537836 18 O 11.724883 8.781647 5.875226 10.199765 11.241001 19 O 9.733718 7.151368 5.082988 8.236243 9.123991 20 O 8.968790 5.029250 3.811078 6.901504 8.163853 21 O 10.837925 7.332858 5.672951 8.859398 9.923262 22 O 7.362321 4.375161 3.072157 5.667959 6.737488 23 O 5.695258 2.786711 2.429971 4.471471 5.830638 24 O 7.825739 4.560775 1.449887 6.347661 7.659850 25 O 9.562025 6.422859 3.450825 8.001913 9.166923 26 P 10.429960 7.319197 4.954037 8.743111 9.790776 27 P 8.211495 4.806660 2.641629 6.474264 7.692656 28 H 1.087625 5.397947 7.615981 3.757298 3.270459 29 H 5.423254 1.080050 4.098153 3.177193 4.551530 30 H 7.675675 5.495940 1.095531 6.883803 8.075041 31 H 6.234016 4.009799 1.092891 5.243408 6.400153 32 H 7.428962 4.807672 2.139867 6.488641 7.819469 33 H 6.421626 5.518840 2.683244 6.433194 7.482089 34 H 4.251381 3.701482 2.964895 4.167259 5.132527 35 H 4.623110 3.104996 4.242410 4.049247 5.218299 36 H 3.836557 5.264819 8.993827 3.316683 2.038251 37 H 4.348712 4.092792 8.058409 2.625893 2.048022 38 H 7.420888 6.145538 3.902056 7.320340 8.469057 39 H 3.019107 4.361328 5.062089 4.074553 4.695062 40 H 11.655678 9.028586 5.924316 10.319477 11.307205 41 H 8.770230 6.224294 4.507895 7.250623 8.133424 42 H 9.691467 5.786374 4.628878 7.562375 8.759640 6 7 8 9 10 6 C 0.000000 7 C 4.653312 0.000000 8 C 4.530158 1.543785 0.000000 9 C 3.100573 2.384313 1.535704 0.000000 10 C 2.546177 2.344263 2.373977 1.548700 0.000000 11 N 3.646180 7.983512 8.097674 6.688883 6.050938 12 N 2.682043 7.253760 6.935486 5.409738 5.184300 13 N 1.346050 5.172779 4.634876 3.105791 3.109095 14 N 2.294236 5.328502 5.830372 4.718900 3.665897 15 N 1.379457 3.474980 3.672854 2.522303 1.466244 16 O 5.176780 2.443341 1.415505 2.387333 2.909109 17 O 3.366787 3.643153 2.436687 1.389733 2.488565 18 O 10.042084 7.297956 8.368062 8.925874 8.970521 19 O 8.227936 6.550887 7.505342 7.650775 7.694880 20 O 6.875770 4.613891 6.092038 6.388228 5.704271 21 O 8.975191 6.902775 8.222542 8.524517 8.141827 22 O 5.605376 4.277983 5.337813 5.261761 5.025657 23 O 3.655317 1.438589 2.380729 2.377155 1.417559 24 O 5.839163 2.399667 3.806445 4.398971 4.116816 25 O 7.732058 4.814662 6.007068 6.547945 6.465029 26 P 8.685452 6.349187 7.514698 7.890720 7.770942 27 P 6.266332 3.819628 5.134308 5.436296 5.097689 28 H 3.213213 7.110652 6.367914 4.871725 5.133537 29 H 3.229967 3.808195 4.744637 4.141505 2.829756 30 H 6.049585 2.167970 2.822100 3.751141 4.219843 31 H 4.557935 2.177141 2.877709 3.010678 3.270797 32 H 5.568183 1.096454 2.187405 3.305086 3.119433 33 H 5.227717 2.214908 1.099488 2.191946 3.346679 34 H 3.023854 2.696199 2.145247 1.104729 2.151628 35 H 2.955571 2.978579 2.828610 2.179036 1.096647 36 H 4.420252 8.856628 8.876947 7.424718 6.905746 37 H 3.998484 7.981955 8.285878 6.969120 6.189739 38 H 6.086296 2.692653 1.950303 3.236733 3.723785 39 H 2.702899 4.270415 3.265490 1.910225 2.663705 40 H 10.099553 7.398470 8.322661 8.872677 9.079420 41 H 7.265790 5.922486 6.854452 6.861230 6.861088 42 H 7.646417 5.550284 7.004700 7.282024 6.633919 11 12 13 14 15 11 N 0.000000 12 N 2.323770 0.000000 13 N 4.166334 2.410673 0.000000 14 N 3.067833 3.717920 3.589371 0.000000 15 N 4.624018 4.039599 2.458006 2.261311 0.000000 16 O 8.813832 7.544006 5.161900 6.573437 4.353248 17 O 6.879044 5.207210 2.817398 5.405447 3.268671 18 O 11.722665 11.957400 10.840201 9.449450 9.121078 19 O 9.525207 9.833284 9.017497 7.592945 7.529767 20 O 8.637546 9.112238 7.985403 5.834887 5.716365 21 O 10.218422 10.861751 10.009120 7.867880 8.021125 22 O 7.284821 7.511745 6.529935 4.963994 4.784257 23 O 6.858728 6.331972 4.424028 4.080463 2.330179 24 O 8.478507 8.307326 6.670561 5.665367 4.624783 25 O 9.783652 9.880587 8.569821 7.249420 6.699422 26 P 10.225541 10.582501 9.574513 7.931349 7.773745 27 P 8.310086 8.477737 7.216263 5.653305 5.192492 28 H 4.380264 2.057576 2.060206 5.117176 4.485954 29 H 5.197705 5.514343 4.510709 2.130590 2.147361 30 H 9.086626 8.410806 6.493368 6.593090 5.040851 31 H 7.356139 6.820453 5.143840 4.970139 3.649895 32 H 8.879329 8.212915 6.108708 6.103093 4.323258 33 H 8.713181 7.458331 5.197805 6.589600 4.500961 34 H 6.350015 5.153476 3.087532 4.515107 2.601806 35 H 6.388411 5.439677 3.352448 4.139863 2.098101 36 H 1.008924 2.506800 4.712657 4.067808 5.510238 37 H 1.008730 3.235319 4.769547 2.789175 4.726522 38 H 9.709117 8.492593 6.116188 7.354176 5.180769 39 H 6.045979 4.261084 1.904666 4.911409 2.988513 40 H 11.832569 11.933614 10.798614 9.683383 9.252701 41 H 8.548706 8.850582 8.072713 6.631420 6.608088 42 H 9.125784 9.752384 8.772719 6.460195 6.553915 16 17 18 19 20 16 O 0.000000 17 O 2.698680 0.000000 18 O 9.502885 10.221625 0.000000 19 O 8.814285 8.896980 2.502586 0.000000 20 O 7.012920 7.768862 4.595869 4.139462 0.000000 21 O 9.323574 9.892016 2.599804 2.659705 2.869317 22 O 6.609017 6.567121 4.532982 2.809786 2.654142 23 O 3.038078 3.606211 7.893918 6.879577 4.479183 24 O 4.799352 5.773807 5.105943 4.574223 2.453026 25 O 7.123152 7.894004 2.563705 2.549723 2.557758 26 P 8.692427 9.222982 1.593093 1.600082 3.259137 27 P 6.253344 6.816733 4.082604 3.237940 1.587656 28 H 6.806231 4.185835 12.468702 10.486388 9.905295 29 H 5.441748 5.194094 8.192214 6.775310 4.142506 30 H 3.949316 4.948921 5.629050 5.133223 4.426848 31 H 4.232162 4.322616 5.940953 4.700864 4.028202 32 H 2.548767 4.422770 7.410161 7.012149 4.677403 33 H 2.085880 2.877411 8.101990 7.312336 6.460568 34 H 3.318991 2.076720 8.307355 6.844404 6.104211 35 H 2.813808 2.622552 9.911650 8.735347 6.452737 36 H 9.591280 7.496799 12.474220 10.204061 9.564771 37 H 9.047952 7.336576 11.287192 9.115735 8.109011 38 H 0.969624 3.611652 9.366409 8.932217 7.100501 39 H 3.612978 0.987004 10.594598 9.073331 8.028673 40 H 9.500421 10.110712 0.972459 2.483238 5.226434 41 H 8.186777 8.098535 3.340706 0.991068 3.779631 42 H 7.964667 8.663710 4.120807 3.810128 0.987182 21 22 23 24 25 21 O 0.000000 22 O 3.557010 0.000000 23 O 7.030823 4.254393 0.000000 24 O 4.537366 2.626683 2.867428 0.000000 25 O 2.559044 2.549222 5.340139 2.553803 0.000000 26 P 1.480566 3.099409 6.721452 4.074078 1.650882 27 P 3.121605 1.489977 3.988407 1.583390 1.648699 28 H 11.731388 8.212229 6.467754 8.610857 10.342046 29 H 6.621697 4.001375 2.512183 3.923561 5.803419 30 H 5.911007 3.670765 3.381441 2.065069 3.448112 31 H 5.664599 2.545671 2.672973 2.086295 3.625155 32 H 7.048645 4.897153 2.052903 2.559775 4.965089 33 H 8.290099 5.469992 3.312323 4.059647 5.923602 34 H 7.972033 4.569634 2.760123 4.199235 6.044135 35 H 9.029535 6.047226 2.070448 4.923059 7.374811 36 H 11.023879 8.090610 7.778314 9.384282 10.614618 37 H 9.623588 6.916674 6.811306 8.221690 9.406220 38 H 9.345533 6.903574 3.555983 4.838817 7.066723 39 H 10.120408 6.684111 3.966045 6.226580 8.282410 40 H 3.406273 4.719556 8.092304 5.377567 2.926602 41 H 2.978983 1.959147 6.128908 4.091243 2.591088 42 H 2.033946 2.981834 5.443986 3.294332 2.604028 26 27 28 29 30 26 P 0.000000 27 P 2.763555 0.000000 28 H 11.237241 9.062890 0.000000 29 H 6.727407 4.159942 6.441109 0.000000 30 H 4.986683 3.160738 8.247908 5.193560 0.000000 31 H 4.902318 2.692466 6.914571 3.878655 1.789324 32 H 6.570761 4.124222 8.059729 4.360822 2.518048 33 H 7.408594 5.310725 6.752301 5.587979 2.528073 34 H 7.261157 4.984204 4.758701 4.133709 3.496083 35 H 8.725470 6.005652 5.263523 3.362702 5.036449 36 H 10.999146 9.185504 4.487391 6.195531 9.898180 37 H 9.753722 7.921969 5.268033 4.865779 9.039231 38 H 8.685070 6.370421 7.756626 6.040814 3.884335 39 H 9.507505 7.108550 3.212588 5.085616 5.580874 40 H 2.161122 4.449860 12.336648 8.532392 5.558854 41 H 2.135903 2.750724 9.542893 5.911892 4.718744 42 H 2.786964 2.129425 10.638891 4.927206 5.145509 31 32 33 34 35 31 H 0.000000 32 H 3.061433 0.000000 33 H 2.933010 2.784730 0.000000 34 H 2.419452 3.758304 2.412473 0.000000 35 H 4.299670 3.478659 3.882247 3.047075 0.000000 36 H 8.160244 9.781434 9.439877 7.051253 7.227518 37 H 7.295765 8.832533 8.929380 6.607394 6.577485 38 H 4.559044 2.450155 2.309363 4.054675 3.650648 39 H 4.673116 5.128816 3.726359 2.295922 2.808792 40 H 5.913504 7.583947 7.940223 8.193485 10.053237 41 H 3.990235 6.486122 6.737762 6.032108 7.914160 42 H 4.768019 5.617695 7.307077 6.920475 7.407078 36 37 38 39 40 36 H 0.000000 37 H 1.745010 0.000000 38 H 10.504845 9.900888 0.000000 39 H 6.609363 6.579939 4.551850 0.000000 40 H 12.541982 11.462072 9.367911 10.489059 0.000000 41 H 9.236676 8.157252 8.392758 8.216940 3.354508 42 H 10.023692 8.531788 8.033465 8.895073 4.854860 41 42 41 H 0.000000 42 H 3.616482 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.293824 -0.862421 -1.325264 2 6 0 1.943003 -0.942064 1.468860 3 6 0 -1.023773 1.833186 -0.289990 4 6 0 3.543166 -1.864353 0.423980 5 6 0 4.527048 -2.694999 -0.152458 6 6 0 3.554273 -0.526283 0.021259 7 6 0 0.091327 2.551018 0.458916 8 6 0 1.110152 3.257362 -0.461056 9 6 0 2.145055 2.144479 -0.682083 10 6 0 2.164915 1.489386 0.721103 11 7 0 4.637442 -4.004999 0.162363 12 7 0 5.398063 -2.163601 -1.033721 13 7 0 4.412512 0.029090 -0.854433 14 7 0 2.527256 -2.107702 1.328114 15 7 0 2.506223 0.063625 0.696909 16 8 0 1.754332 4.323804 0.210798 17 8 0 3.365460 2.629407 -1.136853 18 8 0 -6.417710 -0.332197 -1.147218 19 8 0 -4.396239 -1.674681 -1.759042 20 8 0 -3.040523 -0.483352 1.966265 21 8 0 -5.309767 -1.738337 0.738045 22 8 0 -2.007807 -1.074792 -0.406111 23 8 0 0.851284 1.611635 1.239661 24 8 0 -1.947853 1.308546 0.696418 25 8 0 -4.127298 0.326962 -0.202706 26 15 0 -5.103657 -0.968381 -0.509658 27 15 0 -2.679562 -0.077954 0.474282 28 1 0 6.018048 -0.479891 -2.040874 29 1 0 1.092077 -0.735864 2.101248 30 1 0 -1.577968 2.533705 -0.924286 31 1 0 -0.636263 1.012449 -0.898788 32 1 0 -0.362617 3.265085 1.156236 33 1 0 0.666885 3.589702 -1.410760 34 1 0 1.701488 1.410577 -1.378546 35 1 0 2.877693 2.017126 1.366141 36 1 0 5.286177 -4.575299 -0.359009 37 1 0 3.925430 -4.444705 0.725597 38 1 0 1.111441 5.039661 0.330833 39 1 0 3.951545 1.839963 -1.223215 40 1 0 -6.313595 -0.132430 -2.093225 41 1 0 -3.426977 -1.759339 -1.570418 42 1 0 -3.820510 -1.088436 1.961432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2606945 0.0840809 0.0700621 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3084.7655596161 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95900664 A.U. after 11 cycles Convg = 0.6652D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001745555 RMS 0.000219351 Step number 42 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 1.42D-01 DXMaxT set to 4.25D-01 Eigenvalues --- 0.00104 0.00260 0.00303 0.00472 0.00541 Eigenvalues --- 0.00667 0.01061 0.01389 0.01785 0.02107 Eigenvalues --- 0.02190 0.02233 0.02279 0.02347 0.02386 Eigenvalues --- 0.02696 0.02895 0.02918 0.03057 0.03265 Eigenvalues --- 0.03576 0.04040 0.04223 0.04497 0.05141 Eigenvalues --- 0.05214 0.05372 0.05417 0.05541 0.05595 Eigenvalues --- 0.05689 0.05985 0.06153 0.06507 0.06886 Eigenvalues --- 0.07370 0.07678 0.09153 0.09954 0.10771 Eigenvalues --- 0.11668 0.13652 0.13811 0.13866 0.14483 Eigenvalues --- 0.14916 0.15222 0.15806 0.15959 0.15998 Eigenvalues --- 0.16002 0.16009 0.16051 0.16119 0.16327 Eigenvalues --- 0.16543 0.17052 0.17435 0.18843 0.19136 Eigenvalues --- 0.20120 0.20323 0.21786 0.22304 0.23155 Eigenvalues --- 0.23505 0.23974 0.24307 0.24669 0.24982 Eigenvalues --- 0.25031 0.25088 0.25940 0.26092 0.26509 Eigenvalues --- 0.28141 0.28258 0.30675 0.33987 0.34043 Eigenvalues --- 0.34194 0.34234 0.34304 0.34322 0.37345 Eigenvalues --- 0.38811 0.39012 0.39709 0.40110 0.41404 Eigenvalues --- 0.43193 0.44064 0.44642 0.45138 0.48160 Eigenvalues --- 0.49255 0.50471 0.51049 0.51168 0.51855 Eigenvalues --- 0.52777 0.53544 0.54580 0.55545 0.57014 Eigenvalues --- 0.61139 0.61282 0.62481 0.65165 0.71113 Eigenvalues --- 0.76548 0.76879 0.80611 0.87195 0.92839 Eigenvalues --- 0.98403 0.99350 0.99482 1.00369 1.04480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.300 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.44731 -0.33333 -0.09824 0.66321 -0.63133 DIIS coeff's: -0.42455 0.37693 Cosine: 0.891 > 0.500 Length: 0.828 GDIIS step was calculated using 7 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.06580111 RMS(Int)= 0.00077881 Iteration 2 RMS(Cart)= 0.00185143 RMS(Int)= 0.00001259 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52753 0.00007 -0.00013 0.00011 -0.00002 2.52750 R2 2.53053 0.00001 -0.00012 0.00001 -0.00011 2.53042 R3 2.05531 -0.00003 0.00006 0.00005 0.00010 2.05542 R4 2.47826 0.00001 -0.00013 -0.00017 -0.00030 2.47796 R5 2.62157 0.00001 0.00031 0.00007 0.00038 2.62195 R6 2.04100 -0.00004 0.00009 0.00002 0.00012 2.04112 R7 2.87809 0.00004 -0.00064 0.00027 -0.00037 2.87772 R8 2.73989 -0.00025 0.00020 0.00001 0.00021 2.74010 R9 2.07025 -0.00001 -0.00012 -0.00010 -0.00021 2.07004 R10 2.06526 0.00001 -0.00009 -0.00005 -0.00014 2.06512 R11 2.66597 -0.00002 -0.00007 -0.00003 -0.00009 2.66588 R12 2.64071 -0.00005 -0.00005 0.00004 -0.00001 2.64070 R13 2.61080 0.00011 -0.00007 0.00010 0.00003 2.61083 R14 2.55456 0.00011 -0.00011 0.00010 -0.00001 2.55455 R15 2.54775 -0.00002 0.00003 -0.00005 -0.00002 2.54773 R16 2.54367 -0.00004 -0.00002 0.00020 0.00018 2.54384 R17 2.60680 -0.00008 0.00011 0.00036 0.00047 2.60727 R18 2.91733 0.00009 0.00011 0.00041 0.00053 2.91786 R19 2.71854 -0.00002 -0.00006 -0.00011 -0.00018 2.71836 R20 2.07200 -0.00001 0.00012 -0.00009 0.00003 2.07202 R21 2.90206 0.00002 0.00037 0.00013 0.00051 2.90257 R22 2.67492 -0.00013 0.00035 -0.00025 0.00009 2.67501 R23 2.07773 0.00002 0.00004 -0.00007 -0.00003 2.07770 R24 2.92662 -0.00012 -0.00017 -0.00021 -0.00038 2.92624 R25 2.62622 0.00013 0.00009 0.00004 0.00014 2.62635 R26 2.08764 -0.00009 0.00016 -0.00053 -0.00037 2.08726 R27 2.77080 -0.00010 -0.00031 -0.00007 -0.00037 2.77043 R28 2.67880 -0.00001 0.00039 -0.00012 0.00027 2.67907 R29 2.07236 -0.00001 0.00026 -0.00007 0.00019 2.07256 R30 1.90659 -0.00003 0.00004 -0.00003 0.00001 1.90660 R31 1.90622 -0.00001 0.00005 -0.00001 0.00004 1.90627 R32 1.83232 -0.00001 0.00005 -0.00017 -0.00012 1.83220 R33 1.86517 -0.00018 0.00090 -0.00078 0.00013 1.86529 R34 3.01051 -0.00071 0.00038 0.00000 0.00038 3.01089 R35 1.83768 -0.00008 0.00018 0.00012 0.00029 1.83797 R36 3.02372 -0.00039 -0.00065 -0.00061 -0.00126 3.02245 R37 1.87285 -0.00055 0.00172 -0.00050 0.00122 1.87406 R38 3.00024 0.00009 0.00009 0.00158 0.00167 3.00190 R39 1.86550 0.00032 -0.00074 0.00068 -0.00006 1.86544 R40 2.79786 0.00042 -0.00040 0.00010 -0.00030 2.79756 R41 2.81565 -0.00027 0.00123 0.00014 0.00137 2.81702 R42 2.99217 0.00030 -0.00126 0.00079 -0.00047 2.99170 R43 3.11971 -0.00004 0.00258 0.00205 0.00463 3.12434 R44 3.11559 0.00151 -0.00526 -0.00267 -0.00793 3.10766 A1 2.24250 0.00000 -0.00003 0.00006 0.00003 2.24253 A2 2.01937 -0.00001 0.00019 -0.00018 0.00001 2.01938 A3 2.02131 0.00001 -0.00016 0.00013 -0.00003 2.02127 A4 1.98641 -0.00006 0.00018 0.00000 0.00018 1.98660 A5 2.19386 -0.00000 -0.00001 -0.00011 -0.00012 2.19374 A6 2.10281 0.00006 -0.00017 0.00010 -0.00008 2.10273 A7 1.87827 -0.00000 0.00063 0.00052 0.00115 1.87942 A8 1.93232 0.00008 0.00017 0.00057 0.00074 1.93306 A9 1.94794 -0.00010 0.00043 -0.00075 -0.00032 1.94762 A10 1.87850 -0.00002 -0.00108 -0.00115 -0.00224 1.87626 A11 1.91052 0.00004 -0.00021 0.00072 0.00051 1.91104 A12 1.91457 0.00001 0.00001 0.00009 0.00010 1.91467 A13 2.02694 -0.00004 0.00017 0.00021 0.00039 2.02733 A14 2.31381 0.00006 -0.00026 -0.00033 -0.00059 2.31321 A15 1.94239 -0.00002 0.00010 0.00012 0.00021 1.94260 A16 2.13220 0.00001 -0.00008 -0.00016 -0.00024 2.13196 A17 2.07781 -0.00002 0.00005 0.00005 0.00010 2.07792 A18 2.07308 0.00001 0.00003 0.00010 0.00013 2.07320 A19 2.19892 0.00013 -0.00039 -0.00033 -0.00071 2.19821 A20 1.83619 0.00001 0.00008 -0.00021 -0.00013 1.83606 A21 2.24801 -0.00014 0.00030 0.00055 0.00085 2.24886 A22 1.98867 0.00000 0.00003 -0.00012 -0.00006 1.98860 A23 1.92397 -0.00005 -0.00105 -0.00128 -0.00231 1.92165 A24 1.89289 0.00004 0.00049 0.00121 0.00169 1.89458 A25 1.84788 0.00003 0.00037 0.00070 0.00103 1.84891 A26 1.93290 -0.00001 -0.00070 -0.00044 -0.00114 1.93177 A27 1.87424 -0.00001 0.00088 -0.00012 0.00077 1.87501 A28 1.77107 -0.00007 0.00059 0.00005 0.00061 1.77168 A29 1.94142 0.00003 -0.00040 0.00036 -0.00003 1.94139 A30 1.96814 0.00003 -0.00006 -0.00024 -0.00029 1.96786 A31 1.88347 -0.00002 0.00086 -0.00029 0.00059 1.88406 A32 1.94595 0.00003 -0.00056 -0.00028 -0.00083 1.94512 A33 1.94521 -0.00001 -0.00033 0.00035 0.00001 1.94522 A34 1.75664 0.00004 -0.00077 0.00057 -0.00024 1.75640 A35 1.96711 0.00004 -0.00047 0.00051 0.00006 1.96717 A36 1.87714 0.00004 -0.00056 0.00085 0.00029 1.87744 A37 2.01842 -0.00009 0.00101 -0.00100 0.00003 2.01845 A38 1.87061 -0.00001 -0.00009 -0.00008 -0.00017 1.87044 A39 1.95854 -0.00000 0.00066 -0.00064 0.00002 1.95856 A40 1.98161 -0.00023 0.00147 -0.00042 0.00107 1.98267 A41 1.85780 0.00004 -0.00103 -0.00000 -0.00108 1.85672 A42 1.91527 0.00001 0.00008 -0.00000 0.00008 1.91535 A43 1.88137 0.00014 -0.00148 0.00066 -0.00080 1.88057 A44 1.90324 0.00003 0.00060 0.00014 0.00073 1.90396 A45 1.92372 0.00001 0.00029 -0.00038 -0.00008 1.92364 A46 2.07138 0.00001 -0.00022 0.00007 -0.00014 2.07123 A47 2.08841 -0.00001 -0.00023 -0.00017 -0.00039 2.08802 A48 2.08979 -0.00002 -0.00004 -0.00008 -0.00011 2.08968 A49 2.06641 0.00002 -0.00012 -0.00013 -0.00025 2.06616 A50 1.95377 -0.00010 0.00031 0.00013 0.00045 1.95422 A51 1.81447 0.00001 -0.00009 0.00003 -0.00006 1.81441 A52 1.84522 0.00007 -0.00028 0.00006 -0.00022 1.84500 A53 2.21584 0.00033 -0.00162 -0.00088 -0.00249 2.21336 A54 2.21526 -0.00040 0.00152 0.00088 0.00239 2.21765 A55 1.88940 -0.00001 -0.00013 -0.00003 -0.00016 1.88925 A56 1.84522 -0.00002 0.00109 -0.00278 -0.00169 1.84353 A57 1.96388 0.00014 -0.00210 -0.00016 -0.00226 1.96162 A58 1.89809 -0.00007 0.00208 -0.00138 0.00070 1.89879 A59 1.90874 -0.00061 0.00063 -0.00393 -0.00329 1.90544 A60 1.92551 -0.00004 0.00024 0.00000 0.00012 1.92563 A61 2.11290 0.00005 0.00152 0.00177 0.00328 2.11618 A62 1.98556 -0.00175 -0.00156 -0.00199 -0.00355 1.98200 A63 1.80129 0.00010 -0.00059 -0.00026 -0.00085 1.80044 A64 2.01540 0.00015 0.00011 0.00179 0.00191 2.01731 A65 1.82234 0.00016 -0.00033 -0.00006 -0.00040 1.82194 A66 2.08290 -0.00011 0.00222 -0.00014 0.00208 2.08498 A67 1.80293 0.00008 -0.00024 0.00142 0.00117 1.80411 A68 1.91101 -0.00035 -0.00144 -0.00268 -0.00412 1.90689 A69 2.07938 0.00017 -0.00091 -0.00097 -0.00187 2.07751 A70 1.76891 0.00027 0.00128 0.00132 0.00262 1.77152 A71 1.82239 -0.00094 0.00029 -0.00226 -0.00197 1.82041 A72 2.04923 -0.00010 -0.00037 -0.00073 -0.00109 2.04814 A73 1.89397 0.00008 -0.00136 0.00214 0.00077 1.89475 A74 1.82176 0.00047 0.00150 0.00035 0.00185 1.82361 D1 -0.00365 0.00002 -0.00045 -0.00029 -0.00074 -0.00439 D2 -3.14150 -0.00000 -0.00016 -0.00037 -0.00053 3.14116 D3 0.00229 0.00000 -0.00041 0.00025 -0.00016 0.00213 D4 3.14014 0.00002 -0.00069 0.00032 -0.00037 3.13977 D5 0.01056 0.00004 -0.00050 0.00049 -0.00001 0.01055 D6 3.13659 0.00001 -0.00051 -0.00027 -0.00080 3.13579 D7 -0.01427 -0.00004 -0.00005 -0.00043 -0.00049 -0.01476 D8 -3.03644 -0.00000 0.00304 -0.00105 0.00195 -3.03449 D9 -3.14119 -0.00001 -0.00004 0.00029 0.00026 -3.14094 D10 0.11983 0.00002 0.00305 -0.00033 0.00269 0.12251 D11 -3.06876 -0.00002 -0.00885 -0.00592 -0.01478 -3.08353 D12 1.13993 -0.00003 -0.00860 -0.00582 -0.01440 1.12552 D13 -0.90745 -0.00001 -0.00936 -0.00565 -0.01501 -0.92247 D14 -1.02018 -0.00001 -0.00969 -0.00668 -0.01639 -1.03657 D15 -3.09468 -0.00001 -0.00944 -0.00659 -0.01601 -3.11069 D16 1.14112 0.00001 -0.01020 -0.00642 -0.01662 1.12450 D17 1.11792 -0.00001 -0.00925 -0.00669 -0.01596 1.10196 D18 -0.95659 -0.00001 -0.00900 -0.00660 -0.01559 -0.97217 D19 -3.00397 0.00000 -0.00976 -0.00643 -0.01620 -3.02016 D20 -2.52033 0.00042 0.02745 0.04726 0.07472 -2.44561 D21 1.67962 0.00034 0.02751 0.04693 0.07444 1.75405 D22 -0.40030 0.00032 0.02824 0.04709 0.07533 -0.32497 D23 3.12739 -0.00000 -0.00034 0.00020 -0.00014 3.12724 D24 0.00097 0.00000 -0.00052 0.00094 0.00043 0.00140 D25 -0.02512 -0.00002 0.00039 -0.00013 0.00027 -0.02485 D26 3.13165 -0.00002 0.00022 0.00061 0.00084 3.13249 D27 -0.00241 0.00002 -0.00040 -0.00105 -0.00145 -0.00386 D28 3.12747 -0.00001 -0.00035 -0.00015 -0.00049 3.12698 D29 -3.13537 0.00004 -0.00098 -0.00079 -0.00177 -3.13715 D30 -0.00550 0.00001 -0.00092 0.00012 -0.00081 -0.00631 D31 -3.13394 -0.00000 0.00017 -0.00005 0.00012 -3.13383 D32 -0.00287 -0.00003 0.00088 -0.00036 0.00052 -0.00235 D33 3.01699 -0.00002 -0.00102 -0.00012 -0.00114 3.01584 D34 0.15162 0.00003 0.00083 0.00061 0.00143 0.15305 D35 -0.13974 -0.00003 -0.00085 -0.00086 -0.00171 -0.14145 D36 -3.00512 0.00002 0.00100 -0.00013 0.00087 -3.00425 D37 0.00169 -0.00002 0.00090 -0.00035 0.00055 0.00224 D38 -3.12524 -0.00001 0.00073 0.00036 0.00110 -3.12414 D39 0.00090 -0.00002 0.00083 0.00046 0.00130 0.00220 D40 -3.12618 0.00002 0.00076 -0.00064 0.00011 -3.12607 D41 0.01115 0.00002 0.00058 0.00017 0.00075 0.01190 D42 3.03337 0.00005 -0.00273 0.00063 -0.00213 3.03123 D43 3.14058 -0.00001 0.00063 0.00110 0.00173 -3.14088 D44 -0.12039 0.00002 -0.00268 0.00156 -0.00115 -0.12154 D45 -1.57118 0.00001 -0.00378 -0.00172 -0.00551 -1.57669 D46 2.71258 0.00006 -0.00492 -0.00157 -0.00649 2.70609 D47 0.51247 0.00002 -0.00412 -0.00214 -0.00626 0.50621 D48 0.54614 -0.00003 -0.00482 -0.00292 -0.00773 0.53841 D49 -1.45327 0.00001 -0.00596 -0.00276 -0.00871 -1.46199 D50 2.62980 -0.00003 -0.00515 -0.00333 -0.00848 2.62132 D51 2.57247 -0.00003 -0.00392 -0.00289 -0.00682 2.56565 D52 0.57305 0.00002 -0.00506 -0.00274 -0.00780 0.56525 D53 -1.62706 -0.00002 -0.00425 -0.00330 -0.00757 -1.63463 D54 1.96488 0.00001 0.00871 0.00253 0.01124 1.97612 D55 -0.19368 0.00002 0.00905 0.00299 0.01203 -0.18165 D56 -2.25942 0.00002 0.00924 0.00320 0.01244 -2.24697 D57 -0.65849 0.00002 -0.00069 0.00172 0.00105 -0.65745 D58 -2.81896 0.00008 -0.00117 0.00229 0.00113 -2.81783 D59 1.29634 0.00003 -0.00129 0.00215 0.00086 1.29719 D60 1.38360 0.00001 -0.00052 0.00204 0.00152 1.38513 D61 -0.77686 0.00007 -0.00100 0.00261 0.00161 -0.77525 D62 -2.94475 0.00002 -0.00113 0.00247 0.00133 -2.94342 D63 -2.75788 0.00000 -0.00069 0.00210 0.00141 -2.75647 D64 1.36484 0.00007 -0.00118 0.00267 0.00150 1.36634 D65 -0.80305 0.00002 -0.00130 0.00253 0.00122 -0.80183 D66 -1.24060 -0.00006 -0.00830 -0.00973 -0.01805 -1.25865 D67 3.11430 0.00001 -0.00927 -0.00982 -0.01907 3.09522 D68 0.97214 -0.00000 -0.00895 -0.00950 -0.01845 0.95369 D69 2.64022 0.00010 0.00419 0.00074 0.00492 2.64513 D70 0.57318 0.00004 0.00584 0.00016 0.00599 0.57917 D71 -1.50829 -0.00001 0.00605 0.00062 0.00667 -1.50162 D72 -1.51831 0.00013 0.00361 0.00123 0.00484 -1.51346 D73 2.69784 0.00006 0.00527 0.00066 0.00592 2.70376 D74 0.61637 0.00002 0.00547 0.00112 0.00659 0.62296 D75 0.68037 0.00005 0.00516 -0.00041 0.00475 0.68512 D76 -1.38666 -0.00002 0.00681 -0.00098 0.00582 -1.38084 D77 2.81505 -0.00006 0.00701 -0.00052 0.00650 2.82155 D78 3.12010 -0.00010 0.00913 0.00430 0.01342 3.13351 D79 1.11244 -0.00011 0.00979 0.00386 0.01367 1.12610 D80 -1.04071 -0.00002 0.00855 0.00532 0.01386 -1.02685 D81 -2.45266 -0.00003 -0.01079 -0.00504 -0.01581 -2.46847 D82 0.83289 -0.00004 -0.00692 -0.00569 -0.01260 0.82029 D83 -0.39926 -0.00002 -0.01217 -0.00485 -0.01704 -0.41630 D84 2.88629 -0.00003 -0.00830 -0.00551 -0.01382 2.87247 D85 1.68920 0.00010 -0.01234 -0.00485 -0.01719 1.67201 D86 -1.30843 0.00009 -0.00847 -0.00550 -0.01398 -1.32241 D87 -0.24273 -0.00003 -0.00949 -0.00194 -0.01142 -0.25415 D88 -2.37453 0.00014 -0.00984 -0.00181 -0.01165 -2.38617 D89 1.83323 0.00001 -0.00984 -0.00215 -0.01200 1.82123 D90 -0.46516 -0.00013 0.01377 0.00623 0.02000 -0.44516 D91 -2.76925 -0.00019 0.01122 0.00530 0.01652 -2.75273 D92 1.41484 0.00004 0.01319 0.00766 0.02085 1.43568 D93 2.72635 0.00006 -0.02352 0.00084 -0.02268 2.70366 D94 -1.29322 0.00028 -0.02220 0.00298 -0.01922 -1.31244 D95 0.83174 -0.00017 -0.02288 0.00053 -0.02235 0.80938 D96 -1.30282 0.00002 -0.01311 0.00023 -0.01289 -1.31571 D97 2.70260 -0.00021 -0.01313 0.00075 -0.01237 2.69023 D98 0.81333 -0.00053 -0.01525 0.00060 -0.01465 0.79867 D99 2.74626 0.00029 -0.03398 -0.03305 -0.06703 2.67922 D100 0.44986 -0.00010 -0.03364 -0.03237 -0.06600 0.38386 D101 -1.64716 -0.00049 -0.03280 -0.03492 -0.06772 -1.71488 D102 3.14009 -0.00022 0.00784 0.00177 0.00961 -3.13348 D103 -1.26431 -0.00003 0.00699 0.00196 0.00896 -1.25535 D104 0.97243 -0.00031 0.00870 0.00114 0.00984 0.98227 D105 -1.27262 0.00024 -0.00223 -0.00185 -0.00408 -1.27671 D106 0.96222 -0.00009 -0.00395 -0.00318 -0.00712 0.95509 D107 -3.12272 0.00011 -0.00425 -0.00264 -0.00688 -3.12960 Item Value Threshold Converged? Maximum Force 0.001746 0.002500 YES RMS Force 0.000219 0.001667 YES Maximum Displacement 0.278302 0.010000 NO RMS Displacement 0.066089 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363932 0.000000 3 C 6.948334 4.448889 0.000000 4 C 2.669713 2.121848 5.933437 0.000000 5 C 2.306700 3.518038 7.176655 1.410722 0.000000 6 C 2.225708 2.205763 5.167590 1.397398 2.383473 7 C 6.472783 4.089038 1.522824 5.608999 6.900460 8 C 5.932829 4.701399 2.571237 5.740915 6.871643 9 C 4.398690 3.771383 3.212537 4.388523 5.420572 10 C 4.420409 2.551911 3.366876 3.638404 4.885013 11 N 3.538226 4.282614 8.159696 2.418111 1.351810 12 N 1.337498 4.437735 7.607030 2.378061 1.348201 13 N 1.339041 3.527400 5.757112 2.444062 2.815098 14 N 4.030433 1.311280 5.567681 1.381589 2.556228 15 N 3.566913 1.387478 4.081644 2.206174 3.523753 16 O 6.466681 5.418413 3.763229 6.446047 7.556794 17 O 3.992206 4.643501 4.544556 4.758990 5.536903 18 O 11.653904 8.679901 5.923684 10.085773 11.115771 19 O 9.617330 7.035522 5.103031 8.098843 8.974974 20 O 8.826120 4.875556 3.800967 6.745681 8.007293 21 O 10.673615 7.153720 5.687844 8.661829 9.713983 22 O 7.249212 4.292900 3.060638 5.566458 6.632996 23 O 5.694501 2.786508 2.427769 4.469906 5.828853 24 O 7.814405 4.565929 1.449998 6.344399 7.654120 25 O 9.512526 6.352672 3.490397 7.927082 9.087779 26 P 10.322264 7.194651 4.985213 8.603767 9.641479 27 P 8.128409 4.727535 2.643945 6.387765 7.604348 28 H 1.087679 5.398310 7.614275 3.757138 3.270375 29 H 5.423666 1.080112 4.125517 3.177086 4.551203 30 H 7.689052 5.521152 1.095419 6.906076 8.096711 31 H 6.237807 4.049564 1.092815 5.269885 6.422069 32 H 7.427114 4.811035 2.140956 6.489372 7.819707 33 H 6.415599 5.526246 2.681424 6.435279 7.482717 34 H 4.243577 3.711372 2.971680 4.170760 5.133991 35 H 4.637876 3.097722 4.241459 4.051896 5.224240 36 H 3.836611 5.263902 9.006726 3.316431 2.038171 37 H 4.348354 4.091205 8.075919 2.625335 2.047812 38 H 7.422011 6.156132 3.903915 7.326504 8.473817 39 H 3.017768 4.362646 5.064559 4.074162 4.694448 40 H 11.611219 8.951999 5.986195 10.230524 11.206458 41 H 8.638888 6.110144 4.500326 7.114046 7.988386 42 H 9.531694 5.613221 4.623569 7.381937 8.575208 6 7 8 9 10 6 C 0.000000 7 C 4.655138 0.000000 8 C 4.529899 1.544065 0.000000 9 C 3.099420 2.385333 1.535972 0.000000 10 C 2.547738 2.344398 2.373791 1.548498 0.000000 11 N 3.646251 7.987853 8.099951 6.690419 6.051257 12 N 2.682587 7.255199 6.935180 5.409057 5.186979 13 N 1.346144 5.172320 4.632507 3.102485 3.112958 14 N 2.294409 5.336319 5.835256 4.722494 3.664928 15 N 1.379706 3.478732 3.674364 2.522851 1.466046 16 O 5.178043 2.443588 1.415555 2.388104 2.910555 17 O 3.364534 3.643937 2.437023 1.389806 2.488474 18 O 9.966592 7.341609 8.445749 8.958119 8.949787 19 O 8.115860 6.550672 7.520876 7.627410 7.632228 20 O 6.730717 4.564775 6.042444 6.303057 5.585566 21 O 8.812319 6.885352 8.217383 8.469260 8.037662 22 O 5.498758 4.237793 5.289432 5.188205 4.940183 23 O 3.654163 1.438492 2.381800 2.376148 1.417702 24 O 5.832257 2.400603 3.807849 4.396541 4.111052 25 O 7.678214 4.842083 6.055944 6.564802 6.443471 26 P 8.577039 6.360966 7.546719 7.879223 7.713526 27 P 6.183683 3.797975 5.115845 5.393473 5.032744 28 H 3.213540 7.108826 6.364417 4.868113 5.137639 29 H 3.230214 3.819520 4.751834 4.146630 2.827194 30 H 6.066137 2.168241 2.829815 3.766310 4.228788 31 H 4.573459 2.176682 2.870217 3.011848 3.280704 32 H 5.567182 1.096468 2.186840 3.303792 3.115695 33 H 5.225881 2.214941 1.099470 2.191577 3.345911 34 H 3.021642 2.697867 2.145558 1.104532 2.151180 35 H 2.963267 2.973310 2.824826 2.178994 1.096750 36 H 4.420386 8.860180 8.878874 7.426101 6.906542 37 H 3.998025 7.986954 8.288876 6.971229 6.188722 38 H 6.090868 2.701134 1.950196 3.236976 3.731563 39 H 2.702310 4.271721 3.265183 1.909165 2.668450 40 H 10.050150 7.462603 8.425995 8.931956 9.085266 41 H 7.141377 5.891421 6.828489 6.802670 6.775378 42 H 7.485602 5.506210 6.962335 7.198691 6.511709 11 12 13 14 15 11 N 0.000000 12 N 2.323844 0.000000 13 N 4.166020 2.410626 0.000000 14 N 3.066897 3.717783 3.589399 0.000000 15 N 4.623876 4.040294 2.458817 2.261485 0.000000 16 O 8.814815 7.546279 5.164488 6.574361 4.354329 17 O 6.878303 5.206545 2.815328 5.404723 3.266907 18 O 11.568225 11.854261 10.787712 9.318310 9.056211 19 O 9.359293 9.695430 8.917010 7.452492 7.432703 20 O 8.478104 8.961095 7.849017 5.675347 5.575892 21 O 9.985205 10.669854 9.863556 7.658097 7.873669 22 O 7.188561 7.400880 6.419646 4.878644 4.688020 23 O 6.856412 6.330709 4.423809 4.079424 2.329457 24 O 8.474719 8.297983 6.660029 5.669017 4.621531 25 O 9.690556 9.813952 8.530150 7.164517 6.650793 26 P 10.054710 10.449491 9.483104 7.780973 7.677475 27 P 8.221614 8.390585 7.137152 5.570052 5.114568 28 H 4.380354 2.057615 2.060178 5.117152 4.486752 29 H 5.196636 5.514484 4.511383 2.130434 2.147548 30 H 9.111163 8.428498 6.505309 6.620152 5.058107 31 H 7.383419 6.832386 5.146719 5.009416 3.672207 32 H 8.880144 8.212134 6.106730 6.106196 4.323138 33 H 8.715787 7.455474 5.191449 6.596556 4.502259 34 H 6.353968 5.150265 3.078111 4.524505 2.604142 35 H 6.391585 5.450928 3.367828 4.135533 2.098531 36 H 1.008931 2.506897 4.712460 4.066818 5.510157 37 H 1.008752 3.235210 4.768861 2.787720 4.725674 38 H 9.714538 8.495284 6.118038 7.363499 5.188300 39 H 6.045461 4.260238 1.903287 4.912044 2.989501 40 H 11.701444 11.855671 10.773157 9.577008 9.213667 41 H 8.398645 8.708385 7.952178 6.501116 6.498160 42 H 8.931575 9.577741 8.623567 6.271785 6.401863 16 17 18 19 20 16 O 0.000000 17 O 2.699028 0.000000 18 O 9.589733 10.266603 0.000000 19 O 8.831603 8.877372 2.501375 0.000000 20 O 6.959970 7.679478 4.594654 4.129904 0.000000 21 O 9.318233 9.836041 2.601404 2.660601 2.862605 22 O 6.560903 6.490684 4.521852 2.792523 2.654071 23 O 3.044420 3.606728 7.866512 6.818429 4.369412 24 O 4.802192 5.771915 5.106674 4.566442 2.456142 25 O 7.174343 7.917713 2.565420 2.552328 2.553137 26 P 8.727636 9.216694 1.593295 1.599413 3.254510 27 P 6.234993 6.774242 4.078303 3.228477 1.588539 28 H 6.809160 4.184767 12.412220 10.377962 9.767452 29 H 5.442793 5.193931 8.089690 6.669764 3.990328 30 H 3.950320 4.964693 5.740539 5.209035 4.450453 31 H 4.226113 4.322315 5.959890 4.697628 4.008707 32 H 2.545658 4.420464 7.475650 7.030956 4.650979 33 H 2.085920 2.877766 8.218588 7.358594 6.436597 34 H 3.319446 2.076642 8.333239 6.819592 6.026182 35 H 2.810872 2.624432 9.890336 8.670637 6.325364 36 H 9.592823 7.496803 12.315978 10.033975 9.406206 37 H 9.048299 7.335865 11.114464 8.941853 7.948569 38 H 0.969560 3.607325 9.484863 8.974672 7.081085 39 H 3.616812 0.987071 10.607815 9.025627 7.923007 40 H 9.615252 10.186190 0.972614 2.474917 5.227809 41 H 8.161068 8.040082 3.336512 0.991711 3.769938 42 H 7.918662 8.575677 4.110180 3.799754 0.987149 21 22 23 24 25 21 O 0.000000 22 O 3.551389 0.000000 23 O 6.936723 4.177785 0.000000 24 O 4.535336 2.626210 2.857609 0.000000 25 O 2.557255 2.547011 5.311224 2.552082 0.000000 26 P 1.480407 3.089944 6.664450 4.072991 1.653332 27 P 3.117748 1.490705 3.923478 1.583141 1.644502 28 H 11.578007 8.098065 6.467190 8.597355 10.300940 29 H 6.448755 3.940653 2.512974 3.936108 5.732168 30 H 5.982544 3.688620 3.380284 2.063438 3.537721 31 H 5.657470 2.521181 2.676496 2.086702 3.642901 32 H 7.056468 4.875886 2.053394 2.569156 5.008487 33 H 8.322209 5.434639 3.311262 4.062272 5.999866 34 H 7.919141 4.495846 2.755811 4.196332 6.059000 35 H 8.917268 5.961610 2.070591 4.913904 7.350696 36 H 10.788072 7.992215 7.775638 9.378341 10.520588 37 H 9.376885 6.828997 6.807960 8.219864 9.303368 38 H 9.378142 6.875204 3.572997 4.852874 7.141912 39 H 10.034420 6.593391 3.968646 6.221553 8.285065 40 H 3.404399 4.706824 8.087575 5.385376 2.936754 41 H 2.988493 1.936632 6.048102 4.070774 2.584607 42 H 2.022660 2.984026 5.333550 3.293180 2.591003 26 27 28 29 30 26 P 0.000000 27 P 2.758889 0.000000 28 H 11.140278 8.981993 0.000000 29 H 6.606966 4.088844 6.441639 0.000000 30 H 5.076388 3.194083 8.257955 5.220537 0.000000 31 H 4.908317 2.683024 6.911327 3.925786 1.789233 32 H 6.604320 4.120506 8.057029 4.366301 2.513492 33 H 7.475149 5.309565 6.743358 5.598599 2.538459 34 H 7.247836 4.943126 4.747628 4.146278 3.517355 35 H 8.664695 5.937905 5.280819 3.350222 5.038259 36 H 10.825464 9.096097 4.487692 6.194402 9.921759 37 H 9.570174 7.834373 5.267888 4.863936 9.065516 38 H 8.751270 6.374470 7.755630 6.053959 3.882170 39 H 9.472686 7.052729 3.210808 5.087573 5.594543 40 H 2.159919 4.448981 12.307315 8.454573 5.685608 41 H 2.136249 2.734764 9.415124 5.813248 4.757291 42 H 2.775677 2.127903 10.485950 4.756801 5.180152 31 32 33 34 35 31 H 0.000000 32 H 3.062710 0.000000 33 H 2.916827 2.786769 0.000000 34 H 2.421586 3.759249 2.411763 0.000000 35 H 4.306140 3.466656 3.878898 3.047532 0.000000 36 H 8.183939 9.781831 9.441595 7.053951 7.232674 37 H 7.328350 8.833608 8.933843 6.613604 6.576998 38 H 4.553048 2.460843 2.303071 4.053752 3.654408 39 H 4.671904 5.128241 3.722552 2.289502 2.821864 40 H 5.943282 7.668519 8.082609 8.243747 10.061205 41 H 3.963144 6.473502 6.734918 5.973108 7.826753 42 H 4.750526 5.596785 7.294198 6.843791 7.274799 36 37 38 39 40 36 H 0.000000 37 H 1.744981 0.000000 38 H 10.509631 9.907293 0.000000 39 H 6.609135 6.579547 4.551428 0.000000 40 H 12.406344 11.311956 9.511136 10.531651 0.000000 41 H 9.083514 8.007265 8.388827 8.135508 3.341993 42 H 9.829937 8.332163 8.023295 8.786242 4.845443 41 42 41 H 0.000000 42 H 3.613288 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.237960 -0.940937 -1.308520 2 6 0 1.873758 -0.936087 1.471052 3 6 0 -1.016793 1.923922 -0.333850 4 6 0 3.457003 -1.896931 0.435507 5 6 0 4.424071 -2.751697 -0.133958 6 6 0 3.499719 -0.560783 0.028559 7 6 0 0.109657 2.603751 0.432919 8 6 0 1.159881 3.285798 -0.470397 9 6 0 2.169166 2.147206 -0.680545 10 6 0 2.150898 1.487018 0.720049 11 7 0 4.503254 -4.062673 0.186141 12 7 0 5.310879 -2.243350 -1.013048 13 7 0 4.375154 -0.028155 -0.844381 14 7 0 2.432606 -2.114675 1.336611 15 7 0 2.461838 0.054499 0.697751 16 8 0 1.821041 4.334109 0.213493 17 8 0 3.408448 2.602108 -1.115065 18 8 0 -6.402443 -0.422643 -1.094401 19 8 0 -4.340926 -1.683094 -1.741151 20 8 0 -2.952463 -0.427564 1.940142 21 8 0 -5.197181 -1.769755 0.776410 22 8 0 -1.961042 -0.984772 -0.457919 23 8 0 0.830550 1.635024 1.214673 24 8 0 -1.958447 1.402086 0.637472 25 8 0 -4.122513 0.336946 -0.196448 26 15 0 -5.050859 -1.001341 -0.480466 27 15 0 -2.645743 -0.010127 0.438435 28 1 0 5.974119 -0.577116 -2.021787 29 1 0 1.024744 -0.709177 2.099008 30 1 0 -1.553539 2.647074 -0.957467 31 1 0 -0.643712 1.106436 -0.955759 32 1 0 -0.329791 3.327027 1.130055 33 1 0 0.739030 3.631353 -1.425545 34 1 0 1.717600 1.427390 -1.386197 35 1 0 2.862328 1.998243 1.379879 36 1 0 5.140211 -4.649692 -0.331195 37 1 0 3.778277 -4.483843 0.747038 38 1 0 1.199850 5.072105 0.311123 39 1 0 3.970196 1.795757 -1.207503 40 1 0 -6.328567 -0.240533 -2.046953 41 1 0 -3.362432 -1.708378 -1.581771 42 1 0 -3.717508 -1.051255 1.953474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2569204 0.0861446 0.0710301 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3092.5653880461 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95908713 A.U. after 12 cycles Convg = 0.7059D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003668323 RMS 0.000306439 Step number 43 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 2.02D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00023 0.00258 0.00318 0.00459 0.00549 Eigenvalues --- 0.00738 0.01012 0.01396 0.01782 0.02108 Eigenvalues --- 0.02191 0.02234 0.02267 0.02348 0.02381 Eigenvalues --- 0.02704 0.02895 0.02941 0.03073 0.03301 Eigenvalues --- 0.03570 0.04098 0.04224 0.04520 0.05145 Eigenvalues --- 0.05271 0.05395 0.05434 0.05540 0.05601 Eigenvalues --- 0.05729 0.05987 0.06155 0.06503 0.07053 Eigenvalues --- 0.07364 0.07685 0.09172 0.10001 0.10815 Eigenvalues --- 0.11681 0.13648 0.13817 0.13862 0.14457 Eigenvalues --- 0.14922 0.15215 0.15901 0.15989 0.15999 Eigenvalues --- 0.16003 0.16010 0.16094 0.16122 0.16270 Eigenvalues --- 0.16630 0.17093 0.17567 0.18895 0.19198 Eigenvalues --- 0.20151 0.20338 0.21855 0.22465 0.22962 Eigenvalues --- 0.23482 0.23964 0.24356 0.24577 0.24985 Eigenvalues --- 0.25025 0.25225 0.25964 0.26176 0.26503 Eigenvalues --- 0.28212 0.28308 0.30663 0.33988 0.34044 Eigenvalues --- 0.34192 0.34233 0.34305 0.34322 0.37156 Eigenvalues --- 0.38815 0.39278 0.39761 0.41131 0.41827 Eigenvalues --- 0.43218 0.44080 0.44626 0.45193 0.48295 Eigenvalues --- 0.50026 0.50848 0.51060 0.51196 0.51960 Eigenvalues --- 0.52774 0.53531 0.54673 0.55545 0.57156 Eigenvalues --- 0.61139 0.62070 0.62979 0.65171 0.73332 Eigenvalues --- 0.76423 0.77198 0.80815 0.89701 0.94087 Eigenvalues --- 0.98499 0.99426 0.99660 1.01187 1.45002 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.574 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62846 -0.62846 Cosine: 0.993 > 0.970 Length: 1.212 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.15707778 RMS(Int)= 0.00387742 Iteration 2 RMS(Cart)= 0.00989352 RMS(Int)= 0.00002307 Iteration 3 RMS(Cart)= 0.00003813 RMS(Int)= 0.00001214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52750 0.00009 -0.00001 0.00005 0.00004 2.52754 R2 2.53042 0.00003 -0.00007 -0.00017 -0.00024 2.53018 R3 2.05542 -0.00007 0.00006 0.00012 0.00019 2.05560 R4 2.47796 0.00005 -0.00019 -0.00039 -0.00058 2.47738 R5 2.62195 -0.00002 0.00024 0.00049 0.00073 2.62268 R6 2.04112 -0.00007 0.00007 0.00012 0.00020 2.04131 R7 2.87772 0.00011 -0.00023 -0.00025 -0.00048 2.87724 R8 2.74010 -0.00031 0.00013 -0.00012 0.00001 2.74011 R9 2.07004 -0.00003 -0.00013 -0.00040 -0.00053 2.06951 R10 2.06512 0.00002 -0.00009 -0.00013 -0.00022 2.06490 R11 2.66588 -0.00002 -0.00006 -0.00017 -0.00023 2.66565 R12 2.64070 -0.00004 -0.00001 -0.00008 -0.00009 2.64061 R13 2.61083 0.00008 0.00002 0.00012 0.00013 2.61096 R14 2.55455 0.00017 -0.00000 0.00016 0.00015 2.55470 R15 2.54773 -0.00002 -0.00001 -0.00006 -0.00008 2.54765 R16 2.54384 -0.00011 0.00011 0.00014 0.00026 2.54410 R17 2.60727 -0.00018 0.00030 0.00057 0.00087 2.60814 R18 2.91786 0.00008 0.00033 0.00075 0.00108 2.91894 R19 2.71836 0.00008 -0.00012 -0.00023 -0.00036 2.71800 R20 2.07202 -0.00003 0.00002 0.00002 0.00003 2.07205 R21 2.90257 -0.00002 0.00032 0.00098 0.00131 2.90388 R22 2.67501 -0.00010 0.00006 0.00002 0.00008 2.67509 R23 2.07770 0.00002 -0.00002 0.00002 -0.00000 2.07769 R24 2.92624 -0.00022 -0.00024 -0.00056 -0.00079 2.92544 R25 2.62635 0.00009 0.00009 0.00066 0.00074 2.62710 R26 2.08726 -0.00005 -0.00023 -0.00068 -0.00091 2.08635 R27 2.77043 -0.00013 -0.00023 -0.00046 -0.00070 2.76973 R28 2.67907 0.00003 0.00017 0.00012 0.00028 2.67935 R29 2.07256 -0.00005 0.00012 0.00024 0.00036 2.07292 R30 1.90660 -0.00003 0.00001 0.00002 0.00003 1.90664 R31 1.90627 -0.00002 0.00003 0.00008 0.00010 1.90637 R32 1.83220 -0.00000 -0.00008 -0.00015 -0.00022 1.83198 R33 1.86529 -0.00018 0.00008 0.00007 0.00015 1.86544 R34 3.01089 -0.00082 0.00024 0.00019 0.00043 3.01132 R35 1.83797 -0.00022 0.00018 0.00039 0.00058 1.83855 R36 3.02245 -0.00043 -0.00079 -0.00173 -0.00252 3.01993 R37 1.87406 -0.00040 0.00076 0.00057 0.00134 1.87540 R38 3.00190 -0.00016 0.00105 0.00339 0.00444 3.00634 R39 1.86544 0.00061 -0.00004 0.00018 0.00014 1.86558 R40 2.79756 0.00067 -0.00019 -0.00035 -0.00054 2.79702 R41 2.81702 -0.00044 0.00086 0.00152 0.00238 2.81940 R42 2.99170 0.00030 -0.00030 0.00006 -0.00024 2.99147 R43 3.12434 -0.00015 0.00291 0.00703 0.00994 3.13428 R44 3.10766 0.00367 -0.00499 -0.01032 -0.01530 3.09236 A1 2.24253 0.00002 0.00002 0.00008 0.00009 2.24262 A2 2.01938 -0.00002 0.00000 -0.00005 -0.00004 2.01934 A3 2.02127 0.00000 -0.00002 -0.00003 -0.00005 2.02122 A4 1.98660 -0.00008 0.00012 0.00022 0.00034 1.98693 A5 2.19374 -0.00001 -0.00007 -0.00031 -0.00038 2.19336 A6 2.10273 0.00009 -0.00005 0.00007 0.00002 2.10276 A7 1.87942 -0.00012 0.00072 0.00144 0.00216 1.88158 A8 1.93306 0.00021 0.00046 0.00225 0.00271 1.93577 A9 1.94762 -0.00014 -0.00020 -0.00112 -0.00132 1.94630 A10 1.87626 0.00002 -0.00141 -0.00299 -0.00440 1.87185 A11 1.91104 0.00005 0.00032 0.00028 0.00061 1.91164 A12 1.91467 -0.00002 0.00006 0.00007 0.00013 1.91480 A13 2.02733 -0.00006 0.00024 0.00042 0.00066 2.02799 A14 2.31321 0.00008 -0.00037 -0.00070 -0.00107 2.31214 A15 1.94260 -0.00003 0.00013 0.00028 0.00041 1.94302 A16 2.13196 0.00003 -0.00015 -0.00034 -0.00049 2.13147 A17 2.07792 -0.00004 0.00006 0.00010 0.00017 2.07808 A18 2.07320 0.00002 0.00008 0.00023 0.00031 2.07352 A19 2.19821 0.00020 -0.00045 -0.00069 -0.00114 2.19707 A20 1.83606 0.00001 -0.00008 -0.00017 -0.00025 1.83581 A21 2.24886 -0.00022 0.00054 0.00087 0.00140 2.25026 A22 1.98860 0.00005 -0.00004 0.00020 0.00017 1.98877 A23 1.92165 -0.00014 -0.00145 -0.00412 -0.00556 1.91610 A24 1.89458 0.00003 0.00106 0.00284 0.00390 1.89847 A25 1.84891 0.00004 0.00064 0.00111 0.00170 1.85061 A26 1.93177 0.00001 -0.00071 -0.00076 -0.00147 1.93030 A27 1.87501 -0.00001 0.00048 0.00061 0.00111 1.87613 A28 1.77168 -0.00009 0.00038 0.00040 0.00074 1.77242 A29 1.94139 0.00004 -0.00002 0.00008 0.00007 1.94145 A30 1.96786 0.00003 -0.00018 -0.00067 -0.00083 1.96702 A31 1.88406 -0.00003 0.00037 0.00113 0.00151 1.88557 A32 1.94512 0.00005 -0.00052 -0.00088 -0.00139 1.94373 A33 1.94522 -0.00001 0.00001 0.00004 0.00004 1.94526 A34 1.75640 0.00010 -0.00015 -0.00020 -0.00039 1.75601 A35 1.96717 0.00002 0.00004 0.00036 0.00042 1.96759 A36 1.87744 0.00004 0.00018 0.00091 0.00109 1.87853 A37 2.01845 -0.00013 0.00002 -0.00068 -0.00065 2.01780 A38 1.87044 -0.00006 -0.00011 -0.00013 -0.00024 1.87020 A39 1.95856 0.00004 0.00001 -0.00016 -0.00016 1.95840 A40 1.98267 -0.00030 0.00067 0.00124 0.00193 1.98460 A41 1.85672 0.00004 -0.00068 -0.00127 -0.00199 1.85473 A42 1.91535 -0.00000 0.00005 -0.00016 -0.00011 1.91524 A43 1.88057 0.00019 -0.00050 -0.00048 -0.00096 1.87962 A44 1.90396 0.00005 0.00046 0.00057 0.00102 1.90498 A45 1.92364 0.00003 -0.00005 0.00004 -0.00001 1.92363 A46 2.07123 0.00001 -0.00009 -0.00027 -0.00036 2.07087 A47 2.08802 0.00000 -0.00025 -0.00074 -0.00100 2.08703 A48 2.08968 -0.00002 -0.00007 -0.00032 -0.00040 2.08928 A49 2.06616 0.00003 -0.00016 -0.00031 -0.00047 2.06569 A50 1.95422 -0.00015 0.00028 0.00039 0.00067 1.95489 A51 1.81441 -0.00001 -0.00004 -0.00009 -0.00013 1.81428 A52 1.84500 0.00010 -0.00014 -0.00025 -0.00038 1.84461 A53 2.21336 0.00049 -0.00156 -0.00253 -0.00409 2.20926 A54 2.21765 -0.00059 0.00150 0.00242 0.00392 2.22157 A55 1.88925 0.00003 -0.00010 0.00004 -0.00005 1.88919 A56 1.84353 0.00010 -0.00106 -0.00169 -0.00275 1.84077 A57 1.96162 0.00019 -0.00142 -0.00250 -0.00393 1.95769 A58 1.89879 -0.00030 0.00044 0.00025 0.00069 1.89948 A59 1.90544 -0.00018 -0.00207 -0.00440 -0.00647 1.89897 A60 1.92563 -0.00009 0.00008 0.00024 0.00019 1.92582 A61 2.11618 0.00005 0.00206 0.00422 0.00628 2.12246 A62 1.98200 0.00064 -0.00223 -0.00302 -0.00526 1.97675 A63 1.80044 0.00041 -0.00053 -0.00138 -0.00192 1.79852 A64 2.01731 -0.00019 0.00120 0.00298 0.00417 2.02148 A65 1.82194 -0.00017 -0.00025 -0.00060 -0.00085 1.82109 A66 2.08498 -0.00030 0.00131 0.00208 0.00339 2.08837 A67 1.80411 0.00018 0.00074 0.00144 0.00217 1.80628 A68 1.90689 0.00011 -0.00259 -0.00482 -0.00741 1.89948 A69 2.07751 0.00011 -0.00118 -0.00271 -0.00389 2.07362 A70 1.77152 0.00031 0.00164 0.00307 0.00471 1.77624 A71 1.82041 -0.00047 -0.00124 -0.00176 -0.00301 1.81740 A72 2.04814 -0.00044 -0.00069 -0.00186 -0.00255 2.04559 A73 1.89475 0.00032 0.00049 0.00221 0.00269 1.89744 A74 1.82361 0.00014 0.00116 0.00141 0.00257 1.82618 D1 -0.00439 0.00004 -0.00047 -0.00053 -0.00099 -0.00538 D2 3.14116 -0.00001 -0.00033 -0.00053 -0.00086 3.14029 D3 0.00213 -0.00000 -0.00010 -0.00054 -0.00065 0.00149 D4 3.13977 0.00004 -0.00023 -0.00054 -0.00077 3.13899 D5 0.01055 0.00004 -0.00001 0.00004 0.00003 0.01058 D6 3.13579 0.00002 -0.00050 -0.00083 -0.00134 3.13446 D7 -0.01476 -0.00002 -0.00031 -0.00032 -0.00063 -0.01538 D8 -3.03449 0.00000 0.00122 0.00242 0.00363 -3.03086 D9 -3.14094 -0.00000 0.00016 0.00050 0.00067 -3.14027 D10 0.12251 0.00002 0.00169 0.00324 0.00492 0.12743 D11 -3.08353 -0.00012 -0.00929 -0.03166 -0.04096 -3.12450 D12 1.12552 -0.00011 -0.00905 -0.03029 -0.03933 1.08619 D13 -0.92247 -0.00004 -0.00944 -0.03035 -0.03979 -0.96226 D14 -1.03657 -0.00005 -0.01030 -0.03317 -0.04349 -1.08005 D15 -3.11069 -0.00004 -0.01006 -0.03180 -0.04185 3.13064 D16 1.12450 0.00003 -0.01045 -0.03186 -0.04231 1.08219 D17 1.10196 -0.00002 -0.01003 -0.03227 -0.04231 1.05965 D18 -0.97217 -0.00001 -0.00979 -0.03089 -0.04067 -1.01285 D19 -3.02016 0.00006 -0.01018 -0.03096 -0.04113 -3.06130 D20 -2.44561 0.00066 0.04696 0.12623 0.17318 -2.27243 D21 1.75405 0.00046 0.04678 0.12442 0.17121 1.92526 D22 -0.32497 0.00044 0.04734 0.12592 0.17326 -0.15170 D23 3.12724 0.00000 -0.00009 -0.00032 -0.00041 3.12683 D24 0.00140 -0.00001 0.00027 -0.00004 0.00022 0.00162 D25 -0.02485 -0.00004 0.00017 -0.00006 0.00011 -0.02474 D26 3.13249 -0.00005 0.00053 0.00022 0.00075 3.13324 D27 -0.00386 0.00005 -0.00091 -0.00116 -0.00207 -0.00593 D28 3.12698 0.00000 -0.00031 -0.00025 -0.00056 3.12641 D29 -3.13715 0.00008 -0.00111 -0.00136 -0.00248 -3.13963 D30 -0.00631 0.00003 -0.00051 -0.00046 -0.00097 -0.00728 D31 -3.13383 -0.00001 0.00007 0.00001 0.00008 -3.13374 D32 -0.00235 -0.00004 0.00032 0.00026 0.00059 -0.00176 D33 3.01584 -0.00003 -0.00072 -0.00272 -0.00344 3.01240 D34 0.15305 0.00003 0.00090 0.00262 0.00352 0.15657 D35 -0.14145 -0.00001 -0.00108 -0.00300 -0.00407 -0.14553 D36 -3.00425 0.00004 0.00055 0.00234 0.00289 -3.00136 D37 0.00224 -0.00003 0.00035 0.00080 0.00114 0.00338 D38 -3.12414 -0.00004 0.00069 0.00107 0.00177 -3.12238 D39 0.00220 -0.00004 0.00081 0.00140 0.00222 0.00441 D40 -3.12607 0.00002 0.00007 0.00029 0.00036 -3.12571 D41 0.01190 -0.00001 0.00047 0.00045 0.00092 0.01281 D42 3.03123 0.00007 -0.00134 -0.00276 -0.00412 3.02711 D43 -3.14088 -0.00006 0.00109 0.00137 0.00247 -3.13841 D44 -0.12154 0.00002 -0.00072 -0.00184 -0.00257 -0.12411 D45 -1.57669 0.00005 -0.00346 -0.00422 -0.00768 -1.58438 D46 2.70609 0.00012 -0.00408 -0.00575 -0.00983 2.69626 D47 0.50621 0.00007 -0.00393 -0.00534 -0.00928 0.49694 D48 0.53841 -0.00006 -0.00486 -0.00848 -0.01334 0.52507 D49 -1.46199 0.00001 -0.00547 -0.01002 -0.01549 -1.47747 D50 2.62132 -0.00004 -0.00533 -0.00961 -0.01494 2.60638 D51 2.56565 -0.00004 -0.00429 -0.00752 -0.01181 2.55384 D52 0.56525 0.00003 -0.00490 -0.00906 -0.01396 0.55129 D53 -1.63463 -0.00002 -0.00475 -0.00864 -0.01341 -1.64803 D54 1.97612 0.00003 0.00706 0.01172 0.01879 1.99490 D55 -0.18165 0.00003 0.00756 0.01320 0.02076 -0.16089 D56 -2.24697 -0.00001 0.00782 0.01321 0.02104 -2.22593 D57 -0.65745 0.00002 0.00066 0.00104 0.00171 -0.65574 D58 -2.81783 0.00009 0.00071 0.00179 0.00251 -2.81532 D59 1.29719 0.00001 0.00054 0.00110 0.00164 1.29884 D60 1.38513 0.00001 0.00096 0.00176 0.00272 1.38785 D61 -0.77525 0.00009 0.00101 0.00252 0.00353 -0.77172 D62 -2.94342 -0.00000 0.00084 0.00183 0.00266 -2.94076 D63 -2.75647 0.00001 0.00089 0.00200 0.00291 -2.75356 D64 1.36634 0.00009 0.00094 0.00276 0.00371 1.37005 D65 -0.80183 -0.00000 0.00077 0.00207 0.00284 -0.79899 D66 -1.25865 -0.00003 -0.01135 -0.02155 -0.03292 -1.29157 D67 3.09522 0.00007 -0.01199 -0.02267 -0.03464 3.06059 D68 0.95369 0.00004 -0.01160 -0.02235 -0.03395 0.91975 D69 2.64513 0.00012 0.00309 0.00604 0.00912 2.65425 D70 0.57917 0.00004 0.00376 0.00675 0.01050 0.58968 D71 -1.50162 -0.00003 0.00419 0.00753 0.01172 -1.48991 D72 -1.51346 0.00015 0.00304 0.00599 0.00903 -1.50443 D73 2.70376 0.00007 0.00372 0.00671 0.01042 2.71418 D74 0.62296 0.00000 0.00414 0.00749 0.01163 0.63459 D75 0.68512 0.00005 0.00298 0.00517 0.00815 0.69328 D76 -1.38084 -0.00003 0.00366 0.00589 0.00954 -1.37130 D77 2.82155 -0.00009 0.00408 0.00666 0.01076 2.83230 D78 3.13351 -0.00018 0.00843 0.01421 0.02263 -3.12704 D79 1.12610 -0.00024 0.00859 0.01467 0.02327 1.14938 D80 -1.02685 -0.00008 0.00871 0.01554 0.02425 -1.00260 D81 -2.46847 -0.00004 -0.00994 -0.01694 -0.02686 -2.49533 D82 0.82029 -0.00009 -0.00792 -0.01334 -0.02124 0.79905 D83 -0.41630 -0.00004 -0.01071 -0.01811 -0.02883 -0.44513 D84 2.87247 -0.00009 -0.00869 -0.01451 -0.02321 2.84926 D85 1.67201 0.00013 -0.01080 -0.01802 -0.02882 1.64319 D86 -1.32241 0.00009 -0.00878 -0.01442 -0.02320 -1.34561 D87 -0.25415 -0.00002 -0.00718 -0.01267 -0.01985 -0.27400 D88 -2.38617 0.00021 -0.00732 -0.01316 -0.02048 -2.40666 D89 1.82123 0.00002 -0.00754 -0.01359 -0.02114 1.80009 D90 -0.44516 -0.00028 0.01257 0.01987 0.03245 -0.41271 D91 -2.75273 -0.00009 0.01038 0.01603 0.02641 -2.72633 D92 1.43568 0.00000 0.01310 0.02076 0.03386 1.46955 D93 2.70366 0.00039 -0.01426 -0.02066 -0.03492 2.66875 D94 -1.31244 0.00028 -0.01208 -0.01619 -0.02827 -1.34070 D95 0.80938 0.00039 -0.01405 -0.02003 -0.03408 0.77531 D96 -1.31571 -0.00018 -0.00810 -0.00690 -0.01500 -1.33071 D97 2.69023 0.00005 -0.00778 -0.00512 -0.01290 2.67733 D98 0.79867 -0.00006 -0.00921 -0.00714 -0.01634 0.78233 D99 2.67922 0.00002 -0.04213 -0.10591 -0.14804 2.53119 D100 0.38386 -0.00009 -0.04148 -0.10358 -0.14507 0.23879 D101 -1.71488 -0.00034 -0.04256 -0.10634 -0.14889 -1.86377 D102 -3.13348 -0.00034 0.00604 0.01005 0.01609 -3.11739 D103 -1.25535 0.00011 0.00563 0.00885 0.01448 -1.24087 D104 0.98227 -0.00008 0.00618 0.00949 0.01567 0.99794 D105 -1.27671 0.00044 -0.00257 -0.00982 -0.01239 -1.28910 D106 0.95509 0.00048 -0.00448 -0.01290 -0.01738 0.93771 D107 -3.12960 0.00022 -0.00433 -0.01303 -0.01735 3.13623 Item Value Threshold Converged? Maximum Force 0.003668 0.002500 NO RMS Force 0.000306 0.001667 YES Maximum Displacement 0.683804 0.010000 NO RMS Displacement 0.159697 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364341 0.000000 3 C 6.950860 4.484814 0.000000 4 C 2.669266 2.121558 5.956577 0.000000 5 C 2.306359 3.517452 7.196215 1.410601 0.000000 6 C 2.226219 2.206114 5.179905 1.397352 2.383823 7 C 6.472438 4.104078 1.522569 5.617043 6.906872 8 C 5.929671 4.710777 2.571651 5.744890 6.874552 9 C 4.394710 3.777847 3.219114 4.390621 5.422004 10 C 4.426191 2.549302 3.372400 3.638872 4.886833 11 N 3.538205 4.280945 8.184669 2.417750 1.351891 12 N 1.337518 4.437869 7.617494 2.378037 1.348159 13 N 1.338913 3.528199 5.758512 2.443430 2.814587 14 N 4.030265 1.310973 5.603374 1.381659 2.555577 15 N 3.568125 1.387862 4.099697 2.206292 3.524117 16 O 6.471296 5.420823 3.761531 6.448121 7.559524 17 O 3.989350 4.641331 4.551163 4.755338 5.534122 18 O 11.430917 8.378975 6.023566 9.755434 10.758689 19 O 9.311397 6.721078 5.148100 7.734074 8.583685 20 O 8.482251 4.494436 3.770689 6.370066 7.635082 21 O 10.250603 6.689013 5.715768 8.155493 9.181969 22 O 6.978215 4.071810 3.041754 5.309054 6.373015 23 O 5.692821 2.787102 2.422689 4.467619 5.826063 24 O 7.777969 4.555084 1.450003 6.319063 7.624523 25 O 9.356387 6.136219 3.571947 7.703210 8.855357 26 P 10.027470 6.851151 5.049305 8.227122 9.242706 27 P 7.919340 4.511481 2.648490 6.162300 7.377997 28 H 1.087778 5.398885 7.610270 3.756794 3.270207 29 H 5.424330 1.080217 4.170315 3.176860 4.550534 30 H 7.720857 5.564127 1.095139 6.948500 8.139735 31 H 6.243545 4.125040 1.092697 5.320667 6.464459 32 H 7.423859 4.816568 2.143622 6.490579 7.820165 33 H 6.405988 5.539059 2.678852 6.439529 7.484760 34 H 4.230599 3.728164 2.982534 4.177227 5.137253 35 H 4.662217 3.085315 4.238432 4.055749 5.233470 36 H 3.836853 5.262097 9.028095 3.315889 2.038044 37 H 4.347616 4.088076 8.104877 2.624123 2.047354 38 H 7.423242 6.175477 3.909074 7.337448 8.482042 39 H 3.014720 4.364157 5.067940 4.072515 4.692432 40 H 11.443204 8.703133 6.110452 9.951876 10.899819 41 H 8.321033 5.816758 4.498636 6.770166 7.625917 42 H 9.133149 5.169239 4.606567 6.929846 8.118554 6 7 8 9 10 6 C 0.000000 7 C 4.658613 0.000000 8 C 4.529904 1.544639 0.000000 9 C 3.097623 2.387035 1.536666 0.000000 10 C 2.550293 2.344524 2.373619 1.548078 0.000000 11 N 3.646360 7.996112 8.104550 6.693295 6.051630 12 N 2.683446 7.258168 6.935205 5.408169 5.191343 13 N 1.346279 5.171597 4.628716 3.097008 3.119324 14 N 2.294752 5.350271 5.844034 4.728557 3.663277 15 N 1.380166 3.485361 3.677277 2.523777 1.465677 16 O 5.180655 2.444160 1.415597 2.390023 2.913693 17 O 3.359734 3.645572 2.438270 1.390200 2.487933 18 O 9.732501 7.412672 8.584105 8.983278 8.852730 19 O 7.817427 6.537574 7.535083 7.543755 7.458643 20 O 6.376695 4.431859 5.902512 6.081524 5.286272 21 O 8.391156 6.823920 8.172444 8.303175 7.760061 22 O 5.235125 4.145270 5.175688 5.009977 4.730614 23 O 3.652233 1.438303 2.383644 2.374152 1.417851 24 O 5.802769 2.402294 3.810429 4.384129 4.089400 25 O 7.508676 4.884094 6.141117 6.567822 6.356675 26 P 8.278346 6.365963 7.588526 7.813260 7.541848 27 P 5.970401 3.738793 5.060868 5.277032 4.863132 28 H 3.214012 7.105766 6.358687 4.862145 5.144398 29 H 3.230730 3.839316 4.764494 4.155247 2.823168 30 H 6.100304 2.169754 2.851659 3.800907 4.247609 31 H 4.602364 2.175430 2.850648 3.008268 3.298069 32 H 5.565406 1.096484 2.186294 3.301702 3.109057 33 H 5.223355 2.214859 1.099467 2.191191 3.344654 34 H 3.018262 2.701123 2.146635 1.104051 2.150283 35 H 2.975816 2.963956 2.818124 2.178687 1.096941 36 H 4.420533 8.866919 8.882769 7.428626 6.907674 37 H 3.996953 7.996000 8.294322 6.974635 6.186565 38 H 6.098891 2.716954 1.950112 3.237562 3.745772 39 H 2.700486 4.274019 3.265095 1.907656 2.676215 40 H 9.869815 7.573560 8.615814 9.011894 9.042221 41 H 6.835207 5.826986 6.770496 6.661447 6.569908 42 H 7.079955 5.384741 6.836971 6.975260 6.196291 11 12 13 14 15 11 N 0.000000 12 N 2.324092 0.000000 13 N 4.165598 2.410584 0.000000 14 N 3.065188 3.717522 3.589488 0.000000 15 N 4.623594 4.041443 2.460179 2.261806 0.000000 16 O 8.816781 7.550409 5.169185 6.576415 4.356762 17 O 6.875816 5.204399 2.810996 5.402289 3.263114 18 O 11.139046 11.552400 10.610011 8.943444 8.848911 19 O 8.925007 9.335143 8.649883 7.075165 7.170717 20 O 8.103761 8.601071 7.516052 5.288273 5.227503 21 O 9.396389 10.181203 9.484702 7.118255 7.489512 22 O 6.945790 7.131941 6.154430 4.650213 4.445241 23 O 6.852894 6.328494 4.423004 4.078468 2.328462 24 O 8.447657 8.263320 6.626099 5.654599 4.598771 25 O 9.423418 9.614622 8.397865 6.911609 6.493014 26 P 9.603203 10.092637 9.227433 7.373164 7.407970 27 P 7.994270 8.170420 6.936550 5.346041 4.909137 28 H 4.380633 2.057687 2.060110 5.117088 4.488059 29 H 5.194574 5.514653 4.512603 2.130039 2.147997 30 H 9.158178 8.466767 6.534109 6.667417 5.090840 31 H 7.436780 6.854853 5.150286 5.084653 3.713954 32 H 8.881622 8.210844 6.103212 6.111385 4.322713 33 H 8.721333 7.451565 5.181119 6.608839 4.504765 34 H 6.361595 5.145476 3.062220 4.540711 2.608194 35 H 6.396063 5.469214 3.393313 4.127852 2.099092 36 H 1.008948 2.507205 4.712216 4.064891 5.509894 37 H 1.008807 3.234953 4.767517 2.784850 4.723886 38 H 9.724066 8.499530 6.120685 7.380406 5.201942 39 H 6.043640 4.257959 1.900176 4.912212 2.990584 40 H 11.320149 11.605840 10.651375 9.253618 9.059350 41 H 8.019475 8.359358 7.661473 6.164098 6.226316 42 H 8.454648 9.145706 8.247669 5.795296 6.013692 16 17 18 19 20 16 O 0.000000 17 O 2.700561 0.000000 18 O 9.745424 10.313834 0.000000 19 O 8.847439 8.796440 2.498602 0.000000 20 O 6.807172 7.444905 4.595690 4.121037 0.000000 21 O 9.267976 9.660797 2.604764 2.661813 2.857921 22 O 6.445370 6.304219 4.503129 2.765188 2.654150 23 O 3.055683 3.607321 7.768587 6.662885 4.097059 24 O 4.810130 5.761618 5.106871 4.551871 2.462590 25 O 7.264675 7.933477 2.568953 2.557656 2.545540 26 P 8.773686 9.156665 1.593520 1.598078 3.252073 27 P 6.179047 6.657196 4.070846 3.214204 1.590887 28 H 6.814312 4.182330 12.225239 10.093805 9.435173 29 H 5.445422 5.192921 7.787264 6.379826 3.606265 30 H 3.958500 5.002510 5.981837 5.377653 4.489939 31 H 4.209923 4.315312 6.002298 4.699503 3.971399 32 H 2.540908 4.417065 7.597305 7.061532 4.565396 33 H 2.085981 2.879585 8.448248 7.445062 6.356917 34 H 3.320795 2.076498 8.347068 6.734079 5.826961 35 H 2.806272 2.626864 9.790712 8.491721 6.005302 36 H 9.595731 7.495613 11.878759 9.591609 9.036664 37 H 9.048956 7.333081 10.639799 8.485575 7.574056 38 H 0.969444 3.599974 9.718424 9.052103 7.000812 39 H 3.624054 0.987150 10.582317 8.880886 7.653602 40 H 9.827618 10.295972 0.972918 2.460604 5.232388 41 H 8.101593 7.895001 3.328449 0.992418 3.761401 42 H 7.779204 8.336338 4.099865 3.791156 0.987220 21 22 23 24 25 21 O 0.000000 22 O 3.537499 0.000000 23 O 6.697334 3.998358 0.000000 24 O 4.534773 2.625128 2.830749 0.000000 25 O 2.554716 2.543722 5.218153 2.548049 0.000000 26 P 1.480121 3.073147 6.507653 4.071698 1.658592 27 P 3.111637 1.491964 3.761331 1.583015 1.636405 28 H 11.181891 7.828722 6.465679 8.558333 10.167245 29 H 5.998470 3.765860 2.515825 3.938364 5.511192 30 H 6.132910 3.736052 3.377654 2.059998 3.730833 31 H 5.647520 2.483865 2.686455 2.087050 3.682259 32 H 7.051521 4.824867 2.054059 2.592731 5.089260 33 H 8.363525 5.355051 3.309175 4.069302 6.150529 34 H 7.762648 4.318905 2.748334 4.180856 6.058190 35 H 8.619418 5.752214 2.070859 4.888836 7.259725 36 H 10.195860 7.747462 7.771294 9.347262 10.252798 37 H 8.754921 6.602630 6.802542 8.195199 9.011169 38 H 9.415476 6.804916 3.603371 4.885911 7.291403 39 H 9.790947 6.374313 3.972558 6.202403 8.251941 40 H 3.401689 4.686347 8.034823 5.394909 2.953807 41 H 3.002022 1.902764 5.866416 4.036751 2.575734 42 H 2.013012 2.984644 5.055803 3.293456 2.572417 26 27 28 29 30 26 P 0.000000 27 P 2.751784 0.000000 28 H 10.872946 8.780657 0.000000 29 H 6.272578 3.886861 6.442537 0.000000 30 H 5.269448 3.266995 8.285356 5.263310 0.000000 31 H 4.925769 2.670012 6.903021 4.015239 1.788991 32 H 6.659259 4.101964 8.052340 4.375487 2.502718 33 H 7.597897 5.297172 6.728726 5.616742 2.568456 34 H 7.180333 4.832205 4.728948 4.167488 3.563891 35 H 8.484769 5.763670 5.309548 3.329400 5.044098 36 H 10.369188 8.868713 4.488379 6.192111 9.967684 37 H 9.086389 7.607304 5.267528 4.860240 9.113338 38 H 8.871589 6.369669 7.752882 6.078310 3.884920 39 H 9.347520 6.905267 3.207274 5.090396 5.628294 40 H 2.157738 4.446615 12.176920 8.203451 5.956028 41 H 2.136032 2.711329 9.109920 5.554809 4.858549 42 H 2.765177 2.125550 10.104723 4.313738 5.249356 31 32 33 34 35 31 H 0.000000 32 H 3.065307 0.000000 33 H 2.878512 2.790627 0.000000 34 H 2.419465 3.761306 2.411061 0.000000 35 H 4.317031 3.445674 3.872990 3.047980 0.000000 36 H 8.230107 9.782513 9.445500 7.059209 7.240602 37 H 7.391817 8.835183 8.942017 6.624493 6.575182 38 H 4.536833 2.481826 2.291833 4.052362 3.661666 39 H 4.664299 5.127468 3.716899 2.278482 2.843471 40 H 6.004455 7.826945 8.364110 8.306634 10.021343 41 H 3.926634 6.450232 6.732796 5.831604 7.617254 42 H 4.718411 5.525398 7.239309 6.641531 6.934324 36 37 38 39 40 36 H 0.000000 37 H 1.744840 0.000000 38 H 10.517899 9.918522 0.000000 39 H 6.607832 6.577621 4.550352 0.000000 40 H 12.015233 10.883669 9.795227 10.566816 0.000000 41 H 8.699051 7.623382 8.381859 7.937736 3.320941 42 H 9.357640 7.843032 7.964056 8.499952 4.836610 41 42 41 H 0.000000 42 H 3.614758 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.092386 -1.126533 -1.258138 2 6 0 1.686334 -0.924421 1.463155 3 6 0 -0.992067 2.131578 -0.434367 4 6 0 3.230163 -1.974646 0.455866 5 6 0 4.156548 -2.884613 -0.095101 6 6 0 3.354717 -0.644205 0.047205 7 6 0 0.153000 2.723845 0.375728 8 6 0 1.274935 3.344618 -0.485557 9 6 0 2.218183 2.146025 -0.672642 10 6 0 2.108599 1.477047 0.719122 11 7 0 4.155628 -4.196816 0.230064 12 7 0 5.085643 -2.430373 -0.959960 13 7 0 4.275257 -0.165022 -0.810383 14 7 0 2.180620 -2.132430 1.340483 15 7 0 2.341138 0.030097 0.697460 16 8 0 1.975256 4.346111 0.228921 17 8 0 3.498951 2.525288 -1.057932 18 8 0 -6.323760 -0.618418 -0.976513 19 8 0 -4.190789 -1.696901 -1.704744 20 8 0 -2.741297 -0.275617 1.881600 21 8 0 -4.914175 -1.821594 0.853851 22 8 0 -1.842775 -0.785952 -0.563135 23 8 0 0.778514 1.693202 1.160089 24 8 0 -1.972640 1.611380 0.498575 25 8 0 -4.083020 0.358610 -0.186566 26 15 0 -4.899720 -1.066155 -0.418887 27 15 0 -2.554943 0.145991 0.358957 28 1 0 5.860486 -0.806867 -1.958920 29 1 0 0.840300 -0.649230 2.075825 30 1 0 -1.489147 2.903785 -1.030973 31 1 0 -0.646462 1.326710 -1.087614 32 1 0 -0.254452 3.466443 1.072011 33 1 0 0.909174 3.721147 -1.451617 34 1 0 1.748852 1.461595 -1.400798 35 1 0 2.818478 1.945214 1.412065 36 1 0 4.764581 -4.821317 -0.277037 37 1 0 3.396590 -4.573678 0.777355 38 1 0 1.409249 5.131201 0.284520 39 1 0 4.003657 1.682993 -1.159300 40 1 0 -6.311800 -0.471595 -1.938215 41 1 0 -3.207629 -1.604127 -1.606341 42 1 0 -3.460849 -0.949036 1.939532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2482008 0.0920792 0.0738317 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3114.8081267639 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95928955 A.U. after 12 cycles Convg = 0.7234D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007413960 RMS 0.000708175 Step number 44 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 4.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00002 0.00254 0.00330 0.00433 0.00547 Eigenvalues --- 0.00781 0.00887 0.01411 0.01743 0.02078 Eigenvalues --- 0.02109 0.02191 0.02234 0.02360 0.02378 Eigenvalues --- 0.02705 0.02873 0.02900 0.03072 0.03281 Eigenvalues --- 0.03570 0.04066 0.04211 0.04508 0.05142 Eigenvalues --- 0.05244 0.05372 0.05430 0.05537 0.05591 Eigenvalues --- 0.05667 0.05986 0.06151 0.06515 0.07160 Eigenvalues --- 0.07351 0.07707 0.09102 0.09928 0.10728 Eigenvalues --- 0.11707 0.13656 0.13767 0.13834 0.14451 Eigenvalues --- 0.14840 0.15193 0.15902 0.15988 0.15999 Eigenvalues --- 0.16003 0.16010 0.16107 0.16185 0.16236 Eigenvalues --- 0.16782 0.17080 0.17729 0.18891 0.19103 Eigenvalues --- 0.20077 0.20796 0.21837 0.22482 0.22508 Eigenvalues --- 0.23492 0.23959 0.24377 0.24562 0.25007 Eigenvalues --- 0.25024 0.25772 0.26018 0.26492 0.26944 Eigenvalues --- 0.28198 0.28402 0.30665 0.33982 0.34047 Eigenvalues --- 0.34189 0.34233 0.34305 0.34321 0.37323 Eigenvalues --- 0.38838 0.39298 0.39891 0.41316 0.43151 Eigenvalues --- 0.44031 0.44424 0.44680 0.45623 0.48457 Eigenvalues --- 0.50333 0.51039 0.51152 0.51595 0.52596 Eigenvalues --- 0.53027 0.53899 0.54896 0.55619 0.57468 Eigenvalues --- 0.61138 0.62268 0.64393 0.65198 0.74637 Eigenvalues --- 0.76399 0.77916 0.80932 0.90835 0.94961 Eigenvalues --- 0.98657 0.99418 0.99661 1.01574 3.41230 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.772 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.20018534 RMS(Int)= 0.01881131 Iteration 2 RMS(Cart)= 0.12749527 RMS(Int)= 0.00216965 Iteration 3 RMS(Cart)= 0.00687021 RMS(Int)= 0.00002782 Iteration 4 RMS(Cart)= 0.00002285 RMS(Int)= 0.00002655 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52754 0.00007 0.00000 0.00029 0.00029 2.52783 R2 2.53018 0.00008 0.00000 -0.00040 -0.00040 2.52978 R3 2.05560 -0.00013 0.00000 0.00026 0.00026 2.05586 R4 2.47738 0.00014 0.00000 -0.00095 -0.00095 2.47643 R5 2.62268 -0.00003 0.00000 0.00136 0.00136 2.62404 R6 2.04131 -0.00008 0.00000 0.00028 0.00028 2.04160 R7 2.87724 0.00029 0.00000 -0.00045 -0.00045 2.87679 R8 2.74011 -0.00052 0.00000 -0.00120 -0.00120 2.73891 R9 2.06951 -0.00012 0.00000 -0.00114 -0.00114 2.06838 R10 2.06490 0.00005 0.00000 -0.00014 -0.00014 2.06476 R11 2.66565 -0.00000 0.00000 -0.00045 -0.00045 2.66520 R12 2.64061 -0.00002 0.00000 -0.00042 -0.00042 2.64019 R13 2.61096 -0.00000 0.00000 0.00053 0.00053 2.61149 R14 2.55470 0.00026 0.00000 0.00071 0.00071 2.55542 R15 2.54765 -0.00002 0.00000 -0.00023 -0.00023 2.54742 R16 2.54410 -0.00023 0.00000 0.00032 0.00032 2.54442 R17 2.60814 -0.00043 0.00000 0.00125 0.00125 2.60939 R18 2.91894 -0.00005 0.00000 0.00227 0.00227 2.92121 R19 2.71800 0.00025 0.00000 -0.00096 -0.00098 2.71702 R20 2.07205 -0.00008 0.00000 -0.00002 -0.00002 2.07203 R21 2.90388 -0.00018 0.00000 0.00303 0.00305 2.90693 R22 2.67509 -0.00006 0.00000 -0.00040 -0.00040 2.67469 R23 2.07769 0.00002 0.00000 0.00016 0.00016 2.07785 R24 2.92544 -0.00026 0.00000 -0.00141 -0.00140 2.92405 R25 2.62710 0.00003 0.00000 0.00230 0.00230 2.62940 R26 2.08635 0.00010 0.00000 -0.00192 -0.00192 2.08444 R27 2.76973 -0.00021 0.00000 -0.00154 -0.00154 2.76819 R28 2.67935 -0.00001 0.00000 -0.00047 -0.00048 2.67887 R29 2.07292 -0.00012 0.00000 0.00072 0.00072 2.07364 R30 1.90664 -0.00005 0.00000 0.00004 0.00004 1.90668 R31 1.90637 -0.00004 0.00000 0.00022 0.00022 1.90659 R32 1.83198 0.00001 0.00000 -0.00036 -0.00036 1.83162 R33 1.86544 -0.00011 0.00000 -0.00012 -0.00012 1.86532 R34 3.01132 -0.00096 0.00000 -0.00108 -0.00108 3.01023 R35 1.83855 -0.00046 0.00000 0.00097 0.00097 1.83952 R36 3.01993 -0.00039 0.00000 -0.00523 -0.00523 3.01470 R37 1.87540 0.00013 0.00000 -0.00029 -0.00029 1.87511 R38 3.00634 -0.00044 0.00000 0.00899 0.00899 3.01533 R39 1.86558 0.00085 0.00000 0.00167 0.00167 1.86724 R40 2.79702 0.00090 0.00000 -0.00024 -0.00024 2.79678 R41 2.81940 -0.00071 0.00000 0.00337 0.00337 2.82278 R42 2.99147 0.00014 0.00000 0.00089 0.00089 2.99235 R43 3.13428 -0.00082 0.00000 0.01807 0.01807 3.15236 R44 3.09236 0.00741 0.00000 -0.02217 -0.02217 3.07019 A1 2.24262 0.00005 0.00000 0.00013 0.00013 2.24275 A2 2.01934 -0.00003 0.00000 -0.00019 -0.00019 2.01914 A3 2.02122 -0.00001 0.00000 0.00006 0.00006 2.02128 A4 1.98693 -0.00016 0.00000 0.00021 0.00021 1.98715 A5 2.19336 -0.00004 0.00000 -0.00094 -0.00094 2.19241 A6 2.10276 0.00020 0.00000 0.00067 0.00067 2.10343 A7 1.88158 -0.00014 0.00000 0.00465 0.00465 1.88624 A8 1.93577 0.00040 0.00000 0.00612 0.00613 1.94190 A9 1.94630 -0.00019 0.00000 -0.00375 -0.00375 1.94255 A10 1.87185 -0.00002 0.00000 -0.00838 -0.00839 1.86346 A11 1.91164 0.00001 0.00000 0.00124 0.00124 1.91288 A12 1.91480 -0.00006 0.00000 -0.00003 -0.00003 1.91477 A13 2.02799 -0.00008 0.00000 0.00085 0.00085 2.02884 A14 2.31214 0.00013 0.00000 -0.00133 -0.00133 2.31080 A15 1.94302 -0.00005 0.00000 0.00049 0.00049 1.94351 A16 2.13147 0.00004 0.00000 -0.00091 -0.00091 2.13056 A17 2.07808 -0.00005 0.00000 0.00023 0.00023 2.07831 A18 2.07352 0.00001 0.00000 0.00066 0.00066 2.07417 A19 2.19707 0.00026 0.00000 -0.00126 -0.00126 2.19581 A20 1.83581 0.00005 0.00000 -0.00026 -0.00026 1.83555 A21 2.25026 -0.00031 0.00000 0.00153 0.00153 2.25179 A22 1.98877 0.00010 0.00000 0.00041 0.00043 1.98921 A23 1.91610 -0.00027 0.00000 -0.01106 -0.01101 1.90509 A24 1.89847 0.00003 0.00000 0.00767 0.00765 1.90613 A25 1.85061 0.00007 0.00000 0.00314 0.00302 1.85363 A26 1.93030 0.00008 0.00000 -0.00190 -0.00189 1.92841 A27 1.87613 -0.00002 0.00000 0.00140 0.00144 1.87757 A28 1.77242 -0.00011 0.00000 0.00049 0.00039 1.77281 A29 1.94145 0.00012 0.00000 0.00077 0.00078 1.94224 A30 1.96702 -0.00000 0.00000 -0.00202 -0.00199 1.96504 A31 1.88557 -0.00009 0.00000 0.00297 0.00300 1.88857 A32 1.94373 0.00008 0.00000 -0.00211 -0.00208 1.94165 A33 1.94526 -0.00001 0.00000 0.00010 0.00009 1.94534 A34 1.75601 0.00023 0.00000 -0.00015 -0.00022 1.75579 A35 1.96759 -0.00015 0.00000 0.00070 0.00073 1.96832 A36 1.87853 0.00000 0.00000 0.00272 0.00272 1.88125 A37 2.01780 -0.00003 0.00000 -0.00237 -0.00233 2.01547 A38 1.87020 -0.00018 0.00000 -0.00003 -0.00003 1.87017 A39 1.95840 0.00013 0.00000 -0.00052 -0.00053 1.95787 A40 1.98460 -0.00024 0.00000 0.00284 0.00288 1.98748 A41 1.85473 -0.00001 0.00000 -0.00308 -0.00318 1.85155 A42 1.91524 -0.00003 0.00000 -0.00107 -0.00106 1.91419 A43 1.87962 0.00015 0.00000 -0.00054 -0.00049 1.87913 A44 1.90498 0.00008 0.00000 0.00113 0.00112 1.90610 A45 1.92363 0.00005 0.00000 0.00061 0.00062 1.92424 A46 2.07087 0.00001 0.00000 -0.00114 -0.00120 2.06967 A47 2.08703 0.00001 0.00000 -0.00261 -0.00268 2.08435 A48 2.08928 -0.00003 0.00000 -0.00153 -0.00160 2.08768 A49 2.06569 0.00002 0.00000 -0.00065 -0.00065 2.06504 A50 1.95489 -0.00019 0.00000 0.00069 0.00069 1.95558 A51 1.81428 -0.00000 0.00000 0.00001 0.00001 1.81429 A52 1.84461 0.00017 0.00000 -0.00045 -0.00046 1.84415 A53 2.20926 0.00071 0.00000 -0.00444 -0.00446 2.20481 A54 2.22157 -0.00086 0.00000 0.00384 0.00382 2.22539 A55 1.88919 0.00007 0.00000 -0.00009 -0.00009 1.88910 A56 1.84077 0.00055 0.00000 -0.00351 -0.00351 1.83727 A57 1.95769 0.00030 0.00000 -0.00482 -0.00482 1.95287 A58 1.89948 -0.00055 0.00000 0.00208 0.00208 1.90156 A59 1.89897 0.00101 0.00000 -0.01454 -0.01454 1.88443 A60 1.92582 -0.00013 0.00000 0.00043 0.00018 1.92600 A61 2.12246 -0.00062 0.00000 0.00858 0.00858 2.13105 A62 1.97675 0.00526 0.00000 -0.01272 -0.01272 1.96402 A63 1.79852 0.00102 0.00000 -0.00343 -0.00343 1.79509 A64 2.02148 -0.00090 0.00000 0.00760 0.00758 2.02906 A65 1.82109 -0.00100 0.00000 -0.00060 -0.00059 1.82050 A66 2.08837 -0.00058 0.00000 0.00483 0.00483 2.09320 A67 1.80628 0.00047 0.00000 0.00603 0.00603 1.81231 A68 1.89948 0.00101 0.00000 -0.01471 -0.01470 1.88479 A69 2.07362 -0.00018 0.00000 -0.00646 -0.00646 2.06716 A70 1.77624 0.00082 0.00000 0.01005 0.01006 1.78629 A71 1.81740 0.00050 0.00000 -0.00670 -0.00671 1.81069 A72 2.04559 -0.00089 0.00000 -0.00369 -0.00369 2.04190 A73 1.89744 0.00086 0.00000 0.00525 0.00524 1.90267 A74 1.82618 -0.00114 0.00000 0.00184 0.00185 1.82803 D1 -0.00538 0.00008 0.00000 -0.00100 -0.00100 -0.00638 D2 3.14029 -0.00001 0.00000 -0.00081 -0.00082 3.13948 D3 0.00149 -0.00002 0.00000 -0.00127 -0.00127 0.00022 D4 3.13899 0.00007 0.00000 -0.00145 -0.00145 3.13754 D5 0.01058 0.00001 0.00000 -0.00022 -0.00022 0.01037 D6 3.13446 -0.00004 0.00000 -0.00363 -0.00363 3.13082 D7 -0.01538 0.00004 0.00000 -0.00047 -0.00047 -0.01585 D8 -3.03086 0.00002 0.00000 0.00771 0.00768 -3.02318 D9 -3.14027 0.00009 0.00000 0.00276 0.00277 -3.13750 D10 0.12743 0.00007 0.00000 0.01094 0.01092 0.13836 D11 -3.12450 -0.00027 0.00000 -0.07977 -0.07981 3.07887 D12 1.08619 -0.00023 0.00000 -0.07625 -0.07623 1.00996 D13 -0.96226 -0.00008 0.00000 -0.07610 -0.07610 -1.03835 D14 -1.08005 -0.00015 0.00000 -0.08372 -0.08375 -1.16380 D15 3.13064 -0.00012 0.00000 -0.08020 -0.08017 3.05048 D16 1.08219 0.00004 0.00000 -0.08004 -0.08003 1.00216 D17 1.05965 -0.00008 0.00000 -0.08204 -0.08208 0.97757 D18 -1.01285 -0.00004 0.00000 -0.07852 -0.07850 -1.09134 D19 -3.06130 0.00012 0.00000 -0.07837 -0.07836 -3.13966 D20 -2.27243 0.00107 0.00000 0.33361 0.33360 -1.93883 D21 1.92526 0.00068 0.00000 0.32845 0.32846 2.25372 D22 -0.15170 0.00076 0.00000 0.33264 0.33264 0.18094 D23 3.12683 -0.00001 0.00000 -0.00227 -0.00227 3.12457 D24 0.00162 -0.00005 0.00000 -0.00061 -0.00061 0.00101 D25 -0.02474 -0.00007 0.00000 -0.00223 -0.00223 -0.02697 D26 3.13324 -0.00011 0.00000 -0.00058 -0.00058 3.13266 D27 -0.00593 0.00012 0.00000 -0.00190 -0.00190 -0.00784 D28 3.12641 0.00004 0.00000 -0.00112 -0.00111 3.12530 D29 -3.13963 0.00016 0.00000 -0.00191 -0.00192 -3.14154 D30 -0.00728 0.00008 0.00000 -0.00113 -0.00113 -0.00841 D31 -3.13374 0.00000 0.00000 0.00080 0.00080 -3.13294 D32 -0.00176 -0.00006 0.00000 0.00084 0.00084 -0.00092 D33 3.01240 -0.00002 0.00000 -0.01040 -0.01039 3.00201 D34 0.15657 0.00002 0.00000 0.01031 0.01030 0.16687 D35 -0.14553 0.00001 0.00000 -0.01205 -0.01205 -0.15757 D36 -3.00136 0.00006 0.00000 0.00866 0.00865 -2.99272 D37 0.00338 -0.00004 0.00000 0.00192 0.00192 0.00530 D38 -3.12238 -0.00007 0.00000 0.00353 0.00353 -3.11884 D39 0.00441 -0.00008 0.00000 0.00273 0.00273 0.00714 D40 -3.12571 0.00001 0.00000 0.00177 0.00177 -3.12394 D41 0.01281 -0.00007 0.00000 0.00092 0.00092 0.01374 D42 3.02711 0.00010 0.00000 -0.00813 -0.00815 3.01896 D43 -3.13841 -0.00015 0.00000 0.00172 0.00172 -3.13669 D44 -0.12411 0.00002 0.00000 -0.00733 -0.00735 -0.13146 D45 -1.58438 0.00012 0.00000 -0.01086 -0.01086 -1.59524 D46 2.69626 0.00023 0.00000 -0.01484 -0.01483 2.68143 D47 0.49694 0.00015 0.00000 -0.01401 -0.01402 0.48292 D48 0.52507 -0.00011 0.00000 -0.02226 -0.02226 0.50281 D49 -1.47747 0.00000 0.00000 -0.02624 -0.02623 -1.50370 D50 2.60638 -0.00008 0.00000 -0.02541 -0.02541 2.58097 D51 2.55384 -0.00005 0.00000 -0.01981 -0.01982 2.53402 D52 0.55129 0.00006 0.00000 -0.02379 -0.02379 0.52751 D53 -1.64803 -0.00002 0.00000 -0.02296 -0.02297 -1.67100 D54 1.99490 0.00005 0.00000 0.02938 0.02939 2.02429 D55 -0.16089 0.00004 0.00000 0.03338 0.03338 -0.12750 D56 -2.22593 -0.00008 0.00000 0.03328 0.03331 -2.19262 D57 -0.65574 0.00004 0.00000 0.00387 0.00390 -0.65184 D58 -2.81532 0.00001 0.00000 0.00644 0.00646 -2.80886 D59 1.29884 -0.00006 0.00000 0.00467 0.00467 1.30351 D60 1.38785 0.00009 0.00000 0.00615 0.00616 1.39401 D61 -0.77172 0.00005 0.00000 0.00872 0.00872 -0.76301 D62 -2.94076 -0.00001 0.00000 0.00694 0.00693 -2.93383 D63 -2.75356 0.00007 0.00000 0.00693 0.00696 -2.74660 D64 1.37005 0.00004 0.00000 0.00951 0.00952 1.37956 D65 -0.79899 -0.00003 0.00000 0.00773 0.00773 -0.79126 D66 -1.29157 0.00003 0.00000 -0.05508 -0.05512 -1.34670 D67 3.06059 0.00015 0.00000 -0.05764 -0.05760 3.00299 D68 0.91975 0.00011 0.00000 -0.05708 -0.05708 0.86267 D69 2.65425 0.00006 0.00000 0.01502 0.01500 2.66925 D70 0.58968 0.00001 0.00000 0.01609 0.01605 0.60573 D71 -1.48991 -0.00003 0.00000 0.01771 0.01770 -1.47221 D72 -1.50443 0.00001 0.00000 0.01455 0.01454 -1.48989 D73 2.71418 -0.00003 0.00000 0.01562 0.01560 2.72977 D74 0.63459 -0.00007 0.00000 0.01723 0.01724 0.65183 D75 0.69328 0.00002 0.00000 0.01211 0.01212 0.70539 D76 -1.37130 -0.00002 0.00000 0.01318 0.01317 -1.35813 D77 2.83230 -0.00006 0.00000 0.01480 0.01481 2.84712 D78 -3.12704 -0.00024 0.00000 0.02560 0.02558 -3.10146 D79 1.14938 -0.00041 0.00000 0.02692 0.02694 1.17632 D80 -1.00260 -0.00025 0.00000 0.02930 0.02930 -0.97330 D81 -2.49533 0.00005 0.00000 -0.03058 -0.03055 -2.52588 D82 0.79905 -0.00008 0.00000 -0.02018 -0.02015 0.77891 D83 -0.44513 -0.00000 0.00000 -0.03309 -0.03312 -0.47825 D84 2.84926 -0.00014 0.00000 -0.02268 -0.02272 2.82654 D85 1.64319 0.00019 0.00000 -0.03203 -0.03203 1.61116 D86 -1.34561 0.00006 0.00000 -0.02163 -0.02163 -1.36724 D87 -0.27400 0.00002 0.00000 -0.03141 -0.03139 -0.30539 D88 -2.40666 0.00022 0.00000 -0.03276 -0.03275 -2.43941 D89 1.80009 0.00001 0.00000 -0.03415 -0.03416 1.76593 D90 -0.41271 -0.00055 0.00000 0.03875 0.03875 -0.37396 D91 -2.72633 0.00003 0.00000 0.02945 0.02943 -2.69689 D92 1.46955 -0.00002 0.00000 0.04390 0.04391 1.51346 D93 2.66875 0.00094 0.00000 -0.05484 -0.05485 2.61390 D94 -1.34070 0.00020 0.00000 -0.04367 -0.04367 -1.38438 D95 0.77531 0.00154 0.00000 -0.05502 -0.05502 0.72029 D96 -1.33071 -0.00041 0.00000 -0.02819 -0.02822 -1.35893 D97 2.67733 0.00020 0.00000 -0.02741 -0.02742 2.64991 D98 0.78233 0.00100 0.00000 -0.03072 -0.03069 0.75164 D99 2.53119 -0.00042 0.00000 -0.25570 -0.25571 2.27548 D100 0.23879 -0.00024 0.00000 -0.25307 -0.25307 -0.01428 D101 -1.86377 0.00006 0.00000 -0.25891 -0.25890 -2.12268 D102 -3.11739 -0.00053 0.00000 0.02300 0.02301 -3.09438 D103 -1.24087 0.00040 0.00000 0.02116 0.02117 -1.21971 D104 0.99794 0.00058 0.00000 0.02228 0.02226 1.02020 D105 -1.28910 0.00099 0.00000 -0.02150 -0.02149 -1.31059 D106 0.93771 0.00159 0.00000 -0.03040 -0.03041 0.90730 D107 3.13623 0.00031 0.00000 -0.03073 -0.03072 3.10551 Item Value Threshold Converged? Maximum Force 0.007414 0.002500 NO RMS Force 0.000708 0.001667 YES Maximum Displacement 1.422612 0.010000 NO RMS Displacement 0.304879 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.365012 0.000000 3 C 6.966491 4.531306 0.000000 4 C 2.668600 2.121398 5.995318 0.000000 5 C 2.305935 3.516805 7.233299 1.410363 0.000000 6 C 2.226699 2.206833 5.204149 1.397128 2.384060 7 C 6.476579 4.124835 1.522331 5.631746 6.920411 8 C 5.928565 4.723838 2.572824 5.752598 6.881409 9 C 4.392174 3.785191 3.228665 4.394201 5.425334 10 C 4.431973 2.546350 3.378689 3.638639 4.888034 11 N 3.538582 4.278737 8.229471 2.417260 1.352268 12 N 1.337670 4.438166 7.644291 2.377884 1.348035 13 N 1.338700 3.529435 5.770384 2.442593 2.813945 14 N 4.030117 1.310470 5.654022 1.381939 2.554863 15 N 3.569520 1.388583 4.125426 2.206419 3.524488 16 O 6.474513 5.427849 3.759521 6.451713 7.562725 17 O 3.981818 4.635970 4.562049 4.746678 5.526179 18 O 10.869110 7.655057 6.178677 8.981681 9.939269 19 O 8.651696 5.990368 5.230867 6.925387 7.737435 20 O 7.905875 3.824803 3.698510 5.754944 7.046911 21 O 9.414063 5.727997 5.737316 7.153931 8.156616 22 O 6.498710 3.600780 3.033456 4.816507 5.897034 23 O 5.690328 2.788992 2.412677 4.465609 5.823325 24 O 7.713598 4.512540 1.449369 6.263460 7.565300 25 O 8.985991 5.620918 3.695318 7.194428 8.341179 26 P 9.388224 6.079177 5.144498 7.415888 8.404555 27 P 7.537964 4.070414 2.654670 5.738203 6.966899 28 H 1.087915 5.399829 7.618163 3.756268 3.269947 29 H 5.425419 1.080367 4.221693 3.176700 4.549642 30 H 7.791125 5.619528 1.094538 7.019091 8.216860 31 H 6.272737 4.242034 1.092623 5.413512 6.548744 32 H 7.419539 4.823085 2.149033 6.492681 7.821773 33 H 6.399770 5.554670 2.674943 6.448155 7.492098 34 H 4.222980 3.748337 3.000469 4.190041 5.147862 35 H 4.686555 3.071395 4.231528 4.057392 5.240530 36 H 3.837467 5.259103 9.067954 3.314644 2.037694 37 H 4.346122 4.082933 8.151479 2.621582 2.046236 38 H 7.419745 6.208862 3.919730 7.354345 8.493094 39 H 3.006769 4.362323 5.074877 4.065411 4.684783 40 H 10.950449 8.047317 6.306408 9.237942 10.133392 41 H 7.697697 5.166256 4.518438 6.051414 6.889208 42 H 8.439864 4.350923 4.557097 6.149290 7.356472 6 7 8 9 10 6 C 0.000000 7 C 4.666861 0.000000 8 C 4.532549 1.545838 0.000000 9 C 3.097005 2.389597 1.538281 0.000000 10 C 2.552556 2.344038 2.374068 1.547338 0.000000 11 N 3.646423 8.012576 8.113912 6.698491 6.051128 12 N 2.684368 7.267388 6.938559 5.409267 5.195551 13 N 1.346449 5.174327 4.626446 3.092637 3.125883 14 N 2.295179 5.371341 5.857041 4.735937 3.660876 15 N 1.380828 3.495453 3.682332 2.524845 1.464864 16 O 5.184412 2.445654 1.415388 2.393789 2.921059 17 O 3.350294 3.648315 2.441227 1.391419 2.486483 18 O 9.145300 7.450708 8.706048 8.883930 8.526657 19 O 7.150070 6.460470 7.485947 7.298140 7.033310 20 O 5.765518 4.131798 5.577150 5.637780 4.704390 21 O 7.536663 6.621639 7.969553 7.889108 7.138623 22 O 4.735680 3.967537 4.959440 4.670902 4.312832 23 O 3.649988 1.437786 2.386921 2.370525 1.417596 24 O 5.743729 2.405658 3.812966 4.354410 4.042808 25 O 7.100946 4.891042 6.204425 6.473436 6.094627 26 P 7.615239 6.295714 7.556510 7.578122 7.106636 27 P 5.562518 3.595207 4.918631 5.026165 4.507878 28 H 3.214542 7.106398 6.354339 4.857508 5.151474 29 H 3.231835 3.864298 4.781071 4.164671 2.819753 30 H 6.163053 2.173479 2.895492 3.862865 4.277936 31 H 4.661695 2.172495 2.812928 2.999417 3.326484 32 H 5.562852 1.096473 2.185972 3.298127 3.097416 33 H 5.223782 2.214581 1.099549 2.191183 3.342946 34 H 3.019910 2.707839 2.149349 1.103035 2.148877 35 H 2.987599 2.948475 2.808052 2.177544 1.097323 36 H 4.420218 8.880944 8.890658 7.432794 6.907696 37 H 3.994444 8.011886 8.303133 6.978488 6.182074 38 H 6.110248 2.744156 1.949731 3.237980 3.770005 39 H 2.693709 4.276977 3.265867 1.906233 2.684002 40 H 9.352179 7.678994 8.824935 8.997340 8.797718 41 H 6.204258 5.689575 6.634154 6.358491 6.130690 42 H 6.352236 5.099142 6.525941 6.513658 5.568553 11 12 13 14 15 11 N 0.000000 12 N 2.324762 0.000000 13 N 4.165335 2.410605 0.000000 14 N 3.062941 3.717257 3.589671 0.000000 15 N 4.623174 4.042815 2.461829 2.262158 0.000000 16 O 8.819457 7.553956 5.173145 6.581739 4.362445 17 O 6.868289 5.197459 2.801994 5.395521 3.255909 18 O 10.183667 10.842384 10.131153 8.075881 8.311515 19 O 7.994276 8.565979 8.058673 6.219479 6.564725 20 O 7.539011 8.022422 6.936019 4.656082 4.597746 21 O 8.284156 9.239369 8.711963 6.035501 6.685844 22 O 6.503234 6.654998 5.673452 4.183824 3.959071 23 O 6.849659 6.325981 4.421362 4.078546 2.327184 24 O 8.391605 8.199803 6.564714 5.609507 4.545137 25 O 8.849916 9.166717 8.065362 6.337093 6.097450 26 P 8.672275 9.341278 8.652442 6.485818 6.789295 27 P 7.588662 7.774685 6.559527 4.911560 4.495786 28 H 4.381356 2.057808 2.060074 5.117089 4.489661 29 H 5.191557 5.514947 4.514586 2.129201 2.149174 30 H 9.239198 8.543709 6.597202 6.734131 5.141406 31 H 7.538434 6.910836 5.172997 5.207619 3.784384 32 H 8.885148 8.209926 6.097861 6.118438 4.320859 33 H 8.733418 7.452565 5.173078 6.625383 4.508519 34 H 6.377658 5.147609 3.050541 4.562391 2.614230 35 H 6.397326 5.486543 3.419354 4.117561 2.099480 36 H 1.008969 2.507867 4.711924 4.061746 5.508961 37 H 1.008922 3.234191 4.765009 2.780173 4.720436 38 H 9.738058 8.502096 6.120122 7.408827 5.224542 39 H 6.036394 4.250541 1.891947 4.907688 2.988423 40 H 10.407749 10.953860 10.247668 8.446548 8.594467 41 H 7.248566 7.669554 7.082234 5.430141 5.646746 42 H 7.686021 8.419207 7.570543 4.963808 5.288781 16 17 18 19 20 16 O 0.000000 17 O 2.703060 0.000000 18 O 9.876229 10.227670 0.000000 19 O 8.782911 8.538245 2.492577 0.000000 20 O 6.434286 6.968456 4.592946 4.108298 0.000000 21 O 9.023356 9.206956 2.610322 2.662999 2.840584 22 O 6.212916 5.948310 4.470835 2.721481 2.654723 23 O 3.075241 3.607451 7.478841 6.301335 3.561931 24 O 4.825319 5.736375 5.106940 4.528259 2.476703 25 O 7.326308 7.849600 2.575565 2.569196 2.533291 26 P 8.727334 8.911993 1.592947 1.595311 3.245465 27 P 6.024258 6.400970 4.058041 3.192711 1.595642 28 H 6.817129 4.175954 11.733112 9.486526 8.874450 29 H 5.455064 5.190133 7.058293 5.688150 2.902034 30 H 3.979032 5.072826 6.387552 5.684935 4.511775 31 H 4.177421 4.300909 6.091103 4.744583 3.941681 32 H 2.534459 4.411436 7.725518 7.059371 4.318830 33 H 2.085921 2.885149 8.740907 7.539929 6.138671 34 H 3.323438 2.076397 8.249583 6.504967 5.454399 35 H 2.801919 2.628450 9.443989 8.044503 5.370059 36 H 9.598877 7.489257 10.913965 8.657322 8.488080 37 H 9.050008 7.323973 9.594435 7.500801 7.023935 38 H 0.969253 3.586697 10.003287 9.110985 6.743423 39 H 3.633030 0.987087 10.366600 8.507629 7.135831 40 H 10.057546 10.307752 0.973431 2.441070 5.234560 41 H 7.947851 7.574952 3.312484 0.992267 3.755162 42 H 7.413602 7.832300 4.071875 3.776244 0.988103 21 22 23 24 25 21 O 0.000000 22 O 3.504330 0.000000 23 O 6.171406 3.643838 0.000000 24 O 4.527976 2.624080 2.779241 0.000000 25 O 2.549149 2.540132 4.965941 2.540864 0.000000 26 P 1.479992 3.042005 6.128586 4.067779 1.668156 27 P 3.094089 1.493748 3.423924 1.583484 1.624673 28 H 10.396407 7.363190 6.463184 8.492623 9.842140 29 H 5.047127 3.358337 2.521285 3.908462 4.976010 30 H 6.352423 3.847164 3.370656 2.052813 4.045072 31 H 5.658873 2.488780 2.705942 2.087332 3.763835 32 H 6.928779 4.710407 2.054661 2.638959 5.165622 33 H 8.320200 5.214287 3.305339 4.078926 6.336549 34 H 7.400864 4.000609 2.737213 4.144588 5.971952 35 H 7.938443 5.330059 2.071366 4.840512 6.983548 36 H 9.095062 7.311728 7.766264 9.285282 9.684227 37 H 7.582579 6.180571 6.796058 8.139210 8.389341 38 H 9.325227 6.654759 3.653548 4.946897 7.468591 39 H 9.227685 5.964140 3.975007 6.160484 8.083484 40 H 3.399620 4.652976 7.814489 5.405135 2.978132 41 H 3.022267 1.854952 5.492317 3.984859 2.566251 42 H 1.985576 2.985172 4.502982 3.294395 2.536692 26 27 28 29 30 26 P 0.000000 27 P 2.738476 0.000000 28 H 10.289650 8.417070 0.000000 29 H 5.506754 3.450557 6.444025 0.000000 30 H 5.586181 3.386202 8.353686 5.306887 0.000000 31 H 4.982544 2.684032 6.911233 4.143937 1.788419 32 H 6.670748 4.021365 8.046082 4.386567 2.484729 33 H 7.718775 5.237310 6.716934 5.636945 2.629444 34 H 6.966749 4.607960 4.714672 4.190266 3.646504 35 H 8.019752 5.395512 5.339148 3.308680 5.053581 36 H 9.440703 8.469542 4.489641 6.188109 10.048736 37 H 8.090420 7.200988 5.266550 4.853998 9.188825 38 H 8.966085 6.305953 7.741564 6.122172 3.899987 39 H 8.990768 6.601895 3.200071 5.091172 5.693887 40 H 2.154375 4.440450 11.758402 7.545037 6.419079 41 H 2.134899 2.679514 8.524363 4.957558 5.067215 42 H 2.741319 2.120207 9.439191 3.464369 5.322586 31 32 33 34 35 31 H 0.000000 32 H 3.068397 0.000000 33 H 2.805944 2.797509 0.000000 34 H 2.415990 3.765865 2.410390 0.000000 35 H 4.333921 3.411357 3.864204 3.047916 0.000000 36 H 8.320919 9.784710 9.455001 7.071436 7.246123 37 H 7.504784 8.838076 8.954723 6.641219 6.569150 38 H 4.502266 2.519770 2.273285 4.049532 3.675886 39 H 4.653444 5.124062 3.712547 2.265209 2.868187 40 H 6.118548 8.023030 8.746970 8.280701 9.767864 41 H 3.923462 6.380675 6.711708 5.544980 7.162544 42 H 4.700985 5.297316 7.054350 6.252329 6.240957 36 37 38 39 40 36 H 0.000000 37 H 1.744146 0.000000 38 H 10.528750 9.935901 0.000000 39 H 6.600932 6.568849 4.544495 0.000000 40 H 11.087349 9.876513 10.174330 10.442128 0.000000 41 H 7.930812 6.829567 8.331043 7.523442 3.287455 42 H 8.610122 7.066416 7.728667 7.932685 4.811874 41 42 41 H 0.000000 42 H 3.622201 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.801866 -1.453979 -1.124202 2 6 0 1.281117 -0.915247 1.399174 3 6 0 -0.920313 2.488210 -0.626393 4 6 0 2.764420 -2.112661 0.468399 5 6 0 3.620822 -3.111321 -0.039909 6 6 0 3.050238 -0.799920 0.085011 7 6 0 0.228444 2.912194 0.278088 8 6 0 1.476607 3.412365 -0.484494 9 6 0 2.286509 2.113421 -0.636516 10 6 0 1.992654 1.434111 0.722323 11 7 0 3.464106 -4.418005 0.270971 12 7 0 4.640763 -2.752199 -0.844865 13 7 0 4.065825 -0.415001 -0.710819 14 7 0 1.654312 -2.166673 1.289677 15 7 0 2.074715 -0.027958 0.684273 16 8 0 2.231728 4.314870 0.302016 17 8 0 3.630601 2.345716 -0.911295 18 8 0 -6.050768 -0.950377 -0.801308 19 8 0 -3.831233 -1.744925 -1.610813 20 8 0 -2.390949 0.087670 1.772276 21 8 0 -4.363223 -1.804230 0.997834 22 8 0 -1.607398 -0.465411 -0.703143 23 8 0 0.659180 1.781638 1.054965 24 8 0 -1.982203 1.965809 0.210361 25 8 0 -3.942020 0.403109 -0.205662 26 15 0 -4.546482 -1.147769 -0.315883 27 15 0 -2.372781 0.431255 0.214170 28 1 0 5.638883 -1.212117 -1.775712 29 1 0 0.431600 -0.559145 1.963713 30 1 0 -1.336436 3.344046 -1.167134 31 1 0 -0.603389 1.721695 -1.337617 32 1 0 -0.126749 3.678456 0.977326 33 1 0 1.227847 3.843895 -1.464753 34 1 0 1.801396 1.503226 -1.416910 35 1 0 2.685511 1.814968 1.483253 36 1 0 4.026260 -5.100590 -0.214909 37 1 0 2.634732 -4.714394 0.763124 38 1 0 1.782627 5.173757 0.293516 39 1 0 4.031501 1.450670 -1.023157 40 1 0 -6.115343 -0.898795 -1.771224 41 1 0 -2.880278 -1.461600 -1.613216 42 1 0 -3.031181 -0.651494 1.914006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2346349 0.1068158 0.0804586 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3169.3905509423 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95909241 A.U. after 13 cycles Convg = 0.8174D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014804224 RMS 0.001615632 Step number 45 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.03D-01 RLast= 7.96D-01 DXMaxT set to 4.25D-01 Eigenvalues --- 0.00102 0.00227 0.00309 0.00394 0.00541 Eigenvalues --- 0.00625 0.00783 0.01412 0.01543 0.01910 Eigenvalues --- 0.02109 0.02191 0.02234 0.02361 0.02377 Eigenvalues --- 0.02707 0.02805 0.02897 0.03075 0.03282 Eigenvalues --- 0.03576 0.04016 0.04237 0.04497 0.05131 Eigenvalues --- 0.05189 0.05365 0.05486 0.05555 0.05578 Eigenvalues --- 0.05711 0.05989 0.06145 0.06510 0.07157 Eigenvalues --- 0.07338 0.07738 0.08917 0.09805 0.10628 Eigenvalues --- 0.11749 0.13489 0.13717 0.13890 0.14322 Eigenvalues --- 0.14777 0.15157 0.15952 0.15996 0.15999 Eigenvalues --- 0.16008 0.16045 0.16074 0.16159 0.16260 Eigenvalues --- 0.16835 0.17070 0.17720 0.18753 0.19030 Eigenvalues --- 0.19952 0.20823 0.21722 0.22219 0.22942 Eigenvalues --- 0.23485 0.23956 0.24228 0.24551 0.25005 Eigenvalues --- 0.25025 0.25735 0.26034 0.26504 0.26996 Eigenvalues --- 0.28245 0.28369 0.30644 0.33972 0.34047 Eigenvalues --- 0.34184 0.34234 0.34303 0.34319 0.37168 Eigenvalues --- 0.38810 0.39297 0.39860 0.41288 0.43142 Eigenvalues --- 0.43953 0.44334 0.44570 0.45170 0.48445 Eigenvalues --- 0.50278 0.51030 0.51132 0.51452 0.52274 Eigenvalues --- 0.52861 0.53790 0.54708 0.55571 0.57351 Eigenvalues --- 0.61138 0.62235 0.64096 0.65179 0.74604 Eigenvalues --- 0.76066 0.77815 0.80940 0.90873 0.94507 Eigenvalues --- 0.98588 0.99393 0.99663 1.01529 2.65994 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.31640 0.68360 Cosine: 0.981 > 0.970 Length: 1.020 GDIIS step was calculated using 2 of the last 24 vectors. Maximum step size ( 0.425) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.11514346 RMS(Int)= 0.00269089 Iteration 2 RMS(Cart)= 0.00565276 RMS(Int)= 0.00001188 Iteration 3 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52783 -0.00012 -0.00010 0.00057 0.00047 2.52830 R2 2.52978 0.00020 0.00015 0.00014 0.00029 2.53006 R3 2.05586 -0.00020 -0.00009 -0.00022 -0.00031 2.05555 R4 2.47643 0.00023 0.00035 0.00015 0.00049 2.47692 R5 2.62404 -0.00012 -0.00049 0.00009 -0.00041 2.62363 R6 2.04160 -0.00012 -0.00010 -0.00035 -0.00046 2.04114 R7 2.87679 0.00165 0.00016 0.00164 0.00180 2.87859 R8 2.73891 -0.00084 0.00044 -0.00336 -0.00292 2.73599 R9 2.06838 -0.00042 0.00041 -0.00040 0.00001 2.06839 R10 2.06476 0.00018 0.00005 0.00087 0.00092 2.06567 R11 2.66520 -0.00009 0.00016 -0.00021 -0.00004 2.66516 R12 2.64019 0.00015 0.00015 -0.00072 -0.00056 2.63963 R13 2.61149 -0.00036 -0.00019 0.00094 0.00075 2.61224 R14 2.55542 0.00042 -0.00026 0.00139 0.00113 2.55655 R15 2.54742 -0.00002 0.00008 -0.00025 -0.00017 2.54725 R16 2.54442 -0.00017 -0.00012 -0.00043 -0.00055 2.54387 R17 2.60939 -0.00054 -0.00046 -0.00058 -0.00104 2.60835 R18 2.92121 -0.00025 -0.00082 0.00148 0.00066 2.92187 R19 2.71702 0.00098 0.00036 -0.00062 -0.00027 2.71675 R20 2.07203 -0.00018 0.00001 -0.00019 -0.00018 2.07185 R21 2.90693 -0.00058 -0.00111 0.00190 0.00079 2.90772 R22 2.67469 0.00004 0.00014 -0.00178 -0.00164 2.67306 R23 2.07785 -0.00000 -0.00006 0.00046 0.00040 2.07825 R24 2.92405 -0.00012 0.00051 -0.00000 0.00051 2.92455 R25 2.62940 -0.00048 -0.00084 0.00260 0.00176 2.63116 R26 2.08444 0.00043 0.00070 -0.00087 -0.00017 2.08426 R27 2.76819 -0.00013 0.00056 -0.00037 0.00019 2.76838 R28 2.67887 0.00066 0.00017 -0.00229 -0.00212 2.67675 R29 2.07364 -0.00024 -0.00026 0.00027 0.00001 2.07365 R30 1.90668 -0.00003 -0.00001 0.00001 0.00000 1.90668 R31 1.90659 -0.00005 -0.00008 0.00014 0.00006 1.90665 R32 1.83162 -0.00002 0.00013 0.00008 0.00021 1.83183 R33 1.86532 0.00009 0.00004 -0.00114 -0.00110 1.86422 R34 3.01023 -0.00051 0.00039 -0.00573 -0.00534 3.00489 R35 1.83952 -0.00092 -0.00035 -0.00022 -0.00057 1.83894 R36 3.01470 -0.00018 0.00190 -0.00200 -0.00010 3.01460 R37 1.87511 0.00186 0.00010 -0.00794 -0.00784 1.86727 R38 3.01533 -0.00069 -0.00327 0.00160 -0.00166 3.01366 R39 1.86724 0.00086 -0.00061 0.00536 0.00475 1.87199 R40 2.79678 0.00091 0.00009 0.00293 0.00302 2.79980 R41 2.82278 -0.00109 -0.00123 -0.00304 -0.00426 2.81851 R42 2.99235 0.00020 -0.00032 0.00413 0.00381 2.99616 R43 3.15236 -0.00155 -0.00657 -0.00029 -0.00685 3.14550 R44 3.07019 0.01341 0.00806 0.02082 0.02888 3.09907 A1 2.24275 0.00007 -0.00005 -0.00030 -0.00035 2.24241 A2 2.01914 -0.00003 0.00007 -0.00027 -0.00020 2.01894 A3 2.02128 -0.00004 -0.00002 0.00057 0.00055 2.02183 A4 1.98715 -0.00018 -0.00008 -0.00075 -0.00083 1.98632 A5 2.19241 -0.00004 0.00034 -0.00062 -0.00027 2.19214 A6 2.10343 0.00022 -0.00024 0.00136 0.00112 2.10455 A7 1.88624 0.00265 -0.00169 0.00328 0.00159 1.88783 A8 1.94190 -0.00060 -0.00223 0.00203 -0.00021 1.94169 A9 1.94255 0.00001 0.00136 -0.00384 -0.00248 1.94007 A10 1.86346 -0.00142 0.00305 -0.00175 0.00130 1.86476 A11 1.91288 -0.00089 -0.00045 0.00088 0.00043 1.91331 A12 1.91477 0.00020 0.00001 -0.00044 -0.00043 1.91434 A13 2.02884 -0.00003 -0.00031 -0.00098 -0.00129 2.02755 A14 2.31080 0.00007 0.00048 0.00169 0.00217 2.31298 A15 1.94351 -0.00004 -0.00018 -0.00073 -0.00091 1.94260 A16 2.13056 0.00002 0.00033 0.00001 0.00034 2.13091 A17 2.07831 0.00007 -0.00008 -0.00016 -0.00025 2.07806 A18 2.07417 -0.00009 -0.00024 0.00013 -0.00011 2.07406 A19 2.19581 0.00002 0.00046 0.00214 0.00259 2.19840 A20 1.83555 0.00003 0.00009 0.00060 0.00069 1.83624 A21 2.25179 -0.00004 -0.00056 -0.00279 -0.00335 2.24844 A22 1.98921 -0.00036 -0.00016 0.00006 -0.00009 1.98912 A23 1.90509 0.00087 0.00400 -0.00032 0.00367 1.90876 A24 1.90613 -0.00037 -0.00278 0.00026 -0.00252 1.90361 A25 1.85363 -0.00040 -0.00110 0.00068 -0.00041 1.85322 A26 1.92841 0.00033 0.00069 0.00049 0.00118 1.92958 A27 1.87757 -0.00003 -0.00052 -0.00128 -0.00180 1.87576 A28 1.77281 0.00042 -0.00014 -0.00196 -0.00210 1.77071 A29 1.94224 0.00021 -0.00029 0.00153 0.00125 1.94349 A30 1.96504 -0.00031 0.00072 -0.00149 -0.00077 1.96426 A31 1.88857 -0.00058 -0.00109 0.00058 -0.00051 1.88806 A32 1.94165 0.00016 0.00076 0.00124 0.00200 1.94364 A33 1.94534 0.00011 -0.00003 0.00006 0.00003 1.94537 A34 1.75579 0.00030 0.00008 0.00085 0.00093 1.75672 A35 1.96832 -0.00052 -0.00027 -0.00019 -0.00045 1.96786 A36 1.88125 -0.00003 -0.00099 0.00276 0.00177 1.88302 A37 2.01547 0.00011 0.00085 -0.00343 -0.00258 2.01290 A38 1.87017 -0.00013 0.00001 0.00140 0.00141 1.87158 A39 1.95787 0.00027 0.00019 -0.00082 -0.00062 1.95724 A40 1.98748 0.00029 -0.00105 -0.00138 -0.00244 1.98504 A41 1.85155 -0.00030 0.00115 0.00165 0.00281 1.85436 A42 1.91419 -0.00012 0.00038 -0.00301 -0.00263 1.91156 A43 1.87913 0.00023 0.00018 0.00356 0.00374 1.88287 A44 1.90610 -0.00015 -0.00041 -0.00286 -0.00328 1.90282 A45 1.92424 0.00005 -0.00022 0.00248 0.00227 1.92651 A46 2.06967 0.00000 0.00044 -0.00161 -0.00119 2.06847 A47 2.08435 0.00003 0.00097 -0.00248 -0.00153 2.08282 A48 2.08768 -0.00004 0.00058 -0.00267 -0.00211 2.08557 A49 2.06504 -0.00007 0.00024 0.00063 0.00086 2.06590 A50 1.95558 -0.00006 -0.00025 -0.00129 -0.00154 1.95403 A51 1.81429 0.00003 -0.00000 0.00052 0.00052 1.81481 A52 1.84415 0.00017 0.00017 0.00036 0.00053 1.84468 A53 2.20481 0.00055 0.00162 0.00804 0.00966 2.21447 A54 2.22539 -0.00070 -0.00139 -0.00888 -0.01026 2.21513 A55 1.88910 0.00024 0.00003 0.00028 0.00031 1.88941 A56 1.83727 0.00102 0.00127 0.00410 0.00538 1.84264 A57 1.95287 0.00040 0.00175 0.00734 0.00909 1.96196 A58 1.90156 -0.00112 -0.00076 0.00182 0.00106 1.90262 A59 1.88443 0.00303 0.00528 -0.01261 -0.00733 1.87711 A60 1.92600 0.00002 -0.00007 0.00021 0.00014 1.92614 A61 2.13105 -0.00230 -0.00312 -0.00641 -0.00953 2.12152 A62 1.96402 0.01480 0.00462 -0.01340 -0.00878 1.95525 A63 1.79509 0.00228 0.00125 0.00117 0.00240 1.79749 A64 2.02906 -0.00238 -0.00275 -0.00048 -0.00324 2.02582 A65 1.82050 -0.00280 0.00022 0.00433 0.00453 1.82503 A66 2.09320 -0.00106 -0.00176 -0.00478 -0.00653 2.08667 A67 1.81231 0.00074 -0.00219 0.00598 0.00378 1.81609 A68 1.88479 0.00311 0.00534 -0.00419 0.00116 1.88594 A69 2.06716 -0.00068 0.00235 0.00388 0.00621 2.07337 A70 1.78629 0.00291 -0.00365 0.00394 0.00026 1.78655 A71 1.81069 0.00209 0.00244 -0.00641 -0.00397 1.80672 A72 2.04190 -0.00162 0.00134 0.00217 0.00349 2.04539 A73 1.90267 0.00198 -0.00190 -0.00048 -0.00237 1.90030 A74 1.82803 -0.00491 -0.00067 -0.00505 -0.00573 1.82230 D1 -0.00638 0.00008 0.00036 0.00179 0.00215 -0.00423 D2 3.13948 -0.00002 0.00030 0.00169 0.00198 3.14146 D3 0.00022 0.00002 0.00046 0.00022 0.00068 0.00090 D4 3.13754 0.00012 0.00053 0.00032 0.00085 3.13839 D5 0.01037 -0.00000 0.00008 0.00038 0.00046 0.01083 D6 3.13082 -0.00010 0.00132 0.00011 0.00143 3.13225 D7 -0.01585 0.00007 0.00017 0.00002 0.00019 -0.01566 D8 -3.02318 0.00000 -0.00279 0.00456 0.00178 -3.02140 D9 -3.13750 0.00017 -0.00101 0.00031 -0.00070 -3.13820 D10 0.13836 0.00010 -0.00397 0.00484 0.00088 0.13924 D11 3.07887 0.00048 0.02900 0.01600 0.04501 3.12388 D12 1.00996 0.00061 0.02770 0.01532 0.04303 1.05299 D13 -1.03835 0.00037 0.02765 0.01689 0.04454 -0.99381 D14 -1.16380 0.00002 0.03043 0.01700 0.04743 -1.11637 D15 3.05048 0.00015 0.02913 0.01632 0.04545 3.09593 D16 1.00216 -0.00009 0.02908 0.01789 0.04696 1.04913 D17 0.97757 -0.00013 0.02983 0.01514 0.04497 1.02254 D18 -1.09134 -0.00001 0.02852 0.01446 0.04299 -1.04835 D19 -3.13966 -0.00025 0.02848 0.01603 0.04450 -3.09515 D20 -1.93883 -0.00012 -0.12123 0.02932 -0.09190 -2.03074 D21 2.25372 -0.00005 -0.11936 0.02614 -0.09323 2.16050 D22 0.18094 0.00100 -0.12088 0.02718 -0.09369 0.08724 D23 3.12457 0.00001 0.00082 -0.00298 -0.00216 3.12241 D24 0.00101 -0.00005 0.00022 -0.00164 -0.00142 -0.00041 D25 -0.02697 -0.00006 0.00081 -0.00542 -0.00462 -0.03158 D26 3.13266 -0.00012 0.00021 -0.00408 -0.00388 3.12878 D27 -0.00784 0.00016 0.00069 0.00397 0.00467 -0.00316 D28 3.12530 0.00006 0.00041 -0.00123 -0.00083 3.12447 D29 -3.14154 0.00022 0.00070 0.00589 0.00660 -3.13495 D30 -0.00841 0.00012 0.00041 0.00068 0.00109 -0.00732 D31 -3.13294 -0.00000 -0.00029 0.00169 0.00140 -3.13153 D32 -0.00092 -0.00007 -0.00031 -0.00066 -0.00096 -0.00189 D33 3.00201 -0.00003 0.00378 -0.01260 -0.00882 2.99319 D34 0.16687 0.00002 -0.00374 0.01214 0.00839 0.17526 D35 -0.15757 0.00003 0.00438 -0.01395 -0.00956 -0.16714 D36 -2.99272 0.00008 -0.00314 0.01079 0.00765 -2.98507 D37 0.00530 -0.00006 -0.00070 -0.00092 -0.00162 0.00369 D38 -3.11884 -0.00012 -0.00128 0.00038 -0.00091 -3.11975 D39 0.00714 -0.00014 -0.00099 -0.00321 -0.00421 0.00293 D40 -3.12394 -0.00001 -0.00064 0.00323 0.00258 -3.12137 D41 0.01374 -0.00011 -0.00034 -0.00041 -0.00074 0.01299 D42 3.01896 0.00009 0.00296 -0.00327 -0.00029 3.01867 D43 -3.13669 -0.00021 -0.00063 -0.00581 -0.00642 3.14008 D44 -0.13146 -0.00002 0.00267 -0.00867 -0.00597 -0.13743 D45 -1.59524 -0.00070 0.00395 0.00322 0.00717 -1.58807 D46 2.68143 -0.00034 0.00539 0.00296 0.00835 2.68978 D47 0.48292 -0.00040 0.00509 0.00283 0.00793 0.49084 D48 0.50281 -0.00010 0.00809 0.00333 0.01141 0.51423 D49 -1.50370 0.00026 0.00953 0.00307 0.01260 -1.49111 D50 2.58097 0.00020 0.00923 0.00294 0.01217 2.59314 D51 2.53402 -0.00020 0.00720 0.00245 0.00965 2.54367 D52 0.52751 0.00016 0.00864 0.00219 0.01083 0.53834 D53 -1.67100 0.00010 0.00835 0.00206 0.01040 -1.66060 D54 2.02429 -0.00006 -0.01068 -0.00688 -0.01757 2.00673 D55 -0.12750 0.00011 -0.01213 -0.00719 -0.01933 -0.14683 D56 -2.19262 -0.00005 -0.01210 -0.00747 -0.01958 -2.21220 D57 -0.65184 -0.00016 -0.00142 0.00130 -0.00011 -0.65196 D58 -2.80886 -0.00022 -0.00235 0.00496 0.00261 -2.80625 D59 1.30351 -0.00019 -0.00170 0.00412 0.00242 1.30593 D60 1.39401 0.00004 -0.00224 0.00233 0.00009 1.39410 D61 -0.76301 -0.00001 -0.00317 0.00598 0.00281 -0.76019 D62 -2.93383 0.00002 -0.00252 0.00515 0.00263 -2.93120 D63 -2.74660 -0.00011 -0.00253 0.00359 0.00106 -2.74554 D64 1.37956 -0.00016 -0.00346 0.00724 0.00379 1.38335 D65 -0.79126 -0.00013 -0.00281 0.00641 0.00360 -0.78766 D66 -1.34670 0.00033 0.02003 0.00952 0.02955 -1.31715 D67 3.00299 0.00004 0.02093 0.01076 0.03169 3.03468 D68 0.86267 0.00016 0.02074 0.00878 0.02952 0.89219 D69 2.66925 0.00015 -0.00545 0.00021 -0.00524 2.66401 D70 0.60573 -0.00010 -0.00583 -0.00447 -0.01030 0.59543 D71 -1.47221 0.00007 -0.00643 -0.00677 -0.01319 -1.48540 D72 -1.48989 -0.00022 -0.00528 -0.00120 -0.00648 -1.49638 D73 2.72977 -0.00047 -0.00567 -0.00588 -0.01155 2.71823 D74 0.65183 -0.00030 -0.00626 -0.00818 -0.01444 0.63740 D75 0.70539 0.00010 -0.00440 -0.00363 -0.00804 0.69736 D76 -1.35813 -0.00015 -0.00479 -0.00832 -0.01310 -1.37123 D77 2.84712 0.00002 -0.00538 -0.01061 -0.01599 2.83113 D78 -3.10146 -0.00045 -0.00930 -0.05083 -0.06013 3.12160 D79 1.17632 -0.00055 -0.00979 -0.04947 -0.05926 1.11706 D80 -0.97330 -0.00067 -0.01065 -0.04796 -0.05860 -1.03190 D81 -2.52588 -0.00001 0.01110 0.04607 0.05717 -2.46871 D82 0.77891 -0.00018 0.00732 0.05046 0.05779 0.83669 D83 -0.47825 -0.00005 0.01204 0.04966 0.06169 -0.41655 D84 2.82654 -0.00023 0.00826 0.05405 0.06231 2.88885 D85 1.61116 0.00006 0.01164 0.05310 0.06473 1.67589 D86 -1.36724 -0.00012 0.00786 0.05749 0.06535 -1.30189 D87 -0.30539 0.00008 0.01141 0.00736 0.01877 -0.28662 D88 -2.43941 -0.00022 0.01190 0.00614 0.01804 -2.42137 D89 1.76593 -0.00021 0.01242 0.00605 0.01847 1.78439 D90 -0.37396 -0.00088 -0.01408 -0.06037 -0.07446 -0.44842 D91 -2.69689 0.00036 -0.01070 -0.05456 -0.06525 -2.76215 D92 1.51346 -0.00021 -0.01596 -0.05210 -0.06806 1.44540 D93 2.61390 0.00193 0.01993 0.02344 0.04338 2.65728 D94 -1.38438 -0.00006 0.01587 0.02007 0.03594 -1.34843 D95 0.72029 0.00395 0.01999 0.01645 0.03643 0.75672 D96 -1.35893 -0.00040 0.01025 -0.01293 -0.00266 -1.36158 D97 2.64991 -0.00030 0.00996 -0.02232 -0.01236 2.63755 D98 0.75164 0.00336 0.01115 -0.01618 -0.00504 0.74660 D99 2.27548 -0.00059 0.09292 0.06630 0.15923 2.43471 D100 -0.01428 -0.00101 0.09196 0.05607 0.14803 0.13375 D101 -2.12268 0.00113 0.09408 0.05915 0.15323 -1.96945 D102 -3.09438 -0.00077 -0.00836 -0.02193 -0.03030 -3.12468 D103 -1.21971 0.00102 -0.00769 -0.01714 -0.02483 -1.24453 D104 1.02020 0.00198 -0.00809 -0.02160 -0.02968 0.99052 D105 -1.31059 0.00237 0.00781 0.00797 0.01578 -1.29481 D106 0.90730 0.00396 0.01105 0.00840 0.01945 0.92675 D107 3.10551 0.00013 0.01116 0.00762 0.01878 3.12429 Item Value Threshold Converged? Maximum Force 0.014804 0.002500 NO RMS Force 0.001616 0.001667 YES Maximum Displacement 0.520195 0.010000 NO RMS Displacement 0.115634 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364564 0.000000 3 C 7.003582 4.481955 0.000000 4 C 2.669334 2.122345 5.989877 0.000000 5 C 2.306665 3.518022 7.241274 1.410341 0.000000 6 C 2.225425 2.206665 5.214446 1.396832 2.382836 7 C 6.490577 4.106986 1.523284 5.632373 6.925746 8 C 5.940289 4.712753 2.573839 5.753549 6.884810 9 C 4.405194 3.772783 3.223022 4.393578 5.426933 10 C 4.417557 2.552433 3.372295 3.636166 4.882266 11 N 3.539664 4.281808 8.230234 2.417991 1.352867 12 N 1.337918 4.438072 7.670944 2.377617 1.347947 13 N 1.338852 3.528277 5.802582 2.443687 2.814845 14 N 4.030783 1.310731 5.616870 1.382336 2.556428 15 N 3.567067 1.388365 4.109947 2.206332 3.523701 16 O 6.453832 5.434006 3.762342 6.448551 7.554278 17 O 3.972062 4.634068 4.558730 4.742103 5.518042 18 O 11.053464 7.822954 6.101348 9.196769 10.180911 19 O 8.830841 6.070633 5.182710 7.080894 7.925884 20 O 8.268218 4.162228 3.752142 6.113080 7.407691 21 O 9.752204 6.015256 5.696631 7.509775 8.542688 22 O 6.660483 3.567104 3.030982 4.892283 6.004697 23 O 5.694973 2.789651 2.416497 4.472649 5.831397 24 O 7.793855 4.516586 1.447823 6.314149 7.630555 25 O 9.138505 5.752393 3.624347 7.362202 8.524674 26 P 9.616489 6.259874 5.082855 7.656066 8.671795 27 P 7.722977 4.169235 2.648114 5.893731 7.138157 28 H 1.087751 5.399212 7.667804 3.756820 3.270215 29 H 5.424615 1.080126 4.141862 3.177316 4.550702 30 H 7.802530 5.565558 1.094544 6.996215 8.203969 31 H 6.314180 4.140053 1.093108 5.376985 6.533846 32 H 7.425537 4.819553 2.147950 6.496994 7.827708 33 H 6.432510 5.534025 2.676943 6.451590 7.502661 34 H 4.272281 3.717036 2.995191 4.192702 5.160895 35 H 4.622924 3.099156 4.234605 4.041288 5.210722 36 H 3.837606 5.260908 9.074153 3.314379 2.037531 37 H 4.346268 4.086395 8.137517 2.621701 2.045914 38 H 7.406746 6.200082 3.916248 7.345757 8.483079 39 H 2.994836 4.342453 5.080388 4.047300 4.667424 40 H 11.084682 8.162353 6.193315 9.404442 10.330402 41 H 7.858740 5.191214 4.507139 6.156652 7.024732 42 H 8.850328 4.746378 4.587434 6.575158 7.790787 6 7 8 9 10 6 C 0.000000 7 C 4.673007 0.000000 8 C 4.539361 1.546188 0.000000 9 C 3.104643 2.388143 1.538700 0.000000 10 C 2.545671 2.343120 2.375516 1.547606 0.000000 11 N 3.646133 8.016534 8.115847 6.697918 6.048688 12 N 2.682282 7.278230 6.946367 5.416242 5.184336 13 N 1.346158 5.186310 4.638230 3.108383 3.110359 14 N 2.294550 5.359537 5.848711 4.725692 3.663694 15 N 1.380278 3.490770 3.681270 2.523150 1.464963 16 O 5.177575 2.446288 1.414520 2.393006 2.921622 17 O 3.348125 3.647514 2.441975 1.392349 2.485466 18 O 9.314456 7.439657 8.648883 8.873975 8.613608 19 O 7.288430 6.458766 7.464676 7.306378 7.095334 20 O 6.121254 4.287127 5.756232 5.884076 5.007002 21 O 7.846393 6.674545 8.025538 8.014235 7.339643 22 O 4.840046 3.981528 5.000622 4.732582 4.357249 23 O 3.655538 1.437644 2.386728 2.372362 1.416475 24 O 5.800883 2.406587 3.814390 4.371713 4.068143 25 O 7.242710 4.887391 6.167831 6.477353 6.174778 26 P 7.819302 6.306751 7.545862 7.617558 7.223198 27 P 5.723003 3.637591 4.966815 5.109375 4.618286 28 H 3.213592 7.124620 6.370016 4.874895 5.135292 29 H 3.231651 3.834686 4.763554 4.147093 2.831173 30 H 6.153266 2.174178 2.874778 3.829946 4.260485 31 H 4.655327 2.171931 2.831218 2.997771 3.301683 32 H 5.568155 1.096377 2.187063 3.300016 3.102442 33 H 5.239091 2.214509 1.099762 2.193150 3.344985 34 H 3.043734 2.708805 2.150977 1.102943 2.150112 35 H 2.952516 2.957539 2.814988 2.175851 1.097329 36 H 4.418684 8.886076 8.891648 7.430668 6.902601 37 H 3.993888 8.011275 8.300238 6.972143 6.182703 38 H 6.101520 2.731235 1.949253 3.239282 3.761211 39 H 2.676726 4.272745 3.268887 1.910355 2.659669 40 H 9.468675 7.618884 8.707563 8.925369 8.825942 41 H 6.316855 5.709002 6.647107 6.387339 6.185583 42 H 6.752783 5.243313 6.692469 6.757859 5.885487 11 12 13 14 15 11 N 0.000000 12 N 2.325127 0.000000 13 N 4.166811 2.410764 0.000000 14 N 3.066245 3.717984 3.589700 0.000000 15 N 4.623877 4.040530 2.459102 2.261581 0.000000 16 O 8.814580 7.537593 5.154061 6.585004 4.362910 17 O 6.860662 5.186950 2.795702 5.391224 3.255807 18 O 10.462236 11.066436 10.283119 8.292816 8.448283 19 O 8.194987 8.763592 8.207448 6.339915 6.657405 20 O 7.887643 8.388652 7.287078 4.995373 4.936379 21 O 8.699080 9.613923 9.012709 6.383472 6.948392 22 O 6.589554 6.802229 5.818667 4.177661 4.006154 23 O 6.859730 6.332554 4.423673 4.082817 2.329540 24 O 8.453671 8.278181 6.634984 5.630503 4.576431 25 O 9.050522 9.341969 8.196569 6.499441 6.214102 26 P 8.964302 9.600439 8.849077 6.714520 6.953940 27 P 7.752756 7.960152 6.731027 5.029352 4.624979 28 H 4.381748 2.057765 2.060425 5.117589 4.487230 29 H 5.194701 5.514651 4.512987 2.129082 2.149450 30 H 9.220729 8.546059 6.604693 6.687088 5.113003 31 H 7.508786 6.930270 5.209408 5.120609 3.737921 32 H 8.892121 8.216228 6.102170 6.117758 4.322363 33 H 8.739013 7.475782 5.204577 6.609927 4.507184 34 H 6.382267 5.179934 3.104188 4.538349 2.610314 35 H 6.377815 5.436153 3.354287 4.130475 2.097194 36 H 1.008969 2.507824 4.712240 4.063965 5.508187 37 H 1.008956 3.233616 4.765663 2.783579 4.721393 38 H 9.729566 8.489824 6.107333 7.400007 5.216090 39 H 6.019439 4.235726 1.877809 4.887437 2.969586 40 H 10.646775 11.132222 10.346085 8.614531 8.676150 41 H 7.376954 7.830749 7.220769 5.480437 5.713174 42 H 8.122734 8.847998 7.959406 5.385616 5.661015 16 17 18 19 20 16 O 0.000000 17 O 2.701147 0.000000 18 O 9.839477 10.211201 0.000000 19 O 8.773341 8.546614 2.492712 0.000000 20 O 6.626543 7.231720 4.570878 4.113005 0.000000 21 O 9.102139 9.350420 2.606604 2.659283 2.801933 22 O 6.246048 6.018702 4.488413 2.751310 2.656930 23 O 3.068096 3.606015 7.581105 6.372846 3.832760 24 O 4.821298 5.753108 5.117219 4.549451 2.477840 25 O 7.307037 7.850634 2.574979 2.570052 2.540740 26 P 8.735124 8.955038 1.590121 1.595259 3.230335 27 P 6.074377 6.488421 4.066717 3.211028 1.594762 28 H 6.791556 4.165840 11.906644 9.670231 9.234842 29 H 5.467688 5.189425 7.204603 5.721413 3.210575 30 H 3.971841 5.039653 6.234314 5.586013 4.519677 31 H 4.192658 4.306332 5.987277 4.668320 3.987832 32 H 2.539920 4.414416 7.714561 7.053411 4.430255 33 H 2.085349 2.889087 8.611615 7.479150 6.269576 34 H 3.323192 2.076707 8.216390 6.500180 5.681536 35 H 2.809925 2.619486 9.558530 8.120045 5.691773 36 H 9.589499 7.476736 11.197842 8.868848 8.836330 37 H 9.048812 7.314415 9.883200 7.687215 7.355390 38 H 0.969363 3.594698 9.923245 9.074658 6.871818 39 H 3.617586 0.986504 10.393809 8.553778 7.418360 40 H 9.955442 10.222444 0.973128 2.467033 5.210187 41 H 7.966474 7.605403 3.318006 0.988118 3.771144 42 H 7.603056 8.100035 4.027357 3.763780 0.990616 21 22 23 24 25 21 O 0.000000 22 O 3.487864 0.000000 23 O 6.342784 3.674506 0.000000 24 O 4.507493 2.626716 2.809615 0.000000 25 O 2.548445 2.548907 5.062117 2.548999 0.000000 26 P 1.481592 3.050033 6.245107 4.067747 1.664529 27 P 3.073821 1.491493 3.530318 1.585498 1.639956 28 H 10.728010 7.543977 6.467439 8.580321 9.988471 29 H 5.289227 3.236847 2.518280 3.873689 5.084866 30 H 6.249997 3.834805 3.374707 2.052452 3.911748 31 H 5.599960 2.480022 2.689348 2.086661 3.668772 32 H 6.959885 4.702091 2.053147 2.617839 5.158769 33 H 8.316027 5.259703 3.307735 4.073194 6.243299 34 H 7.504166 4.078286 2.747179 4.169896 5.958559 35 H 8.170060 5.370046 2.071993 4.870009 7.084969 36 H 9.515495 7.414173 7.776484 9.354139 9.886820 37 H 8.001436 6.228961 6.807463 8.189654 8.591214 38 H 9.346018 6.668596 3.630011 4.918290 7.410641 39 H 9.411118 6.055133 3.959930 6.188227 8.117220 40 H 3.410079 4.678988 7.866459 5.396335 2.950515 41 H 3.002441 1.896063 5.556938 4.027678 2.583638 42 H 1.935750 2.984922 4.776861 3.292156 2.531316 26 27 28 29 30 26 P 0.000000 27 P 2.740017 0.000000 28 H 10.512540 8.607446 0.000000 29 H 5.650712 3.493832 6.443011 0.000000 30 H 5.459878 3.351023 8.376594 5.232980 0.000000 31 H 4.896428 2.666102 6.975597 4.002096 1.788551 32 H 6.672620 4.038561 8.053016 4.378556 2.500203 33 H 7.649727 5.260817 6.760032 5.602567 2.596829 34 H 6.987194 4.689939 4.776134 4.143698 3.605155 35 H 8.159749 5.511899 5.266261 3.361043 5.050547 36 H 9.738598 8.640075 4.489086 6.190058 10.033292 37 H 8.383301 7.347167 5.266009 4.857835 9.157890 38 H 8.930063 6.320540 7.728198 6.114526 3.896365 39 H 9.073569 6.709390 3.194568 5.071798 5.673340 40 H 2.157634 4.441377 11.881310 7.638499 6.223992 41 H 2.132661 2.711833 8.698421 4.927454 5.022799 42 H 2.710657 2.115972 9.843281 3.831377 5.296003 31 32 33 34 35 31 H 0.000000 32 H 3.066533 0.000000 33 H 2.843129 2.794329 0.000000 34 H 2.416280 3.767734 2.413213 0.000000 35 H 4.317117 3.431156 3.870542 3.045767 0.000000 36 H 8.300927 9.791780 9.461468 7.077728 7.219673 37 H 7.449861 8.844669 8.949407 6.630777 6.563923 38 H 4.520394 2.502231 2.282300 4.052963 3.674365 39 H 4.669737 5.117730 3.733433 2.290709 2.814630 40 H 5.983686 7.964430 8.556802 8.189849 9.818199 41 H 3.885129 6.394126 6.704478 5.567953 7.223990 42 H 4.720439 5.404491 7.161584 6.471023 6.588541 36 37 38 39 40 36 H 0.000000 37 H 1.743106 0.000000 38 H 10.518078 9.927957 0.000000 39 H 6.582020 6.548411 4.540912 0.000000 40 H 11.334085 10.126871 10.033249 10.406391 0.000000 41 H 8.071198 6.929388 8.331799 7.583048 3.314623 42 H 9.044566 7.495493 7.849823 8.229447 4.770684 41 42 41 H 0.000000 42 H 3.617912 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.955129 -1.314820 -1.101559 2 6 0 1.373669 -0.928536 1.362857 3 6 0 -0.974717 2.371578 -0.556065 4 6 0 2.921748 -2.063407 0.457391 5 6 0 3.827312 -3.023752 -0.039351 6 6 0 3.161144 -0.739195 0.082836 7 6 0 0.185639 2.857315 0.303022 8 6 0 1.385810 3.396448 -0.509149 9 6 0 2.236604 2.125442 -0.677352 10 6 0 2.017161 1.450229 0.697790 11 7 0 3.721060 -4.337422 0.265985 12 7 0 4.844243 -2.619418 -0.826324 13 7 0 4.169921 -0.308470 -0.697539 14 7 0 1.798599 -2.163943 1.256942 15 7 0 2.145149 -0.008774 0.665422 16 8 0 2.135440 4.333331 0.239966 17 8 0 3.562270 2.403624 -0.999625 18 8 0 -6.090804 -0.925989 -0.978135 19 8 0 -3.847241 -1.812565 -1.605843 20 8 0 -2.643345 0.039404 1.863689 21 8 0 -4.566373 -1.784226 0.954202 22 8 0 -1.639304 -0.585369 -0.515562 23 8 0 0.690838 1.761967 1.085202 24 8 0 -2.011434 1.875441 0.324422 25 8 0 -3.986598 0.376439 -0.266437 26 15 0 -4.633216 -1.152815 -0.384442 27 15 0 -2.452113 0.352469 0.311694 28 1 0 5.790921 -1.037192 -1.739975 29 1 0 0.500724 -0.608832 1.912792 30 1 0 -1.413446 3.192933 -1.131321 31 1 0 -0.657145 1.575438 -1.234441 32 1 0 -0.180110 3.619336 1.001301 33 1 0 1.084648 3.808744 -1.483207 34 1 0 1.749241 1.489345 -1.435206 35 1 0 2.732785 1.856035 1.423969 36 1 0 4.314264 -4.994094 -0.218690 37 1 0 2.893438 -4.669932 0.737653 38 1 0 1.642139 5.167448 0.263796 39 1 0 4.009181 1.526434 -1.062860 40 1 0 -6.086878 -0.835919 -1.947078 41 1 0 -2.887156 -1.592446 -1.527350 42 1 0 -3.330044 -0.670169 1.942886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2389925 0.1017328 0.0782064 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3151.8800028027 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95934760 A.U. after 12 cycles Convg = 0.8795D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014693171 RMS 0.001420786 Step number 46 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.47D-01 RLast= 4.25D-01 DXMaxT set to 4.25D-01 Eigenvalues --- 0.00127 0.00270 0.00345 0.00424 0.00554 Eigenvalues --- 0.00752 0.00809 0.01414 0.01619 0.01932 Eigenvalues --- 0.02109 0.02191 0.02234 0.02364 0.02378 Eigenvalues --- 0.02710 0.02820 0.02897 0.03073 0.03303 Eigenvalues --- 0.03591 0.03999 0.04271 0.04495 0.05147 Eigenvalues --- 0.05216 0.05382 0.05499 0.05567 0.05590 Eigenvalues --- 0.05794 0.05989 0.06146 0.06532 0.07253 Eigenvalues --- 0.07342 0.07729 0.08950 0.09747 0.10621 Eigenvalues --- 0.11778 0.13626 0.13789 0.13913 0.14337 Eigenvalues --- 0.15120 0.15262 0.15967 0.15997 0.15998 Eigenvalues --- 0.16010 0.16047 0.16101 0.16193 0.16239 Eigenvalues --- 0.16879 0.17108 0.17788 0.18730 0.19059 Eigenvalues --- 0.20029 0.21501 0.21912 0.22820 0.23162 Eigenvalues --- 0.23643 0.24018 0.24275 0.25004 0.25020 Eigenvalues --- 0.25507 0.25827 0.26029 0.26511 0.27211 Eigenvalues --- 0.28214 0.28819 0.30659 0.33991 0.34047 Eigenvalues --- 0.34184 0.34241 0.34315 0.34328 0.37241 Eigenvalues --- 0.38815 0.39300 0.39854 0.41302 0.43144 Eigenvalues --- 0.43954 0.44370 0.44604 0.45641 0.48486 Eigenvalues --- 0.50346 0.51040 0.51154 0.51573 0.52603 Eigenvalues --- 0.53123 0.53946 0.54952 0.55704 0.57802 Eigenvalues --- 0.61138 0.62233 0.64397 0.65192 0.74674 Eigenvalues --- 0.76359 0.79698 0.81760 0.91218 0.95121 Eigenvalues --- 0.98701 0.99394 0.99815 1.01557 2.48424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.57535 0.03024 0.39442 Cosine: 0.973 > 0.840 Length: 1.044 GDIIS step was calculated using 3 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.06026532 RMS(Int)= 0.00031250 Iteration 2 RMS(Cart)= 0.00100110 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000741 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52830 -0.00041 -0.00031 -0.00012 -0.00043 2.52787 R2 2.53006 0.00017 0.00004 0.00004 0.00007 2.53014 R3 2.05555 -0.00012 0.00003 -0.00009 -0.00006 2.05549 R4 2.47692 0.00009 0.00017 -0.00021 -0.00004 2.47688 R5 2.62363 -0.00006 -0.00036 0.00012 -0.00024 2.62339 R6 2.04114 -0.00026 0.00008 -0.00039 -0.00031 2.04083 R7 2.87859 0.00069 -0.00059 0.00151 0.00093 2.87952 R8 2.73599 0.00044 0.00171 -0.00015 0.00156 2.73755 R9 2.06839 -0.00020 0.00044 -0.00049 -0.00004 2.06835 R10 2.06567 -0.00017 -0.00033 -0.00024 -0.00057 2.06510 R11 2.66516 0.00003 0.00020 -0.00025 -0.00005 2.66511 R12 2.63963 0.00035 0.00040 0.00011 0.00052 2.64015 R13 2.61224 -0.00083 -0.00053 -0.00020 -0.00073 2.61150 R14 2.55655 0.00008 -0.00076 0.00026 -0.00050 2.55605 R15 2.54725 0.00002 0.00016 -0.00002 0.00014 2.54739 R16 2.54387 -0.00013 0.00011 0.00014 0.00025 2.54412 R17 2.60835 -0.00007 -0.00005 0.00027 0.00022 2.60856 R18 2.92187 -0.00051 -0.00117 0.00014 -0.00103 2.92084 R19 2.71675 0.00078 0.00050 0.00050 0.00100 2.71776 R20 2.07185 -0.00009 0.00009 -0.00020 -0.00012 2.07173 R21 2.90772 -0.00098 -0.00154 -0.00024 -0.00178 2.90594 R22 2.67306 0.00028 0.00085 -0.00042 0.00043 2.67349 R23 2.07825 -0.00011 -0.00023 -0.00009 -0.00032 2.07793 R24 2.92455 0.00062 0.00034 0.00046 0.00079 2.92535 R25 2.63116 -0.00102 -0.00166 -0.00029 -0.00195 2.62921 R26 2.08426 0.00072 0.00083 -0.00005 0.00078 2.08504 R27 2.76838 0.00082 0.00053 0.00051 0.00104 2.76942 R28 2.67675 0.00050 0.00109 0.00049 0.00158 2.67833 R29 2.07365 -0.00017 -0.00029 0.00006 -0.00023 2.07342 R30 1.90668 0.00005 -0.00002 -0.00005 -0.00006 1.90661 R31 1.90665 -0.00001 -0.00011 -0.00003 -0.00014 1.90651 R32 1.83183 -0.00000 0.00005 -0.00013 -0.00008 1.83175 R33 1.86422 0.00080 0.00051 0.00009 0.00060 1.86483 R34 3.00489 0.00085 0.00269 -0.00069 0.00201 3.00690 R35 1.83894 -0.00070 -0.00014 -0.00015 -0.00029 1.83865 R36 3.01460 0.00054 0.00210 -0.00091 0.00120 3.01580 R37 1.86727 0.00365 0.00344 0.00070 0.00414 1.87142 R38 3.01366 -0.00245 -0.00284 0.00108 -0.00176 3.01190 R39 1.87199 0.00021 -0.00267 0.00176 -0.00091 1.87108 R40 2.79980 0.00019 -0.00119 0.00078 -0.00040 2.79940 R41 2.81851 0.00020 0.00048 0.00020 0.00068 2.81919 R42 2.99616 -0.00084 -0.00197 0.00077 -0.00119 2.99496 R43 3.14550 -0.00188 -0.00422 0.00181 -0.00241 3.14310 R44 3.09907 0.00788 -0.00352 0.00110 -0.00242 3.09664 A1 2.24241 0.00001 0.00010 -0.00008 0.00001 2.24242 A2 2.01894 0.00005 0.00016 0.00007 0.00024 2.01918 A3 2.02183 -0.00006 -0.00026 0.00001 -0.00025 2.02158 A4 1.98632 0.00022 0.00027 0.00027 0.00054 1.98686 A5 2.19214 -0.00024 0.00049 -0.00060 -0.00011 2.19203 A6 2.10455 0.00001 -0.00074 0.00035 -0.00039 2.10416 A7 1.88783 0.00094 -0.00251 0.00448 0.00197 1.88979 A8 1.94169 -0.00043 -0.00233 -0.00161 -0.00394 1.93775 A9 1.94007 0.00013 0.00253 0.00047 0.00300 1.94307 A10 1.86476 -0.00057 0.00276 -0.00608 -0.00331 1.86145 A11 1.91331 -0.00023 -0.00067 0.00205 0.00136 1.91467 A12 1.91434 0.00014 0.00019 0.00054 0.00074 1.91508 A13 2.02755 0.00016 0.00021 0.00034 0.00055 2.02811 A14 2.31298 -0.00020 -0.00040 -0.00045 -0.00085 2.31213 A15 1.94260 0.00004 0.00019 0.00010 0.00030 1.94289 A16 2.13091 0.00001 0.00021 -0.00017 0.00004 2.13095 A17 2.07806 0.00015 0.00001 0.00026 0.00027 2.07834 A18 2.07406 -0.00015 -0.00021 -0.00008 -0.00029 2.07377 A19 2.19840 -0.00060 -0.00060 -0.00082 -0.00142 2.19698 A20 1.83624 0.00008 -0.00019 -0.00002 -0.00021 1.83603 A21 2.24844 0.00052 0.00082 0.00085 0.00166 2.25011 A22 1.98912 -0.00022 -0.00013 -0.00023 -0.00037 1.98875 A23 1.90876 0.00059 0.00278 0.00298 0.00576 1.91453 A24 1.90361 -0.00030 -0.00195 -0.00127 -0.00322 1.90039 A25 1.85322 -0.00022 -0.00102 0.00035 -0.00066 1.85256 A26 1.92958 0.00025 0.00025 -0.00154 -0.00130 1.92829 A27 1.87576 -0.00007 0.00020 -0.00017 0.00003 1.87580 A28 1.77071 0.00054 0.00074 0.00091 0.00166 1.77237 A29 1.94349 0.00009 -0.00084 0.00005 -0.00079 1.94270 A30 1.96426 -0.00034 0.00111 -0.00048 0.00063 1.96489 A31 1.88806 -0.00045 -0.00097 -0.00030 -0.00127 1.88679 A32 1.94364 -0.00002 -0.00003 -0.00044 -0.00047 1.94318 A33 1.94537 0.00019 -0.00005 0.00029 0.00024 1.94561 A34 1.75672 0.00019 -0.00031 -0.00014 -0.00044 1.75628 A35 1.96786 -0.00084 -0.00010 -0.00152 -0.00162 1.96624 A36 1.88302 -0.00028 -0.00183 -0.00002 -0.00184 1.88118 A37 2.01290 0.00068 0.00201 -0.00015 0.00186 2.01476 A38 1.87158 -0.00015 -0.00059 0.00118 0.00060 1.87218 A39 1.95724 0.00034 0.00048 0.00066 0.00113 1.95837 A40 1.98504 0.00140 -0.00010 0.00178 0.00168 1.98672 A41 1.85436 -0.00034 0.00006 -0.00035 -0.00028 1.85408 A42 1.91156 -0.00034 0.00153 -0.00130 0.00024 1.91179 A43 1.88287 -0.00064 -0.00140 0.00072 -0.00067 1.88220 A44 1.90282 -0.00012 0.00095 -0.00052 0.00043 1.90325 A45 1.92651 0.00002 -0.00121 -0.00033 -0.00154 1.92497 A46 2.06847 -0.00004 0.00098 -0.00007 0.00097 2.06944 A47 2.08282 0.00004 0.00171 -0.00019 0.00157 2.08439 A48 2.08557 0.00000 0.00153 -0.00014 0.00145 2.08702 A49 2.06590 -0.00016 -0.00011 -0.00028 -0.00039 2.06551 A50 1.95403 0.00044 0.00038 0.00058 0.00097 1.95500 A51 1.81481 -0.00001 -0.00022 -0.00007 -0.00029 1.81451 A52 1.84468 -0.00032 -0.00004 -0.00028 -0.00032 1.84436 A53 2.21447 -0.00064 -0.00235 -0.00032 -0.00266 2.21181 A54 2.21513 0.00098 0.00285 0.00084 0.00369 2.21882 A55 1.88941 0.00011 -0.00010 0.00025 0.00015 1.88956 A56 1.84264 0.00122 -0.00090 -0.00105 -0.00195 1.84069 A57 1.96196 0.00010 -0.00196 0.00074 -0.00122 1.96074 A58 1.90262 -0.00110 -0.00127 -0.00223 -0.00350 1.89911 A59 1.87711 0.00349 0.00885 -0.00267 0.00617 1.88328 A60 1.92614 -0.00002 -0.00013 -0.00016 -0.00027 1.92587 A61 2.12152 -0.00006 0.00066 0.00298 0.00364 2.12516 A62 1.95525 0.01469 0.00875 0.00042 0.00917 1.96442 A63 1.79749 0.00215 0.00033 0.00198 0.00231 1.79981 A64 2.02582 -0.00269 -0.00162 -0.00092 -0.00253 2.02329 A65 1.82503 -0.00246 -0.00169 0.00019 -0.00149 1.82354 A66 2.08667 -0.00055 0.00087 -0.00076 0.00011 2.08677 A67 1.81609 -0.00036 -0.00398 -0.00151 -0.00549 1.81060 A68 1.88594 0.00369 0.00530 0.00102 0.00632 1.89226 A69 2.07337 -0.00052 -0.00009 0.00062 0.00054 2.07392 A70 1.78655 0.00031 -0.00408 0.00275 -0.00132 1.78523 A71 1.80672 0.00399 0.00433 -0.00229 0.00204 1.80876 A72 2.04539 -0.00092 -0.00003 -0.00102 -0.00104 2.04435 A73 1.90030 0.00052 -0.00106 -0.00030 -0.00135 1.89895 A74 1.82230 -0.00320 0.00171 0.00001 0.00171 1.82400 D1 -0.00423 0.00004 -0.00052 -0.00028 -0.00080 -0.00503 D2 3.14146 -0.00002 -0.00052 -0.00053 -0.00105 3.14041 D3 0.00090 -0.00001 0.00021 0.00026 0.00047 0.00137 D4 3.13839 0.00005 0.00021 0.00051 0.00073 3.13912 D5 0.01083 -0.00005 -0.00011 -0.00006 -0.00017 0.01066 D6 3.13225 -0.00005 0.00083 0.00151 0.00234 3.13459 D7 -0.01566 0.00012 0.00010 0.00040 0.00050 -0.01515 D8 -3.02140 -0.00009 -0.00379 -0.00149 -0.00528 -3.02668 D9 -3.13820 0.00012 -0.00079 -0.00108 -0.00187 -3.14007 D10 0.13924 -0.00009 -0.00468 -0.00297 -0.00765 0.13159 D11 3.12388 0.00027 0.01237 0.02355 0.03592 -3.12338 D12 1.05299 0.00029 0.01179 0.02117 0.03296 1.08596 D13 -0.99381 0.00021 0.01110 0.02039 0.03150 -0.96231 D14 -1.11637 -0.00009 0.01289 0.01797 0.03086 -1.08551 D15 3.09593 -0.00008 0.01232 0.01559 0.02790 3.12383 D16 1.04913 -0.00016 0.01162 0.01481 0.02643 1.07556 D17 1.02254 -0.00013 0.01328 0.01786 0.03114 1.05368 D18 -1.04835 -0.00011 0.01270 0.01549 0.02818 -1.02017 D19 -3.09515 -0.00019 0.01201 0.01471 0.02671 -3.06844 D20 -2.03074 -0.00006 -0.09255 0.06421 -0.02833 -2.05907 D21 2.16050 0.00026 -0.08996 0.06706 -0.02291 2.13759 D22 0.08724 0.00054 -0.09141 0.06879 -0.02262 0.06462 D23 3.12241 0.00002 0.00181 0.00103 0.00285 3.12525 D24 -0.00041 -0.00003 0.00084 0.00060 0.00144 0.00103 D25 -0.03158 -0.00001 0.00284 0.00036 0.00320 -0.02839 D26 3.12878 -0.00006 0.00187 -0.00008 0.00179 3.13058 D27 -0.00316 0.00007 -0.00123 -0.00065 -0.00188 -0.00504 D28 3.12447 0.00008 0.00079 0.00000 0.00080 3.12526 D29 -3.13495 0.00009 -0.00204 -0.00010 -0.00215 -3.13710 D30 -0.00732 0.00010 -0.00002 0.00055 0.00053 -0.00679 D31 -3.13153 -0.00000 -0.00091 0.00035 -0.00057 -3.13210 D32 -0.00189 -0.00003 0.00008 -0.00030 -0.00023 -0.00211 D33 2.99319 0.00001 0.00785 -0.00060 0.00724 3.00043 D34 0.17526 -0.00000 -0.00763 0.00076 -0.00686 0.16840 D35 -0.16714 0.00006 0.00881 -0.00016 0.00865 -0.15849 D36 -2.98507 0.00005 -0.00666 0.00120 -0.00545 -2.99052 D37 0.00369 -0.00001 -0.00007 -0.00019 -0.00026 0.00342 D38 -3.11975 -0.00007 -0.00101 -0.00061 -0.00162 -3.12137 D39 0.00293 -0.00005 0.00071 0.00023 0.00094 0.00387 D40 -3.12137 -0.00005 -0.00179 -0.00056 -0.00235 -3.12372 D41 0.01299 -0.00013 -0.00005 -0.00055 -0.00060 0.01240 D42 3.01867 -0.00009 0.00334 0.00123 0.00456 3.02323 D43 3.14008 -0.00013 0.00205 0.00011 0.00216 -3.14095 D44 -0.13743 -0.00009 0.00544 0.00188 0.00732 -0.13012 D45 -1.58807 -0.00044 0.00124 -0.00784 -0.00659 -1.59467 D46 2.68978 -0.00024 0.00230 -0.00799 -0.00569 2.68409 D47 0.49084 -0.00030 0.00216 -0.00804 -0.00588 0.48496 D48 0.51423 0.00001 0.00393 -0.00401 -0.00008 0.51414 D49 -1.49111 0.00021 0.00500 -0.00417 0.00082 -1.49028 D50 2.59314 0.00015 0.00485 -0.00422 0.00063 2.59377 D51 2.54367 -0.00008 0.00372 -0.00480 -0.00108 2.54259 D52 0.53834 0.00012 0.00478 -0.00496 -0.00017 0.53816 D53 -1.66060 0.00007 0.00464 -0.00500 -0.00036 -1.66096 D54 2.00673 -0.00004 -0.00413 0.00736 0.00323 2.00996 D55 -0.14683 0.00002 -0.00496 0.00570 0.00074 -0.14609 D56 -2.21220 -0.00012 -0.00482 0.00739 0.00257 -2.20963 D57 -0.65196 -0.00002 -0.00149 0.00120 -0.00029 -0.65225 D58 -2.80625 -0.00053 -0.00365 0.00223 -0.00143 -2.80768 D59 1.30593 -0.00020 -0.00287 0.00243 -0.00044 1.30549 D60 1.39410 0.00016 -0.00247 0.00157 -0.00090 1.39320 D61 -0.76019 -0.00035 -0.00463 0.00260 -0.00203 -0.76222 D62 -2.93120 -0.00002 -0.00385 0.00280 -0.00105 -2.93224 D63 -2.74554 0.00007 -0.00320 0.00144 -0.00175 -2.74729 D64 1.38335 -0.00044 -0.00536 0.00248 -0.00289 1.38046 D65 -0.78766 -0.00010 -0.00458 0.00268 -0.00190 -0.78955 D66 -1.31715 0.00037 0.00919 -0.00945 -0.00025 -1.31740 D67 3.03468 -0.00007 0.00926 -0.01040 -0.00114 3.03354 D68 0.89219 0.00014 0.00998 -0.00983 0.00015 0.89234 D69 2.66401 -0.00051 -0.00369 0.00363 -0.00006 2.66395 D70 0.59543 -0.00030 -0.00196 0.00194 -0.00001 0.59542 D71 -1.48540 0.00005 -0.00138 0.00323 0.00185 -1.48355 D72 -1.49638 -0.00105 -0.00298 0.00160 -0.00138 -1.49776 D73 2.71823 -0.00084 -0.00125 -0.00008 -0.00133 2.71689 D74 0.63740 -0.00049 -0.00067 0.00120 0.00053 0.63792 D75 0.69736 -0.00023 -0.00137 0.00331 0.00195 0.69930 D76 -1.37123 -0.00002 0.00037 0.00163 0.00200 -1.36923 D77 2.83113 0.00033 0.00095 0.00291 0.00386 2.83498 D78 3.12160 0.00006 0.01544 0.00282 0.01826 3.13986 D79 1.11706 -0.00005 0.01454 0.00419 0.01873 1.13579 D80 -1.03190 -0.00068 0.01333 0.00216 0.01549 -1.01642 D81 -2.46871 0.00015 -0.01223 -0.00861 -0.02083 -2.48955 D82 0.83669 0.00003 -0.01659 -0.01078 -0.02737 0.80932 D83 -0.41655 0.00013 -0.01314 -0.00750 -0.02063 -0.43718 D84 2.88885 0.00001 -0.01750 -0.00967 -0.02717 2.86169 D85 1.67589 -0.00028 -0.01485 -0.00777 -0.02262 1.65326 D86 -1.30189 -0.00040 -0.01922 -0.00994 -0.02916 -1.33105 D87 -0.28662 0.00029 0.00441 -0.00481 -0.00040 -0.28702 D88 -2.42137 -0.00082 0.00526 -0.00712 -0.00187 -2.42324 D89 1.78439 -0.00030 0.00563 -0.00674 -0.00110 1.78329 D90 -0.44842 -0.00021 0.01634 0.00937 0.02571 -0.42271 D91 -2.76215 0.00069 0.01610 0.00937 0.02547 -2.73667 D92 1.44540 -0.00067 0.01158 0.00849 0.02007 1.46547 D93 2.65728 0.00159 0.00321 0.00817 0.01138 2.66866 D94 -1.34843 -0.00056 0.00196 0.00816 0.01012 -1.33831 D95 0.75672 0.00364 0.00623 0.00778 0.01402 0.77074 D96 -1.36158 -0.00060 0.01226 -0.00143 0.01083 -1.35076 D97 2.63755 0.00078 0.01606 -0.00303 0.01305 2.65059 D98 0.74660 0.00288 0.01425 -0.00323 0.01101 0.75761 D99 2.43471 -0.00210 0.03324 -0.04984 -0.01661 2.41810 D100 0.13375 -0.00098 0.03695 -0.05236 -0.01540 0.11835 D101 -1.96945 0.00130 0.03705 -0.05138 -0.01433 -1.98377 D102 -3.12468 -0.00011 0.00379 -0.00162 0.00217 -3.12251 D103 -1.24453 0.00125 0.00219 0.00006 0.00225 -1.24228 D104 0.99052 0.00249 0.00383 -0.00120 0.00263 0.99315 D105 -1.29481 0.00117 0.00178 0.00070 0.00247 -1.29234 D106 0.92675 0.00328 0.00374 -0.00012 0.00361 0.93036 D107 3.12429 0.00053 0.00414 -0.00151 0.00264 3.12693 Item Value Threshold Converged? Maximum Force 0.014693 0.002500 NO RMS Force 0.001421 0.001667 YES Maximum Displacement 0.245877 0.010000 NO RMS Displacement 0.060060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364680 0.000000 3 C 6.988184 4.505500 0.000000 4 C 2.669160 2.121777 5.992396 0.000000 5 C 2.306266 3.517335 7.236834 1.410314 0.000000 6 C 2.226292 2.206385 5.211442 1.397105 2.383455 7 C 6.482841 4.113491 1.523775 5.629956 6.920739 8 C 5.933714 4.716833 2.573482 5.751509 6.881081 9 C 4.398485 3.779021 3.228041 4.393515 5.425131 10 C 4.423494 2.551116 3.379442 3.637985 4.885171 11 N 3.538964 4.280634 8.227661 2.417764 1.352603 12 N 1.337692 4.438019 7.658962 2.377850 1.348023 13 N 1.338890 3.528485 5.790189 2.443164 2.814242 14 N 4.030434 1.310710 5.633124 1.381949 2.555573 15 N 3.568353 1.388239 4.120466 2.206461 3.524053 16 O 6.461659 5.430141 3.760716 6.448823 7.556737 17 O 3.980164 4.638432 4.561060 4.748457 5.525740 18 O 11.190446 7.995802 6.110133 9.375881 10.366893 19 O 8.990909 6.254806 5.194120 7.274737 8.123330 20 O 8.343125 4.273492 3.746388 6.211129 7.502260 21 O 9.914401 6.207557 5.717751 7.707393 8.744154 22 O 6.770215 3.723098 3.033095 5.029070 6.129402 23 O 5.694347 2.791212 2.422247 4.471406 5.829575 24 O 7.817271 4.583603 1.448649 6.360594 7.670443 25 O 9.226591 5.888022 3.634345 7.486035 8.645415 26 P 9.758403 6.437458 5.096674 7.835694 8.854005 27 P 7.800546 4.294946 2.650949 5.998948 7.235913 28 H 1.087720 5.399261 7.647138 3.756626 3.270005 29 H 5.424683 1.079963 4.181187 3.176585 4.549786 30 H 7.765073 5.584945 1.094522 6.987601 8.185575 31 H 6.293706 4.152551 1.092804 5.368888 6.518664 32 H 7.423274 4.822431 2.145968 6.495723 7.825268 33 H 6.416305 5.542324 2.675365 6.447925 7.494880 34 H 4.248473 3.731463 3.000073 4.189820 5.152120 35 H 4.648857 3.089708 4.239056 4.049596 5.224517 36 H 3.837214 5.260581 9.069756 3.314847 2.037836 37 H 4.346536 4.085870 8.142127 2.622427 2.046530 38 H 7.412697 6.197330 3.912781 7.345711 8.484659 39 H 3.004123 4.353191 5.082155 4.058989 4.679073 40 H 11.220003 8.334220 6.212838 9.580399 10.511629 41 H 8.010599 5.362665 4.522801 6.334602 7.201724 42 H 8.941626 4.869466 4.587901 6.691945 7.906597 6 7 8 9 10 6 C 0.000000 7 C 4.668708 0.000000 8 C 4.535142 1.545644 0.000000 9 C 3.101082 2.388611 1.537759 0.000000 10 C 2.548606 2.344019 2.374681 1.548026 0.000000 11 N 3.646445 8.011722 8.112417 6.696899 6.050630 12 N 2.683430 7.271198 6.940926 5.411951 5.189209 13 N 1.346291 5.179817 4.632037 3.100845 3.116479 14 N 2.294689 5.362567 5.850858 4.730250 3.663786 15 N 1.380392 3.492358 3.681662 2.525345 1.465513 16 O 5.179066 2.445357 1.414750 2.391314 2.919066 17 O 3.353245 3.646258 2.439023 1.391318 2.486433 18 O 9.456666 7.450484 8.669218 8.948034 8.699055 19 O 7.453015 6.489742 7.517554 7.411980 7.207295 20 O 6.203902 4.290708 5.768338 5.927287 5.064111 21 O 8.012187 6.708575 8.074365 8.112393 7.451475 22 O 4.967881 4.016263 5.055970 4.828910 4.464012 23 O 3.654407 1.438175 2.386107 2.373113 1.417313 24 O 5.837596 2.409362 3.815964 4.394511 4.101125 25 O 7.343433 4.898747 6.185784 6.535989 6.243516 26 P 7.967908 6.330060 7.583145 7.705115 7.321361 27 P 5.814814 3.655209 4.993744 5.170724 4.692007 28 H 3.214151 7.115171 6.361772 4.866055 5.141521 29 H 3.231172 3.847745 4.771536 4.156554 2.827666 30 H 6.135308 2.171776 2.857246 3.814871 4.255929 31 H 4.645498 2.174277 2.846990 3.015664 3.308456 32 H 5.566434 1.096315 2.185595 3.299293 3.102402 33 H 5.231115 2.214338 1.099591 2.191852 3.344334 34 H 3.032524 2.708044 2.149075 1.103356 2.151231 35 H 2.967068 2.956824 2.813322 2.176303 1.097207 36 H 4.419704 8.881000 8.888714 7.430383 6.905602 37 H 3.995002 8.009176 8.299701 6.974670 6.184262 38 H 6.102335 2.730490 1.949525 3.237742 3.759130 39 H 2.687469 4.273522 3.265870 1.908335 2.667883 40 H 9.610915 7.640729 8.739533 9.008442 8.917639 41 H 6.474769 5.747220 6.711743 6.500660 6.299906 42 H 6.849515 5.249854 6.709246 6.809076 5.947894 11 12 13 14 15 11 N 0.000000 12 N 2.324765 0.000000 13 N 4.165970 2.410601 0.000000 14 N 3.064932 3.717584 3.589464 0.000000 15 N 4.623759 4.041656 2.460304 2.261853 0.000000 16 O 8.815806 7.543494 5.161040 6.582595 4.361243 17 O 6.868186 5.195481 2.802549 5.397151 3.259635 18 O 10.671975 11.231167 10.404766 8.492903 8.582386 19 O 8.405916 8.944319 8.355623 6.547809 6.812747 20 O 7.987813 8.473333 7.357879 5.109870 5.020526 21 O 8.917901 9.797825 9.161913 6.601234 7.104742 22 O 6.710086 6.916875 5.930520 4.328452 4.142244 23 O 6.857305 6.331295 4.423705 4.082932 2.330088 24 O 8.497174 8.308330 6.659205 5.692535 4.624148 25 O 9.182369 9.446282 8.278909 6.644248 6.317736 26 P 9.163106 9.764242 8.979288 6.914086 7.096342 27 P 7.853669 8.046472 6.807657 5.152371 4.724961 28 H 4.381298 2.057691 2.060276 5.117207 4.488352 29 H 5.193184 5.514427 4.513236 2.128863 2.148966 30 H 9.206678 8.515026 6.571373 6.698557 5.112910 31 H 7.493303 6.910095 5.193447 5.124126 3.742445 32 H 8.889236 8.213622 6.100790 6.118925 4.323127 33 H 8.732568 7.462793 5.189738 6.614666 4.508236 34 H 6.376393 5.162769 3.079510 4.547793 2.614336 35 H 6.388521 5.457527 3.380249 4.127787 2.097895 36 H 1.008935 2.507593 4.711919 4.063448 5.508951 37 H 1.008881 3.234111 4.765820 2.782986 4.721957 38 H 9.730057 8.494217 6.112591 7.398152 5.214861 39 H 6.030943 4.246370 1.887887 4.899369 2.979787 40 H 10.849097 11.293128 10.468219 8.810120 8.812601 41 H 7.558026 7.995723 7.365513 5.667677 5.864387 42 H 8.247565 8.952178 8.043836 5.519927 5.754945 16 17 18 19 20 16 O 0.000000 17 O 2.697444 0.000000 18 O 9.842523 10.290755 0.000000 19 O 8.819623 8.666184 2.496332 0.000000 20 O 6.633420 7.278973 4.578697 4.114220 0.000000 21 O 9.141903 9.458640 2.605279 2.659736 2.824662 22 O 6.302036 6.123684 4.495276 2.755519 2.656849 23 O 3.066356 3.606509 7.635182 6.443337 3.870174 24 O 4.816259 5.772474 5.114399 4.548696 2.475306 25 O 7.311654 7.910165 2.573302 2.564013 2.541040 26 P 8.760655 9.050410 1.591182 1.595891 3.238106 27 P 6.095504 6.551994 4.069416 3.211334 1.593831 28 H 6.801350 4.173317 12.030163 9.819036 9.302994 29 H 5.461158 5.192865 7.381427 5.901381 3.338622 30 H 3.956523 5.018424 6.223851 5.573744 4.513801 31 H 4.206069 4.325160 6.020406 4.698456 3.976709 32 H 2.537212 4.411432 7.689979 7.054752 4.413689 33 H 2.085587 2.884374 8.620052 7.519138 6.272838 34 H 3.321507 2.076909 8.308776 6.617923 5.728327 35 H 2.805750 2.621723 9.633206 8.227732 5.745055 36 H 9.592513 7.486296 11.410900 9.080835 8.933628 37 H 9.049049 7.323485 10.112066 7.911448 7.461339 38 H 0.969322 3.590301 9.897167 9.095161 6.862922 39 H 3.618215 0.986823 10.497155 8.694297 7.482267 40 H 9.971157 10.311266 0.972973 2.464183 5.220565 41 H 8.026816 7.733588 3.323961 0.990310 3.761606 42 H 7.612237 8.156757 4.049026 3.769541 0.990132 21 22 23 24 25 21 O 0.000000 22 O 3.508966 0.000000 23 O 6.419743 3.745856 0.000000 24 O 4.522617 2.625641 2.838067 0.000000 25 O 2.553015 2.546893 5.109378 2.549166 0.000000 26 P 1.481379 3.060175 6.309870 4.071243 1.663256 27 P 3.091793 1.491851 3.583936 1.584866 1.638674 28 H 10.879824 7.644613 6.466655 8.596405 10.065240 29 H 5.483522 3.395425 2.521687 3.958083 5.233315 30 H 6.257262 3.818230 3.377712 2.050694 3.908438 31 H 5.629605 2.480942 2.686224 2.088120 3.695199 32 H 6.963238 4.716420 2.053580 2.603738 5.141034 33 H 8.351748 5.300156 3.307590 4.067761 6.251783 34 H 7.611808 4.176762 2.747446 4.197163 6.030840 35 H 8.276928 5.473820 2.071544 4.895991 7.143364 36 H 9.733415 7.529810 7.774281 9.395216 10.017242 37 H 8.234572 6.353235 6.805349 8.240594 8.736206 38 H 9.359992 6.705861 3.628669 4.902242 7.393681 39 H 9.543548 6.173358 3.965898 6.215624 8.193098 40 H 3.405042 4.685581 7.927593 5.402675 2.957789 41 H 2.997390 1.895120 5.628344 4.029017 2.579405 42 H 1.963100 2.984934 4.815493 3.294910 2.542170 26 27 28 29 30 26 P 0.000000 27 P 2.746332 0.000000 28 H 10.642708 8.676361 0.000000 29 H 5.832073 3.635902 6.443046 0.000000 30 H 5.455850 3.342907 8.330337 5.273364 0.000000 31 H 4.927544 2.671518 6.952078 4.028819 1.788748 32 H 6.663791 4.033364 8.050106 4.384361 2.504256 33 H 7.675005 5.276634 6.739505 5.618482 2.572501 34 H 7.088506 4.756639 4.747117 4.166796 3.588275 35 H 8.250001 5.579051 5.295083 3.340867 5.044092 36 H 9.937653 8.737722 4.488894 6.189454 10.015755 37 H 8.597434 7.455341 5.266458 4.856859 9.155000 38 H 8.929545 6.324388 7.735692 6.109894 3.881970 39 H 9.190867 6.786286 3.200345 5.081698 5.650224 40 H 2.157676 4.448763 12.003198 7.814707 6.223464 41 H 2.132324 2.708546 8.841001 5.092056 5.017504 42 H 2.726804 2.119184 9.927355 3.965234 5.295840 31 32 33 34 35 31 H 0.000000 32 H 3.065787 0.000000 33 H 2.864618 2.793354 0.000000 34 H 2.435306 3.766414 2.410849 0.000000 35 H 4.323093 3.428735 3.868805 3.047196 0.000000 36 H 8.284624 9.788855 9.454810 7.071455 7.232632 37 H 7.440703 8.842657 8.948612 6.632780 6.569608 38 H 4.533073 2.499563 2.282790 4.051230 3.670186 39 H 4.682497 5.118880 3.724416 2.283873 2.829754 40 H 6.028801 7.952949 8.577767 8.290865 9.899707 41 H 3.916565 6.405210 6.758639 5.692272 7.334641 42 H 4.718057 5.388263 7.170560 6.528761 6.645975 36 37 38 39 40 36 H 0.000000 37 H 1.743747 0.000000 38 H 10.520097 9.927773 0.000000 39 H 6.594608 6.562129 4.539992 0.000000 40 H 11.539720 10.347479 10.021284 10.516001 0.000000 41 H 8.251583 7.118222 8.369385 7.728799 3.321036 42 H 9.167112 7.628373 7.841559 8.304773 4.792112 41 42 41 H 0.000000 42 H 3.607980 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.008014 -1.258122 -1.140687 2 6 0 1.466927 -0.938928 1.390961 3 6 0 -0.973138 2.308569 -0.558238 4 6 0 3.019153 -2.043445 0.456846 5 6 0 3.934007 -2.986610 -0.055469 6 6 0 3.223878 -0.715157 0.075216 7 6 0 0.175146 2.813056 0.307110 8 6 0 1.365215 3.381594 -0.498814 9 6 0 2.248387 2.133812 -0.665391 10 6 0 2.040394 1.451361 0.708430 11 7 0 3.858345 -4.301626 0.252010 12 7 0 4.928209 -2.563975 -0.861762 13 7 0 4.210051 -0.266950 -0.724203 14 7 0 1.914767 -2.165615 1.278543 15 7 0 2.205085 -0.004538 0.677349 16 8 0 2.088688 4.334735 0.255922 17 8 0 3.565943 2.448264 -0.983089 18 8 0 -6.174358 -0.872239 -0.962584 19 8 0 -3.953660 -1.814612 -1.604540 20 8 0 -2.674920 0.004904 1.856817 21 8 0 -4.667580 -1.783693 0.957404 22 8 0 -1.705975 -0.634555 -0.532971 23 8 0 0.704125 1.729165 1.090507 24 8 0 -2.024343 1.829595 0.315910 25 8 0 -4.031480 0.367789 -0.260951 26 15 0 -4.719745 -1.141949 -0.376734 27 15 0 -2.494192 0.316021 0.304129 28 1 0 5.826686 -0.964663 -1.793981 29 1 0 0.600035 -0.635857 1.959263 30 1 0 -1.404315 3.121179 -1.151305 31 1 0 -0.647747 1.501747 -1.219584 32 1 0 -0.210383 3.565872 1.004635 33 1 0 1.059221 3.788183 -1.473572 34 1 0 1.778711 1.487680 -1.426516 35 1 0 2.740959 1.875474 1.438635 36 1 0 4.459515 -4.947057 -0.237850 37 1 0 3.049077 -4.649985 0.743511 38 1 0 1.575661 5.156843 0.278909 39 1 0 4.031432 1.581762 -1.062548 40 1 0 -6.174562 -0.798712 -1.932774 41 1 0 -2.985189 -1.626608 -1.518325 42 1 0 -3.364670 -0.699599 1.947822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2416257 0.0984222 0.0765765 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3138.3513519274 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95961546 A.U. after 11 cycles Convg = 0.8261D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010230462 RMS 0.001051964 Step number 47 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 1.38D-01 DXMaxT set to 4.25D-01 Eigenvalues --- 0.00149 0.00238 0.00346 0.00488 0.00579 Eigenvalues --- 0.00751 0.00828 0.01406 0.01567 0.01893 Eigenvalues --- 0.02109 0.02191 0.02234 0.02373 0.02378 Eigenvalues --- 0.02704 0.02796 0.02897 0.03045 0.03254 Eigenvalues --- 0.03599 0.03769 0.04245 0.04494 0.05148 Eigenvalues --- 0.05196 0.05379 0.05509 0.05581 0.05591 Eigenvalues --- 0.05914 0.06086 0.06393 0.06619 0.07240 Eigenvalues --- 0.07419 0.07785 0.08803 0.09643 0.10618 Eigenvalues --- 0.11799 0.13655 0.13850 0.13864 0.14349 Eigenvalues --- 0.15018 0.15256 0.15926 0.15996 0.15999 Eigenvalues --- 0.16010 0.16051 0.16109 0.16208 0.16343 Eigenvalues --- 0.16933 0.17130 0.17747 0.18458 0.19145 Eigenvalues --- 0.20072 0.21738 0.22072 0.22675 0.23308 Eigenvalues --- 0.23634 0.23894 0.24038 0.25007 0.25017 Eigenvalues --- 0.25533 0.25924 0.26075 0.26625 0.26897 Eigenvalues --- 0.28066 0.29192 0.30966 0.33994 0.34053 Eigenvalues --- 0.34183 0.34239 0.34311 0.34325 0.37283 Eigenvalues --- 0.39149 0.39297 0.40057 0.41356 0.43147 Eigenvalues --- 0.44029 0.44455 0.44653 0.45690 0.48525 Eigenvalues --- 0.50348 0.51040 0.51155 0.51587 0.52633 Eigenvalues --- 0.53148 0.53966 0.55015 0.55726 0.57799 Eigenvalues --- 0.61138 0.62235 0.64506 0.65196 0.74605 Eigenvalues --- 0.76415 0.78475 0.81076 0.89226 0.95880 Eigenvalues --- 0.98641 0.99380 0.99891 1.01414 1.16207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.78838 -0.31476 -0.30954 -0.16407 Cosine: 0.996 > 0.710 Length: 0.929 GDIIS step was calculated using 4 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.06946852 RMS(Int)= 0.00120929 Iteration 2 RMS(Cart)= 0.00461127 RMS(Int)= 0.00001818 Iteration 3 RMS(Cart)= 0.00001218 RMS(Int)= 0.00001789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52787 -0.00013 -0.00007 0.00010 0.00004 2.52791 R2 2.53014 0.00008 0.00013 -0.00007 0.00005 2.53019 R3 2.05549 -0.00010 -0.00015 -0.00023 -0.00038 2.05512 R4 2.47688 0.00019 0.00005 0.00023 0.00027 2.47715 R5 2.62339 -0.00012 -0.00016 -0.00066 -0.00082 2.62257 R6 2.04083 0.00001 -0.00041 -0.00047 -0.00088 2.03996 R7 2.87952 -0.00027 0.00151 -0.00146 0.00005 2.87957 R8 2.73755 0.00000 -0.00035 0.00000 -0.00035 2.73720 R9 2.06835 -0.00012 -0.00021 -0.00048 -0.00070 2.06765 R10 2.06510 0.00000 -0.00004 -0.00043 -0.00047 2.06463 R11 2.66511 0.00007 -0.00013 -0.00018 -0.00032 2.66479 R12 2.64015 0.00017 0.00007 0.00036 0.00043 2.64058 R13 2.61150 -0.00035 -0.00013 -0.00050 -0.00064 2.61087 R14 2.55605 0.00008 0.00026 0.00014 0.00040 2.55645 R15 2.54739 -0.00001 -0.00000 -0.00007 -0.00007 2.54732 R16 2.54412 -0.00028 -0.00001 0.00010 0.00009 2.54421 R17 2.60856 -0.00039 -0.00012 -0.00031 -0.00042 2.60814 R18 2.92084 -0.00027 -0.00013 -0.00059 -0.00071 2.92014 R19 2.71776 0.00008 0.00050 -0.00091 -0.00041 2.71735 R20 2.07173 -0.00003 -0.00018 0.00005 -0.00013 2.07160 R21 2.90594 -0.00041 -0.00053 -0.00074 -0.00126 2.90469 R22 2.67349 0.00030 -0.00050 -0.00000 -0.00050 2.67299 R23 2.07793 -0.00006 -0.00004 -0.00023 -0.00027 2.07766 R24 2.92535 0.00009 0.00064 0.00052 0.00116 2.92650 R25 2.62921 -0.00040 -0.00033 -0.00049 -0.00082 2.62839 R26 2.08504 0.00050 0.00022 0.00028 0.00050 2.08554 R27 2.76942 -0.00008 0.00066 -0.00002 0.00064 2.77006 R28 2.67833 -0.00008 0.00017 0.00020 0.00035 2.67868 R29 2.07342 -0.00015 -0.00006 -0.00024 -0.00030 2.07312 R30 1.90661 0.00002 -0.00004 -0.00019 -0.00024 1.90637 R31 1.90651 -0.00001 -0.00005 -0.00020 -0.00025 1.90626 R32 1.83175 0.00004 -0.00002 0.00002 -0.00000 1.83175 R33 1.86483 0.00040 -0.00007 -0.00021 -0.00027 1.86455 R34 3.00690 0.00023 -0.00113 -0.00183 -0.00295 3.00395 R35 1.83865 -0.00051 -0.00034 -0.00064 -0.00098 1.83767 R36 3.01580 0.00046 0.00004 -0.00076 -0.00072 3.01508 R37 1.87142 0.00210 -0.00049 0.00064 0.00014 1.87156 R38 3.01190 -0.00171 -0.00070 -0.00009 -0.00079 3.01111 R39 1.87108 -0.00006 0.00180 0.00142 0.00322 1.87430 R40 2.79940 0.00015 0.00107 0.00090 0.00197 2.80137 R41 2.81919 -0.00015 -0.00093 -0.00012 -0.00105 2.81814 R42 2.99496 -0.00073 0.00101 0.00107 0.00208 2.99704 R43 3.14310 -0.00225 -0.00218 -0.00183 -0.00401 3.13909 R44 3.09664 0.00722 0.00813 0.00336 0.01149 3.10813 A1 2.24242 0.00008 -0.00013 0.00026 0.00013 2.24254 A2 2.01918 -0.00000 0.00006 0.00003 0.00009 2.01927 A3 2.02158 -0.00008 0.00008 -0.00029 -0.00021 2.02137 A4 1.98686 -0.00006 0.00007 -0.00034 -0.00026 1.98660 A5 2.19203 -0.00001 -0.00037 0.00018 -0.00020 2.19183 A6 2.10416 0.00007 0.00033 0.00018 0.00051 2.10467 A7 1.88979 -0.00004 0.00307 0.00503 0.00808 1.89788 A8 1.93775 0.00009 -0.00220 -0.00375 -0.00593 1.93182 A9 1.94307 -0.00000 0.00057 0.00071 0.00126 1.94433 A10 1.86145 0.00012 -0.00337 -0.00375 -0.00711 1.85434 A11 1.91467 -0.00020 0.00148 -0.00104 0.00041 1.91508 A12 1.91508 0.00003 0.00037 0.00264 0.00302 1.91810 A13 2.02811 0.00000 -0.00003 0.00003 -0.00000 2.02811 A14 2.31213 0.00002 0.00014 -0.00013 0.00002 2.31215 A15 1.94289 -0.00002 -0.00012 0.00010 -0.00002 1.94287 A16 2.13095 0.00004 0.00004 -0.00007 -0.00003 2.13092 A17 2.07834 -0.00002 0.00014 0.00005 0.00019 2.07853 A18 2.07377 -0.00003 -0.00017 0.00002 -0.00016 2.07361 A19 2.19698 -0.00004 -0.00010 -0.00004 -0.00014 2.19684 A20 1.83603 0.00003 0.00012 -0.00048 -0.00035 1.83568 A21 2.25011 0.00001 -0.00002 0.00050 0.00047 2.25058 A22 1.98875 0.00018 -0.00026 0.00085 0.00059 1.98934 A23 1.91453 -0.00043 0.00448 0.00091 0.00541 1.91994 A24 1.90039 -0.00005 -0.00247 -0.00268 -0.00516 1.89523 A25 1.85256 0.00012 -0.00022 -0.00076 -0.00106 1.85150 A26 1.92829 0.00013 -0.00078 0.00202 0.00124 1.92953 A27 1.87580 0.00004 -0.00059 -0.00030 -0.00087 1.87493 A28 1.77237 0.00003 0.00038 -0.00015 0.00018 1.77255 A29 1.94270 0.00007 0.00010 -0.00062 -0.00051 1.94218 A30 1.96489 -0.00006 -0.00020 0.00072 0.00054 1.96543 A31 1.88679 -0.00003 -0.00075 0.00044 -0.00029 1.88650 A32 1.94318 -0.00003 0.00023 -0.00058 -0.00034 1.94284 A33 1.94561 0.00002 0.00022 0.00014 0.00035 1.94596 A34 1.75628 0.00015 0.00006 0.00137 0.00137 1.75765 A35 1.96624 -0.00034 -0.00137 0.00166 0.00032 1.96656 A36 1.88118 -0.00022 -0.00017 -0.00191 -0.00208 1.87911 A37 2.01476 0.00043 -0.00014 -0.00133 -0.00144 2.01332 A38 1.87218 -0.00024 0.00113 0.00142 0.00256 1.87473 A39 1.95837 0.00018 0.00051 -0.00105 -0.00056 1.95782 A40 1.98672 0.00047 0.00064 -0.00202 -0.00136 1.98537 A41 1.85408 -0.00006 0.00059 0.00259 0.00310 1.85718 A42 1.91179 -0.00010 -0.00123 -0.00044 -0.00167 1.91012 A43 1.88220 -0.00049 0.00116 0.00012 0.00131 1.88351 A44 1.90325 0.00014 -0.00103 0.00113 0.00009 1.90334 A45 1.92497 0.00002 -0.00004 -0.00140 -0.00142 1.92355 A46 2.06944 -0.00003 0.00000 -0.00024 -0.00026 2.06918 A47 2.08439 0.00003 0.00008 -0.00010 -0.00005 2.08434 A48 2.08702 -0.00000 -0.00012 -0.00010 -0.00025 2.08677 A49 2.06551 -0.00005 -0.00001 -0.00012 -0.00013 2.06538 A50 1.95500 0.00003 0.00014 -0.00019 -0.00004 1.95495 A51 1.81451 -0.00001 0.00001 0.00012 0.00013 1.81464 A52 1.84436 0.00006 -0.00008 0.00062 0.00053 1.84489 A53 2.21181 -0.00014 0.00175 0.00144 0.00315 2.21496 A54 2.21882 0.00010 -0.00133 -0.00083 -0.00219 2.21662 A55 1.88956 0.00010 0.00025 0.00043 0.00068 1.89024 A56 1.84069 0.00109 0.00043 -0.00168 -0.00125 1.83944 A57 1.96074 0.00017 0.00255 0.00248 0.00503 1.96577 A58 1.89911 -0.00056 -0.00192 -0.00227 -0.00419 1.89493 A59 1.88328 0.00277 -0.00099 -0.00175 -0.00274 1.88054 A60 1.92587 -0.00010 -0.00012 0.00041 0.00013 1.92600 A61 2.12516 -0.00096 -0.00024 0.00318 0.00295 2.12810 A62 1.96442 0.01023 0.00098 0.00085 0.00183 1.96625 A63 1.79981 0.00130 0.00240 0.00132 0.00372 1.80352 A64 2.02329 -0.00168 -0.00229 -0.00102 -0.00332 2.01998 A65 1.82354 -0.00186 0.00087 0.00030 0.00117 1.82471 A66 2.08677 -0.00035 -0.00222 -0.00029 -0.00251 2.08426 A67 1.81060 0.00029 -0.00155 -0.00246 -0.00402 1.80658 A68 1.89226 0.00219 0.00312 0.00201 0.00513 1.89739 A69 2.07392 -0.00073 0.00231 -0.00063 0.00166 2.07558 A70 1.78523 0.00086 0.00073 0.00508 0.00579 1.79103 A71 1.80876 0.00275 -0.00137 -0.00004 -0.00140 1.80736 A72 2.04435 -0.00076 0.00023 0.00064 0.00084 2.04519 A73 1.89895 0.00097 -0.00133 0.00025 -0.00108 1.89786 A74 1.82400 -0.00307 -0.00107 -0.00613 -0.00720 1.81681 D1 -0.00503 0.00005 0.00022 0.00011 0.00034 -0.00469 D2 3.14041 -0.00001 -0.00002 -0.00058 -0.00061 3.13980 D3 0.00137 -0.00002 0.00049 0.00043 0.00091 0.00228 D4 3.13912 0.00004 0.00074 0.00112 0.00186 3.14097 D5 0.01066 -0.00003 0.00005 -0.00196 -0.00191 0.00874 D6 3.13459 -0.00015 0.00192 -0.00077 0.00114 3.13573 D7 -0.01515 0.00008 0.00041 0.00144 0.00186 -0.01330 D8 -3.02668 -0.00006 -0.00206 -0.00818 -0.01027 -3.03695 D9 -3.14007 0.00019 -0.00135 0.00032 -0.00102 -3.14109 D10 0.13159 0.00005 -0.00382 -0.00930 -0.01314 0.11844 D11 -3.12338 -0.00039 0.03654 0.00565 0.04219 -3.08119 D12 1.08596 -0.00036 0.03386 0.00544 0.03932 1.12528 D13 -0.96231 -0.00013 0.03344 0.00683 0.04029 -0.92202 D14 -1.08551 -0.00022 0.03305 0.00200 0.03504 -1.05047 D15 3.12383 -0.00018 0.03037 0.00179 0.03217 -3.12719 D16 1.07556 0.00004 0.02995 0.00318 0.03314 1.10870 D17 1.05368 -0.00011 0.03238 0.00324 0.03559 1.08927 D18 -1.02017 -0.00007 0.02970 0.00302 0.03272 -0.98745 D19 -3.06844 0.00015 0.02928 0.00442 0.03370 -3.03474 D20 -2.05907 0.00067 -0.01113 0.08829 0.07714 -1.98192 D21 2.13759 0.00052 -0.00832 0.09210 0.08379 2.22137 D22 0.06462 0.00052 -0.00763 0.09166 0.08404 0.14866 D23 3.12525 -0.00002 0.00085 0.00018 0.00103 3.12629 D24 0.00103 -0.00005 0.00036 0.00024 0.00061 0.00164 D25 -0.02839 -0.00005 -0.00003 0.00024 0.00021 -0.02818 D26 3.13058 -0.00008 -0.00052 0.00030 -0.00021 3.13037 D27 -0.00504 0.00008 0.00042 0.00035 0.00077 -0.00428 D28 3.12526 0.00006 0.00005 -0.00089 -0.00083 3.12443 D29 -3.13710 0.00011 0.00112 0.00031 0.00142 -3.13568 D30 -0.00679 0.00008 0.00075 -0.00093 -0.00019 -0.00698 D31 -3.13210 -0.00000 0.00035 0.00170 0.00205 -3.13005 D32 -0.00211 -0.00003 -0.00050 0.00176 0.00126 -0.00085 D33 3.00043 0.00000 -0.00018 -0.00086 -0.00103 2.99939 D34 0.16840 0.00001 0.00025 0.00074 0.00099 0.16939 D35 -0.15849 0.00003 0.00031 -0.00092 -0.00061 -0.15910 D36 -2.99052 0.00003 0.00074 0.00068 0.00142 -2.98910 D37 0.00342 -0.00001 -0.00066 -0.00046 -0.00111 0.00231 D38 -3.12137 -0.00004 -0.00113 -0.00040 -0.00152 -3.12289 D39 0.00387 -0.00005 -0.00080 -0.00065 -0.00145 0.00242 D40 -3.12372 -0.00002 -0.00035 0.00089 0.00054 -3.12318 D41 0.01240 -0.00009 -0.00067 -0.00024 -0.00091 0.01148 D42 3.02323 0.00003 0.00212 0.00966 0.01175 3.03498 D43 -3.14095 -0.00012 -0.00106 -0.00154 -0.00259 3.13965 D44 -0.13012 0.00000 0.00173 0.00836 0.01008 -0.12004 D45 -1.59467 0.00026 -0.00359 0.00900 0.00541 -1.58925 D46 2.68409 0.00025 -0.00296 0.00882 0.00586 2.68995 D47 0.48496 0.00021 -0.00318 0.00856 0.00538 0.49034 D48 0.51414 -0.00009 0.00169 0.01012 0.01181 0.52595 D49 -1.49028 -0.00009 0.00231 0.00994 0.01225 -1.47803 D50 2.59377 -0.00014 0.00209 0.00968 0.01177 2.60555 D51 2.54259 0.00009 0.00047 0.01036 0.01082 2.55341 D52 0.53816 0.00008 0.00109 0.01018 0.01127 0.54943 D53 -1.66096 0.00004 0.00087 0.00992 0.01078 -1.65018 D54 2.00996 0.00006 -0.00095 -0.01847 -0.01941 1.99055 D55 -0.14609 0.00002 -0.00309 -0.01955 -0.02265 -0.16874 D56 -2.20963 -0.00021 -0.00178 -0.02135 -0.02312 -2.23275 D57 -0.65225 0.00014 0.00035 0.00210 0.00247 -0.64978 D58 -2.80768 -0.00030 0.00117 0.00199 0.00317 -2.80450 D59 1.30549 -0.00013 0.00157 0.00360 0.00517 1.31066 D60 1.39320 0.00022 0.00034 0.00151 0.00186 1.39506 D61 -0.76222 -0.00022 0.00116 0.00141 0.00257 -0.75966 D62 -2.93224 -0.00006 0.00156 0.00302 0.00456 -2.92768 D63 -2.74729 0.00020 0.00026 0.00160 0.00188 -2.74541 D64 1.38046 -0.00024 0.00108 0.00150 0.00259 1.38305 D65 -0.78955 -0.00007 0.00148 0.00311 0.00459 -0.78497 D66 -1.31740 0.00017 0.00475 0.00604 0.01077 -1.30663 D67 3.03354 0.00012 0.00466 0.00629 0.01097 3.04451 D68 0.89234 0.00017 0.00473 0.00663 0.01136 0.90370 D69 2.66395 -0.00051 -0.00007 -0.01292 -0.01300 2.65095 D70 0.59542 -0.00014 -0.00225 -0.01362 -0.01590 0.57952 D71 -1.48355 -0.00008 -0.00189 -0.01320 -0.01508 -1.49863 D72 -1.49776 -0.00060 -0.00178 -0.01065 -0.01244 -1.51020 D73 2.71689 -0.00024 -0.00396 -0.01135 -0.01533 2.70157 D74 0.63792 -0.00017 -0.00359 -0.01093 -0.01451 0.62341 D75 0.69930 -0.00025 -0.00028 -0.01186 -0.01214 0.68716 D76 -1.36923 0.00012 -0.00247 -0.01256 -0.01504 -1.38427 D77 2.83498 0.00018 -0.00210 -0.01213 -0.01422 2.82076 D78 3.13986 0.00003 -0.00988 0.00458 -0.00532 3.13453 D79 1.13579 -0.00021 -0.00888 0.00251 -0.00635 1.12944 D80 -1.01642 -0.00038 -0.01074 0.00252 -0.00822 -1.02464 D81 -2.48955 0.00030 0.00564 0.01177 0.01744 -2.47211 D82 0.80932 0.00014 0.00248 -0.00002 0.00249 0.81181 D83 -0.43718 0.00019 0.00752 0.01387 0.02136 -0.41582 D84 2.86169 0.00002 0.00437 0.00207 0.00641 2.86810 D85 1.65326 0.00001 0.00757 0.01290 0.02047 1.67373 D86 -1.33105 -0.00016 0.00441 0.00110 0.00552 -1.32554 D87 -0.28702 0.00013 0.00343 0.02099 0.02443 -0.26259 D88 -2.42324 -0.00013 0.00170 0.02186 0.02355 -2.39968 D89 1.78329 -0.00001 0.00227 0.02122 0.02348 1.80677 D90 -0.42271 -0.00042 -0.00864 0.00817 -0.00047 -0.42318 D91 -2.73667 0.00020 -0.00599 0.00819 0.00220 -2.73448 D92 1.46547 -0.00027 -0.00921 0.00606 -0.00314 1.46233 D93 2.66866 0.00112 0.02052 0.01915 0.03967 2.70833 D94 -1.33831 -0.00027 0.01783 0.01874 0.03657 -1.30174 D95 0.77074 0.00260 0.01928 0.01920 0.03848 0.80922 D96 -1.35076 -0.00051 0.00265 -0.00254 0.00012 -1.35064 D97 2.65059 0.00030 -0.00007 -0.00758 -0.00766 2.64293 D98 0.75761 0.00246 0.00126 -0.00264 -0.00138 0.75623 D99 2.41810 -0.00135 0.02036 -0.07126 -0.05088 2.36722 D100 0.11835 -0.00055 0.01644 -0.07536 -0.05892 0.05943 D101 -1.98377 0.00096 0.01880 -0.07148 -0.05269 -2.03646 D102 -3.12251 -0.00020 -0.00886 -0.00610 -0.01496 -3.13747 D103 -1.24228 0.00067 -0.00651 -0.00543 -0.01193 -1.25421 D104 0.99315 0.00168 -0.00833 -0.00615 -0.01449 0.97865 D105 -1.29234 0.00123 0.00590 0.01093 0.01683 -1.27551 D106 0.93036 0.00260 0.00707 0.01029 0.01735 0.94770 D107 3.12693 0.00037 0.00593 0.00747 0.01341 3.14034 Item Value Threshold Converged? Maximum Force 0.010230 0.002500 NO RMS Force 0.001052 0.001667 YES Maximum Displacement 0.299867 0.010000 NO RMS Displacement 0.069586 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364545 0.000000 3 C 6.967185 4.470996 0.000000 4 C 2.669125 2.121726 5.957170 0.000000 5 C 2.306161 3.517125 7.199649 1.410146 0.000000 6 C 2.226321 2.206304 5.187899 1.397333 2.383505 7 C 6.475989 4.099673 1.523803 5.616686 6.906775 8 C 5.931294 4.709082 2.573687 5.743940 6.872784 9 C 4.396168 3.775139 3.224500 4.388577 5.419249 10 C 4.421390 2.553048 3.373561 3.638153 4.884680 11 N 3.539035 4.280610 8.184155 2.417782 1.352814 12 N 1.337711 4.437903 7.628662 2.377806 1.347985 13 N 1.338919 3.528479 5.774931 2.443321 2.814247 14 N 4.030069 1.310853 5.592673 1.381612 2.555121 15 N 3.568282 1.387806 4.100192 2.206170 3.523618 16 O 6.467390 5.432072 3.761527 6.453063 7.561577 17 O 3.987064 4.641542 4.558368 4.753724 5.531256 18 O 11.163990 7.883419 6.147854 9.279022 10.269748 19 O 8.952154 6.091178 5.234714 7.135650 7.987988 20 O 8.384209 4.283267 3.735316 6.250549 7.553390 21 O 9.915916 6.113913 5.727382 7.656426 8.708829 22 O 6.743979 3.575791 3.035796 4.931988 6.049303 23 O 5.695705 2.791834 2.426696 4.472612 5.830602 24 O 7.840718 4.602531 1.448466 6.378953 7.686564 25 O 9.210197 5.814182 3.659766 7.425797 8.586220 26 P 9.740303 6.323719 5.123878 7.749839 8.774781 27 P 7.802001 4.236714 2.653932 5.968397 7.213188 28 H 1.087521 5.398908 7.631358 3.756393 3.269777 29 H 5.424166 1.079498 4.147730 3.176003 4.549028 30 H 7.717926 5.544425 1.094154 6.935783 8.127669 31 H 6.263294 4.083627 1.092554 5.305452 6.455908 32 H 7.424524 4.818558 2.142131 6.492641 7.821591 33 H 6.410287 5.529064 2.677591 6.433718 7.479003 34 H 4.238324 3.722212 2.996449 4.175168 5.134753 35 H 4.641025 3.099178 4.241978 4.052759 5.226019 36 H 3.836937 5.260221 9.025164 3.314576 2.037769 37 H 4.346381 4.085905 8.093882 2.622470 2.046583 38 H 7.418710 6.192386 3.912572 7.345499 8.486014 39 H 3.012020 4.355572 5.077542 4.064725 4.685795 40 H 11.188566 8.213041 6.266969 9.467458 10.393118 41 H 7.970699 5.180555 4.578692 6.181974 7.055557 42 H 8.974539 4.850835 4.582080 6.711210 7.940884 6 7 8 9 10 6 C 0.000000 7 C 4.660255 0.000000 8 C 4.531373 1.545270 0.000000 9 C 3.098693 2.387984 1.537093 0.000000 10 C 2.547324 2.344096 2.375988 1.548638 0.000000 11 N 3.646727 7.995355 8.102291 6.690073 6.050942 12 N 2.683578 7.260365 6.935154 5.407449 5.187931 13 N 1.346336 5.175375 4.631703 3.100470 3.114032 14 N 2.294584 5.346874 5.841456 4.724763 3.665230 15 N 1.380168 3.485025 3.678949 2.525029 1.465852 16 O 5.183133 2.444398 1.414484 2.390300 2.921211 17 O 3.359020 3.644815 2.438362 1.390886 2.485478 18 O 9.405891 7.460325 8.706637 8.975195 8.677296 19 O 7.377255 6.495648 7.561705 7.442438 7.168432 20 O 6.230450 4.237522 5.729429 5.921823 5.041103 21 O 7.980965 6.671407 8.061929 8.112424 7.402500 22 O 4.904421 3.981027 5.052246 4.826201 4.403162 23 O 3.655651 1.437958 2.384687 2.376509 1.417498 24 O 5.862311 2.416252 3.819808 4.415166 4.130881 25 O 7.312035 4.902708 6.205806 6.552635 6.231167 26 P 7.920909 6.321898 7.602605 7.722401 7.287908 27 P 5.798276 3.627303 4.985030 5.173743 4.666415 28 H 3.213922 7.110569 6.361330 4.864880 5.138703 29 H 3.230727 3.834217 4.763980 4.153524 2.830553 30 H 6.092951 2.167260 2.836784 3.786401 4.237816 31 H 4.603450 2.175010 2.864096 3.021138 3.291765 32 H 5.566737 1.096245 2.186115 3.301940 3.110172 33 H 5.223608 2.214282 1.099448 2.190914 3.344904 34 H 3.023905 2.708950 2.147127 1.103622 2.153895 35 H 2.963486 2.966625 2.821887 2.175497 1.097050 36 H 4.419629 8.863686 8.877323 7.422408 6.905029 37 H 3.995217 7.990359 8.287237 6.966562 6.184862 38 H 6.103631 2.724927 1.949740 3.237506 3.757842 39 H 2.692831 4.270529 3.264406 1.906991 2.662638 40 H 9.555926 7.672461 8.803462 9.053173 8.908374 41 H 6.393027 5.762395 6.768531 6.540782 6.261091 42 H 6.861570 5.200158 6.675397 6.803403 5.915309 11 12 13 14 15 11 N 0.000000 12 N 2.324805 0.000000 13 N 4.166199 2.410717 0.000000 14 N 3.064652 3.717196 3.589323 0.000000 15 N 4.623479 4.041478 2.460419 2.261411 0.000000 16 O 8.820980 7.549125 5.166202 6.585586 4.364055 17 O 6.873630 5.201766 2.809909 5.401041 3.264074 18 O 10.538820 11.170082 10.388820 8.356440 8.527742 19 O 8.223907 8.860170 8.328668 6.350696 6.729560 20 O 8.046371 8.524414 7.386130 5.143028 5.027605 21 O 8.868575 9.787750 9.156799 6.511289 7.053004 22 O 6.612455 6.869288 5.903877 4.183168 4.058043 23 O 6.858349 6.332616 4.425088 4.083901 2.331624 24 O 8.508652 8.327618 6.685783 5.707278 4.651678 25 O 9.103277 9.408907 8.269645 6.558245 6.283510 26 P 9.055368 9.718919 8.965706 6.785596 7.038837 27 P 7.822244 8.038720 6.807846 5.098979 4.696174 28 H 4.381252 2.057603 2.060004 5.116642 4.488121 29 H 5.192533 5.513822 4.512934 2.128484 2.148494 30 H 9.143512 8.459816 6.531996 6.648343 5.080085 31 H 7.419649 6.862590 5.170836 5.047477 3.700533 32 H 8.883777 8.212176 6.103674 6.113714 4.324190 33 H 8.713091 7.450894 5.187506 6.597848 4.502897 34 H 6.356681 5.147759 3.074143 4.533496 2.611972 35 H 6.393392 5.454397 3.370116 4.136513 2.098134 36 H 1.008808 2.507356 4.711736 4.062933 5.508337 37 H 1.008749 3.233950 4.765870 2.782947 4.721615 38 H 9.730735 8.498480 6.117843 7.394582 5.213237 39 H 6.037795 4.253983 1.895535 4.903385 2.982361 40 H 10.684764 11.216761 10.453688 8.654532 8.758478 41 H 7.363150 7.906356 7.338599 5.448838 5.774040 42 H 8.286738 8.991827 8.063729 5.524128 5.745041 16 17 18 19 20 16 O 0.000000 17 O 2.695386 0.000000 18 O 9.865330 10.325163 0.000000 19 O 8.844712 8.706950 2.498486 0.000000 20 O 6.561850 7.270246 4.567206 4.109638 0.000000 21 O 9.096574 9.460510 2.602109 2.658349 2.812463 22 O 6.276405 6.127026 4.511023 2.775181 2.657310 23 O 3.057048 3.605092 7.615882 6.406793 3.830228 24 O 4.815396 5.790928 5.110939 4.554912 2.481602 25 O 7.320477 7.929727 2.571548 2.557986 2.544131 26 P 8.758926 9.073142 1.589621 1.595510 3.229986 27 P 6.067642 6.556212 4.074286 3.218646 1.593411 28 H 6.807224 4.180087 12.026103 9.810662 9.344439 29 H 5.461888 5.194864 7.249544 5.712339 3.325306 30 H 3.944965 4.989033 6.312861 5.662994 4.516472 31 H 4.219957 4.335443 6.054571 4.741266 3.981580 32 H 2.540443 4.413651 7.680398 7.040231 4.316849 33 H 2.085486 2.884614 8.690773 7.607656 6.248496 34 H 3.319428 2.076360 8.355706 6.676638 5.761165 35 H 2.817669 2.614525 9.603616 8.174976 5.701836 36 H 9.596706 7.490844 11.283704 8.910846 8.998745 37 H 9.052592 7.327633 9.949836 7.688484 7.522019 38 H 0.969320 3.591819 9.923457 9.126933 6.769816 39 H 3.614821 0.986678 10.524124 8.724938 7.488826 40 H 10.026064 10.366371 0.972453 2.472237 5.215665 41 H 8.061830 7.783592 3.331216 0.990387 3.752269 42 H 7.544142 8.148735 4.028879 3.753776 0.991835 21 22 23 24 25 21 O 0.000000 22 O 3.520128 0.000000 23 O 6.363299 3.680809 0.000000 24 O 4.520329 2.626792 2.874999 0.000000 25 O 2.556753 2.550528 5.100453 2.547752 0.000000 26 P 1.482422 3.075077 6.275353 4.070094 1.661133 27 P 3.093695 1.491295 3.552233 1.585966 1.644754 28 H 10.896595 7.637800 6.467862 8.621011 10.062288 29 H 5.354926 3.215018 2.522206 3.975747 5.144391 30 H 6.304089 3.849323 3.377881 2.044991 3.971581 31 H 5.649337 2.493735 2.678732 2.088064 3.712951 32 H 6.890390 4.660687 2.052705 2.589974 5.127923 33 H 8.371768 5.330553 3.309070 4.063250 6.290923 34 H 7.652404 4.210229 2.760834 4.223312 6.062286 35 H 8.204209 5.400002 2.070582 4.930444 7.128845 36 H 9.698913 7.446051 7.774955 9.405355 9.942016 37 H 8.166985 6.234233 6.806176 8.248340 8.640360 38 H 9.305380 6.679804 3.613125 4.886253 7.400655 39 H 9.550538 6.175625 3.963748 6.239421 8.209323 40 H 3.404299 4.709372 7.923215 5.406902 2.957690 41 H 2.978101 1.916554 5.592252 4.051614 2.585097 42 H 1.943370 2.984299 4.768784 3.298928 2.540755 26 27 28 29 30 26 P 0.000000 27 P 2.751285 0.000000 28 H 10.645005 8.686901 0.000000 29 H 5.691666 3.553645 6.442342 0.000000 30 H 5.527363 3.369492 8.286180 5.241093 0.000000 31 H 4.956782 2.680669 6.933214 3.958620 1.790140 32 H 6.630609 3.979203 8.052616 4.379812 2.507096 33 H 7.727772 5.286470 6.737025 5.605805 2.545768 34 H 7.133969 4.786433 4.739708 4.160725 3.552786 35 H 8.203261 5.544571 5.284010 3.353339 5.038464 36 H 9.840129 8.712620 4.488596 6.188503 9.948776 37 H 8.463066 7.413666 5.266162 4.856298 9.089829 38 H 8.926796 6.287826 7.743745 6.102329 3.876071 39 H 9.210474 6.794516 3.207769 5.082724 5.618975 40 H 2.159206 4.460626 11.998247 7.676859 6.333158 41 H 2.129092 2.720529 8.834078 4.882570 5.121941 42 H 2.710020 2.118056 9.964083 3.916629 5.310617 31 32 33 34 35 31 H 0.000000 32 H 3.062334 0.000000 33 H 2.896276 2.790142 0.000000 34 H 2.443425 3.767875 2.406542 0.000000 35 H 4.313048 3.451316 3.875775 3.046726 0.000000 36 H 8.212223 9.782228 9.433598 7.050114 7.235840 37 H 7.357854 8.834797 8.925789 6.611648 6.577067 38 H 4.549837 2.492998 2.286987 4.050107 3.679561 39 H 4.686659 5.119768 3.724967 2.285072 2.812578 40 H 6.076143 7.970301 8.678573 8.349477 9.886242 41 H 3.978160 6.399693 6.864422 5.765033 7.279942 42 H 4.725218 5.297257 7.156143 6.563252 6.590703 36 37 38 39 40 36 H 0.000000 37 H 1.743398 0.000000 38 H 10.520361 9.925487 0.000000 39 H 6.601100 6.567938 4.539751 0.000000 40 H 11.378622 10.148807 10.085363 10.558517 0.000000 41 H 8.071526 6.879235 8.412570 7.766350 3.342179 42 H 9.216020 7.666368 7.754563 8.309955 4.776679 41 42 41 H 0.000000 42 H 3.582155 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.017258 -1.295567 -1.066958 2 6 0 1.394937 -0.950064 1.343160 3 6 0 -0.927332 2.313346 -0.643554 4 6 0 2.958406 -2.068763 0.445500 5 6 0 3.871784 -3.020864 -0.052253 6 6 0 3.202592 -0.738042 0.096081 7 6 0 0.193019 2.816401 0.258514 8 6 0 1.410926 3.380078 -0.507535 9 6 0 2.291859 2.128471 -0.649282 10 6 0 2.035007 1.440003 0.713919 11 7 0 3.758740 -4.339738 0.226846 12 7 0 4.902258 -2.604275 -0.814907 13 7 0 4.224482 -0.295935 -0.660823 14 7 0 1.823485 -2.183244 1.225051 15 7 0 2.176885 -0.018443 0.674844 16 8 0 2.115026 4.326621 0.272890 17 8 0 3.620983 2.436125 -0.920102 18 8 0 -6.140319 -0.928859 -0.973683 19 8 0 -3.903267 -1.905919 -1.506020 20 8 0 -2.711001 0.164967 1.837490 21 8 0 -4.666130 -1.689062 1.031268 22 8 0 -1.667218 -0.626060 -0.474672 23 8 0 0.695048 1.738481 1.067080 24 8 0 -2.037156 1.889468 0.185103 25 8 0 -4.012204 0.367872 -0.339274 26 15 0 -4.695321 -1.146275 -0.347900 27 15 0 -2.485887 0.370882 0.273558 28 1 0 5.864492 -1.007007 -1.684718 29 1 0 0.514991 -0.640176 1.886283 30 1 0 -1.307937 3.122028 -1.274699 31 1 0 -0.593591 1.480610 -1.267126 32 1 0 -0.217997 3.572387 0.937707 33 1 0 1.138928 3.790787 -1.490450 34 1 0 1.844317 1.490716 -1.430919 35 1 0 2.724311 1.846905 1.464125 36 1 0 4.363379 -4.988070 -0.254581 37 1 0 2.925283 -4.680364 0.681707 38 1 0 1.601759 5.148706 0.290603 39 1 0 4.083604 1.566839 -0.982195 40 1 0 -6.130646 -0.927615 -1.946087 41 1 0 -2.934796 -1.733276 -1.391459 42 1 0 -3.399756 -0.539204 1.953662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2411344 0.0996174 0.0768644 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3142.4131217385 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.95995061 A.U. after 12 cycles Convg = 0.7589D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007583540 RMS 0.000822112 Step number 48 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 2.35D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00138 0.00270 0.00319 0.00485 0.00633 Eigenvalues --- 0.00719 0.00866 0.01421 0.01569 0.01913 Eigenvalues --- 0.02110 0.02191 0.02235 0.02377 0.02379 Eigenvalues --- 0.02719 0.02796 0.02897 0.02998 0.03242 Eigenvalues --- 0.03582 0.03660 0.04251 0.04492 0.05147 Eigenvalues --- 0.05179 0.05371 0.05484 0.05587 0.05604 Eigenvalues --- 0.05923 0.06101 0.06483 0.06616 0.07181 Eigenvalues --- 0.07415 0.07763 0.08603 0.09702 0.10634 Eigenvalues --- 0.11855 0.13652 0.13819 0.13880 0.14474 Eigenvalues --- 0.14895 0.15342 0.15943 0.15995 0.15999 Eigenvalues --- 0.16007 0.16043 0.16116 0.16229 0.16512 Eigenvalues --- 0.16768 0.17288 0.17637 0.18705 0.19130 Eigenvalues --- 0.20076 0.21231 0.22263 0.22743 0.23580 Eigenvalues --- 0.23809 0.23967 0.24433 0.25013 0.25039 Eigenvalues --- 0.25560 0.25956 0.26212 0.26549 0.27188 Eigenvalues --- 0.27944 0.29655 0.31100 0.33996 0.34059 Eigenvalues --- 0.34199 0.34237 0.34310 0.34330 0.37263 Eigenvalues --- 0.39109 0.39302 0.40028 0.41451 0.43145 Eigenvalues --- 0.44064 0.44549 0.45066 0.45747 0.48463 Eigenvalues --- 0.50327 0.51040 0.51153 0.51578 0.52601 Eigenvalues --- 0.53037 0.54006 0.55010 0.55684 0.57359 Eigenvalues --- 0.61138 0.62259 0.64358 0.65196 0.69379 Eigenvalues --- 0.74946 0.76476 0.80663 0.85412 0.95676 Eigenvalues --- 0.97728 0.98914 0.99440 1.01021 1.02244 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.50690 -0.29466 -0.25728 -0.07665 0.12168 Cosine: 0.965 > 0.670 Length: 0.857 GDIIS step was calculated using 5 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.04067358 RMS(Int)= 0.00043595 Iteration 2 RMS(Cart)= 0.00265387 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00001315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52791 -0.00006 -0.00013 -0.00011 -0.00024 2.52766 R2 2.53019 0.00007 0.00008 0.00005 0.00012 2.53031 R3 2.05512 0.00004 -0.00022 0.00018 -0.00004 2.05508 R4 2.47715 0.00025 0.00022 -0.00006 0.00016 2.47731 R5 2.62257 0.00012 -0.00061 0.00075 0.00014 2.62272 R6 2.03996 0.00012 -0.00052 -0.00009 -0.00061 2.03934 R7 2.87957 -0.00019 0.00020 -0.00009 0.00011 2.87968 R8 2.73720 0.00017 0.00043 -0.00024 0.00019 2.73740 R9 2.06765 0.00000 -0.00022 -0.00020 -0.00043 2.06722 R10 2.06463 0.00013 -0.00039 0.00037 -0.00001 2.06461 R11 2.66479 0.00013 -0.00011 -0.00006 -0.00018 2.66461 R12 2.64058 -0.00005 0.00040 -0.00024 0.00016 2.64074 R13 2.61087 -0.00007 -0.00058 0.00024 -0.00034 2.61053 R14 2.55645 0.00002 -0.00004 0.00076 0.00072 2.55716 R15 2.54732 0.00008 0.00003 -0.00004 -0.00001 2.54731 R16 2.54421 -0.00030 0.00008 -0.00048 -0.00040 2.54381 R17 2.60814 -0.00050 -0.00027 0.00007 -0.00020 2.60794 R18 2.92014 -0.00033 -0.00088 0.00017 -0.00070 2.91943 R19 2.71735 0.00021 0.00014 0.00095 0.00108 2.71843 R20 2.07160 0.00003 -0.00008 0.00038 0.00030 2.07190 R21 2.90469 -0.00006 -0.00142 0.00040 -0.00101 2.90368 R22 2.67299 0.00043 -0.00004 0.00053 0.00049 2.67348 R23 2.07766 0.00004 -0.00024 0.00019 -0.00005 2.07760 R24 2.92650 0.00009 0.00090 -0.00061 0.00029 2.92679 R25 2.62839 0.00004 -0.00119 0.00008 -0.00111 2.62728 R26 2.08554 0.00040 0.00066 0.00041 0.00107 2.08662 R27 2.77006 -0.00019 0.00072 -0.00043 0.00030 2.77035 R28 2.67868 -0.00005 0.00067 0.00124 0.00190 2.68059 R29 2.07312 -0.00011 -0.00029 0.00024 -0.00005 2.07307 R30 1.90637 0.00014 -0.00014 0.00036 0.00022 1.90659 R31 1.90626 0.00010 -0.00019 0.00033 0.00014 1.90640 R32 1.83175 0.00007 0.00002 -0.00001 0.00001 1.83176 R33 1.86455 0.00047 0.00005 0.00033 0.00039 1.86494 R34 3.00395 0.00093 -0.00070 -0.00019 -0.00088 3.00306 R35 1.83767 -0.00003 -0.00065 0.00016 -0.00049 1.83718 R36 3.01508 0.00143 0.00053 -0.00055 -0.00002 3.01505 R37 1.87156 0.00158 0.00134 0.00054 0.00188 1.87344 R38 3.01111 -0.00150 -0.00179 0.00071 -0.00108 3.01003 R39 1.87430 -0.00065 0.00102 -0.00113 -0.00011 1.87419 R40 2.80137 -0.00053 0.00081 -0.00071 0.00009 2.80146 R41 2.81814 -0.00014 -0.00061 0.00039 -0.00022 2.81792 R42 2.99704 -0.00140 0.00052 -0.00061 -0.00009 2.99696 R43 3.13909 -0.00281 -0.00443 0.00286 -0.00158 3.13751 R44 3.10813 0.00405 0.00671 -0.00096 0.00574 3.11388 A1 2.24254 0.00002 0.00007 -0.00008 -0.00002 2.24253 A2 2.01927 0.00001 0.00013 0.00006 0.00018 2.01945 A3 2.02137 -0.00002 -0.00019 0.00002 -0.00017 2.02120 A4 1.98660 -0.00021 -0.00001 -0.00007 -0.00008 1.98652 A5 2.19183 0.00004 0.00000 -0.00026 -0.00027 2.19157 A6 2.10467 0.00016 0.00004 0.00028 0.00032 2.10498 A7 1.89788 -0.00082 0.00388 0.00388 0.00775 1.90562 A8 1.93182 0.00062 -0.00458 0.00006 -0.00450 1.92732 A9 1.94433 0.00010 0.00184 0.00046 0.00228 1.94660 A10 1.85434 0.00036 -0.00334 -0.00353 -0.00686 1.84749 A11 1.91508 0.00002 0.00033 -0.00038 -0.00011 1.91497 A12 1.91810 -0.00028 0.00171 -0.00062 0.00109 1.91919 A13 2.02811 -0.00013 0.00007 -0.00023 -0.00016 2.02795 A14 2.31215 0.00019 -0.00011 0.00057 0.00046 2.31261 A15 1.94287 -0.00007 0.00003 -0.00034 -0.00031 1.94256 A16 2.13092 0.00006 0.00009 0.00018 0.00027 2.13119 A17 2.07853 -0.00006 0.00014 0.00005 0.00019 2.07872 A18 2.07361 0.00000 -0.00022 -0.00025 -0.00047 2.07315 A19 2.19684 0.00025 -0.00034 0.00036 0.00002 2.19686 A20 1.83568 0.00016 -0.00022 0.00058 0.00036 1.83605 A21 2.25058 -0.00041 0.00056 -0.00093 -0.00038 2.25020 A22 1.98934 0.00016 0.00017 -0.00106 -0.00089 1.98845 A23 1.91994 -0.00054 0.00514 -0.00081 0.00435 1.92429 A24 1.89523 0.00010 -0.00412 0.00114 -0.00299 1.89224 A25 1.85150 0.00017 -0.00102 0.00071 -0.00036 1.85114 A26 1.92953 0.00008 0.00053 -0.00144 -0.00092 1.92861 A27 1.87493 0.00001 -0.00053 0.00159 0.00109 1.87601 A28 1.77255 -0.00011 0.00049 -0.00002 0.00044 1.77299 A29 1.94218 0.00015 -0.00058 0.00011 -0.00046 1.94172 A30 1.96543 -0.00006 0.00069 0.00033 0.00103 1.96646 A31 1.88650 -0.00001 -0.00076 -0.00038 -0.00113 1.88537 A32 1.94284 0.00006 -0.00011 0.00026 0.00017 1.94301 A33 1.94596 -0.00003 0.00022 -0.00030 -0.00009 1.94588 A34 1.75765 0.00022 0.00058 -0.00097 -0.00042 1.75722 A35 1.96656 -0.00032 -0.00025 -0.00187 -0.00210 1.96446 A36 1.87911 -0.00005 -0.00185 0.00010 -0.00175 1.87736 A37 2.01332 0.00033 0.00007 0.00351 0.00359 2.01691 A38 1.87473 -0.00029 0.00136 -0.00229 -0.00092 1.87381 A39 1.95782 0.00009 0.00005 0.00112 0.00116 1.95897 A40 1.98537 -0.00001 -0.00057 0.00223 0.00168 1.98705 A41 1.85718 -0.00017 0.00177 -0.00365 -0.00193 1.85525 A42 1.91012 0.00013 -0.00055 -0.00014 -0.00068 1.90944 A43 1.88351 0.00009 0.00041 0.00116 0.00160 1.88511 A44 1.90334 -0.00001 0.00015 -0.00064 -0.00051 1.90283 A45 1.92355 -0.00004 -0.00123 0.00103 -0.00019 1.92336 A46 2.06918 -0.00002 0.00027 -0.00152 -0.00127 2.06791 A47 2.08434 0.00001 0.00070 -0.00161 -0.00092 2.08342 A48 2.08677 0.00002 0.00047 -0.00165 -0.00119 2.08558 A49 2.06538 0.00001 -0.00011 -0.00001 -0.00012 2.06526 A50 1.95495 -0.00010 0.00017 -0.00009 0.00008 1.95503 A51 1.81464 0.00002 -0.00002 0.00026 0.00023 1.81488 A52 1.84489 0.00009 0.00023 -0.00047 -0.00025 1.84464 A53 2.21496 0.00053 0.00114 0.00111 0.00222 2.21717 A54 2.21662 -0.00062 -0.00033 -0.00225 -0.00261 2.21401 A55 1.89024 -0.00003 0.00037 -0.00031 0.00006 1.89030 A56 1.83944 0.00124 -0.00086 0.00565 0.00478 1.84423 A57 1.96577 -0.00003 0.00247 0.00105 0.00351 1.96928 A58 1.89493 0.00057 -0.00317 0.00250 -0.00067 1.89425 A59 1.88054 0.00333 0.00202 0.00658 0.00861 1.88915 A60 1.92600 -0.00004 -0.00002 -0.00002 -0.00015 1.92585 A61 2.12810 -0.00152 0.00165 -0.00099 0.00066 2.12877 A62 1.96625 0.00758 0.00482 0.00054 0.00536 1.97161 A63 1.80352 0.00036 0.00268 -0.00003 0.00265 1.80618 A64 2.01998 -0.00101 -0.00299 -0.00035 -0.00335 2.01663 A65 1.82471 -0.00133 0.00015 -0.00223 -0.00208 1.82263 A66 2.08426 -0.00003 -0.00154 0.00136 -0.00018 2.08408 A67 1.80658 0.00074 -0.00411 0.00095 -0.00315 1.80343 A68 1.89739 0.00123 0.00568 -0.00003 0.00565 1.90304 A69 2.07558 -0.00109 0.00146 -0.00351 -0.00206 2.07352 A70 1.79103 0.00069 0.00142 0.00400 0.00543 1.79645 A71 1.80736 0.00273 0.00072 0.00285 0.00359 1.81095 A72 2.04519 -0.00038 0.00050 0.00008 0.00055 2.04574 A73 1.89786 0.00080 -0.00137 0.00208 0.00071 1.89857 A74 1.81681 -0.00266 -0.00325 -0.00566 -0.00892 1.80788 D1 -0.00469 0.00003 0.00002 -0.00076 -0.00073 -0.00542 D2 3.13980 0.00003 -0.00052 0.00055 0.00003 3.13983 D3 0.00228 -0.00003 0.00069 -0.00019 0.00049 0.00278 D4 3.14097 -0.00004 0.00123 -0.00150 -0.00027 3.14071 D5 0.00874 0.00003 -0.00100 0.00393 0.00293 0.01167 D6 3.13573 -0.00011 0.00145 -0.00064 0.00081 3.13654 D7 -0.01330 0.00005 0.00110 -0.00398 -0.00289 -0.01619 D8 -3.03695 0.00008 -0.00734 0.01019 0.00285 -3.03409 D9 -3.14109 0.00018 -0.00122 0.00034 -0.00088 3.14121 D10 0.11844 0.00021 -0.00966 0.01452 0.00486 0.12330 D11 -3.08119 -0.00057 0.03669 -0.00789 0.02881 -3.05238 D12 1.12528 -0.00051 0.03427 -0.00752 0.02677 1.15205 D13 -0.92202 -0.00028 0.03436 -0.00964 0.02475 -0.89727 D14 -1.05047 -0.00027 0.03236 -0.00984 0.02251 -1.02796 D15 -3.12719 -0.00021 0.02994 -0.00947 0.02047 -3.10672 D16 1.10870 0.00003 0.03003 -0.01159 0.01845 1.12715 D17 1.08927 -0.00011 0.03261 -0.01027 0.02231 1.11158 D18 -0.98745 -0.00005 0.03018 -0.00990 0.02027 -0.96717 D19 -3.03474 0.00018 0.03028 -0.01203 0.01825 -3.01649 D20 -1.98192 0.00075 -0.00336 0.07594 0.07257 -1.90936 D21 2.22137 0.00024 0.00184 0.07578 0.07763 2.29901 D22 0.14866 0.00035 0.00154 0.07874 0.08028 0.22894 D23 3.12629 -0.00004 0.00150 -0.00131 0.00019 3.12647 D24 0.00164 -0.00006 0.00075 -0.00016 0.00059 0.00223 D25 -0.02818 -0.00008 0.00126 -0.00213 -0.00087 -0.02904 D26 3.13037 -0.00010 0.00052 -0.00098 -0.00046 3.12990 D27 -0.00428 0.00005 0.00001 -0.00088 -0.00087 -0.00514 D28 3.12443 0.00009 -0.00008 -0.00054 -0.00062 3.12381 D29 -3.13568 0.00009 0.00020 -0.00024 -0.00004 -3.13572 D30 -0.00698 0.00012 0.00011 0.00010 0.00021 -0.00677 D31 -3.13005 -0.00005 0.00076 -0.00163 -0.00087 -3.13092 D32 -0.00085 -0.00009 0.00053 -0.00242 -0.00189 -0.00274 D33 2.99939 0.00001 0.00267 -0.00839 -0.00571 2.99368 D34 0.16939 -0.00001 -0.00258 0.00878 0.00620 0.17559 D35 -0.15910 0.00003 0.00342 -0.00953 -0.00611 -0.16521 D36 -2.98910 0.00001 -0.00184 0.00764 0.00580 -2.98330 D37 0.00231 0.00002 -0.00078 0.00089 0.00011 0.00243 D38 -3.12289 0.00000 -0.00150 0.00200 0.00050 -3.12239 D39 0.00242 -0.00001 -0.00068 0.00103 0.00035 0.00277 D40 -3.12318 -0.00006 -0.00056 0.00059 0.00004 -3.12314 D41 0.01148 -0.00009 -0.00067 0.00214 0.00147 0.01296 D42 3.03498 -0.00003 0.00793 -0.01175 -0.00382 3.03116 D43 3.13965 -0.00005 -0.00077 0.00251 0.00174 3.14139 D44 -0.12004 0.00001 0.00782 -0.01138 -0.00356 -0.12360 D45 -1.58925 0.00032 0.00234 -0.00832 -0.00598 -1.59523 D46 2.68995 0.00033 0.00319 -0.00792 -0.00472 2.68523 D47 0.49034 0.00030 0.00283 -0.00787 -0.00504 0.48530 D48 0.52595 -0.00014 0.00816 -0.00949 -0.00133 0.52462 D49 -1.47803 -0.00013 0.00901 -0.00908 -0.00007 -1.47810 D50 2.60555 -0.00016 0.00864 -0.00903 -0.00039 2.60516 D51 2.55341 0.00001 0.00723 -0.00794 -0.00071 2.55270 D52 0.54943 0.00002 0.00808 -0.00753 0.00055 0.54998 D53 -1.65018 -0.00001 0.00772 -0.00749 0.00023 -1.64995 D54 1.99055 0.00008 -0.01194 0.01846 0.00653 1.99707 D55 -0.16874 0.00009 -0.01452 0.01978 0.00526 -0.16348 D56 -2.23275 -0.00009 -0.01435 0.02030 0.00597 -2.22678 D57 -0.64978 0.00007 0.00072 -0.00362 -0.00288 -0.65266 D58 -2.80450 -0.00030 0.00040 -0.00626 -0.00585 -2.81035 D59 1.31066 -0.00017 0.00185 -0.00651 -0.00466 1.30600 D60 1.39506 0.00018 -0.00000 -0.00365 -0.00365 1.39141 D61 -0.75966 -0.00019 -0.00032 -0.00630 -0.00662 -0.76628 D62 -2.92768 -0.00006 0.00113 -0.00655 -0.00543 -2.93311 D63 -2.74541 0.00017 -0.00031 -0.00411 -0.00441 -2.74982 D64 1.38305 -0.00020 -0.00063 -0.00676 -0.00738 1.37567 D65 -0.78497 -0.00007 0.00082 -0.00701 -0.00619 -0.79116 D66 -1.30663 0.00011 0.01078 -0.00491 0.00586 -1.30078 D67 3.04451 0.00017 0.01090 -0.00473 0.00618 3.05069 D68 0.90370 0.00013 0.01141 -0.00462 0.00679 0.91049 D69 2.65095 -0.00003 -0.00819 0.01526 0.00706 2.65800 D70 0.57952 -0.00003 -0.00955 0.01495 0.00539 0.58491 D71 -1.49863 0.00005 -0.00881 0.01588 0.00706 -1.49157 D72 -1.51020 -0.00010 -0.00808 0.01413 0.00605 -1.50415 D73 2.70157 -0.00010 -0.00943 0.01382 0.00438 2.70595 D74 0.62341 -0.00002 -0.00869 0.01474 0.00606 0.62947 D75 0.68716 0.00002 -0.00686 0.01632 0.00946 0.69662 D76 -1.38427 0.00003 -0.00821 0.01601 0.00780 -1.37647 D77 2.82076 0.00011 -0.00747 0.01694 0.00947 2.83024 D78 3.13453 0.00012 0.00077 -0.02120 -0.02044 3.11409 D79 1.12944 -0.00016 0.00015 -0.02099 -0.02082 1.10862 D80 -1.02464 -0.00011 -0.00181 -0.02161 -0.02342 -1.04806 D81 -2.47211 0.00018 0.00556 -0.00315 0.00242 -2.46969 D82 0.81181 0.00015 -0.00470 0.01377 0.00908 0.82089 D83 -0.41582 0.00002 0.00770 -0.00559 0.00210 -0.41372 D84 2.86810 -0.00001 -0.00256 0.01133 0.00876 2.87686 D85 1.67373 0.00001 0.00655 -0.00404 0.00252 1.67625 D86 -1.32554 -0.00001 -0.00370 0.01288 0.00918 -1.31636 D87 -0.26259 -0.00002 0.01527 -0.02190 -0.00661 -0.26920 D88 -2.39968 0.00004 0.01472 -0.02312 -0.00840 -2.40808 D89 1.80677 0.00002 0.01499 -0.02363 -0.00864 1.79813 D90 -0.42318 -0.00056 0.00385 -0.02854 -0.02469 -0.44787 D91 -2.73448 -0.00006 0.00588 -0.03007 -0.02420 -2.75867 D92 1.46233 -0.00008 0.00039 -0.02826 -0.02787 1.43445 D93 2.70833 0.00052 0.02725 0.00338 0.03062 2.73895 D94 -1.30174 -0.00058 0.02438 0.00393 0.02831 -1.27343 D95 0.80922 0.00159 0.02754 0.00549 0.03303 0.84226 D96 -1.35064 -0.00035 0.00591 0.01675 0.02267 -1.32797 D97 2.64293 0.00038 0.00278 0.01567 0.01846 2.66139 D98 0.75623 0.00216 0.00560 0.01955 0.02514 0.78137 D99 2.36722 -0.00138 -0.00537 -0.05798 -0.06333 2.30388 D100 0.05943 -0.00022 -0.00901 -0.05684 -0.06584 -0.00641 D101 -2.03646 0.00096 -0.00515 -0.05534 -0.06050 -2.09696 D102 -3.13747 -0.00006 -0.00856 -0.00017 -0.00872 3.13699 D103 -1.25421 0.00015 -0.00703 -0.00062 -0.00764 -1.26185 D104 0.97865 0.00126 -0.00816 0.00158 -0.00659 0.97206 D105 -1.27551 0.00069 0.01096 -0.00439 0.00657 -1.26894 D106 0.94770 0.00149 0.01238 -0.00568 0.00670 0.95440 D107 3.14034 -0.00010 0.01025 -0.00781 0.00245 -3.14040 Item Value Threshold Converged? Maximum Force 0.007584 0.002500 NO RMS Force 0.000822 0.001667 YES Maximum Displacement 0.149821 0.010000 NO RMS Displacement 0.042116 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364335 0.000000 3 C 6.992436 4.492327 0.000000 4 C 2.669106 2.121839 5.985115 0.000000 5 C 2.305966 3.517214 7.230079 1.410052 0.000000 6 C 2.226257 2.206074 5.210730 1.397419 2.383380 7 C 6.482427 4.107940 1.523860 5.626133 6.916550 8 C 5.933093 4.713060 2.572680 5.748119 6.876755 9 C 4.399233 3.776863 3.227544 4.391518 5.422102 10 C 4.418350 2.554667 3.381253 3.637767 4.883424 11 N 3.539002 4.281470 8.217452 2.418209 1.353193 12 N 1.337583 4.437933 7.657932 2.377852 1.347979 13 N 1.338984 3.527999 5.795865 2.443224 2.814004 14 N 4.029804 1.310937 5.618874 1.381432 2.555128 15 N 3.568027 1.387881 4.117338 2.206465 3.523656 16 O 6.455663 5.430810 3.759759 6.447139 7.553515 17 O 3.981915 4.642931 4.558441 4.752157 5.527710 18 O 11.227916 7.860733 6.176034 9.302704 10.315057 19 O 9.022845 6.050743 5.266846 7.151595 8.028713 20 O 8.413653 4.299139 3.716670 6.294220 7.610971 21 O 9.967362 6.091523 5.741810 7.685303 8.761819 22 O 6.789417 3.544289 3.036361 4.952755 6.089262 23 O 5.697127 2.796522 2.430890 4.476740 5.834431 24 O 7.895893 4.664186 1.448569 6.445342 7.755364 25 O 9.260897 5.812697 3.682347 7.457137 8.631587 26 P 9.799072 6.299402 5.147575 7.774391 8.821241 27 P 7.846357 4.245714 2.654467 6.008115 7.265405 28 H 1.087499 5.398565 7.654854 3.756357 3.269679 29 H 5.423697 1.079174 4.164688 3.175710 4.548727 30 H 7.728862 5.561138 1.093927 6.955054 8.148707 31 H 6.300244 4.096995 1.092547 5.334452 6.489920 32 H 7.426050 4.826072 2.140087 6.499125 7.827800 33 H 6.418195 5.535702 2.675959 6.442818 7.488898 34 H 4.258147 3.724365 2.996446 4.187027 5.149418 35 H 4.630977 3.101286 4.245025 4.048855 5.219913 36 H 3.835899 5.260408 9.057511 3.314254 2.037458 37 H 4.345866 4.087003 8.126092 2.622679 2.046450 38 H 7.409015 6.190150 3.907401 7.340200 8.479229 39 H 3.006396 4.353117 5.086646 4.060394 4.680310 40 H 11.261462 8.189214 6.290930 9.492753 10.441436 41 H 8.038352 5.131035 4.625378 6.189451 7.086249 42 H 8.987622 4.825890 4.574880 6.724991 7.973048 6 7 8 9 10 6 C 0.000000 7 C 4.666953 0.000000 8 C 4.533913 1.544897 0.000000 9 C 3.101599 2.387708 1.536559 0.000000 10 C 2.545712 2.345271 2.375278 1.548790 0.000000 11 N 3.647119 8.006984 8.107549 6.693400 6.050785 12 N 2.683553 7.268913 6.938194 5.410452 5.185696 13 N 1.346125 5.180107 4.632690 3.103473 3.110701 14 N 2.294265 5.356558 5.845864 4.726694 3.666077 15 N 1.380064 3.490327 3.680992 2.526670 1.466008 16 O 5.175742 2.443906 1.414742 2.389084 2.917075 17 O 3.357673 3.644020 2.435728 1.390299 2.487934 18 O 9.432468 7.459654 8.730989 9.001284 8.669359 19 O 7.403127 6.497554 7.593765 7.475474 7.160449 20 O 6.246971 4.173276 5.673371 5.887505 4.996899 21 O 7.999353 6.641692 8.049884 8.111237 7.370751 22 O 4.920307 3.949917 5.042490 4.823907 4.373643 23 O 3.657900 1.438529 2.384506 2.375708 1.418505 24 O 5.917786 2.423065 3.822675 4.433648 4.163242 25 O 7.340360 4.900572 6.219595 6.569768 6.228482 26 P 7.944580 6.311156 7.614544 7.739158 7.272201 27 P 5.825985 3.598092 4.969881 5.171002 4.650636 28 H 3.213734 7.115618 6.361934 4.867472 5.134939 29 H 3.230295 3.842196 4.768354 4.154784 2.833536 30 H 6.104047 2.163897 2.821688 3.773640 4.234904 31 H 4.631706 2.176676 2.874856 3.034473 3.301660 32 H 5.569908 1.096402 2.185238 3.301151 3.109969 33 H 5.230592 2.214658 1.099420 2.190540 3.345167 34 H 3.037523 2.705043 2.145759 1.104190 2.153743 35 H 2.957709 2.963657 2.816838 2.175110 1.097023 36 H 4.419041 8.874142 8.881068 7.424122 6.903667 37 H 3.995322 8.002239 8.292505 6.968915 6.185450 38 H 6.096972 2.721729 1.950012 3.236738 3.752266 39 H 2.688825 4.271689 3.264600 1.909942 2.660250 40 H 9.587043 7.673970 8.834373 9.085527 8.905136 41 H 6.416342 5.774727 6.811867 6.582153 6.256749 42 H 6.854182 5.139288 6.623370 6.764523 5.853786 11 12 13 14 15 11 N 0.000000 12 N 2.324806 0.000000 13 N 4.166319 2.410651 0.000000 14 N 3.065451 3.717167 3.588832 0.000000 15 N 4.624212 4.041428 2.459911 2.261487 0.000000 16 O 8.814240 7.538682 5.155219 6.582636 4.360162 17 O 6.870599 5.196867 2.806200 5.400685 3.265314 18 O 10.582992 11.233870 10.436291 8.349409 8.526198 19 O 8.257766 8.926298 8.382554 6.324185 6.722549 20 O 8.122204 8.573544 7.397080 5.190751 5.021814 21 O 8.931279 9.849488 9.187811 6.516899 7.040752 22 O 6.654951 6.919248 5.933783 4.177780 4.042327 23 O 6.863585 6.335391 4.425601 4.088827 2.333917 24 O 8.583267 8.391460 6.734368 5.775860 4.701763 25 O 9.150805 9.462704 8.308390 6.571955 6.291064 26 P 9.103406 9.780491 9.007446 6.780948 7.033325 27 P 7.881615 8.092182 6.838696 5.129211 4.702579 28 H 4.381243 2.057589 2.059936 5.116341 4.487639 29 H 5.192983 5.513511 4.512278 2.128135 2.148481 30 H 9.169670 8.477026 6.538211 6.669803 5.087660 31 H 7.453579 6.900210 5.203177 5.067429 3.717466 32 H 8.892337 8.216256 6.103855 6.122113 4.327525 33 H 8.724478 7.460328 5.193688 6.606077 4.507458 34 H 6.370577 5.165782 3.093036 4.539002 2.616646 35 H 6.388859 5.445851 3.360410 4.136500 2.097883 36 H 1.008923 2.506494 4.710810 4.063183 5.508081 37 H 1.008822 3.233446 4.765553 2.784013 4.722294 38 H 9.725202 8.489879 6.108545 7.391414 5.208750 39 H 6.032701 4.248177 1.890364 4.899597 2.980138 40 H 10.729591 11.287269 10.509407 8.645245 8.759501 41 H 7.382387 7.965149 7.392473 5.409380 5.765197 42 H 8.335606 9.021328 8.057969 5.531953 5.712312 16 17 18 19 20 16 O 0.000000 17 O 2.693933 0.000000 18 O 9.873028 10.356142 0.000000 19 O 8.860925 8.747474 2.500729 0.000000 20 O 6.480508 7.234214 4.569807 4.117337 0.000000 21 O 9.058317 9.460741 2.599014 2.658241 2.825626 22 O 6.252531 6.129241 4.524230 2.793932 2.655101 23 O 3.056568 3.606787 7.587886 6.374992 3.765850 24 O 4.815113 5.806513 5.099817 4.555583 2.486501 25 O 7.321653 7.948252 2.568445 2.554138 2.549685 26 P 8.751897 9.093617 1.589152 1.595498 3.236802 27 P 6.038003 6.554294 4.077511 3.227113 1.592838 28 H 6.793547 4.173603 12.102239 9.896743 9.369980 29 H 5.464127 5.197601 7.195213 5.633050 3.324534 30 H 3.931404 4.969762 6.383904 5.733282 4.512997 31 H 4.229099 4.347601 6.086110 4.779834 3.977800 32 H 2.538952 4.412538 7.662087 7.025585 4.224618 33 H 2.085631 2.878673 8.742989 7.669917 6.207000 34 H 3.318711 2.077086 8.397184 6.727217 5.748852 35 H 2.807249 2.619411 9.580751 8.154520 5.637367 36 H 9.588233 7.485425 11.340330 8.958770 9.079474 37 H 9.047801 7.324629 9.978411 7.699169 7.606698 38 H 0.969324 3.591130 9.929635 9.143053 6.676379 39 H 3.608327 0.986882 10.564730 8.775074 7.467222 40 H 10.043409 10.406175 0.972194 2.484424 5.213708 41 H 8.088568 7.831755 3.338918 0.991382 3.756438 42 H 7.463009 8.107121 4.050661 3.764817 0.991777 21 22 23 24 25 21 O 0.000000 22 O 3.533795 0.000000 23 O 6.311601 3.626580 0.000000 24 O 4.526674 2.627099 2.903592 0.000000 25 O 2.561233 2.553611 5.081499 2.541247 0.000000 26 P 1.482471 3.088528 6.238750 4.067572 1.660299 27 P 3.104040 1.491179 3.516023 1.585921 1.647792 28 H 10.954445 7.688918 6.468298 8.671700 10.118233 29 H 5.297106 3.146156 2.527655 4.034391 5.119387 30 H 6.350082 3.871964 3.378627 2.039801 4.028203 31 H 5.674070 2.504492 2.677176 2.088070 3.734761 32 H 6.835850 4.616602 2.054110 2.585235 5.111751 33 H 8.385219 5.341315 3.309378 4.058312 6.322493 34 H 7.675041 4.224916 2.755360 4.239191 6.089159 35 H 8.150986 5.361130 2.071301 4.956922 7.114992 36 H 9.774880 7.496306 7.779125 9.478739 9.995836 37 H 8.224297 6.267134 6.812047 8.324064 8.680181 38 H 9.260468 6.653137 3.609662 4.873978 7.398499 39 H 9.562393 6.189632 3.963003 6.266929 8.237093 40 H 3.406563 4.723295 7.897217 5.382994 2.943044 41 H 2.966818 1.939738 5.564804 4.070199 2.594436 42 H 1.963764 2.979309 4.691144 3.310309 2.564403 26 27 28 29 30 26 P 0.000000 27 P 2.758016 0.000000 28 H 10.713513 8.731986 0.000000 29 H 5.632993 3.539809 6.441746 0.000000 30 H 5.588445 3.390425 8.293850 5.257880 0.000000 31 H 4.986474 2.689202 6.971104 3.960883 1.790634 32 H 6.600561 3.932815 8.052290 4.389158 2.507849 33 H 7.765888 5.284941 6.743878 5.611606 2.526354 34 H 7.168649 4.796879 4.760255 4.158072 3.537577 35 H 8.171763 5.516784 5.272598 3.359107 5.030360 36 H 9.900108 8.776442 4.487619 6.188384 9.973293 37 H 8.498364 7.471201 5.265624 4.857096 9.117054 38 H 8.916622 6.251158 7.732445 6.102805 3.862176 39 H 9.241233 6.804755 3.202265 5.081157 5.610677 40 H 2.160910 4.457908 12.085828 7.620067 6.399937 41 H 2.129310 2.736548 8.917797 4.792690 5.205929 42 H 2.729680 2.123601 9.977114 3.864962 5.328818 31 32 33 34 35 31 H 0.000000 32 H 3.061278 0.000000 33 H 2.910719 2.789885 0.000000 34 H 2.454526 3.764167 2.406722 0.000000 35 H 4.320380 3.445687 3.871155 3.047492 0.000000 36 H 8.246174 9.789700 9.443493 7.062940 7.230217 37 H 7.386438 8.844912 8.936327 6.621421 6.575172 38 H 4.556794 2.487096 2.289391 4.049943 3.666551 39 H 4.709136 5.118120 3.727501 2.298323 2.807467 40 H 6.104199 7.955231 8.737946 8.395468 9.870588 41 H 4.032930 6.396195 6.939831 5.825403 7.263151 42 H 4.728834 5.210851 7.126436 6.549926 6.505234 36 37 38 39 40 36 H 0.000000 37 H 1.742955 0.000000 38 H 10.513457 9.921638 0.000000 39 H 6.594329 6.562569 4.535226 0.000000 40 H 11.436552 10.174388 10.101929 10.609019 0.000000 41 H 8.104044 6.872617 8.440716 7.821750 3.361844 42 H 9.273526 7.721084 7.665833 8.279278 4.795664 41 42 41 H 0.000000 42 H 3.578893 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.070703 -1.249673 -1.019228 2 6 0 1.381786 -0.980048 1.297369 3 6 0 -0.934649 2.316942 -0.688830 4 6 0 2.982786 -2.067974 0.428223 5 6 0 3.921791 -3.001765 -0.056081 6 6 0 3.218003 -0.730054 0.100469 7 6 0 0.169501 2.800764 0.243328 8 6 0 1.399269 3.380892 -0.490041 9 6 0 2.287357 2.135499 -0.636022 10 6 0 2.010692 1.425952 0.712589 11 7 0 3.819697 -4.325691 0.204552 12 7 0 4.966563 -2.562626 -0.785914 13 7 0 4.253650 -0.265557 -0.623224 14 7 0 1.828980 -2.206280 1.175188 15 7 0 2.167637 -0.030652 0.659168 16 8 0 2.085796 4.315548 0.320263 17 8 0 3.617520 2.455134 -0.883877 18 8 0 -6.153599 -0.975855 -0.940729 19 8 0 -3.913429 -1.957143 -1.462609 20 8 0 -2.712411 0.224525 1.816162 21 8 0 -4.665546 -1.676785 1.071550 22 8 0 -1.667535 -0.621750 -0.473294 23 8 0 0.660495 1.709768 1.042090 24 8 0 -2.078858 1.908780 0.100184 25 8 0 -4.028160 0.345995 -0.364421 26 15 0 -4.703154 -1.170286 -0.321204 27 15 0 -2.498175 0.386275 0.246107 28 1 0 5.930038 -0.942371 -1.610635 29 1 0 0.484305 -0.688443 1.820923 30 1 0 -1.285716 3.136583 -1.322564 31 1 0 -0.598579 1.483088 -1.309638 32 1 0 -0.255848 3.544577 0.927373 33 1 0 1.145266 3.808025 -1.470737 34 1 0 1.852679 1.507914 -1.433786 35 1 0 2.681146 1.829906 1.481205 36 1 0 4.442977 -4.959490 -0.272677 37 1 0 2.976785 -4.683005 0.628283 38 1 0 1.567077 5.133954 0.347312 39 1 0 4.094204 1.592412 -0.933073 40 1 0 -6.151957 -0.978071 -1.912919 41 1 0 -2.942442 -1.798662 -1.340517 42 1 0 -3.373300 -0.499560 1.966320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2426830 0.0990383 0.0763922 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3140.5803758797 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96020264 A.U. after 11 cycles Convg = 0.8432D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003628730 RMS 0.000523993 Step number 49 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.11D-01 DXMaxT set to 6.34D-01 Eigenvalues --- 0.00129 0.00283 0.00350 0.00511 0.00610 Eigenvalues --- 0.00704 0.00859 0.01422 0.01515 0.01939 Eigenvalues --- 0.02110 0.02191 0.02235 0.02377 0.02383 Eigenvalues --- 0.02717 0.02799 0.02895 0.02962 0.03225 Eigenvalues --- 0.03488 0.03689 0.04310 0.04503 0.05138 Eigenvalues --- 0.05173 0.05379 0.05480 0.05587 0.05607 Eigenvalues --- 0.05942 0.06166 0.06480 0.06685 0.07148 Eigenvalues --- 0.07437 0.07772 0.08589 0.09725 0.10625 Eigenvalues --- 0.11918 0.13594 0.13685 0.13901 0.14498 Eigenvalues --- 0.14971 0.15359 0.15933 0.15998 0.15999 Eigenvalues --- 0.16010 0.16057 0.16151 0.16221 0.16428 Eigenvalues --- 0.16732 0.17371 0.17611 0.18696 0.19200 Eigenvalues --- 0.20021 0.20819 0.22276 0.22754 0.23649 Eigenvalues --- 0.23765 0.23916 0.24426 0.25012 0.25027 Eigenvalues --- 0.25619 0.25983 0.26174 0.26484 0.27456 Eigenvalues --- 0.28471 0.29435 0.31374 0.34009 0.34056 Eigenvalues --- 0.34202 0.34242 0.34279 0.34331 0.37116 Eigenvalues --- 0.39171 0.39358 0.40376 0.41493 0.43135 Eigenvalues --- 0.44114 0.44515 0.44775 0.45232 0.48226 Eigenvalues --- 0.50244 0.51036 0.51144 0.51347 0.52147 Eigenvalues --- 0.52729 0.53536 0.54612 0.55534 0.56554 Eigenvalues --- 0.61138 0.62247 0.62410 0.64935 0.65203 Eigenvalues --- 0.74836 0.76643 0.80552 0.84403 0.93980 Eigenvalues --- 0.98748 0.99020 0.99466 1.01612 1.05475 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.70377 -0.48530 -1.34222 0.52119 0.25272 DIIS coeff's: 0.34983 Cosine: 0.965 > 0.620 Length: 1.364 GDIIS step was calculated using 6 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.06124614 RMS(Int)= 0.00083455 Iteration 2 RMS(Cart)= 0.00179231 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52766 -0.00000 -0.00006 -0.00019 -0.00026 2.52741 R2 2.53031 0.00005 -0.00001 0.00011 0.00010 2.53041 R3 2.05508 0.00006 0.00005 0.00021 0.00026 2.05533 R4 2.47731 0.00014 0.00025 -0.00022 0.00003 2.47735 R5 2.62272 0.00007 -0.00004 0.00048 0.00045 2.62316 R6 2.03934 0.00029 -0.00010 0.00023 0.00013 2.03947 R7 2.87968 -0.00039 -0.00188 0.00317 0.00129 2.88097 R8 2.73740 0.00018 0.00049 0.00036 0.00084 2.73824 R9 2.06722 0.00003 -0.00001 -0.00037 -0.00038 2.06684 R10 2.06461 0.00012 0.00003 0.00010 0.00013 2.06474 R11 2.66461 0.00015 0.00005 -0.00005 -0.00000 2.66461 R12 2.64074 -0.00007 0.00012 -0.00008 0.00003 2.64077 R13 2.61053 0.00010 -0.00019 0.00017 -0.00003 2.61050 R14 2.55716 -0.00012 0.00022 0.00026 0.00048 2.55764 R15 2.54731 0.00010 -0.00000 0.00015 0.00015 2.54746 R16 2.54381 -0.00019 -0.00033 0.00005 -0.00027 2.54354 R17 2.60794 -0.00031 -0.00028 0.00017 -0.00011 2.60783 R18 2.91943 -0.00017 -0.00069 -0.00010 -0.00079 2.91864 R19 2.71843 -0.00027 0.00005 0.00062 0.00067 2.71909 R20 2.07190 -0.00003 0.00043 -0.00035 0.00008 2.07198 R21 2.90368 0.00016 -0.00053 0.00005 -0.00047 2.90320 R22 2.67348 0.00039 0.00087 0.00038 0.00126 2.67473 R23 2.07760 0.00001 -0.00003 -0.00003 -0.00006 2.07754 R24 2.92679 0.00002 -0.00025 0.00024 -0.00001 2.92678 R25 2.62728 -0.00001 -0.00063 -0.00117 -0.00181 2.62548 R26 2.08662 0.00025 0.00076 0.00039 0.00115 2.08777 R27 2.77035 -0.00048 -0.00040 -0.00038 -0.00078 2.76958 R28 2.68059 -0.00063 0.00108 -0.00032 0.00076 2.68135 R29 2.07307 -0.00007 -0.00010 -0.00003 -0.00013 2.07294 R30 1.90659 0.00008 0.00016 0.00023 0.00039 1.90698 R31 1.90640 0.00007 0.00009 0.00024 0.00033 1.90672 R32 1.83176 0.00009 0.00009 -0.00003 0.00006 1.83182 R33 1.86494 0.00032 0.00024 0.00044 0.00068 1.86561 R34 3.00306 0.00116 0.00008 0.00106 0.00113 3.00419 R35 1.83718 0.00020 -0.00022 0.00033 0.00010 1.83728 R36 3.01505 0.00187 0.00037 0.00123 0.00160 3.01665 R37 1.87344 0.00013 0.00152 -0.00037 0.00116 1.87460 R38 3.01003 -0.00121 -0.00110 0.00005 -0.00105 3.00897 R39 1.87419 -0.00120 -0.00179 -0.00060 -0.00240 1.87179 R40 2.80146 -0.00075 -0.00079 -0.00029 -0.00108 2.80039 R41 2.81792 -0.00036 0.00025 -0.00040 -0.00015 2.81777 R42 2.99696 -0.00107 -0.00087 0.00013 -0.00074 2.99622 R43 3.13751 -0.00363 -0.00148 -0.00093 -0.00241 3.13510 R44 3.11388 0.00120 -0.00037 0.00105 0.00068 3.11455 A1 2.24253 -0.00005 0.00017 -0.00046 -0.00030 2.24223 A2 2.01945 0.00003 0.00007 0.00021 0.00028 2.01973 A3 2.02120 0.00002 -0.00024 0.00026 0.00002 2.02122 A4 1.98652 -0.00019 -0.00029 -0.00012 -0.00042 1.98610 A5 2.19157 0.00010 0.00038 -0.00018 0.00020 2.19177 A6 2.10498 0.00009 -0.00014 0.00029 0.00015 2.10513 A7 1.90562 -0.00141 0.00242 0.00260 0.00504 1.91066 A8 1.92732 0.00093 -0.00206 0.00207 -0.00001 1.92731 A9 1.94660 0.00011 0.00131 0.00174 0.00309 1.94970 A10 1.84749 0.00069 -0.00050 -0.00380 -0.00432 1.84317 A11 1.91497 0.00012 -0.00221 0.00021 -0.00197 1.91300 A12 1.91919 -0.00043 0.00087 -0.00307 -0.00221 1.91698 A13 2.02795 -0.00009 -0.00026 -0.00001 -0.00027 2.02768 A14 2.31261 0.00011 0.00044 -0.00019 0.00025 2.31286 A15 1.94256 -0.00002 -0.00018 0.00019 0.00001 1.94258 A16 2.13119 0.00001 0.00025 -0.00014 0.00011 2.13130 A17 2.07872 -0.00007 -0.00006 0.00024 0.00017 2.07889 A18 2.07315 0.00006 -0.00020 -0.00010 -0.00030 2.07285 A19 2.19686 0.00019 0.00046 -0.00040 0.00006 2.19693 A20 1.83605 0.00003 0.00009 -0.00016 -0.00007 1.83597 A21 2.25020 -0.00022 -0.00055 0.00058 0.00003 2.25023 A22 1.98845 0.00043 -0.00018 0.00005 -0.00010 1.98835 A23 1.92429 -0.00097 -0.00059 0.00103 0.00043 1.92472 A24 1.89224 0.00021 -0.00078 0.00075 -0.00003 1.89221 A25 1.85114 0.00031 -0.00055 0.00052 -0.00003 1.85111 A26 1.92861 0.00001 0.00104 0.00029 0.00134 1.92995 A27 1.87601 -0.00003 0.00112 -0.00283 -0.00171 1.87430 A28 1.77299 -0.00035 -0.00039 0.00131 0.00091 1.77391 A29 1.94172 0.00013 -0.00058 0.00108 0.00050 1.94222 A30 1.96646 0.00006 0.00130 -0.00144 -0.00013 1.96633 A31 1.88537 0.00025 -0.00018 -0.00066 -0.00084 1.88453 A32 1.94301 0.00003 0.00009 -0.00018 -0.00007 1.94293 A33 1.94588 -0.00012 -0.00030 -0.00000 -0.00031 1.94557 A34 1.75722 0.00006 0.00001 -0.00124 -0.00124 1.75598 A35 1.96446 -0.00011 0.00043 -0.00291 -0.00248 1.96198 A36 1.87736 -0.00000 -0.00164 0.00218 0.00054 1.87790 A37 2.01691 0.00028 0.00249 0.00063 0.00313 2.02004 A38 1.87381 -0.00029 -0.00160 -0.00049 -0.00209 1.87172 A39 1.95897 0.00004 -0.00002 0.00172 0.00171 1.96068 A40 1.98705 0.00016 -0.00054 0.00411 0.00358 1.99063 A41 1.85525 0.00003 -0.00095 -0.00128 -0.00223 1.85302 A42 1.90944 0.00015 0.00085 0.00090 0.00175 1.91120 A43 1.88511 -0.00038 0.00009 -0.00154 -0.00144 1.88367 A44 1.90283 0.00005 0.00076 -0.00172 -0.00097 1.90186 A45 1.92336 -0.00003 -0.00030 -0.00057 -0.00086 1.92250 A46 2.06791 -0.00001 -0.00090 -0.00046 -0.00135 2.06657 A47 2.08342 0.00000 -0.00057 -0.00046 -0.00101 2.08241 A48 2.08558 0.00002 -0.00069 -0.00044 -0.00112 2.08446 A49 2.06526 0.00005 0.00004 0.00002 0.00006 2.06532 A50 1.95503 -0.00003 -0.00035 0.00063 0.00028 1.95531 A51 1.81488 0.00001 0.00021 0.00005 0.00026 1.81514 A52 1.84464 0.00018 0.00014 0.00011 0.00025 1.84490 A53 2.21717 -0.00010 0.00098 -0.00116 -0.00018 2.21700 A54 2.21401 -0.00007 -0.00162 0.00089 -0.00072 2.21329 A55 1.89030 -0.00006 -0.00013 -0.00021 -0.00035 1.88995 A56 1.84423 0.00052 0.00328 -0.00106 0.00221 1.84644 A57 1.96928 -0.00016 0.00116 -0.00046 0.00070 1.96998 A58 1.89425 0.00081 0.00118 0.00091 0.00210 1.89635 A59 1.88915 0.00183 0.00802 0.00071 0.00873 1.89788 A60 1.92585 -0.00003 0.00008 -0.00010 -0.00005 1.92580 A61 2.12877 -0.00188 -0.00024 -0.00471 -0.00495 2.12381 A62 1.97161 0.00287 0.00361 0.00190 0.00551 1.97711 A63 1.80618 -0.00024 -0.00017 0.00077 0.00060 1.80678 A64 2.01663 -0.00027 -0.00093 -0.00108 -0.00201 2.01462 A65 1.82263 -0.00041 -0.00206 -0.00023 -0.00229 1.82034 A66 2.08408 -0.00000 0.00145 -0.00213 -0.00069 2.08340 A67 1.80343 0.00050 -0.00131 -0.00058 -0.00188 1.80155 A68 1.90304 0.00043 0.00244 0.00340 0.00584 1.90887 A69 2.07352 -0.00099 -0.00318 -0.00233 -0.00550 2.06801 A70 1.79645 0.00068 0.00289 0.00539 0.00832 1.80477 A71 1.81095 0.00103 0.00466 -0.00357 0.00112 1.81206 A72 2.04574 0.00009 0.00092 0.00088 0.00182 2.04757 A73 1.89857 0.00076 0.00138 0.00211 0.00349 1.90206 A74 1.80788 -0.00159 -0.00696 -0.00330 -0.01026 1.79762 D1 -0.00542 0.00005 -0.00049 0.00100 0.00051 -0.00491 D2 3.13983 0.00001 0.00016 -0.00003 0.00013 3.13996 D3 0.00278 -0.00007 0.00005 -0.00093 -0.00088 0.00190 D4 3.14071 -0.00002 -0.00060 0.00010 -0.00050 3.14021 D5 0.01167 -0.00010 0.00163 -0.00180 -0.00017 0.01151 D6 3.13654 -0.00019 -0.00140 -0.00291 -0.00430 3.13224 D7 -0.01619 0.00016 -0.00215 0.00428 0.00213 -0.01405 D8 -3.03409 0.00010 0.00194 0.00553 0.00748 -3.02662 D9 3.14121 0.00026 0.00071 0.00533 0.00604 -3.13593 D10 0.12330 0.00019 0.00479 0.00658 0.01138 0.13469 D11 -3.05238 -0.00088 -0.01007 -0.02524 -0.03532 -3.08770 D12 1.15205 -0.00087 -0.00887 -0.02666 -0.03552 1.11653 D13 -0.89727 -0.00040 -0.00940 -0.02427 -0.03368 -0.93095 D14 -1.02796 -0.00034 -0.01046 -0.02713 -0.03760 -1.06556 D15 -3.10672 -0.00034 -0.00926 -0.02856 -0.03780 3.13866 D16 1.12715 0.00013 -0.00979 -0.02617 -0.03596 1.09118 D17 1.11158 -0.00015 -0.00990 -0.02839 -0.03829 1.07330 D18 -0.96717 -0.00015 -0.00870 -0.02981 -0.03849 -1.00566 D19 -3.01649 0.00032 -0.00922 -0.02742 -0.03665 -3.05314 D20 -1.90936 0.00085 0.03843 0.03347 0.07194 -1.83742 D21 2.29901 0.00010 0.03995 0.03180 0.07175 2.37076 D22 0.22894 0.00015 0.04037 0.03745 0.07779 0.30673 D23 3.12647 -0.00008 -0.00075 -0.00155 -0.00230 3.12417 D24 0.00223 -0.00007 -0.00000 -0.00154 -0.00154 0.00069 D25 -0.02904 -0.00007 -0.00059 -0.00207 -0.00266 -0.03171 D26 3.12990 -0.00006 0.00015 -0.00205 -0.00190 3.12800 D27 -0.00514 0.00005 -0.00048 0.00169 0.00120 -0.00394 D28 3.12381 0.00011 -0.00062 0.00353 0.00291 3.12672 D29 -3.13572 0.00004 -0.00061 0.00210 0.00149 -3.13423 D30 -0.00677 0.00011 -0.00075 0.00394 0.00319 -0.00357 D31 -3.13092 -0.00002 -0.00066 -0.00090 -0.00156 -3.13248 D32 -0.00274 -0.00001 -0.00051 -0.00140 -0.00191 -0.00464 D33 2.99368 0.00004 -0.00343 -0.00152 -0.00495 2.98873 D34 0.17559 -0.00001 0.00363 0.00318 0.00681 0.18240 D35 -0.16521 0.00003 -0.00417 -0.00154 -0.00571 -0.17092 D36 -2.98330 -0.00002 0.00289 0.00317 0.00606 -2.97724 D37 0.00243 0.00003 0.00043 0.00036 0.00079 0.00322 D38 -3.12239 0.00003 0.00115 0.00038 0.00152 -3.12087 D39 0.00277 0.00001 0.00046 -0.00051 -0.00005 0.00272 D40 -3.12314 -0.00007 0.00062 -0.00279 -0.00217 -3.12531 D41 0.01296 -0.00015 0.00163 -0.00470 -0.00307 0.00989 D42 3.03116 -0.00009 -0.00222 -0.00614 -0.00835 3.02281 D43 3.14139 -0.00008 0.00150 -0.00279 -0.00130 3.14009 D44 -0.12360 -0.00003 -0.00235 -0.00423 -0.00657 -0.13017 D45 -1.59523 0.00065 0.00387 -0.01012 -0.00626 -1.60149 D46 2.68523 0.00050 0.00451 -0.01049 -0.00598 2.67925 D47 0.48530 0.00050 0.00436 -0.01022 -0.00586 0.47944 D48 0.52462 -0.00008 0.00265 -0.00844 -0.00580 0.51883 D49 -1.47810 -0.00023 0.00329 -0.00881 -0.00552 -1.48361 D50 2.60516 -0.00023 0.00314 -0.00855 -0.00540 2.59975 D51 2.55270 0.00006 0.00420 -0.01135 -0.00716 2.54554 D52 0.54998 -0.00010 0.00484 -0.01172 -0.00688 0.54310 D53 -1.64995 -0.00009 0.00469 -0.01145 -0.00677 -1.65672 D54 1.99707 0.00018 -0.00298 0.01559 0.01260 2.00967 D55 -0.16348 0.00003 -0.00211 0.01459 0.01248 -0.15100 D56 -2.22678 -0.00013 -0.00359 0.01539 0.01180 -2.21498 D57 -0.65266 0.00013 -0.00245 0.00013 -0.00232 -0.65498 D58 -2.81035 -0.00018 -0.00565 0.00161 -0.00404 -2.81439 D59 1.30600 -0.00016 -0.00475 -0.00020 -0.00495 1.30105 D60 1.39141 0.00021 -0.00336 0.00170 -0.00166 1.38976 D61 -0.76628 -0.00010 -0.00656 0.00318 -0.00338 -0.76965 D62 -2.93311 -0.00008 -0.00566 0.00137 -0.00429 -2.93740 D63 -2.74982 0.00025 -0.00380 0.00115 -0.00265 -2.75247 D64 1.37567 -0.00006 -0.00700 0.00263 -0.00437 1.37130 D65 -0.79116 -0.00004 -0.00610 0.00081 -0.00528 -0.79644 D66 -1.30078 0.00002 0.00824 0.00005 0.00829 -1.29249 D67 3.05069 0.00024 0.00908 -0.00168 0.00741 3.05810 D68 0.91049 0.00011 0.00928 -0.00102 0.00826 0.91875 D69 2.65800 -0.00029 0.00010 0.00782 0.00792 2.66592 D70 0.58491 0.00007 0.00092 0.00820 0.00912 0.59403 D71 -1.49157 -0.00000 0.00136 0.00911 0.01048 -1.48109 D72 -1.50415 -0.00024 0.00192 0.00374 0.00566 -1.49849 D73 2.70595 0.00012 0.00273 0.00413 0.00686 2.71281 D74 0.62947 0.00005 0.00317 0.00504 0.00822 0.63768 D75 0.69662 -0.00022 0.00243 0.00610 0.00852 0.70515 D76 -1.37647 0.00014 0.00324 0.00648 0.00973 -1.36674 D77 2.83024 0.00007 0.00368 0.00740 0.01108 2.84132 D78 3.11409 0.00016 -0.00879 -0.00073 -0.00952 3.10457 D79 1.10862 -0.00002 -0.01081 0.00255 -0.00825 1.10037 D80 -1.04806 0.00011 -0.01062 0.00125 -0.00937 -1.05744 D81 -2.46969 0.00033 0.00517 -0.00501 0.00016 -2.46953 D82 0.82089 0.00024 0.00992 -0.00341 0.00652 0.82741 D83 -0.41372 0.00021 0.00374 -0.00517 -0.00145 -0.41517 D84 2.87686 0.00012 0.00849 -0.00357 0.00491 2.88177 D85 1.67625 -0.00001 0.00387 -0.00774 -0.00386 1.67238 D86 -1.31636 -0.00010 0.00862 -0.00613 0.00249 -1.31387 D87 -0.26920 -0.00007 0.00080 -0.01449 -0.01369 -0.28289 D88 -2.40808 -0.00007 0.00192 -0.01780 -0.01588 -2.42396 D89 1.79813 0.00012 0.00111 -0.01446 -0.01335 1.78478 D90 -0.44787 -0.00046 -0.01506 -0.00908 -0.02414 -0.47201 D91 -2.75867 -0.00005 -0.01616 -0.00606 -0.02221 -2.78088 D92 1.43445 -0.00015 -0.01721 -0.00952 -0.02674 1.40771 D93 2.73895 0.00004 0.01048 -0.00089 0.00958 2.74854 D94 -1.27343 -0.00056 0.01016 -0.00335 0.00682 -1.26662 D95 0.84226 0.00040 0.01320 -0.00070 0.01249 0.85475 D96 -1.32797 -0.00010 0.01528 0.00084 0.01610 -1.31187 D97 2.66139 -0.00008 0.01370 -0.00358 0.01015 2.67154 D98 0.78137 0.00109 0.01880 -0.00066 0.01812 0.79949 D99 2.30388 -0.00061 -0.04351 -0.02828 -0.07176 2.23212 D100 -0.00641 0.00006 -0.04256 -0.03065 -0.07322 -0.07963 D101 -2.09696 0.00021 -0.03975 -0.03141 -0.07118 -2.16814 D102 3.13699 0.00000 -0.00164 -0.00163 -0.00327 3.13371 D103 -1.26185 -0.00022 -0.00296 -0.00107 -0.00403 -1.26588 D104 0.97206 0.00033 -0.00066 -0.00206 -0.00270 0.96936 D105 -1.26894 0.00044 0.00353 0.00246 0.00598 -1.26296 D106 0.95440 0.00031 0.00337 -0.00133 0.00204 0.95644 D107 -3.14040 -0.00011 0.00112 -0.00110 0.00004 -3.14036 Item Value Threshold Converged? Maximum Force 0.003629 0.002500 NO RMS Force 0.000524 0.001667 YES Maximum Displacement 0.282950 0.010000 NO RMS Displacement 0.061265 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364851 0.000000 3 C 7.020386 4.513270 0.000000 4 C 2.669403 2.122057 6.016001 0.000000 5 C 2.305956 3.517459 7.265374 1.410052 0.000000 6 C 2.226388 2.206427 5.235003 1.397436 2.383193 7 C 6.491361 4.113698 1.524541 5.635891 6.928029 8 C 5.939614 4.715592 2.572816 5.754357 6.884680 9 C 4.406760 3.779225 3.232456 4.397944 5.429995 10 C 4.417430 2.554394 3.389079 3.636693 4.882079 11 N 3.539051 4.282070 8.257092 2.418502 1.353445 12 N 1.337446 4.438309 7.691587 2.378040 1.348057 13 N 1.339035 3.528205 5.817957 2.443150 2.813681 14 N 4.030065 1.310955 5.647336 1.381418 2.555257 15 N 3.568099 1.388117 4.135531 2.206369 3.523484 16 O 6.450094 5.428252 3.759623 6.442618 7.548185 17 O 3.985239 4.644992 4.560146 4.755198 5.530980 18 O 11.160358 7.725383 6.200946 9.187884 10.208191 19 O 8.959563 5.957840 5.295265 7.066361 7.948620 20 O 8.242777 4.105989 3.693355 6.112737 7.435199 21 O 9.800442 5.893558 5.752644 7.487073 8.563362 22 O 6.704108 3.478326 3.034015 4.882131 6.022929 23 O 5.697118 2.794704 2.432108 4.476001 5.834061 24 O 7.889854 4.647430 1.449016 6.435868 7.749303 25 O 9.201565 5.702910 3.702764 7.366967 8.549490 26 P 9.700710 6.155248 5.167202 7.642349 8.694596 27 P 7.761843 4.144634 2.650860 5.917358 7.180853 28 H 1.087635 5.399143 7.680866 3.756795 3.269921 29 H 5.424230 1.079241 4.176308 3.175993 4.549051 30 H 7.785203 5.588291 1.093726 7.003720 8.206622 31 H 6.344025 4.155448 1.092615 5.398029 6.555575 32 H 7.427282 4.824819 2.140688 6.500222 7.830060 33 H 6.431531 5.541313 2.674234 6.455391 7.504936 34 H 4.279003 3.727940 3.000526 4.202878 5.169878 35 H 4.627719 3.098816 4.246033 4.043512 5.213307 36 H 3.834955 5.260513 9.097594 3.313927 2.037058 37 H 4.345481 4.087569 8.165166 2.622664 2.046229 38 H 7.405454 6.185148 3.902492 7.335462 8.474637 39 H 3.009059 4.354757 5.094546 4.062817 4.682844 40 H 11.231116 8.082162 6.309445 9.414486 10.375924 41 H 7.973282 5.056024 4.658629 6.114472 7.014262 42 H 8.777653 4.585607 4.560877 6.492381 7.744143 6 7 8 9 10 6 C 0.000000 7 C 4.674271 0.000000 8 C 4.538365 1.544480 0.000000 9 C 3.107149 2.388080 1.536308 0.000000 10 C 2.544831 2.345848 2.373859 1.548785 0.000000 11 N 3.647258 8.020288 8.116872 6.702115 6.049689 12 N 2.683469 7.279893 6.946138 5.418708 5.184435 13 N 1.345981 5.186665 4.637139 3.109590 3.109840 14 N 2.294278 5.365210 5.850751 4.731156 3.665255 15 N 1.380005 3.495284 3.683036 2.529265 1.465597 16 O 5.171238 2.444509 1.415406 2.388678 2.914079 17 O 3.360532 3.642889 2.432729 1.389342 2.489579 18 O 9.341659 7.450260 8.740577 8.976447 8.598274 19 O 7.329084 6.494557 7.591250 7.443404 7.105512 20 O 6.068870 4.098288 5.586145 5.759079 4.838920 21 O 7.826066 6.602609 8.004774 8.019337 7.241463 22 O 4.835215 3.918218 4.988712 4.742471 4.297642 23 O 3.657166 1.438881 2.384413 2.374032 1.418907 24 O 5.906998 2.428316 3.827366 4.425316 4.151684 25 O 7.263521 4.890485 6.220864 6.539630 6.164825 26 P 7.831616 6.291635 7.600307 7.687871 7.184981 27 P 5.733444 3.562656 4.928461 5.100798 4.565471 28 H 3.213926 7.123802 6.368034 4.874550 5.134059 29 H 3.230689 3.844143 4.768099 4.154260 2.834041 30 H 6.147880 2.164340 2.838478 3.801306 4.252382 31 H 4.680352 2.179528 2.860754 3.034687 3.325585 32 H 5.569662 1.096445 2.185873 3.300132 3.105392 33 H 5.239754 2.214168 1.099387 2.190241 3.344414 34 H 3.051666 2.703467 2.146397 1.104801 2.152599 35 H 2.954967 2.957497 2.810762 2.176343 1.096951 36 H 4.418399 8.887532 8.890466 7.432436 6.902125 37 H 3.995210 8.015618 8.301616 6.976720 6.184716 38 H 6.092531 2.718353 1.950389 3.236583 3.746883 39 H 2.691072 4.272512 3.263551 1.910897 2.660692 40 H 9.527604 7.665753 8.850368 9.075957 8.851777 41 H 6.346981 5.776996 6.806125 6.546933 6.208552 42 H 6.637494 5.065811 6.535667 6.625800 5.676796 11 12 13 14 15 11 N 0.000000 12 N 2.324886 0.000000 13 N 4.166217 2.410402 0.000000 14 N 3.066006 3.717382 3.588715 0.000000 15 N 4.624425 4.041335 2.459746 2.261391 0.000000 16 O 8.809110 7.532937 5.150090 6.579095 4.357053 17 O 6.874245 5.200216 2.809430 5.403107 3.267317 18 O 10.461705 11.149641 10.369411 8.205305 8.428216 19 O 8.174508 8.856253 8.319498 6.225428 6.647902 20 O 7.952341 8.400262 7.227070 5.004969 4.842144 21 O 8.721085 9.665984 9.029803 6.300187 6.875023 22 O 6.604331 6.843871 5.843510 4.120671 3.959707 23 O 6.863710 6.335273 4.425189 4.087546 2.332686 24 O 8.579418 8.386470 6.725651 5.763144 4.687418 25 O 9.063496 9.394312 8.248117 6.462011 6.207016 26 P 8.968107 9.669510 8.911598 6.627989 6.918798 27 P 7.803216 8.008822 6.751236 5.035816 4.605905 28 H 4.381494 2.057760 2.060101 5.116726 4.487729 29 H 5.193722 5.513927 4.512520 2.128318 2.148841 30 H 9.230992 8.538008 6.585770 6.708709 5.118129 31 H 7.527467 6.956768 5.239333 5.134893 3.762915 32 H 8.895831 8.218461 6.103594 6.122647 4.325835 33 H 8.743007 7.476515 5.203028 6.616155 4.512085 34 H 6.392156 5.188078 3.110066 4.548729 2.621576 35 H 6.381142 5.440291 3.359043 4.131735 2.096771 36 H 1.009128 2.505688 4.709813 4.063271 5.507658 37 H 1.008995 3.233041 4.765087 2.784521 4.722473 38 H 9.720646 8.485822 6.104827 7.386352 5.204130 39 H 6.035524 4.250762 1.893154 4.901497 2.981454 40 H 10.653392 11.244417 10.474406 8.536240 8.686831 41 H 7.312153 7.897152 7.328231 5.329474 5.699261 42 H 8.105504 8.801226 7.854189 5.286267 5.500078 16 17 18 19 20 16 O 0.000000 17 O 2.691256 0.000000 18 O 9.876940 10.332060 0.000000 19 O 8.855302 8.710078 2.502458 0.000000 20 O 6.390721 7.098211 4.570337 4.120490 0.000000 21 O 9.006263 9.358279 2.597410 2.657962 2.836298 22 O 6.202878 6.040776 4.535533 2.810152 2.650222 23 O 3.060562 3.607538 7.514248 6.325724 3.625084 24 O 4.826626 5.798260 5.084721 4.552728 2.493970 25 O 7.321272 7.918050 2.565608 2.551879 2.550652 26 P 8.732950 9.038101 1.589751 1.596345 3.238914 27 P 5.999034 6.481304 4.078725 3.233087 1.592281 28 H 6.787668 4.176520 12.049404 9.840230 9.203278 29 H 5.463047 5.198913 7.038212 5.531682 3.120734 30 H 3.938140 4.995151 6.449965 5.794808 4.508131 31 H 4.218800 4.340815 6.118172 4.816775 3.964819 32 H 2.538928 4.409994 7.660734 7.033725 4.176742 33 H 2.085971 2.873543 8.790262 7.689286 6.145623 34 H 3.319799 2.077901 8.377726 6.694613 5.624313 35 H 2.797484 2.626445 9.497024 8.093852 5.470837 36 H 9.582841 7.488285 11.226101 8.878442 8.913083 37 H 9.043917 7.327859 9.838477 7.606717 7.441570 38 H 0.969356 3.589925 9.951537 9.150925 6.608314 39 H 3.603523 0.987241 10.526961 8.727774 7.316805 40 H 10.054028 10.400791 0.972249 2.492869 5.206991 41 H 8.081272 7.788512 3.343523 0.991995 3.760866 42 H 7.368736 7.956514 4.068349 3.772266 0.990509 21 22 23 24 25 21 O 0.000000 22 O 3.546910 0.000000 23 O 6.203510 3.568918 0.000000 24 O 4.532628 2.628152 2.889847 0.000000 25 O 2.565003 2.557022 5.015516 2.530935 0.000000 26 P 1.481902 3.100124 6.158119 4.061488 1.659023 27 P 3.114826 1.491098 3.436783 1.585530 1.648151 28 H 10.796734 7.601257 6.468386 8.666608 10.068409 29 H 5.093354 3.092131 2.524917 4.010452 4.990566 30 H 6.392485 3.886786 3.379756 2.036806 4.082387 31 H 5.694549 2.508903 2.697574 2.087102 3.758052 32 H 6.816179 4.605527 2.053190 2.606259 5.114481 33 H 8.372473 5.293756 3.308093 4.066370 6.351883 34 H 7.587171 4.132505 2.747181 4.221847 6.059120 35 H 8.008123 5.288784 2.070989 4.943966 7.043972 36 H 9.568819 7.444170 7.778921 9.475219 9.913526 37 H 8.003810 6.225776 6.812217 8.318891 8.582850 38 H 9.231730 6.614455 3.609558 4.888925 7.413349 39 H 9.439786 6.096204 3.962872 6.257204 8.196236 40 H 3.408469 4.731476 7.833421 5.351901 2.927641 41 H 2.965781 1.959658 5.527423 4.079224 2.599432 42 H 1.982077 2.973450 4.541056 3.320841 2.580339 26 27 28 29 30 26 P 0.000000 27 P 2.762267 0.000000 28 H 10.625396 8.650227 0.000000 29 H 5.474876 3.432514 6.442322 0.000000 30 H 5.643757 3.406624 8.351094 5.268214 0.000000 31 H 5.014172 2.691908 7.006980 4.011100 1.789137 32 H 6.594607 3.918799 8.053379 4.386166 2.494618 33 H 7.782490 5.260066 6.756672 5.612305 2.550747 34 H 7.119834 4.722650 4.780712 4.153917 3.573355 35 H 8.074592 5.430139 5.270214 3.359744 5.036501 36 H 9.769846 8.699893 4.486870 6.188596 10.038003 37 H 8.350937 7.394360 5.265389 4.857797 9.174523 38 H 8.915910 6.225514 7.729286 6.097910 3.859089 39 H 9.171452 6.724447 3.204443 5.082286 5.644143 40 H 2.161955 4.449861 12.070599 7.487398 6.458578 41 H 2.131977 2.748258 8.856096 4.716419 5.267815 42 H 2.743511 2.128358 9.774206 3.614282 5.341459 31 32 33 34 35 31 H 0.000000 32 H 3.064707 0.000000 33 H 2.880267 2.792917 0.000000 34 H 2.450445 3.762777 2.408861 0.000000 35 H 4.338547 3.431277 3.866030 3.048888 0.000000 36 H 8.317838 9.793625 9.462536 7.084598 7.222567 37 H 7.462726 8.849120 8.953980 6.639796 6.568382 38 H 4.539584 2.482962 2.292144 4.051702 3.652743 39 H 4.715147 5.115632 3.726939 2.304579 2.812564 40 H 6.131298 7.950170 8.789224 8.391997 9.806154 41 H 4.074468 6.411567 6.949746 5.786064 7.211939 42 H 4.723087 5.164557 7.070953 6.417160 6.314673 36 37 38 39 40 36 H 0.000000 37 H 1.742711 0.000000 38 H 10.509242 9.917839 0.000000 39 H 6.596231 6.564906 4.532200 0.000000 40 H 11.369141 10.079023 10.125959 10.594916 0.000000 41 H 8.034381 6.798593 8.445931 7.769136 3.371009 42 H 9.048447 7.490649 7.598150 8.108064 4.808382 41 42 41 H 0.000000 42 H 3.580886 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.029472 -1.286256 -0.992303 2 6 0 1.306384 -0.985128 1.265983 3 6 0 -0.940906 2.395906 -0.705793 4 6 0 2.909975 -2.087129 0.419097 5 6 0 3.847603 -3.028915 -0.052219 6 6 0 3.164598 -0.750745 0.099611 7 6 0 0.167942 2.833648 0.244504 8 6 0 1.416413 3.398793 -0.467781 9 6 0 2.280269 2.138225 -0.625776 10 6 0 1.977940 1.416000 0.710533 11 7 0 3.729196 -4.352512 0.204459 12 7 0 4.908249 -2.598538 -0.764303 13 7 0 4.216384 -0.295005 -0.605877 14 7 0 1.742031 -2.215698 1.145520 15 7 0 2.114126 -0.041821 0.645826 16 8 0 2.115593 4.306087 0.363688 17 8 0 3.616408 2.437737 -0.860924 18 8 0 -6.126234 -1.002026 -0.840541 19 8 0 -3.893344 -1.930355 -1.484515 20 8 0 -2.586059 0.216137 1.780760 21 8 0 -4.538358 -1.720256 1.085422 22 8 0 -1.621074 -0.557444 -0.563179 23 8 0 0.626852 1.714917 1.024391 24 8 0 -2.087429 1.952470 0.061341 25 8 0 -4.002366 0.346129 -0.336550 26 15 0 -4.645324 -1.182569 -0.291344 27 15 0 -2.447979 0.415369 0.207039 28 1 0 5.901095 -0.985945 -1.569397 29 1 0 0.401384 -0.686131 1.772281 30 1 0 -1.293646 3.245214 -1.297813 31 1 0 -0.610956 1.592995 -1.369323 32 1 0 -0.245069 3.571946 0.942020 33 1 0 1.180835 3.846856 -1.443689 34 1 0 1.837794 1.529328 -1.434508 35 1 0 2.642087 1.801749 1.493737 36 1 0 4.351737 -4.990750 -0.268229 37 1 0 2.873749 -4.702655 0.609035 38 1 0 1.610213 5.132249 0.404912 39 1 0 4.081811 1.568527 -0.911116 40 1 0 -6.167060 -0.961876 -1.811102 41 1 0 -2.919060 -1.764545 -1.398882 42 1 0 -3.205315 -0.537495 1.953005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2409861 0.1016625 0.0775645 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3150.9640406849 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96047561 A.U. after 12 cycles Convg = 0.6083D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003728234 RMS 0.000393679 Step number 50 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.62D+00 RLast= 2.25D-01 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00093 0.00268 0.00367 0.00407 0.00537 Eigenvalues --- 0.00771 0.00857 0.01409 0.01582 0.01927 Eigenvalues --- 0.02106 0.02188 0.02234 0.02374 0.02383 Eigenvalues --- 0.02721 0.02799 0.02890 0.02936 0.03214 Eigenvalues --- 0.03395 0.03672 0.04304 0.04477 0.05144 Eigenvalues --- 0.05200 0.05375 0.05463 0.05577 0.05593 Eigenvalues --- 0.05924 0.06125 0.06477 0.06570 0.07218 Eigenvalues --- 0.07393 0.07722 0.08577 0.09736 0.10637 Eigenvalues --- 0.11923 0.13417 0.13732 0.13929 0.14465 Eigenvalues --- 0.15007 0.15334 0.15969 0.15998 0.15999 Eigenvalues --- 0.16009 0.16074 0.16191 0.16222 0.16418 Eigenvalues --- 0.16853 0.17385 0.17747 0.18740 0.19216 Eigenvalues --- 0.19983 0.20655 0.22310 0.22749 0.23475 Eigenvalues --- 0.23646 0.23982 0.24520 0.24762 0.25029 Eigenvalues --- 0.25047 0.25646 0.26060 0.26506 0.27019 Eigenvalues --- 0.28633 0.29214 0.30890 0.33991 0.34054 Eigenvalues --- 0.34189 0.34243 0.34305 0.34350 0.36873 Eigenvalues --- 0.39107 0.39350 0.40047 0.41276 0.43029 Eigenvalues --- 0.43409 0.44147 0.44613 0.45788 0.48184 Eigenvalues --- 0.50340 0.51041 0.51157 0.51565 0.52567 Eigenvalues --- 0.53013 0.53336 0.54637 0.55554 0.56234 Eigenvalues --- 0.61026 0.61139 0.62291 0.65188 0.66313 Eigenvalues --- 0.75258 0.76545 0.80525 0.84569 0.92717 Eigenvalues --- 0.98699 0.99295 0.99803 1.01481 1.12588 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.91571 -0.40082 -0.59910 -0.78543 0.38838 DIIS coeff's: 0.30643 0.17483 Cosine: 0.969 > 0.560 Length: 1.003 GDIIS step was calculated using 7 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.13276011 RMS(Int)= 0.00420793 Iteration 2 RMS(Cart)= 0.00925950 RMS(Int)= 0.00005535 Iteration 3 RMS(Cart)= 0.00004860 RMS(Int)= 0.00005234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005234 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52741 0.00013 -0.00027 -0.00004 -0.00031 2.52710 R2 2.53041 0.00001 0.00002 0.00016 0.00018 2.53059 R3 2.05533 -0.00004 0.00040 -0.00017 0.00023 2.05556 R4 2.47735 0.00013 0.00005 -0.00011 -0.00006 2.47729 R5 2.62316 -0.00005 0.00072 -0.00004 0.00069 2.62385 R6 2.03947 0.00022 0.00031 0.00022 0.00053 2.04000 R7 2.88097 -0.00076 -0.00036 0.00035 -0.00002 2.88095 R8 2.73824 -0.00001 0.00116 0.00015 0.00131 2.73955 R9 2.06684 0.00005 -0.00028 -0.00049 -0.00077 2.06607 R10 2.06474 0.00012 0.00023 0.00024 0.00048 2.06522 R11 2.66461 0.00006 0.00008 -0.00018 -0.00010 2.66451 R12 2.64077 -0.00009 -0.00003 0.00016 0.00013 2.64090 R13 2.61050 0.00013 0.00004 -0.00013 -0.00010 2.61040 R14 2.55764 -0.00012 0.00054 0.00020 0.00074 2.55838 R15 2.54746 0.00004 0.00013 -0.00003 0.00010 2.54756 R16 2.54354 -0.00012 -0.00047 -0.00001 -0.00048 2.54306 R17 2.60783 -0.00044 -0.00007 -0.00025 -0.00032 2.60751 R18 2.91864 -0.00021 -0.00085 -0.00064 -0.00146 2.91718 R19 2.71909 -0.00029 0.00063 0.00070 0.00130 2.72039 R20 2.07198 0.00000 0.00043 -0.00021 0.00022 2.07220 R21 2.90320 0.00047 -0.00022 0.00149 0.00131 2.90451 R22 2.67473 0.00004 0.00192 -0.00059 0.00134 2.67607 R23 2.07754 0.00008 -0.00000 0.00028 0.00028 2.07782 R24 2.92678 -0.00025 -0.00065 -0.00050 -0.00115 2.92563 R25 2.62548 0.00046 -0.00171 0.00017 -0.00154 2.62394 R26 2.08777 -0.00010 0.00131 -0.00051 0.00080 2.08857 R27 2.76958 -0.00064 -0.00134 -0.00071 -0.00205 2.76753 R28 2.68135 -0.00041 0.00137 0.00003 0.00137 2.68271 R29 2.07294 -0.00000 -0.00006 0.00007 0.00001 2.07295 R30 1.90698 -0.00006 0.00054 -0.00006 0.00048 1.90746 R31 1.90672 -0.00004 0.00045 -0.00001 0.00044 1.90716 R32 1.83182 0.00008 0.00009 0.00002 0.00011 1.83193 R33 1.86561 0.00001 0.00087 -0.00010 0.00077 1.86639 R34 3.00419 0.00082 0.00184 0.00135 0.00319 3.00738 R35 1.83728 0.00014 0.00029 0.00006 0.00035 1.83764 R36 3.01665 0.00159 0.00144 0.00189 0.00332 3.01998 R37 1.87460 -0.00101 0.00224 -0.00110 0.00114 1.87574 R38 3.00897 -0.00030 -0.00069 0.00096 0.00026 3.00924 R39 1.87179 -0.00075 -0.00430 -0.00010 -0.00440 1.86739 R40 2.80039 -0.00045 -0.00217 0.00002 -0.00215 2.79824 R41 2.81777 -0.00059 0.00071 -0.00077 -0.00007 2.81770 R42 2.99622 -0.00034 -0.00184 0.00085 -0.00099 2.99522 R43 3.13510 -0.00373 -0.00045 -0.00268 -0.00313 3.13197 R44 3.11455 0.00006 -0.00530 0.00199 -0.00331 3.11124 A1 2.24223 0.00001 -0.00016 0.00004 -0.00012 2.24211 A2 2.01973 -0.00001 0.00027 -0.00007 0.00020 2.01994 A3 2.02122 0.00000 -0.00012 0.00003 -0.00008 2.02113 A4 1.98610 -0.00016 -0.00051 0.00023 -0.00028 1.98582 A5 2.19177 0.00010 0.00046 -0.00033 0.00010 2.19187 A6 2.10513 0.00006 -0.00006 0.00008 0.00000 2.10514 A7 1.91066 -0.00154 0.00464 0.00016 0.00481 1.91547 A8 1.92731 0.00061 0.00063 -0.00072 -0.00010 1.92721 A9 1.94970 0.00019 0.00314 0.00280 0.00597 1.95567 A10 1.84317 0.00081 -0.00316 -0.00184 -0.00503 1.83814 A11 1.91300 0.00028 -0.00350 0.00109 -0.00241 1.91060 A12 1.91698 -0.00032 -0.00215 -0.00174 -0.00391 1.91307 A13 2.02768 -0.00007 -0.00034 0.00029 -0.00005 2.02763 A14 2.31286 0.00014 0.00039 -0.00024 0.00015 2.31301 A15 1.94258 -0.00006 -0.00005 -0.00003 -0.00008 1.94250 A16 2.13130 0.00002 0.00020 -0.00005 0.00016 2.13146 A17 2.07889 -0.00011 0.00008 -0.00001 0.00007 2.07896 A18 2.07285 0.00009 -0.00031 0.00006 -0.00025 2.07260 A19 2.19693 0.00030 0.00029 -0.00037 -0.00009 2.19684 A20 1.83597 0.00007 0.00005 0.00009 0.00014 1.83611 A21 2.25023 -0.00036 -0.00031 0.00027 -0.00005 2.25018 A22 1.98835 0.00022 -0.00031 -0.00243 -0.00264 1.98571 A23 1.92472 -0.00088 -0.00267 -0.00181 -0.00443 1.92029 A24 1.89221 0.00025 0.00153 0.00101 0.00250 1.89471 A25 1.85111 0.00036 0.00012 0.00172 0.00168 1.85278 A26 1.92995 0.00000 0.00154 0.00122 0.00281 1.93276 A27 1.87430 0.00004 -0.00035 0.00041 0.00009 1.87440 A28 1.77391 -0.00038 0.00055 0.00117 0.00157 1.77548 A29 1.94222 0.00003 0.00021 0.00039 0.00062 1.94284 A30 1.96633 0.00014 0.00054 -0.00121 -0.00062 1.96571 A31 1.88453 0.00029 -0.00050 -0.00014 -0.00061 1.88392 A32 1.94293 0.00004 -0.00014 0.00004 -0.00005 1.94288 A33 1.94557 -0.00013 -0.00060 -0.00010 -0.00073 1.94485 A34 1.75598 0.00005 -0.00149 -0.00082 -0.00249 1.75349 A35 1.96198 0.00013 -0.00188 -0.00176 -0.00354 1.95844 A36 1.87790 0.00004 0.00005 0.00168 0.00174 1.87964 A37 2.02004 0.00000 0.00487 0.00084 0.00578 2.02583 A38 1.87172 -0.00019 -0.00379 -0.00113 -0.00491 1.86682 A39 1.96068 -0.00003 0.00162 0.00109 0.00269 1.96337 A40 1.99063 -0.00028 0.00347 0.00379 0.00733 1.99797 A41 1.85302 0.00007 -0.00385 -0.00257 -0.00662 1.84639 A42 1.91120 0.00010 0.00264 -0.00105 0.00160 1.91279 A43 1.88367 -0.00006 -0.00173 -0.00135 -0.00294 1.88073 A44 1.90186 0.00013 -0.00015 -0.00024 -0.00045 1.90141 A45 1.92250 0.00004 -0.00063 0.00139 0.00080 1.92329 A46 2.06657 0.00001 -0.00192 -0.00019 -0.00219 2.06437 A47 2.08241 -0.00000 -0.00156 -0.00031 -0.00196 2.08045 A48 2.08446 0.00001 -0.00159 -0.00040 -0.00208 2.08238 A49 2.06532 0.00007 0.00004 -0.00008 -0.00004 2.06528 A50 1.95531 -0.00020 0.00008 0.00014 0.00023 1.95553 A51 1.81514 -0.00003 0.00035 -0.00014 0.00021 1.81535 A52 1.84490 0.00019 0.00016 -0.00018 -0.00003 1.84487 A53 2.21700 0.00023 -0.00084 -0.00113 -0.00202 2.21498 A54 2.21329 -0.00042 -0.00076 0.00114 0.00034 2.21363 A55 1.88995 -0.00007 -0.00061 -0.00004 -0.00065 1.88931 A56 1.84644 0.00023 0.00432 0.00024 0.00456 1.85100 A57 1.96998 -0.00018 -0.00044 -0.00154 -0.00198 1.96800 A58 1.89635 0.00056 0.00410 -0.00022 0.00388 1.90023 A59 1.89788 0.00068 0.01336 0.00060 0.01396 1.91184 A60 1.92580 -0.00008 0.00000 -0.00016 -0.00065 1.92515 A61 2.12381 -0.00139 -0.00452 -0.00518 -0.00970 2.11411 A62 1.97711 0.00001 0.00612 0.00251 0.00863 1.98574 A63 1.80678 -0.00038 -0.00096 0.00108 0.00011 1.80689 A64 2.01462 0.00010 -0.00085 -0.00107 -0.00190 2.01272 A65 1.82034 0.00021 -0.00405 0.00112 -0.00294 1.81740 A66 2.08340 0.00004 0.00170 -0.00180 -0.00012 2.08328 A67 1.80155 0.00029 -0.00110 -0.00037 -0.00148 1.80007 A68 1.90887 -0.00021 0.00434 0.00143 0.00576 1.91464 A69 2.06801 -0.00042 -0.00857 0.00055 -0.00804 2.05998 A70 1.80477 0.00032 0.00919 0.00572 0.01495 1.81972 A71 1.81206 0.00022 0.00429 -0.00397 0.00040 1.81246 A72 2.04757 0.00018 0.00175 0.00015 0.00194 2.04951 A73 1.90206 0.00027 0.00505 0.00021 0.00527 1.90733 A74 1.79762 -0.00061 -0.01243 -0.00383 -0.01625 1.78137 D1 -0.00491 0.00003 -0.00010 0.00056 0.00046 -0.00445 D2 3.13996 0.00002 0.00029 0.00005 0.00035 3.14031 D3 0.00190 -0.00004 -0.00115 -0.00067 -0.00181 0.00009 D4 3.14021 -0.00003 -0.00154 -0.00016 -0.00169 3.13852 D5 0.01151 -0.00007 0.00148 0.00127 0.00276 0.01427 D6 3.13224 -0.00009 -0.00570 0.00039 -0.00530 3.12694 D7 -0.01405 0.00005 -0.00014 -0.00232 -0.00246 -0.01652 D8 -3.02662 0.00008 0.01157 -0.00112 0.01047 -3.01615 D9 -3.13593 0.00007 0.00664 -0.00148 0.00515 -3.13078 D10 0.13469 0.00010 0.01835 -0.00028 0.01809 0.15277 D11 -3.08770 -0.00070 -0.06001 -0.03046 -0.09053 3.10495 D12 1.11653 -0.00067 -0.05810 -0.02974 -0.08778 1.02875 D13 -0.93095 -0.00036 -0.05702 -0.02981 -0.08685 -1.01780 D14 -1.06556 -0.00027 -0.06081 -0.03301 -0.09387 -1.15944 D15 3.13866 -0.00025 -0.05891 -0.03229 -0.09112 3.04754 D16 1.09118 0.00007 -0.05782 -0.03236 -0.09019 1.00099 D17 1.07330 -0.00012 -0.06094 -0.03380 -0.09479 0.97850 D18 -1.00566 -0.00009 -0.05904 -0.03308 -0.09204 -1.09770 D19 -3.05314 0.00022 -0.05795 -0.03314 -0.09111 3.13893 D20 -1.83742 0.00045 0.10729 0.02382 0.13114 -1.70628 D21 2.37076 0.00008 0.10599 0.02560 0.13161 2.50237 D22 0.30673 -0.00014 0.11209 0.02812 0.14016 0.44689 D23 3.12417 -0.00008 -0.00314 -0.00152 -0.00466 3.11951 D24 0.00069 -0.00006 -0.00162 -0.00151 -0.00313 -0.00243 D25 -0.03171 -0.00002 -0.00307 0.00023 -0.00284 -0.03454 D26 3.12800 -0.00000 -0.00155 0.00025 -0.00131 3.12670 D27 -0.00394 0.00005 0.00031 0.00147 0.00178 -0.00216 D28 3.12672 0.00001 0.00232 -0.00026 0.00206 3.12878 D29 -3.13423 0.00000 0.00025 0.00009 0.00034 -3.13390 D30 -0.00357 -0.00003 0.00226 -0.00165 0.00062 -0.00296 D31 -3.13248 0.00001 -0.00237 -0.00142 -0.00379 -3.13627 D32 -0.00464 0.00006 -0.00231 0.00027 -0.00204 -0.00668 D33 2.98873 0.00004 -0.00762 -0.00044 -0.00805 2.98068 D34 0.18240 -0.00001 0.00947 0.00255 0.01201 0.19441 D35 -0.17092 0.00002 -0.00913 -0.00045 -0.00957 -0.18049 D36 -2.97724 -0.00003 0.00796 0.00253 0.01048 -2.96676 D37 0.00322 0.00002 0.00155 0.00062 0.00216 0.00538 D38 -3.12087 0.00004 0.00301 0.00063 0.00364 -3.11723 D39 0.00272 -0.00000 0.00099 -0.00042 0.00056 0.00328 D40 -3.12531 0.00004 -0.00151 0.00173 0.00022 -3.12509 D41 0.00989 -0.00001 -0.00126 0.00226 0.00100 0.01089 D42 3.02281 0.00003 -0.01300 0.00084 -0.01215 3.01066 D43 3.14009 -0.00004 0.00084 0.00045 0.00129 3.14138 D44 -0.13017 -0.00001 -0.01090 -0.00097 -0.01186 -0.14203 D45 -1.60149 0.00055 -0.00508 -0.01213 -0.01722 -1.61871 D46 2.67925 0.00041 -0.00488 -0.01273 -0.01760 2.66166 D47 0.47944 0.00044 -0.00467 -0.01196 -0.01664 0.46280 D48 0.51883 -0.00018 -0.00851 -0.01468 -0.02320 0.49563 D49 -1.48361 -0.00032 -0.00831 -0.01529 -0.02358 -1.50719 D50 2.59975 -0.00028 -0.00810 -0.01451 -0.02262 2.57714 D51 2.54554 0.00007 -0.00807 -0.01262 -0.02072 2.52482 D52 0.54310 -0.00007 -0.00787 -0.01322 -0.02110 0.52200 D53 -1.65672 -0.00004 -0.00766 -0.01244 -0.02014 -1.67686 D54 2.00967 0.00009 0.01704 0.02051 0.03754 2.04721 D55 -0.15100 0.00012 0.01887 0.02346 0.04232 -0.10868 D56 -2.21498 -0.00008 0.01719 0.02096 0.03816 -2.17682 D57 -0.65498 0.00013 -0.00419 0.00134 -0.00279 -0.65777 D58 -2.81439 0.00003 -0.00812 0.00173 -0.00637 -2.82076 D59 1.30105 -0.00004 -0.00897 0.00031 -0.00866 1.29239 D60 1.38976 0.00010 -0.00389 0.00227 -0.00160 1.38816 D61 -0.76965 -0.00000 -0.00783 0.00266 -0.00517 -0.77483 D62 -2.93740 -0.00008 -0.00867 0.00124 -0.00746 -2.94486 D63 -2.75247 0.00016 -0.00506 0.00207 -0.00294 -2.75541 D64 1.37130 0.00006 -0.00900 0.00246 -0.00652 1.36478 D65 -0.79644 -0.00001 -0.00984 0.00104 -0.00881 -0.80525 D66 -1.29249 -0.00003 0.00533 0.00694 0.01220 -1.28029 D67 3.05810 0.00025 0.00485 0.00544 0.01037 3.06846 D68 0.91875 0.00008 0.00575 0.00555 0.01130 0.93005 D69 2.66592 -0.00007 0.01193 0.01097 0.02286 2.68878 D70 0.59403 0.00012 0.01462 0.01217 0.02674 0.62077 D71 -1.48109 -0.00002 0.01615 0.01253 0.02869 -1.45240 D72 -1.49849 0.00013 0.01112 0.00869 0.01979 -1.47870 D73 2.71281 0.00032 0.01382 0.00989 0.02367 2.73648 D74 0.63768 0.00017 0.01534 0.01025 0.02562 0.66331 D75 0.70515 -0.00007 0.01376 0.00983 0.02358 0.72873 D76 -1.36674 0.00012 0.01645 0.01103 0.02746 -1.33928 D77 2.84132 -0.00002 0.01798 0.01139 0.02941 2.87073 D78 3.10457 0.00007 -0.01021 -0.00668 -0.01695 3.08762 D79 1.10037 -0.00009 -0.01022 -0.00491 -0.01505 1.08532 D80 -1.05744 0.00020 -0.01034 -0.00496 -0.01531 -1.07275 D81 -2.46953 0.00009 -0.00413 -0.00983 -0.01387 -2.48340 D82 0.82741 0.00007 0.00995 -0.00823 0.00179 0.82920 D83 -0.41517 -0.00003 -0.00800 -0.01167 -0.01975 -0.43492 D84 2.88177 -0.00006 0.00607 -0.01007 -0.00409 2.87768 D85 1.67238 0.00006 -0.00984 -0.01092 -0.02075 1.65163 D86 -1.31387 0.00003 0.00423 -0.00932 -0.00509 -1.31896 D87 -0.28289 -0.00021 -0.02120 -0.02272 -0.04386 -0.32676 D88 -2.42396 0.00012 -0.02218 -0.02501 -0.04719 -2.47114 D89 1.78478 -0.00003 -0.02061 -0.02471 -0.04534 1.73944 D90 -0.47201 -0.00034 -0.02807 -0.00450 -0.03257 -0.50458 D91 -2.78088 -0.00014 -0.02888 -0.00221 -0.03108 -2.81196 D92 1.40771 -0.00008 -0.03095 -0.00416 -0.03512 1.37259 D93 2.74854 -0.00009 0.00002 -0.00735 -0.00732 2.74122 D94 -1.26662 -0.00028 -0.00072 -0.00923 -0.00995 -1.27656 D95 0.85475 -0.00029 0.00510 -0.00878 -0.00369 0.85105 D96 -1.31187 -0.00001 0.02320 -0.00530 0.01787 -1.29400 D97 2.67154 -0.00023 0.01884 -0.01132 0.00758 2.67912 D98 0.79949 0.00026 0.02787 -0.00779 0.02006 0.81955 D99 2.23212 -0.00031 -0.11152 -0.03748 -0.14890 2.08322 D100 -0.07963 -0.00017 -0.10959 -0.04360 -0.15321 -0.23284 D101 -2.16814 -0.00018 -0.10791 -0.04117 -0.14916 -2.31730 D102 3.13371 0.00007 0.00244 0.00230 0.00472 3.13844 D103 -1.26588 -0.00017 -0.00033 0.00371 0.00337 -1.26251 D104 0.96936 -0.00006 0.00346 0.00213 0.00561 0.97498 D105 -1.26296 0.00018 0.00145 0.00823 0.00966 -1.25330 D106 0.95644 -0.00003 -0.00332 0.00656 0.00325 0.95969 D107 -3.14036 -0.00003 -0.00580 0.00460 -0.00119 -3.14155 Item Value Threshold Converged? Maximum Force 0.003728 0.002500 NO RMS Force 0.000394 0.001667 YES Maximum Displacement 0.614461 0.010000 NO RMS Displacement 0.135047 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364990 0.000000 3 C 7.074985 4.575689 0.000000 4 C 2.669398 2.122163 6.087635 0.000000 5 C 2.305834 3.517528 7.342407 1.409996 0.000000 6 C 2.226424 2.206558 5.289923 1.397502 2.383166 7 C 6.506923 4.134818 1.524533 5.658987 6.952677 8 C 5.947334 4.726460 2.569946 5.767116 6.898840 9 C 4.415780 3.786208 3.242932 4.408639 5.442230 10 C 4.417192 2.552457 3.405380 3.635085 4.880488 11 N 3.539143 4.282567 8.344329 2.418896 1.353835 12 N 1.337282 4.438461 7.760435 2.378087 1.348111 13 N 1.339128 3.528108 5.862248 2.442930 2.813420 14 N 4.029991 1.310924 5.721888 1.381363 2.555240 15 N 3.567946 1.388482 4.181479 2.206407 3.523409 16 O 6.436265 5.425111 3.754642 6.433461 7.536614 17 O 3.981821 4.645548 4.565068 4.753981 5.529120 18 O 10.971150 7.437456 6.253047 8.919825 9.947037 19 O 8.801930 5.787969 5.355376 6.888371 7.772118 20 O 7.834694 3.675433 3.638015 5.694407 7.025598 21 O 9.398983 5.466244 5.767943 7.037063 8.105451 22 O 6.537204 3.422772 3.037056 4.780004 5.916905 23 O 5.694513 2.792516 2.428903 4.473385 5.831505 24 O 7.855760 4.611990 1.449709 6.403628 7.720504 25 O 9.045128 5.475334 3.744409 7.162701 8.355906 26 P 9.454575 5.856105 5.206885 7.345792 8.400933 27 P 7.563853 3.953048 2.643803 5.725062 6.994799 28 H 1.087755 5.399321 7.728069 3.756914 3.270027 29 H 5.424589 1.079523 4.229321 3.176349 4.549373 30 H 7.902346 5.660258 1.093318 7.112052 8.331147 31 H 6.439114 4.312900 1.092866 5.551999 6.708982 32 H 7.425100 4.826536 2.142618 6.502309 7.833127 33 H 6.449751 5.560085 2.665625 6.480125 7.533513 34 H 4.311249 3.742051 3.012087 4.233094 5.206311 35 H 4.632594 3.088895 4.242415 4.038045 5.208374 36 H 3.833678 5.260177 9.184341 3.313218 2.036320 37 H 4.344558 4.087901 8.254486 2.622361 2.045630 38 H 7.394482 6.180275 3.887624 7.327132 8.464999 39 H 3.004299 4.352397 5.111962 4.058696 4.678250 40 H 11.123696 7.858237 6.357013 9.226381 10.203480 41 H 7.825792 4.944699 4.713667 5.980174 6.878378 42 H 8.288059 4.061593 4.522667 5.969582 7.225267 6 7 8 9 10 6 C 0.000000 7 C 4.690820 0.000000 8 C 4.546485 1.543706 0.000000 9 C 3.115421 2.389545 1.537003 0.000000 10 C 2.543921 2.346470 2.371466 1.548176 0.000000 11 N 3.647649 8.049061 8.134095 6.716122 6.048072 12 N 2.683494 7.301035 6.957930 5.430043 5.183481 13 N 1.345728 5.198336 4.641865 3.116475 3.109801 14 N 2.294224 5.390081 5.864414 4.740729 3.663152 15 N 1.379835 3.509430 3.689083 2.533839 1.464514 16 O 5.161580 2.444948 1.416113 2.389283 2.910412 17 O 3.358755 3.642594 2.429781 1.388527 2.492868 18 O 9.121189 7.420101 8.738151 8.896272 8.425406 19 O 7.166891 6.484761 7.571368 7.359692 6.983485 20 O 5.653132 3.931040 5.378858 5.452036 4.474954 21 O 7.425643 6.506489 7.881782 7.790990 6.942946 22 O 4.691366 3.872468 4.882598 4.580313 4.171137 23 O 3.654357 1.439568 2.385819 2.368196 1.419631 24 O 5.869696 2.432986 3.829108 4.394565 4.111766 25 O 7.082638 4.859180 6.204533 6.454170 6.011971 26 P 7.570715 6.242048 7.549548 7.554435 6.983123 27 P 5.531292 3.489635 4.831463 4.938365 4.381376 28 H 3.213965 7.136125 6.373193 4.881802 5.134154 29 H 3.231039 3.862513 4.777218 4.158291 2.832606 30 H 6.245004 2.163953 2.877554 3.866736 4.289790 31 H 4.797453 2.183944 2.821872 3.035693 3.382220 32 H 5.567508 1.096560 2.187309 3.297231 3.092306 33 H 5.256502 2.213156 1.099537 2.190932 3.343000 34 H 3.077223 2.701883 2.148623 1.105226 2.148644 35 H 2.955658 2.937594 2.793338 2.176986 1.096957 36 H 4.417566 8.915770 8.907301 7.445507 6.899909 37 H 3.994888 8.045849 8.319800 6.989862 6.182906 38 H 6.083705 2.712851 1.950625 3.237436 3.739643 39 H 2.686903 4.275667 3.263801 1.913626 2.662370 40 H 9.377825 7.646566 8.871362 9.036501 8.722718 41 H 6.208939 5.770412 6.771170 6.453728 6.105133 42 H 6.143835 4.901071 6.324634 6.297623 5.278135 11 12 13 14 15 11 N 0.000000 12 N 2.325096 0.000000 13 N 4.166285 2.410267 0.000000 14 N 3.066503 3.717407 3.588390 0.000000 15 N 4.624860 4.041228 2.459334 2.261471 0.000000 16 O 8.797852 7.519461 5.137604 6.573277 4.352029 17 O 6.873120 5.197439 2.806084 5.402800 3.266897 18 O 10.171949 10.926553 10.189028 7.892126 8.202424 19 O 7.996665 8.688612 8.167873 6.040171 6.492881 20 O 7.560341 7.989568 6.823713 4.589966 4.428505 21 O 8.242221 9.231429 8.652926 5.826280 6.500491 22 O 6.535234 6.704216 5.670867 4.074159 3.834065 23 O 6.861927 6.332647 4.422451 4.085115 2.329886 24 O 8.556383 8.355811 6.688321 5.732485 4.646178 25 O 8.862107 9.221565 8.093750 6.230337 6.017188 26 P 8.659776 9.399225 8.676657 6.304674 6.663694 27 P 7.633694 7.816687 6.550536 4.854820 4.402793 28 H 4.381769 2.057843 2.060227 5.116756 4.487520 29 H 5.194491 5.514310 4.512643 2.128589 2.149407 30 H 9.362712 8.665771 6.686774 6.802444 5.189411 31 H 7.700731 7.083479 5.320158 5.307973 3.877902 32 H 8.901747 8.219467 6.098986 6.126724 4.322520 33 H 8.776976 7.501851 5.215378 6.641147 4.523344 34 H 6.431450 5.224783 3.136319 4.572220 2.632293 35 H 6.372922 5.440088 3.366315 4.121819 2.095506 36 H 1.009383 2.504582 4.708598 4.062947 5.506957 37 H 1.009226 3.232193 4.764263 2.784838 4.722486 38 H 9.711307 8.475099 6.094463 7.380077 5.197868 39 H 6.031405 4.245984 1.888175 4.898001 2.978775 40 H 10.458574 11.110361 10.366025 8.300005 8.519626 41 H 7.190312 7.753176 7.184625 5.210940 5.574683 42 H 7.590465 8.293413 7.381279 4.748699 5.023725 16 17 18 19 20 16 O 0.000000 17 O 2.689426 0.000000 18 O 9.862536 10.249719 0.000000 19 O 8.831021 8.612296 2.505278 0.000000 20 O 6.186373 6.774137 4.573708 4.116340 0.000000 21 O 8.871747 9.103326 2.596352 2.658442 2.849234 22 O 6.113530 5.861965 4.547950 2.825426 2.643964 23 O 3.076917 3.609594 7.338808 6.213167 3.307851 24 O 4.844219 5.769503 5.060120 4.544623 2.508315 25 O 7.301875 7.831253 2.562667 2.550432 2.549766 26 P 8.674171 8.892583 1.591439 1.598104 3.239335 27 P 5.913020 6.312806 4.079722 3.236439 1.592420 28 H 6.772506 4.172178 11.884621 9.689337 8.801289 29 H 5.464098 5.200179 6.724266 5.365186 2.684010 30 H 3.950294 5.058801 6.578801 5.917349 4.486376 31 H 4.186793 4.325809 6.201475 4.909766 3.934670 32 H 2.536420 4.405090 7.654317 7.052450 4.082265 33 H 2.086199 2.867503 8.862200 7.707321 5.987432 34 H 3.322405 2.079358 8.307977 6.606645 5.319103 35 H 2.774163 2.640938 9.296434 7.962344 5.096610 36 H 9.570936 7.485787 10.945925 8.700963 8.525158 37 H 9.035528 7.326707 9.517781 7.420436 7.065890 38 H 0.969417 3.590058 9.978856 9.156332 6.459257 39 H 3.597711 0.987650 10.410792 8.606606 6.956723 40 H 10.063552 10.366794 0.972435 2.502250 5.196312 41 H 8.047348 7.676658 3.347195 0.992598 3.757313 42 H 7.151329 7.600429 4.096430 3.775320 0.988178 21 22 23 24 25 21 O 0.000000 22 O 3.573364 0.000000 23 O 5.956719 3.478237 0.000000 24 O 4.539852 2.629217 2.841407 0.000000 25 O 2.567909 2.560306 4.857039 2.512722 0.000000 26 P 1.480765 3.116154 5.972394 4.050338 1.657368 27 P 3.132087 1.491064 3.266443 1.585004 1.646398 28 H 10.409580 7.420438 6.465729 8.632191 9.927026 29 H 4.675602 3.089568 2.523007 3.972562 4.740472 30 H 6.464450 3.915641 3.375433 2.033326 4.185858 31 H 5.744713 2.530539 2.738800 2.086175 3.822097 32 H 6.768455 4.607889 2.053935 2.652918 5.115927 33 H 8.310636 5.184062 3.304141 4.076176 6.390756 34 H 7.363872 3.934888 2.722968 4.171850 5.973501 35 H 7.684527 5.175821 2.072183 4.898821 6.874455 36 H 9.094449 7.363938 7.775902 9.451082 9.719209 37 H 7.510680 6.185158 6.810047 8.296255 8.367334 38 H 9.151528 6.546961 3.620585 4.919529 7.429264 39 H 9.137498 5.907505 3.961956 6.222224 8.083894 40 H 3.410537 4.732350 7.683845 5.301520 2.906374 41 H 2.973581 1.976042 5.440740 4.079104 2.599933 42 H 2.006907 2.968659 4.211349 3.337586 2.599754 26 27 28 29 30 26 P 0.000000 27 P 2.767229 0.000000 28 H 10.394783 8.453154 0.000000 29 H 5.167494 3.252144 6.442694 0.000000 30 H 5.748986 3.433975 8.467770 5.312591 0.000000 31 H 5.086369 2.704758 7.079697 4.162484 1.786551 32 H 6.580367 3.900462 8.049677 4.388242 2.463005 33 H 7.790135 5.190097 6.771088 5.626837 2.609413 34 H 6.989005 4.545325 4.810132 4.157553 3.660652 35 H 7.853321 5.246952 5.278091 3.349718 5.042103 36 H 9.467243 8.529929 4.485798 6.188518 10.176157 37 H 8.025582 7.234686 5.264582 4.858415 9.300750 38 H 8.899134 6.171529 7.717491 6.095747 3.848315 39 H 8.991789 6.537854 3.199970 5.080724 5.723156 40 H 2.162320 4.433506 11.988456 7.229031 6.584006 41 H 2.136709 2.753818 8.706236 4.623704 5.373487 42 H 2.760858 2.136574 9.295670 3.086414 5.348952 31 32 33 34 35 31 H 0.000000 32 H 3.070595 0.000000 33 H 2.798490 2.801471 0.000000 34 H 2.447949 3.760948 2.414186 0.000000 35 H 4.377517 3.388877 3.851290 3.049858 0.000000 36 H 8.484533 9.799879 9.496599 7.123422 7.215645 37 H 7.646109 8.857496 8.988511 6.674951 6.559251 38 H 4.490388 2.476859 2.295456 4.055254 3.622201 39 H 4.729652 5.109985 3.728541 2.315742 2.827673 40 H 6.210949 7.944980 8.880970 8.364359 9.652193 41 H 4.160452 6.436798 6.935048 5.678906 7.106961 42 H 4.710871 5.069074 6.919117 6.094956 5.895116 36 37 38 39 40 36 H 0.000000 37 H 1.742072 0.000000 38 H 10.499982 9.911055 0.000000 39 H 6.590812 6.560282 4.528917 0.000000 40 H 11.186975 9.852001 10.167860 10.536521 0.000000 41 H 7.907575 6.682812 8.436939 7.638778 3.374587 42 H 8.540536 6.982475 7.443845 7.703572 4.825764 41 42 41 H 0.000000 42 H 3.578943 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.917979 -1.365722 -0.958730 2 6 0 1.160082 -0.988692 1.229695 3 6 0 -0.957303 2.568640 -0.719406 4 6 0 2.753638 -2.123709 0.407568 5 6 0 3.679797 -3.084427 -0.047780 6 6 0 3.044974 -0.792092 0.099460 7 6 0 0.162075 2.904810 0.259463 8 6 0 1.444666 3.431736 -0.419019 9 6 0 2.254859 2.138567 -0.602541 10 6 0 1.902885 1.397425 0.710346 11 7 0 3.529231 -4.405914 0.204945 12 7 0 4.763020 -2.675584 -0.738344 13 7 0 4.120448 -0.357753 -0.582954 14 7 0 1.568766 -2.228510 1.109892 15 7 0 2.000778 -0.061518 0.628478 16 8 0 2.172598 4.283337 0.447160 17 8 0 3.603194 2.390156 -0.818648 18 8 0 -6.043806 -1.066987 -0.617902 19 8 0 -3.851187 -1.863815 -1.531088 20 8 0 -2.293603 0.184553 1.681757 21 8 0 -4.242467 -1.810220 1.097856 22 8 0 -1.546619 -0.409995 -0.783821 23 8 0 0.550024 1.725677 0.988501 24 8 0 -2.096633 2.037728 0.002893 25 8 0 -3.936190 0.346633 -0.261679 26 15 0 -4.507106 -1.208960 -0.229215 27 15 0 -2.339080 0.475525 0.116808 28 1 0 5.806620 -1.082878 -1.518666 29 1 0 0.250012 -0.671463 1.716015 30 1 0 -1.322314 3.476157 -1.207795 31 1 0 -0.637812 1.847926 -1.476276 32 1 0 -0.217922 3.630646 0.988303 33 1 0 1.243378 3.917770 -1.384543 34 1 0 1.793561 1.567527 -1.428762 35 1 0 2.552905 1.753112 1.519219 36 1 0 4.143437 -5.055463 -0.263765 37 1 0 2.654809 -4.738281 0.583699 38 1 0 1.698394 5.126267 0.513248 39 1 0 4.040717 1.506354 -0.872697 40 1 0 -6.180996 -0.951986 -1.573717 41 1 0 -2.880731 -1.655570 -1.541072 42 1 0 -2.831374 -0.619377 1.884231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2370533 0.1080331 0.0804336 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3176.0116684675 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96056397 A.U. after 12 cycles Convg = 0.8194D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003437218 RMS 0.000475795 Step number 51 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.75D-01 RLast= 4.76D-01 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00199 0.00234 0.00359 0.00486 0.00544 Eigenvalues --- 0.00776 0.00848 0.01404 0.01586 0.01917 Eigenvalues --- 0.02106 0.02188 0.02233 0.02377 0.02395 Eigenvalues --- 0.02729 0.02805 0.02893 0.02964 0.03205 Eigenvalues --- 0.03396 0.03671 0.04291 0.04465 0.05141 Eigenvalues --- 0.05201 0.05371 0.05459 0.05571 0.05580 Eigenvalues --- 0.05905 0.06100 0.06433 0.06567 0.07286 Eigenvalues --- 0.07430 0.07790 0.08576 0.09754 0.10653 Eigenvalues --- 0.11961 0.13280 0.13734 0.13949 0.14471 Eigenvalues --- 0.14987 0.15420 0.15967 0.15998 0.15999 Eigenvalues --- 0.16008 0.16074 0.16205 0.16268 0.16399 Eigenvalues --- 0.16861 0.17388 0.17846 0.18638 0.19140 Eigenvalues --- 0.19848 0.20636 0.22302 0.22781 0.23631 Eigenvalues --- 0.23705 0.23989 0.24619 0.25005 0.25028 Eigenvalues --- 0.25491 0.25857 0.26180 0.26555 0.26882 Eigenvalues --- 0.28432 0.29397 0.30834 0.33987 0.34056 Eigenvalues --- 0.34178 0.34242 0.34304 0.34339 0.36866 Eigenvalues --- 0.39112 0.39346 0.40058 0.41314 0.43076 Eigenvalues --- 0.43501 0.44159 0.44613 0.45796 0.48217 Eigenvalues --- 0.50345 0.51040 0.51154 0.51568 0.52556 Eigenvalues --- 0.53099 0.53317 0.54630 0.55571 0.56171 Eigenvalues --- 0.60667 0.61139 0.62296 0.65187 0.66421 Eigenvalues --- 0.75366 0.76591 0.80452 0.83502 0.92742 Eigenvalues --- 0.98717 0.99310 0.99893 1.01449 1.09566 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.906 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.08271953 RMS(Int)= 0.00112773 Iteration 2 RMS(Cart)= 0.00472955 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52710 0.00019 0.00000 0.00013 0.00013 2.52723 R2 2.53059 -0.00004 0.00000 0.00002 0.00002 2.53060 R3 2.05556 -0.00012 0.00000 -0.00023 -0.00023 2.05532 R4 2.47729 0.00010 0.00000 0.00027 0.00027 2.47756 R5 2.62385 -0.00024 0.00000 -0.00052 -0.00052 2.62333 R6 2.04000 0.00003 0.00000 0.00018 0.00018 2.04018 R7 2.88095 0.00003 0.00000 -0.00147 -0.00147 2.87948 R8 2.73955 0.00011 0.00000 0.00014 0.00014 2.73969 R9 2.06607 0.00011 0.00000 0.00083 0.00083 2.06690 R10 2.06522 0.00010 0.00000 0.00014 0.00014 2.06536 R11 2.66451 -0.00004 0.00000 0.00031 0.00031 2.66482 R12 2.64090 -0.00011 0.00000 0.00000 0.00000 2.64090 R13 2.61040 0.00016 0.00000 0.00003 0.00003 2.61042 R14 2.55838 -0.00012 0.00000 -0.00056 -0.00056 2.55782 R15 2.54756 -0.00001 0.00000 -0.00000 -0.00000 2.54756 R16 2.54306 0.00004 0.00000 -0.00011 -0.00011 2.54294 R17 2.60751 -0.00020 0.00000 -0.00023 -0.00023 2.60728 R18 2.91718 0.00004 0.00000 -0.00007 -0.00007 2.91711 R19 2.72039 -0.00021 0.00000 -0.00052 -0.00053 2.71986 R20 2.07220 -0.00001 0.00000 -0.00001 -0.00001 2.07219 R21 2.90451 0.00012 0.00000 -0.00047 -0.00047 2.90404 R22 2.67607 -0.00017 0.00000 -0.00011 -0.00011 2.67596 R23 2.07782 0.00008 0.00000 0.00006 0.00006 2.07788 R24 2.92563 -0.00061 0.00000 -0.00059 -0.00059 2.92504 R25 2.62394 0.00053 0.00000 0.00072 0.00072 2.62465 R26 2.08857 -0.00030 0.00000 -0.00020 -0.00020 2.08837 R27 2.76753 -0.00073 0.00000 -0.00017 -0.00017 2.76736 R28 2.68271 0.00055 0.00000 -0.00002 -0.00002 2.68270 R29 2.07295 0.00010 0.00000 -0.00012 -0.00012 2.07283 R30 1.90746 -0.00020 0.00000 -0.00026 -0.00026 1.90719 R31 1.90716 -0.00016 0.00000 -0.00025 -0.00025 1.90691 R32 1.83193 0.00004 0.00000 0.00014 0.00014 1.83207 R33 1.86639 -0.00023 0.00000 -0.00011 -0.00011 1.86628 R34 3.00738 -0.00021 0.00000 -0.00021 -0.00021 3.00717 R35 1.83764 0.00002 0.00000 -0.00015 -0.00015 1.83749 R36 3.01998 0.00056 0.00000 0.00070 0.00070 3.02067 R37 1.87574 -0.00202 0.00000 -0.00149 -0.00149 1.87425 R38 3.00924 0.00116 0.00000 -0.00214 -0.00214 3.00709 R39 1.86739 0.00039 0.00000 0.00033 0.00033 1.86772 R40 2.79824 0.00014 0.00000 0.00034 0.00034 2.79858 R41 2.81770 -0.00084 0.00000 -0.00089 -0.00089 2.81681 R42 2.99522 0.00094 0.00000 -0.00052 -0.00052 2.99471 R43 3.13197 -0.00344 0.00000 -0.00565 -0.00565 3.12632 R44 3.11124 -0.00055 0.00000 0.00373 0.00373 3.11497 A1 2.24211 -0.00001 0.00000 0.00004 0.00004 2.24215 A2 2.01994 -0.00001 0.00000 -0.00008 -0.00008 2.01985 A3 2.02113 0.00002 0.00000 0.00005 0.00005 2.02118 A4 1.98582 -0.00009 0.00000 0.00008 0.00008 1.98590 A5 2.19187 0.00018 0.00000 0.00059 0.00059 2.19245 A6 2.10514 -0.00008 0.00000 -0.00058 -0.00058 2.10455 A7 1.91547 0.00171 0.00000 -0.00390 -0.00390 1.91157 A8 1.92721 -0.00070 0.00000 0.00052 0.00053 1.92774 A9 1.95567 -0.00032 0.00000 -0.00270 -0.00270 1.95297 A10 1.83814 -0.00055 0.00000 0.00733 0.00733 1.84547 A11 1.91060 -0.00040 0.00000 -0.00047 -0.00049 1.91011 A12 1.91307 0.00025 0.00000 -0.00020 -0.00020 1.91287 A13 2.02763 -0.00001 0.00000 0.00003 0.00003 2.02766 A14 2.31301 0.00011 0.00000 0.00019 0.00019 2.31320 A15 1.94250 -0.00010 0.00000 -0.00021 -0.00021 1.94228 A16 2.13146 0.00000 0.00000 0.00016 0.00016 2.13162 A17 2.07896 -0.00009 0.00000 -0.00034 -0.00034 2.07862 A18 2.07260 0.00008 0.00000 0.00019 0.00019 2.07279 A19 2.19684 0.00019 0.00000 0.00027 0.00027 2.19711 A20 1.83611 0.00004 0.00000 0.00019 0.00019 1.83630 A21 2.25018 -0.00024 0.00000 -0.00047 -0.00047 2.24970 A22 1.98571 -0.00054 0.00000 -0.00101 -0.00101 1.98470 A23 1.92029 0.00019 0.00000 -0.00280 -0.00280 1.91749 A24 1.89471 0.00025 0.00000 0.00180 0.00180 1.89651 A25 1.85278 0.00010 0.00000 -0.00053 -0.00054 1.85224 A26 1.93276 -0.00002 0.00000 0.00136 0.00136 1.93412 A27 1.87440 0.00006 0.00000 0.00120 0.00120 1.87559 A28 1.77548 -0.00001 0.00000 -0.00116 -0.00117 1.77431 A29 1.94284 0.00004 0.00000 0.00015 0.00016 1.94300 A30 1.96571 -0.00000 0.00000 0.00022 0.00023 1.96594 A31 1.88392 -0.00001 0.00000 0.00016 0.00017 1.88409 A32 1.94288 0.00002 0.00000 0.00062 0.00062 1.94350 A33 1.94485 -0.00004 0.00000 -0.00007 -0.00007 1.94478 A34 1.75349 -0.00010 0.00000 -0.00048 -0.00048 1.75300 A35 1.95844 0.00019 0.00000 0.00110 0.00110 1.95953 A36 1.87964 0.00020 0.00000 0.00003 0.00003 1.87967 A37 2.02583 -0.00027 0.00000 0.00002 0.00002 2.02585 A38 1.86682 0.00009 0.00000 -0.00052 -0.00052 1.86630 A39 1.96337 -0.00008 0.00000 -0.00022 -0.00022 1.96315 A40 1.99797 -0.00080 0.00000 -0.00240 -0.00240 1.99556 A41 1.84639 0.00014 0.00000 0.00066 0.00065 1.84705 A42 1.91279 0.00002 0.00000 0.00012 0.00012 1.91292 A43 1.88073 0.00042 0.00000 -0.00072 -0.00072 1.88001 A44 1.90141 0.00016 0.00000 0.00147 0.00147 1.90288 A45 1.92329 0.00008 0.00000 0.00092 0.00092 1.92421 A46 2.06437 0.00002 0.00000 0.00089 0.00087 2.06525 A47 2.08045 0.00001 0.00000 0.00107 0.00106 2.08151 A48 2.08238 -0.00001 0.00000 0.00090 0.00088 2.08326 A49 2.06528 0.00007 0.00000 0.00024 0.00024 2.06552 A50 1.95553 -0.00016 0.00000 -0.00023 -0.00023 1.95531 A51 1.81535 -0.00000 0.00000 -0.00006 -0.00006 1.81529 A52 1.84487 0.00015 0.00000 0.00000 0.00000 1.84487 A53 2.21498 0.00031 0.00000 -0.00047 -0.00047 2.21451 A54 2.21363 -0.00046 0.00000 0.00070 0.00070 2.21433 A55 1.88931 -0.00004 0.00000 -0.00002 -0.00002 1.88928 A56 1.85100 -0.00043 0.00000 0.00031 0.00031 1.85131 A57 1.96800 0.00004 0.00000 0.00041 0.00041 1.96840 A58 1.90023 0.00006 0.00000 0.00018 0.00018 1.90041 A59 1.91184 -0.00111 0.00000 -0.00002 -0.00002 1.91182 A60 1.92515 -0.00029 0.00000 -0.00042 -0.00043 1.92472 A61 2.11411 0.00134 0.00000 0.00181 0.00181 2.11592 A62 1.98574 -0.00253 0.00000 0.00019 0.00019 1.98593 A63 1.80689 -0.00035 0.00000 -0.00084 -0.00084 1.80606 A64 2.01272 0.00034 0.00000 -0.00110 -0.00110 2.01162 A65 1.81740 0.00077 0.00000 0.00233 0.00233 1.81972 A66 2.08328 -0.00002 0.00000 -0.00030 -0.00030 2.08298 A67 1.80007 -0.00028 0.00000 0.00018 0.00018 1.80025 A68 1.91464 -0.00039 0.00000 0.00022 0.00022 1.91485 A69 2.05998 0.00056 0.00000 0.00417 0.00417 2.06414 A70 1.81972 0.00076 0.00000 -0.00506 -0.00506 1.81466 A71 1.81246 -0.00130 0.00000 0.00139 0.00139 1.81385 A72 2.04951 0.00008 0.00000 0.00005 0.00005 2.04956 A73 1.90733 -0.00010 0.00000 -0.00279 -0.00280 1.90453 A74 1.78137 -0.00029 0.00000 0.00230 0.00230 1.78367 D1 -0.00445 -0.00001 0.00000 0.00046 0.00046 -0.00399 D2 3.14031 0.00001 0.00000 0.00043 0.00043 3.14074 D3 0.00009 0.00001 0.00000 -0.00008 -0.00008 0.00001 D4 3.13852 -0.00001 0.00000 -0.00004 -0.00004 3.13847 D5 0.01427 -0.00014 0.00000 -0.00081 -0.00081 0.01346 D6 3.12694 0.00014 0.00000 0.00286 0.00286 3.12980 D7 -0.01652 0.00005 0.00000 -0.00007 -0.00007 -0.01659 D8 -3.01615 0.00012 0.00000 -0.00186 -0.00186 -3.01801 D9 -3.13078 -0.00022 0.00000 -0.00356 -0.00356 -3.13434 D10 0.15277 -0.00016 0.00000 -0.00534 -0.00534 0.14743 D11 3.10495 0.00041 0.00000 0.00775 0.00776 3.11271 D12 1.02875 0.00051 0.00000 0.01107 0.01107 1.03982 D13 -1.01780 0.00019 0.00000 0.01016 0.01017 -1.00764 D14 -1.15944 0.00034 0.00000 0.01467 0.01467 -1.14477 D15 3.04754 0.00044 0.00000 0.01798 0.01798 3.06552 D16 1.00099 0.00012 0.00000 0.01708 0.01708 1.01807 D17 0.97850 -0.00007 0.00000 0.01290 0.01290 0.99140 D18 -1.09770 0.00003 0.00000 0.01621 0.01621 -1.08149 D19 3.13893 -0.00028 0.00000 0.01531 0.01531 -3.12895 D20 -1.70628 -0.00097 0.00000 -0.11576 -0.11577 -1.82205 D21 2.50237 -0.00071 0.00000 -0.11850 -0.11850 2.38387 D22 0.44689 -0.00050 0.00000 -0.12202 -0.12202 0.32487 D23 3.11951 -0.00002 0.00000 0.00003 0.00003 3.11954 D24 -0.00243 0.00000 0.00000 -0.00030 -0.00030 -0.00273 D25 -0.03454 0.00006 0.00000 0.00092 0.00092 -0.03362 D26 3.12670 0.00008 0.00000 0.00059 0.00059 3.12729 D27 -0.00216 0.00000 0.00000 0.00074 0.00074 -0.00142 D28 3.12878 -0.00009 0.00000 -0.00077 -0.00077 3.12801 D29 -3.13390 -0.00006 0.00000 0.00004 0.00004 -3.13386 D30 -0.00296 -0.00015 0.00000 -0.00147 -0.00147 -0.00443 D31 -3.13627 0.00011 0.00000 0.00055 0.00055 -3.13572 D32 -0.00668 0.00018 0.00000 0.00141 0.00141 -0.00527 D33 2.98068 0.00003 0.00000 0.00418 0.00419 2.98487 D34 0.19441 -0.00003 0.00000 -0.00472 -0.00472 0.18969 D35 -0.18049 0.00001 0.00000 0.00451 0.00451 -0.17598 D36 -2.96676 -0.00005 0.00000 -0.00440 -0.00440 -2.97116 D37 0.00538 -0.00000 0.00000 -0.00023 -0.00023 0.00515 D38 -3.11723 0.00002 0.00000 -0.00055 -0.00055 -3.11778 D39 0.00328 -0.00001 0.00000 -0.00055 -0.00055 0.00273 D40 -3.12509 0.00010 0.00000 0.00131 0.00131 -3.12378 D41 0.01089 0.00006 0.00000 0.00092 0.00092 0.01180 D42 3.01066 0.00008 0.00000 0.00257 0.00257 3.01323 D43 3.14138 -0.00003 0.00000 -0.00065 -0.00065 3.14073 D44 -0.14203 -0.00001 0.00000 0.00101 0.00101 -0.14102 D45 -1.61871 -0.00006 0.00000 0.01124 0.01124 -1.60747 D46 2.66166 -0.00006 0.00000 0.01160 0.01160 2.67325 D47 0.46280 -0.00004 0.00000 0.01139 0.01139 0.47419 D48 0.49563 -0.00008 0.00000 0.00677 0.00677 0.50240 D49 -1.50719 -0.00009 0.00000 0.00713 0.00713 -1.50007 D50 2.57714 -0.00007 0.00000 0.00692 0.00692 2.58405 D51 2.52482 0.00003 0.00000 0.00858 0.00858 2.53340 D52 0.52200 0.00002 0.00000 0.00894 0.00894 0.53093 D53 -1.67686 0.00004 0.00000 0.00873 0.00872 -1.66813 D54 2.04721 -0.00024 0.00000 -0.01109 -0.01109 2.03612 D55 -0.10868 0.00024 0.00000 -0.00789 -0.00789 -0.11656 D56 -2.17682 0.00019 0.00000 -0.00979 -0.00979 -2.18661 D57 -0.65777 -0.00013 0.00000 -0.00325 -0.00325 -0.66102 D58 -2.82076 0.00015 0.00000 -0.00353 -0.00353 -2.82429 D59 1.29239 -0.00001 0.00000 -0.00401 -0.00401 1.28838 D60 1.38816 -0.00009 0.00000 -0.00356 -0.00356 1.38460 D61 -0.77483 0.00019 0.00000 -0.00384 -0.00384 -0.77866 D62 -2.94486 0.00003 0.00000 -0.00431 -0.00432 -2.94918 D63 -2.75541 -0.00014 0.00000 -0.00314 -0.00314 -2.75855 D64 1.36478 0.00015 0.00000 -0.00342 -0.00342 1.36137 D65 -0.80525 -0.00001 0.00000 -0.00390 -0.00390 -0.80915 D66 -1.28029 0.00006 0.00000 0.00906 0.00906 -1.27123 D67 3.06846 0.00005 0.00000 0.01027 0.01027 3.07874 D68 0.93005 0.00006 0.00000 0.00943 0.00943 0.93948 D69 2.68878 0.00048 0.00000 -0.00283 -0.00283 2.68595 D70 0.62077 0.00031 0.00000 -0.00101 -0.00101 0.61976 D71 -1.45240 0.00012 0.00000 -0.00253 -0.00253 -1.45493 D72 -1.47870 0.00051 0.00000 -0.00180 -0.00180 -1.48050 D73 2.73648 0.00034 0.00000 0.00001 0.00001 2.73649 D74 0.66331 0.00015 0.00000 -0.00150 -0.00150 0.66180 D75 0.72873 0.00027 0.00000 -0.00250 -0.00250 0.72623 D76 -1.33928 0.00011 0.00000 -0.00069 -0.00069 -1.33997 D77 2.87073 -0.00008 0.00000 -0.00220 -0.00220 2.86853 D78 3.08762 -0.00010 0.00000 0.00344 0.00344 3.09106 D79 1.08532 0.00007 0.00000 0.00325 0.00326 1.08857 D80 -1.07275 0.00024 0.00000 0.00414 0.00414 -1.06861 D81 -2.48340 -0.00039 0.00000 0.00098 0.00098 -2.48242 D82 0.82920 -0.00038 0.00000 -0.00108 -0.00108 0.82811 D83 -0.43492 -0.00040 0.00000 -0.00012 -0.00012 -0.43503 D84 2.87768 -0.00039 0.00000 -0.00218 -0.00218 2.87550 D85 1.65163 0.00003 0.00000 0.00140 0.00140 1.65303 D86 -1.31896 0.00004 0.00000 -0.00067 -0.00067 -1.31963 D87 -0.32676 -0.00040 0.00000 0.00564 0.00564 -0.32112 D88 -2.47114 0.00024 0.00000 0.00850 0.00850 -2.46264 D89 1.73944 -0.00025 0.00000 0.00663 0.00663 1.74608 D90 -0.50458 -0.00010 0.00000 -0.00401 -0.00401 -0.50859 D91 -2.81196 -0.00002 0.00000 -0.00207 -0.00207 -2.81403 D92 1.37259 -0.00026 0.00000 -0.00333 -0.00333 1.36927 D93 2.74122 -0.00012 0.00000 -0.00112 -0.00112 2.74010 D94 -1.27656 0.00001 0.00000 -0.00366 -0.00366 -1.28022 D95 0.85105 -0.00074 0.00000 -0.00342 -0.00342 0.84764 D96 -1.29400 0.00020 0.00000 -0.00938 -0.00938 -1.30338 D97 2.67912 -0.00110 0.00000 -0.00809 -0.00809 2.67103 D98 0.81955 -0.00059 0.00000 -0.00937 -0.00936 0.81019 D99 2.08322 0.00119 0.00000 0.10356 0.10357 2.18679 D100 -0.23284 -0.00038 0.00000 0.10246 0.10246 -0.13038 D101 -2.31730 -0.00008 0.00000 0.10428 0.10428 -2.21302 D102 3.13844 -0.00000 0.00000 -0.00287 -0.00287 3.13557 D103 -1.26251 -0.00022 0.00000 -0.00295 -0.00295 -1.26546 D104 0.97498 -0.00065 0.00000 -0.00307 -0.00307 0.97190 D105 -1.25330 -0.00022 0.00000 0.00095 0.00095 -1.25235 D106 0.95969 -0.00042 0.00000 0.00523 0.00523 0.96492 D107 -3.14155 -0.00054 0.00000 0.00520 0.00520 -3.13635 Item Value Threshold Converged? Maximum Force 0.003437 0.002500 NO RMS Force 0.000476 0.001667 YES Maximum Displacement 0.332472 0.010000 NO RMS Displacement 0.083746 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364613 0.000000 3 C 7.051797 4.558035 0.000000 4 C 2.669378 2.122236 6.064369 0.000000 5 C 2.306058 3.517805 7.316997 1.410162 0.000000 6 C 2.226211 2.206245 5.269643 1.397504 2.383329 7 C 6.501455 4.129630 1.523753 5.652989 6.946276 8 C 5.943772 4.723008 2.568416 5.763428 6.894953 9 C 4.412095 3.783484 3.232944 4.405259 5.438619 10 C 4.417259 2.551832 3.396689 3.635356 4.881000 11 N 3.539126 4.282955 8.317538 2.418891 1.353538 12 N 1.337353 4.438289 7.734868 2.377989 1.348109 13 N 1.339137 3.527633 5.842093 2.443047 2.813813 14 N 4.029917 1.311069 5.700540 1.381377 2.555512 15 N 3.567519 1.388207 4.165039 2.206471 3.523585 16 O 6.436695 5.420731 3.755960 6.431679 7.535872 17 O 3.979243 4.643955 4.556475 4.752180 5.527153 18 O 11.068478 7.649860 6.203101 9.101507 10.119698 19 O 8.901994 6.003598 5.310776 7.073555 7.944944 20 O 7.957480 3.825054 3.679062 5.810194 7.125226 21 O 9.568378 5.727086 5.761072 7.261970 8.314640 22 O 6.600452 3.545013 3.028911 4.869441 5.990137 23 O 5.693470 2.790864 2.425651 4.472202 5.830442 24 O 7.840584 4.600555 1.449784 6.388172 7.703333 25 O 9.102993 5.618600 3.705812 7.272610 8.453976 26 P 9.568262 6.075663 5.172242 7.530133 8.571997 27 P 7.621962 4.056549 2.644969 5.799529 7.056978 28 H 1.087631 5.398809 7.705474 3.756766 3.270041 29 H 5.424195 1.079617 4.217203 3.176638 4.549945 30 H 7.868523 5.642159 1.093758 7.083229 8.297884 31 H 6.400447 4.276292 1.092939 5.508921 6.664101 32 H 7.425744 4.824951 2.143261 6.501504 7.832367 33 H 6.444502 5.557466 2.666874 6.475916 7.528405 34 H 4.303233 3.736849 2.996618 4.225241 5.197634 35 H 4.634586 3.089891 4.238636 4.040764 5.211627 36 H 3.834149 5.260929 9.157680 3.313645 2.036456 37 H 4.345130 4.088920 8.229576 2.622916 2.045870 38 H 7.395208 6.171286 3.890178 7.322616 8.462298 39 H 3.002014 4.352320 5.100113 4.058025 4.677092 40 H 11.195244 8.054870 6.292233 9.393098 10.362558 41 H 7.919599 5.145156 4.676179 6.149438 7.032552 42 H 8.454302 4.282920 4.552909 6.148778 7.385079 6 7 8 9 10 6 C 0.000000 7 C 4.686146 0.000000 8 C 4.543574 1.543668 0.000000 9 C 3.112515 2.388185 1.536752 0.000000 10 C 2.544174 2.345885 2.370555 1.547863 0.000000 11 N 3.647569 8.041931 8.129658 6.712122 6.048412 12 N 2.683284 7.294635 6.953864 5.426075 5.183638 13 N 1.345668 5.193880 4.638913 3.113260 3.109808 14 N 2.294068 5.384016 5.860646 4.737641 3.662965 15 N 1.379713 3.505556 3.686466 2.531538 1.464422 16 O 5.160212 2.444998 1.416055 2.389173 2.907173 17 O 3.357077 3.642955 2.430767 1.388905 2.492930 18 O 9.256513 7.437629 8.722233 8.917678 8.532214 19 O 7.306823 6.509234 7.568677 7.390800 7.093465 20 O 5.792319 4.064011 5.514949 5.593891 4.657978 21 O 7.625694 6.596674 7.964073 7.903674 7.131420 22 O 4.780371 3.921873 4.926694 4.639946 4.268932 23 O 3.653606 1.439290 2.385090 2.368517 1.419622 24 O 5.857047 2.429059 3.825919 4.388657 4.107105 25 O 7.169888 4.879046 6.200769 6.474505 6.092817 26 P 7.719852 6.284866 7.569965 7.607185 7.112996 27 P 5.608764 3.549489 4.882049 4.998794 4.478024 28 H 3.213693 7.131005 6.369883 4.878346 5.134186 29 H 3.230679 3.858089 4.773938 4.156145 2.830933 30 H 6.218468 2.163978 2.869698 3.848314 4.279276 31 H 4.759578 2.181396 2.823133 3.020685 3.361374 32 H 5.568187 1.096557 2.188255 3.298948 3.096103 33 H 5.253295 2.213307 1.099569 2.191181 3.343000 34 H 3.070680 2.698100 2.148352 1.105120 2.147902 35 H 2.957452 2.940674 2.793881 2.176754 1.096894 36 H 4.417982 8.909037 8.903388 7.442143 6.900607 37 H 3.995498 8.039443 8.316221 6.987001 6.183715 38 H 6.080538 2.708709 1.950613 3.237625 3.733425 39 H 2.686469 4.275714 3.264603 1.914130 2.664165 40 H 9.490935 7.638345 8.821143 9.026112 8.800985 41 H 6.341143 5.799704 6.779012 6.491398 6.212650 42 H 6.332440 5.032979 6.461819 6.452564 5.489940 11 12 13 14 15 11 N 0.000000 12 N 2.324968 0.000000 13 N 4.166386 2.410362 0.000000 14 N 3.066880 3.717413 3.588289 0.000000 15 N 4.624928 4.040937 2.458892 2.261417 0.000000 16 O 8.796669 7.519403 5.137513 6.569902 4.348897 17 O 6.870869 5.194933 2.803724 5.401140 3.265593 18 O 10.377645 11.057553 10.281497 8.124383 8.349321 19 O 8.197929 8.819694 8.265060 6.276400 6.644159 20 O 7.638763 8.096157 6.961650 4.701723 4.589294 21 O 8.461944 9.415083 8.824485 6.091072 6.712925 22 O 6.603549 6.767553 5.743068 4.179889 3.940761 23 O 6.860572 6.331395 4.421649 4.083529 2.329195 24 O 8.537792 8.338636 6.675675 5.717991 4.636454 25 O 8.973131 9.295542 8.152917 6.373449 6.119269 26 P 8.851785 9.536550 8.789554 6.534668 6.826109 27 P 7.690993 7.872959 6.616815 4.940557 4.497033 28 H 4.381561 2.057751 2.060164 5.116558 4.486994 29 H 5.195374 5.514324 4.511979 2.129119 2.148887 30 H 9.328384 8.630125 6.657434 6.778666 5.170050 31 H 7.653780 7.040309 5.285320 5.266489 3.844271 32 H 8.900100 8.219132 6.100317 6.124724 4.323185 33 H 8.771188 7.496090 5.211385 6.637595 4.521386 34 H 6.422152 5.215861 3.129625 4.565540 2.627798 35 H 6.376349 5.442737 3.367576 4.123782 2.096443 36 H 1.009243 2.504920 4.709219 4.063687 5.507454 37 H 1.009091 3.232565 4.765024 2.785726 4.723258 38 H 9.707612 8.474436 6.094371 7.372497 5.191634 39 H 6.029961 4.243962 1.886478 4.897680 2.979077 40 H 10.657277 11.222058 10.430724 8.521404 8.644346 41 H 7.364013 7.871333 7.278355 5.425525 5.719030 42 H 7.734311 8.451071 7.559346 4.940028 5.231743 16 17 18 19 20 16 O 0.000000 17 O 2.692509 0.000000 18 O 9.869850 10.266755 0.000000 19 O 8.849887 8.639460 2.504650 0.000000 20 O 6.353281 6.926834 4.574729 4.118340 0.000000 21 O 8.991580 9.227228 2.595498 2.658684 2.848043 22 O 6.169807 5.920550 4.548434 2.826627 2.645877 23 O 3.072084 3.610186 7.448574 6.323445 3.492682 24 O 4.840966 5.764346 5.063984 4.548201 2.502262 25 O 7.315772 7.848877 2.562508 2.548534 2.551838 26 P 8.720801 8.946071 1.591326 1.598472 3.239668 27 P 5.977961 6.373875 4.081304 3.237840 1.591286 28 H 6.773876 4.169623 11.955513 9.763475 8.924386 29 H 5.457623 5.198481 6.969193 5.607584 2.856707 30 H 3.951950 5.040884 6.458099 5.807817 4.510171 31 H 4.188147 4.312302 6.136968 4.843597 3.940400 32 H 2.540295 4.410010 7.675486 7.079472 4.224603 33 H 2.086126 2.867502 8.786170 7.651556 6.090209 34 H 3.322560 2.079456 8.299017 6.608014 5.418049 35 H 2.772125 2.640528 9.428880 8.092441 5.309659 36 H 9.570364 7.483946 11.138779 8.887497 8.595835 37 H 9.034046 7.325370 9.755781 7.654042 7.129862 38 H 0.969492 3.595539 9.958104 9.151810 6.608884 39 H 3.601056 0.987594 10.449795 8.653622 7.107713 40 H 10.030759 10.346005 0.972356 2.502651 5.197502 41 H 8.074783 7.711332 3.345869 0.991810 3.760779 42 H 7.326284 7.770442 4.093065 3.778470 0.988353 21 22 23 24 25 21 O 0.000000 22 O 3.573066 0.000000 23 O 6.132511 3.576198 0.000000 24 O 4.536226 2.628626 2.839537 0.000000 25 O 2.565734 2.559045 4.946387 2.516403 0.000000 26 P 1.480944 3.115860 6.101466 4.050363 1.654376 27 P 3.129384 1.490592 3.371829 1.584730 1.648370 28 H 10.562715 7.475167 6.464759 8.617265 9.968864 29 H 4.967387 3.226287 2.520751 3.965364 4.914224 30 H 6.408549 3.876344 3.374173 2.039212 4.095059 31 H 5.707340 2.495716 2.725568 2.085944 3.769863 32 H 6.867165 4.654469 2.054571 2.645068 5.138321 33 H 8.339080 5.202834 3.305184 4.074816 6.345282 34 H 7.431017 3.972986 2.723234 4.163027 5.969838 35 H 7.911571 5.281225 2.072775 4.897565 6.972404 36 H 9.296865 7.424283 7.775021 9.432805 9.820543 37 H 7.744872 6.257314 6.809261 8.279101 8.495100 38 H 9.244867 6.589780 3.610369 4.912858 7.423305 39 H 9.277109 5.971250 3.963678 6.215666 8.114239 40 H 3.410281 4.733215 7.769841 5.306581 2.905458 41 H 2.974968 1.977953 5.547349 4.081764 2.597250 42 H 2.004669 2.974893 4.412223 3.331155 2.597770 26 27 28 29 30 26 P 0.000000 27 P 2.766541 0.000000 28 H 10.487134 8.505625 0.000000 29 H 5.419470 3.376179 6.442111 0.000000 30 H 5.654175 3.407698 8.432997 5.302945 0.000000 31 H 5.029833 2.682533 7.043672 4.133644 1.786843 32 H 6.627613 3.960084 8.050785 4.385387 2.470788 33 H 7.757108 5.214736 6.765666 5.625400 2.597732 34 H 7.007750 4.581613 4.802717 4.154775 3.632765 35 H 8.009411 5.356263 5.279821 3.348229 5.038902 36 H 9.644802 8.580928 4.486025 6.189819 10.140533 37 H 8.241836 7.293228 5.264941 4.860069 9.269658 38 H 8.920581 6.222674 7.720314 6.083486 3.855569 39 H 9.063154 6.601683 3.197363 5.080617 5.701334 40 H 2.162428 4.435595 12.029645 7.458641 6.441168 41 H 2.136608 2.755264 8.777332 4.846470 5.279014 42 H 2.759641 2.135663 9.457205 3.341152 5.351282 31 32 33 34 35 31 H 0.000000 32 H 3.069720 0.000000 33 H 2.811287 2.799347 0.000000 34 H 2.427666 3.758451 2.415778 0.000000 35 H 4.360826 3.398866 3.851692 3.049044 0.000000 36 H 8.438655 9.798472 9.491326 7.115151 7.218915 37 H 7.601137 8.855625 8.984248 6.667569 6.562511 38 H 4.496915 2.472498 2.298486 4.056102 3.617001 39 H 4.709265 5.115225 3.728024 2.314551 2.829317 40 H 6.136984 7.938136 8.768895 8.329301 9.750558 41 H 4.098808 6.467641 6.896852 5.688612 7.230935 42 H 4.707078 5.210241 7.013878 6.202121 6.145005 36 37 38 39 40 36 H 0.000000 37 H 1.742285 0.000000 38 H 10.497428 9.906279 0.000000 39 H 6.589630 6.559872 4.533992 0.000000 40 H 11.374054 10.088642 10.106866 10.539912 0.000000 41 H 8.066687 6.882750 8.444017 7.690319 3.373418 42 H 8.671623 7.116853 7.596199 7.879041 4.823317 41 42 41 H 0.000000 42 H 3.585610 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.944428 -1.328031 -1.034450 2 6 0 1.270991 -0.970875 1.295390 3 6 0 -0.969616 2.492814 -0.643223 4 6 0 2.847613 -2.096038 0.428119 5 6 0 3.769359 -3.050463 -0.049387 6 6 0 3.106853 -0.765265 0.089216 7 6 0 0.169589 2.880488 0.291521 8 6 0 1.417355 3.419118 -0.440511 9 6 0 2.243704 2.137388 -0.630042 10 6 0 1.954611 1.416722 0.708967 11 7 0 3.648592 -4.369698 0.228280 12 7 0 4.818084 -2.636476 -0.788433 13 7 0 4.147501 -0.325902 -0.642107 14 7 0 1.693398 -2.206561 1.178969 15 7 0 2.073216 -0.041587 0.647333 16 8 0 2.159159 4.298543 0.385049 17 8 0 3.578682 2.407159 -0.902284 18 8 0 -6.113392 -0.973672 -0.702417 19 8 0 -3.926963 -1.816145 -1.587313 20 8 0 -2.384184 0.067472 1.734215 21 8 0 -4.384498 -1.834235 1.031644 22 8 0 -1.593045 -0.469891 -0.732768 23 8 0 0.607801 1.727314 1.032948 24 8 0 -2.074729 1.964996 0.132668 25 8 0 -3.967646 0.350933 -0.246738 26 15 0 -4.592954 -1.180340 -0.280668 27 15 0 -2.376637 0.410018 0.180254 28 1 0 5.805603 -1.041266 -1.633685 29 1 0 0.377679 -0.658067 1.814733 30 1 0 -1.361681 3.376451 -1.154866 31 1 0 -0.656283 1.750476 -1.381648 32 1 0 -0.204683 3.614328 1.015286 33 1 0 1.173404 3.884714 -1.406306 34 1 0 1.761981 1.541821 -1.426618 35 1 0 2.629406 1.797899 1.485197 36 1 0 4.255569 -5.017658 -0.251614 37 1 0 2.796907 -4.709074 0.649850 38 1 0 1.667740 5.130824 0.460745 39 1 0 4.028806 1.529950 -0.959167 40 1 0 -6.221994 -0.820499 -1.656471 41 1 0 -2.950993 -1.640662 -1.567976 42 1 0 -2.961931 -0.717774 1.896812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2387821 0.1044354 0.0790451 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3162.0672383252 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96068470 A.U. after 12 cycles Convg = 0.7001D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002477423 RMS 0.000359565 Step number 52 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.93D-01 RLast= 2.80D-01 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00223 0.00318 0.00352 0.00501 0.00582 Eigenvalues --- 0.00755 0.00823 0.01325 0.01478 0.01912 Eigenvalues --- 0.02107 0.02190 0.02234 0.02377 0.02393 Eigenvalues --- 0.02729 0.02794 0.02872 0.02920 0.03062 Eigenvalues --- 0.03338 0.03686 0.04274 0.04451 0.05143 Eigenvalues --- 0.05179 0.05376 0.05495 0.05555 0.05601 Eigenvalues --- 0.05901 0.06092 0.06379 0.06583 0.07222 Eigenvalues --- 0.07441 0.07796 0.08518 0.09730 0.10603 Eigenvalues --- 0.11953 0.13126 0.13724 0.14121 0.14438 Eigenvalues --- 0.15027 0.15361 0.15978 0.15998 0.15999 Eigenvalues --- 0.16018 0.16083 0.16194 0.16328 0.16413 Eigenvalues --- 0.16910 0.17511 0.17832 0.18555 0.19014 Eigenvalues --- 0.19887 0.21058 0.22561 0.23063 0.23696 Eigenvalues --- 0.23929 0.24153 0.24871 0.25020 0.25027 Eigenvalues --- 0.25647 0.25981 0.26163 0.26584 0.27189 Eigenvalues --- 0.28659 0.29190 0.30853 0.33988 0.34056 Eigenvalues --- 0.34176 0.34260 0.34314 0.34334 0.36815 Eigenvalues --- 0.39158 0.39398 0.40094 0.41376 0.43120 Eigenvalues --- 0.43715 0.44274 0.44627 0.45827 0.48134 Eigenvalues --- 0.50335 0.51027 0.51103 0.51642 0.51729 Eigenvalues --- 0.53009 0.53727 0.54283 0.55494 0.55997 Eigenvalues --- 0.58935 0.61139 0.62311 0.65185 0.66662 Eigenvalues --- 0.75544 0.76656 0.79037 0.81317 0.92835 Eigenvalues --- 0.98659 0.99279 0.99896 1.01312 1.05960 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.376 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.83680 0.25076 -0.53115 0.35918 0.17689 DIIS coeff's: -0.14560 0.05312 Cosine: 0.730 > 0.500 Length: 1.314 GDIIS step was calculated using 7 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.01268464 RMS(Int)= 0.00005843 Iteration 2 RMS(Cart)= 0.00017971 RMS(Int)= 0.00001669 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001669 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52723 0.00010 0.00011 0.00000 0.00011 2.52734 R2 2.53060 -0.00005 -0.00004 -0.00003 -0.00007 2.53054 R3 2.05532 -0.00004 -0.00008 -0.00005 -0.00013 2.05519 R4 2.47756 -0.00011 -0.00005 -0.00005 -0.00010 2.47746 R5 2.62333 0.00005 -0.00013 0.00011 -0.00002 2.62331 R6 2.04018 0.00019 -0.00005 0.00047 0.00042 2.04060 R7 2.87948 -0.00009 -0.00039 0.00082 0.00044 2.87991 R8 2.73969 -0.00052 -0.00041 -0.00038 -0.00080 2.73890 R9 2.06690 0.00004 -0.00006 0.00017 0.00011 2.06701 R10 2.06536 -0.00010 -0.00005 -0.00010 -0.00015 2.06520 R11 2.66482 -0.00004 -0.00007 0.00009 0.00001 2.66483 R12 2.64090 -0.00004 -0.00000 -0.00003 -0.00003 2.64087 R13 2.61042 0.00012 0.00001 0.00005 0.00007 2.61049 R14 2.55782 -0.00009 -0.00005 -0.00012 -0.00018 2.55764 R15 2.54756 -0.00005 -0.00007 -0.00003 -0.00010 2.54746 R16 2.54294 0.00011 0.00013 0.00001 0.00014 2.54308 R17 2.60728 -0.00005 0.00003 0.00003 0.00005 2.60733 R18 2.91711 0.00008 0.00028 0.00023 0.00050 2.91761 R19 2.71986 -0.00002 -0.00028 0.00037 0.00010 2.71996 R20 2.07219 -0.00002 -0.00005 -0.00011 -0.00016 2.07203 R21 2.90404 0.00032 0.00047 0.00011 0.00057 2.90461 R22 2.67596 -0.00018 -0.00053 0.00022 -0.00031 2.67565 R23 2.07788 0.00007 0.00004 0.00015 0.00019 2.07807 R24 2.92504 -0.00013 0.00004 -0.00038 -0.00034 2.92470 R25 2.62465 0.00023 0.00067 0.00022 0.00089 2.62554 R26 2.08837 -0.00029 -0.00049 -0.00016 -0.00066 2.08771 R27 2.76736 -0.00040 0.00017 -0.00094 -0.00076 2.76659 R28 2.68270 -0.00017 -0.00043 0.00031 -0.00010 2.68260 R29 2.07283 0.00011 0.00007 0.00008 0.00015 2.07298 R30 1.90719 -0.00010 -0.00012 -0.00005 -0.00018 1.90702 R31 1.90691 -0.00007 -0.00009 -0.00003 -0.00012 1.90678 R32 1.83207 -0.00000 -0.00004 0.00005 0.00002 1.83209 R33 1.86628 -0.00024 -0.00031 0.00013 -0.00017 1.86611 R34 3.00717 -0.00002 -0.00049 0.00006 -0.00043 3.00674 R35 1.83749 0.00006 -0.00003 0.00006 0.00003 1.83752 R36 3.02067 0.00055 -0.00066 0.00100 0.00034 3.02101 R37 1.87425 -0.00159 -0.00054 -0.00145 -0.00199 1.87226 R38 3.00709 0.00067 0.00095 -0.00012 0.00083 3.00792 R39 1.86772 0.00034 0.00098 0.00027 0.00125 1.86896 R40 2.79858 0.00025 0.00043 0.00012 0.00055 2.79912 R41 2.81681 -0.00050 0.00009 -0.00070 -0.00060 2.81621 R42 2.99471 0.00045 0.00059 -0.00005 0.00054 2.99524 R43 3.12632 -0.00227 0.00161 -0.00468 -0.00307 3.12325 R44 3.11497 -0.00048 -0.00049 0.00171 0.00122 3.11619 A1 2.24215 0.00001 0.00013 -0.00009 0.00003 2.24218 A2 2.01985 -0.00001 -0.00011 0.00001 -0.00010 2.01975 A3 2.02118 0.00001 -0.00001 0.00008 0.00007 2.02124 A4 1.98590 -0.00003 0.00010 -0.00014 -0.00004 1.98586 A5 2.19245 -0.00004 -0.00017 -0.00005 -0.00021 2.19224 A6 2.10455 0.00008 0.00007 0.00025 0.00032 2.10488 A7 1.91157 -0.00114 -0.00119 -0.00028 -0.00146 1.91010 A8 1.92774 0.00053 -0.00005 0.00311 0.00306 1.93080 A9 1.95297 -0.00016 -0.00064 -0.00238 -0.00302 1.94995 A10 1.84547 0.00031 0.00037 -0.00016 0.00022 1.84569 A11 1.91011 0.00056 0.00072 0.00030 0.00103 1.91113 A12 1.91287 -0.00007 0.00082 -0.00047 0.00035 1.91322 A13 2.02766 -0.00001 0.00009 0.00008 0.00017 2.02783 A14 2.31320 -0.00004 -0.00012 -0.00019 -0.00032 2.31288 A15 1.94228 0.00004 0.00003 0.00011 0.00015 1.94243 A16 2.13162 -0.00004 -0.00009 -0.00014 -0.00023 2.13139 A17 2.07862 -0.00002 -0.00003 -0.00001 -0.00004 2.07859 A18 2.07279 0.00006 0.00012 0.00015 0.00027 2.07306 A19 2.19711 0.00007 -0.00002 -0.00018 -0.00020 2.19691 A20 1.83630 -0.00008 -0.00004 -0.00017 -0.00021 1.83610 A21 2.24970 0.00000 0.00005 0.00036 0.00041 2.25011 A22 1.98470 0.00013 0.00013 -0.00065 -0.00055 1.98415 A23 1.91749 -0.00034 -0.00030 -0.00247 -0.00279 1.91470 A24 1.89651 0.00014 -0.00011 0.00204 0.00194 1.89845 A25 1.85224 0.00013 0.00022 0.00024 0.00050 1.85275 A26 1.93412 -0.00014 -0.00031 0.00034 0.00002 1.93414 A27 1.87559 0.00006 0.00040 0.00045 0.00084 1.87643 A28 1.77431 -0.00019 -0.00019 -0.00018 -0.00032 1.77399 A29 1.94300 0.00002 -0.00016 0.00127 0.00110 1.94410 A30 1.96594 0.00013 -0.00010 -0.00030 -0.00042 1.96552 A31 1.88409 0.00012 0.00043 -0.00008 0.00034 1.88443 A32 1.94350 -0.00001 -0.00009 -0.00012 -0.00023 1.94328 A33 1.94478 -0.00008 0.00011 -0.00054 -0.00042 1.94435 A34 1.75300 0.00000 0.00060 -0.00090 -0.00025 1.75276 A35 1.95953 0.00020 0.00090 -0.00034 0.00052 1.96006 A36 1.87967 -0.00001 -0.00004 0.00033 0.00029 1.87996 A37 2.02585 -0.00018 -0.00142 0.00069 -0.00075 2.02510 A38 1.86630 0.00006 0.00086 -0.00019 0.00067 1.86697 A39 1.96315 -0.00006 -0.00070 0.00030 -0.00038 1.96277 A40 1.99556 -0.00021 -0.00091 0.00071 -0.00022 1.99534 A41 1.84705 0.00010 0.00077 -0.00135 -0.00051 1.84653 A42 1.91292 -0.00000 -0.00077 0.00060 -0.00017 1.91275 A43 1.88001 -0.00007 0.00052 -0.00129 -0.00081 1.87920 A44 1.90288 0.00013 0.00018 0.00112 0.00132 1.90420 A45 1.92421 0.00005 0.00027 0.00009 0.00035 1.92456 A46 2.06525 0.00002 0.00029 0.00020 0.00052 2.06577 A47 2.08151 -0.00001 0.00009 0.00016 0.00028 2.08179 A48 2.08326 -0.00000 0.00017 0.00016 0.00036 2.08362 A49 2.06552 0.00004 -0.00005 0.00001 -0.00004 2.06549 A50 1.95531 -0.00009 -0.00013 0.00019 0.00006 1.95537 A51 1.81529 -0.00002 -0.00008 0.00005 -0.00003 1.81525 A52 1.84487 0.00009 -0.00003 0.00019 0.00017 1.84504 A53 2.21451 -0.00011 0.00022 -0.00153 -0.00129 2.21322 A54 2.21433 0.00004 0.00006 0.00161 0.00169 2.21602 A55 1.88928 -0.00005 0.00015 -0.00017 -0.00002 1.88927 A56 1.85131 -0.00055 -0.00105 -0.00055 -0.00160 1.84971 A57 1.96840 -0.00001 -0.00032 0.00034 0.00002 1.96843 A58 1.90041 0.00007 -0.00076 0.00125 0.00049 1.90089 A59 1.91182 -0.00107 -0.00396 0.00074 -0.00322 1.90861 A60 1.92472 -0.00006 0.00007 -0.00061 -0.00038 1.92434 A61 2.11592 -0.00031 0.00108 -0.00055 0.00052 2.11644 A62 1.98593 -0.00248 -0.00249 0.00128 -0.00121 1.98471 A63 1.80606 -0.00032 -0.00012 -0.00072 -0.00084 1.80522 A64 2.01162 0.00045 0.00101 -0.00072 0.00029 2.01191 A65 1.81972 0.00059 0.00074 0.00140 0.00214 1.82186 A66 2.08298 -0.00012 0.00012 -0.00077 -0.00065 2.08233 A67 1.80025 -0.00001 0.00086 -0.00032 0.00055 1.80080 A68 1.91485 -0.00052 -0.00246 0.00141 -0.00105 1.91380 A69 2.06414 0.00038 0.00136 0.00071 0.00207 2.06622 A70 1.81466 -0.00043 -0.00141 0.00232 0.00091 1.81556 A71 1.81385 -0.00134 -0.00123 -0.00284 -0.00409 1.80976 A72 2.04956 -0.00002 -0.00056 -0.00053 -0.00110 2.04846 A73 1.90453 0.00005 -0.00072 0.00137 0.00065 1.90518 A74 1.78367 0.00136 0.00275 -0.00173 0.00102 1.78469 D1 -0.00399 -0.00001 -0.00013 -0.00009 -0.00021 -0.00420 D2 3.14074 0.00000 -0.00010 0.00023 0.00013 3.14086 D3 0.00001 0.00001 0.00026 -0.00009 0.00017 0.00018 D4 3.13847 -0.00000 0.00023 -0.00041 -0.00017 3.13830 D5 0.01346 -0.00011 0.00003 -0.00261 -0.00258 0.01088 D6 3.12980 -0.00000 0.00089 0.00019 0.00108 3.13088 D7 -0.01659 0.00008 -0.00076 0.00335 0.00259 -0.01401 D8 -3.01801 0.00001 -0.00301 0.00111 -0.00189 -3.01990 D9 -3.13434 -0.00002 -0.00157 0.00070 -0.00086 -3.13521 D10 0.14743 -0.00010 -0.00381 -0.00153 -0.00534 0.14209 D11 3.11271 -0.00007 0.00604 0.00342 0.00947 3.12218 D12 1.03982 -0.00009 0.00589 0.00527 0.01113 1.05095 D13 -1.00764 -0.00005 0.00564 0.00494 0.01058 -0.99705 D14 -1.14477 -0.00006 0.00577 0.00486 0.01064 -1.13413 D15 3.06552 -0.00008 0.00562 0.00671 0.01231 3.07783 D16 1.01807 -0.00004 0.00537 0.00638 0.01175 1.02982 D17 0.99140 0.00011 0.00633 0.00481 0.01117 1.00257 D18 -1.08149 0.00010 0.00619 0.00666 0.01283 -1.06866 D19 -3.12895 0.00013 0.00594 0.00634 0.01228 -3.11667 D20 -1.82205 0.00039 0.00098 0.01105 0.01202 -1.81003 D21 2.38387 0.00018 0.00145 0.00760 0.00904 2.39291 D22 0.32487 -0.00019 -0.00012 0.00810 0.00798 0.33285 D23 3.11954 0.00000 0.00054 0.00000 0.00054 3.12008 D24 -0.00273 0.00001 0.00039 -0.00039 -0.00000 -0.00273 D25 -0.03362 0.00003 0.00071 -0.00007 0.00063 -0.03299 D26 3.12729 0.00004 0.00056 -0.00046 0.00009 3.12738 D27 -0.00142 -0.00001 -0.00026 0.00022 -0.00003 -0.00145 D28 3.12801 -0.00003 -0.00105 0.00101 -0.00004 3.12797 D29 -3.13386 -0.00004 -0.00039 0.00028 -0.00011 -3.13397 D30 -0.00443 -0.00006 -0.00118 0.00107 -0.00011 -0.00454 D31 -3.13572 0.00007 0.00056 0.00096 0.00152 -3.13420 D32 -0.00527 0.00010 0.00072 0.00089 0.00161 -0.00366 D33 2.98487 0.00002 0.00081 0.00056 0.00136 2.98623 D34 0.18969 -0.00002 -0.00127 -0.00108 -0.00235 0.18734 D35 -0.17598 0.00001 0.00096 0.00094 0.00190 -0.17408 D36 -2.97116 -0.00004 -0.00112 -0.00069 -0.00181 -2.97297 D37 0.00515 -0.00000 -0.00022 0.00033 0.00011 0.00526 D38 -3.11778 0.00001 -0.00036 -0.00004 -0.00040 -3.11819 D39 0.00273 0.00000 -0.00005 0.00001 -0.00004 0.00269 D40 -3.12378 0.00003 0.00094 -0.00097 -0.00003 -3.12381 D41 0.01180 -0.00001 0.00112 -0.00249 -0.00136 0.01044 D42 3.01323 0.00005 0.00339 -0.00058 0.00281 3.01604 D43 3.14073 -0.00003 0.00029 -0.00167 -0.00137 3.13935 D44 -0.14102 0.00003 0.00256 0.00024 0.00280 -0.13823 D45 -1.60747 0.00019 0.00079 -0.00022 0.00058 -1.60689 D46 2.67325 0.00014 0.00046 -0.00055 -0.00009 2.67316 D47 0.47419 0.00013 0.00052 -0.00060 -0.00008 0.47411 D48 0.50240 -0.00006 0.00064 -0.00352 -0.00288 0.49952 D49 -1.50007 -0.00011 0.00032 -0.00386 -0.00355 -1.50361 D50 2.58405 -0.00012 0.00038 -0.00391 -0.00353 2.58052 D51 2.53340 0.00001 0.00108 -0.00268 -0.00159 2.53180 D52 0.53093 -0.00004 0.00075 -0.00302 -0.00226 0.52867 D53 -1.66813 -0.00005 0.00081 -0.00307 -0.00225 -1.67038 D54 2.03612 0.00009 -0.00301 0.00618 0.00318 2.03930 D55 -0.11656 0.00004 -0.00312 0.00827 0.00515 -0.11141 D56 -2.18661 0.00011 -0.00307 0.00753 0.00445 -2.18216 D57 -0.66102 0.00004 0.00180 -0.00202 -0.00024 -0.66126 D58 -2.82429 0.00015 0.00267 -0.00212 0.00055 -2.82374 D59 1.28838 0.00010 0.00299 -0.00251 0.00048 1.28886 D60 1.38460 0.00002 0.00170 -0.00071 0.00098 1.38559 D61 -0.77866 0.00014 0.00258 -0.00081 0.00177 -0.77689 D62 -2.94918 0.00008 0.00289 -0.00120 0.00170 -2.94748 D63 -2.75855 -0.00000 0.00207 -0.00152 0.00054 -2.75801 D64 1.36137 0.00011 0.00294 -0.00161 0.00132 1.36269 D65 -0.80915 0.00006 0.00326 -0.00200 0.00126 -0.80789 D66 -1.27123 -0.00006 -0.00357 0.00673 0.00319 -1.26804 D67 3.07874 0.00010 -0.00350 0.00636 0.00284 3.08157 D68 0.93948 0.00008 -0.00374 0.00690 0.00316 0.94265 D69 2.68595 -0.00004 -0.00284 0.00485 0.00202 2.68797 D70 0.61976 0.00010 -0.00346 0.00694 0.00349 0.62325 D71 -1.45493 -0.00002 -0.00381 0.00728 0.00346 -1.45147 D72 -1.48050 0.00011 -0.00207 0.00417 0.00211 -1.47839 D73 2.73649 0.00025 -0.00269 0.00626 0.00358 2.74007 D74 0.66180 0.00014 -0.00304 0.00660 0.00355 0.66535 D75 0.72623 -0.00005 -0.00333 0.00492 0.00159 0.72782 D76 -1.33997 0.00009 -0.00395 0.00701 0.00307 -1.33690 D77 2.86853 -0.00003 -0.00430 0.00735 0.00303 2.87156 D78 3.09106 0.00004 0.00244 0.00497 0.00744 3.09850 D79 1.08857 0.00002 0.00199 0.00593 0.00789 1.09646 D80 -1.06861 0.00014 0.00254 0.00537 0.00791 -1.06070 D81 -2.48242 0.00001 0.00107 -0.00490 -0.00386 -2.48628 D82 0.82811 -0.00007 -0.00164 -0.00741 -0.00907 0.81905 D83 -0.43503 -0.00003 0.00182 -0.00703 -0.00518 -0.44021 D84 2.87550 -0.00012 -0.00088 -0.00954 -0.01039 2.86511 D85 1.65303 0.00006 0.00255 -0.00703 -0.00449 1.64854 D86 -1.31963 -0.00002 -0.00016 -0.00954 -0.00970 -1.32932 D87 -0.32112 -0.00012 0.00415 -0.00960 -0.00546 -0.32658 D88 -2.46264 0.00011 0.00451 -0.00898 -0.00447 -2.46711 D89 1.74608 -0.00003 0.00383 -0.00961 -0.00578 1.74030 D90 -0.50859 -0.00017 0.00918 -0.00446 0.00473 -0.50386 D91 -2.81403 -0.00007 0.00836 -0.00227 0.00609 -2.80794 D92 1.36927 -0.00009 0.01033 -0.00458 0.00574 1.37501 D93 2.74010 -0.00013 -0.00423 0.00167 -0.00256 2.73754 D94 -1.28022 0.00010 -0.00284 -0.00060 -0.00344 -1.28367 D95 0.84764 -0.00066 -0.00528 0.00050 -0.00478 0.84286 D96 -1.30338 -0.00008 -0.00652 -0.00092 -0.00743 -1.31082 D97 2.67103 0.00006 -0.00548 -0.00298 -0.00847 2.66256 D98 0.81019 -0.00082 -0.00759 -0.00093 -0.00851 0.80168 D99 2.18679 0.00014 0.00342 -0.00844 -0.00505 2.18174 D100 -0.13038 0.00004 0.00327 -0.01117 -0.00789 -0.13827 D101 -2.21302 -0.00098 0.00249 -0.01135 -0.00884 -2.22186 D102 3.13557 -0.00004 0.00157 -0.00303 -0.00146 3.13411 D103 -1.26546 -0.00020 0.00199 -0.00346 -0.00148 -1.26694 D104 0.97190 -0.00065 0.00127 -0.00379 -0.00252 0.96938 D105 -1.25235 -0.00017 -0.00109 0.00058 -0.00050 -1.25285 D106 0.96492 -0.00052 -0.00063 0.00045 -0.00018 0.96474 D107 -3.13635 0.00026 -0.00008 -0.00047 -0.00055 -3.13690 Item Value Threshold Converged? Maximum Force 0.002477 0.002500 YES RMS Force 0.000360 0.001667 YES Maximum Displacement 0.072793 0.010000 NO RMS Displacement 0.012669 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364740 0.000000 3 C 7.044515 4.560890 0.000000 4 C 2.669271 2.122195 6.061949 0.000000 5 C 2.306039 3.517717 7.312455 1.410170 0.000000 6 C 2.226290 2.206403 5.266366 1.397488 2.383449 7 C 6.498953 4.130621 1.523985 5.651933 6.944516 8 C 5.941185 4.723469 2.568372 5.762250 6.893280 9 C 4.408879 3.783347 3.232374 4.403438 5.436397 10 C 4.419098 2.550640 3.396192 3.635373 4.881571 11 N 3.539162 4.282397 8.313106 2.418666 1.353445 12 N 1.337412 4.438297 7.728189 2.377926 1.348056 13 N 1.339102 3.527923 5.836156 2.442970 2.813821 14 N 4.029898 1.311014 5.701917 1.381411 2.555373 15 N 3.567714 1.388197 4.165810 2.206305 3.523543 16 O 6.438212 5.420591 3.756523 6.431943 7.536609 17 O 3.976833 4.642127 4.556670 4.749597 5.524731 18 O 11.063210 7.642408 6.211032 9.093696 10.110550 19 O 8.892050 5.985532 5.314634 7.056731 7.927420 20 O 7.976518 3.846535 3.678166 5.834789 7.151248 21 O 9.566646 5.716629 5.757322 7.258678 8.314207 22 O 6.596760 3.532194 3.028631 4.861273 5.983140 23 O 5.691998 2.789149 2.423513 4.469945 5.828066 24 O 7.843007 4.613745 1.449362 6.396707 7.710018 25 O 9.102792 5.620339 3.711140 7.273527 8.453910 26 P 9.564388 6.066731 5.174464 7.523785 8.565979 27 P 7.625243 4.061062 2.645246 5.804861 7.062273 28 H 1.087562 5.398926 7.696805 3.756589 3.269913 29 H 5.424617 1.079841 4.224792 3.176790 4.549992 30 H 7.854442 5.644209 1.093815 7.077171 8.288458 31 H 6.385766 4.269305 1.092859 5.496962 6.650203 32 H 7.424125 4.824069 2.144834 6.499875 7.830531 33 H 6.439007 5.558461 2.666168 6.473880 7.525152 34 H 4.295011 3.738928 2.996234 4.222672 5.193281 35 H 4.644250 3.088110 4.236455 4.044663 5.217617 36 H 3.834676 5.260520 9.152511 3.313660 2.036601 37 H 4.345205 4.087971 8.226712 2.622638 2.045893 38 H 7.396438 6.170052 3.889979 7.322096 8.462360 39 H 2.999590 4.351088 5.097648 4.055650 4.674681 40 H 11.187702 8.046599 6.306255 9.381747 10.348080 41 H 7.911370 5.128220 4.676731 6.134724 7.017830 42 H 8.479691 4.306877 4.551585 6.179218 7.418190 6 7 8 9 10 6 C 0.000000 7 C 4.684903 0.000000 8 C 4.542052 1.543931 0.000000 9 C 3.110148 2.388312 1.537053 0.000000 10 C 2.544909 2.345574 2.370404 1.547685 0.000000 11 N 3.647480 8.039941 8.127884 6.709885 6.048397 12 N 2.683430 7.292257 6.951594 5.423290 5.184971 13 N 1.345740 5.191913 4.636607 3.110003 3.111822 14 N 2.294197 5.384371 5.860710 4.737109 3.662161 15 N 1.379741 3.505993 3.686415 2.530869 1.464019 16 O 5.160700 2.446003 1.415890 2.389584 2.907925 17 O 3.354278 3.643726 2.431832 1.389378 2.492586 18 O 9.251665 7.437405 8.728413 8.923421 8.527817 19 O 7.295329 6.505061 7.573349 7.394594 7.083821 20 O 5.810657 4.053339 5.509081 5.597827 4.658999 21 O 7.620394 6.580799 7.954220 7.897916 7.115614 22 O 4.774121 3.913842 4.927179 4.642144 4.259248 23 O 3.652028 1.439343 2.385795 2.367872 1.419569 24 O 5.863451 2.427656 3.824912 4.391662 4.111630 25 O 7.171007 4.877664 6.204232 6.479714 6.091717 26 P 7.714749 6.277928 7.569780 7.608596 7.104232 27 P 5.612484 3.542230 4.880326 5.001380 4.474967 28 H 3.213729 7.128120 6.366920 4.874909 5.136422 29 H 3.231124 3.861045 4.775896 4.157491 2.829371 30 H 6.210990 2.166432 2.867244 3.843341 4.277602 31 H 4.747828 2.179398 2.824986 3.018616 3.354522 32 H 5.566742 1.096473 2.188440 3.298631 3.094619 33 H 5.250542 2.213322 1.099668 2.191359 3.342759 34 H 3.066488 2.698488 2.148574 1.104771 2.148001 35 H 2.963163 2.937956 2.791674 2.176532 1.096975 36 H 4.418263 8.906953 8.901806 7.440271 6.901091 37 H 3.995297 8.037677 8.314811 6.985257 6.182914 38 H 6.080392 2.708330 1.950465 3.238077 3.733037 39 H 2.684100 4.275870 3.264836 1.913374 2.665874 40 H 9.485213 7.645479 8.835410 9.037292 8.800895 41 H 6.330897 5.793579 6.781819 6.494360 6.202899 42 H 6.355569 5.023187 6.457836 6.459400 5.493105 11 12 13 14 15 11 N 0.000000 12 N 2.325027 0.000000 13 N 4.166319 2.410403 0.000000 14 N 3.066264 3.717300 3.588411 0.000000 15 N 4.624526 4.041041 2.459222 2.261336 0.000000 16 O 8.797059 7.520696 5.138875 6.569837 4.348997 17 O 6.868348 5.192643 2.800899 5.399066 3.263579 18 O 10.365415 11.049790 10.277964 8.115709 8.345736 19 O 8.175930 8.805699 8.256977 6.256229 6.633403 20 O 7.667466 8.119475 6.977393 4.729282 4.604110 21 O 8.462788 9.415038 8.820330 6.085904 6.703934 22 O 6.595073 6.762511 5.739349 4.169140 3.933098 23 O 6.857594 6.329362 4.420718 4.081384 2.328131 24 O 8.545100 8.342625 6.678696 5.730656 4.645910 25 O 8.972169 9.295010 8.153513 6.375548 6.121559 26 P 8.844266 9.531703 8.785815 6.526909 6.820403 27 P 7.696510 7.877287 6.619575 4.947263 4.500452 28 H 4.381547 2.057683 2.060119 5.116477 4.487226 29 H 5.194806 5.514537 4.512621 2.129148 2.149260 30 H 9.319471 8.617118 6.645537 6.778343 5.168512 31 H 7.639570 7.025184 5.272318 5.257911 3.836640 32 H 8.897832 8.217309 6.099038 6.123565 4.322310 33 H 8.768043 7.491341 5.206584 6.637891 4.521329 34 H 6.418339 5.209165 3.121689 4.566537 2.628266 35 H 6.381214 5.451160 3.376941 4.123872 2.097110 36 H 1.009149 2.505399 4.709601 4.063197 5.507399 37 H 1.009025 3.232717 4.764928 2.784837 4.722603 38 H 9.707214 8.475280 6.095386 7.371427 5.190910 39 H 6.027458 4.241613 1.883755 4.895905 2.977944 40 H 10.637488 11.209756 10.426889 8.509119 8.641841 41 H 7.345770 7.859833 7.271364 5.407547 5.708941 42 H 7.770949 8.481504 7.580370 4.972751 5.249513 16 17 18 19 20 16 O 0.000000 17 O 2.693127 0.000000 18 O 9.872015 10.274388 0.000000 19 O 8.850355 8.646128 2.503782 0.000000 20 O 6.340760 6.930876 4.568558 4.116267 0.000000 21 O 8.974608 9.222329 2.595782 2.658582 2.838075 22 O 6.166139 5.925032 4.548935 2.827007 2.647625 23 O 3.075724 3.610420 7.437940 6.305401 3.484313 24 O 4.839100 5.767511 5.066870 4.548039 2.503717 25 O 7.315898 7.855368 2.563162 2.547941 2.548603 26 P 8.715662 8.949217 1.591097 1.598650 3.233737 27 P 5.972302 6.377427 4.081582 3.237400 1.591725 28 H 6.775860 4.167605 11.950928 9.755497 8.941813 29 H 5.457382 5.197506 6.962287 5.589197 2.877526 30 H 3.952400 5.036239 6.473826 5.817378 4.510556 31 H 4.189641 4.312215 6.147227 4.850339 3.942822 32 H 2.541156 4.410306 7.670938 7.070800 4.201787 33 H 2.085764 2.869027 8.798843 7.664394 6.086537 34 H 3.322521 2.079331 8.310726 6.618881 5.430875 35 H 2.770539 2.640732 9.419518 8.078693 5.302795 36 H 9.571298 7.482219 11.126761 8.866819 8.624946 37 H 9.033824 7.323051 9.742972 7.630210 7.160318 38 H 0.969501 3.597164 9.959154 9.151827 6.589720 39 H 3.603616 0.987503 10.453520 8.655398 7.115988 40 H 10.042320 10.359621 0.972373 2.500151 5.194609 41 H 8.073743 7.717377 3.343958 0.990757 3.762399 42 H 7.315373 7.778165 4.077179 3.772786 0.989013 21 22 23 24 25 21 O 0.000000 22 O 3.567771 0.000000 23 O 6.108708 3.555835 0.000000 24 O 4.532791 2.627726 2.841245 0.000000 25 O 2.563654 2.559920 4.938768 2.518163 0.000000 26 P 1.481232 3.114570 6.084921 4.049669 1.652752 27 P 3.124335 1.490273 3.360016 1.585014 1.649016 28 H 10.561393 7.472639 6.463555 8.617761 9.968245 29 H 4.952997 3.212068 2.519922 3.983221 4.917514 30 H 6.410647 3.878774 3.374465 2.039058 4.105398 31 H 5.706461 2.498068 2.714592 2.086253 3.777460 32 H 6.842762 4.641515 2.055167 2.640359 5.132244 33 H 8.335706 5.209662 3.304883 4.072127 6.352420 34 H 7.435144 3.983425 2.721321 4.168212 5.980260 35 H 7.888291 5.267976 2.073036 4.898818 6.966940 36 H 9.299861 7.417473 7.772065 9.439250 9.819577 37 H 7.746389 6.248306 6.805646 8.288075 8.494785 38 H 9.224453 6.584593 3.612438 4.907256 7.421007 39 H 9.272497 5.973119 3.964160 6.218554 8.118540 40 H 3.409876 4.736172 7.764026 5.313854 2.909351 41 H 2.975979 1.978876 5.528283 4.079635 2.595261 42 H 1.989491 2.977752 4.404567 3.329990 2.587142 26 27 28 29 30 26 P 0.000000 27 P 2.764628 0.000000 28 H 10.483911 8.508239 0.000000 29 H 5.409545 3.381343 6.442555 0.000000 30 H 5.662465 3.410675 8.416492 5.311559 0.000000 31 H 5.034919 2.685332 7.028584 4.131663 1.787046 32 H 6.614721 3.946372 8.049223 4.385338 2.479635 33 H 7.763232 5.216194 6.759069 5.628866 2.591767 34 H 7.016659 4.590882 4.793197 4.159982 3.625518 35 H 7.995208 5.348303 5.290632 3.342934 5.036563 36 H 9.638392 8.586800 4.486530 6.189370 10.130115 37 H 8.234096 7.299655 5.264987 4.859012 9.263324 38 H 8.913353 6.213601 7.722226 6.081974 3.857232 39 H 9.063937 6.604950 3.195390 5.080229 5.693161 40 H 2.162247 4.439123 12.023177 7.452167 6.463944 41 H 2.136365 2.754798 8.770913 4.829102 5.283294 42 H 2.746969 2.134293 9.481152 3.361599 5.350745 31 32 33 34 35 31 H 0.000000 32 H 3.069252 0.000000 33 H 2.816799 2.800139 0.000000 34 H 2.426384 3.758624 2.415614 0.000000 35 H 4.353577 3.394059 3.849843 3.049262 0.000000 36 H 8.424144 9.796243 9.488127 7.111219 7.224810 37 H 7.588489 8.852992 8.982220 6.665608 6.565081 38 H 4.499348 2.471945 2.299061 4.056256 3.613812 39 H 4.703851 5.115702 3.726856 2.310242 2.835393 40 H 6.152661 7.942856 8.790435 8.344915 9.746641 41 H 4.102046 6.457041 6.906977 5.698665 7.217769 42 H 4.709882 5.187835 7.012153 6.218236 6.140464 36 37 38 39 40 36 H 0.000000 37 H 1.742329 0.000000 38 H 10.497632 9.905106 0.000000 39 H 6.587793 6.557557 4.536877 0.000000 40 H 11.353667 10.067588 10.118878 10.547429 0.000000 41 H 8.050090 6.863081 8.442119 7.692076 3.369891 42 H 8.709093 7.155500 7.577973 7.891524 4.810178 41 42 41 H 0.000000 42 H 3.586689 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.945060 -1.327266 -1.031144 2 6 0 1.268132 -0.972993 1.293862 3 6 0 -0.964089 2.489955 -0.662384 4 6 0 2.846541 -2.096688 0.428041 5 6 0 3.768472 -3.050769 -0.049820 6 6 0 3.106367 -0.765486 0.091345 7 6 0 0.166992 2.877567 0.282573 8 6 0 1.420134 3.418473 -0.439077 9 6 0 2.248751 2.137197 -0.624162 10 6 0 1.949772 1.414913 0.711595 11 7 0 3.646402 -4.370268 0.225556 12 7 0 4.818037 -2.636090 -0.787188 13 7 0 4.148002 -0.325477 -0.638316 14 7 0 1.691593 -2.208282 1.177666 15 7 0 2.072138 -0.042662 0.649541 16 8 0 2.155352 4.297909 0.392063 17 8 0 3.586386 2.407420 -0.885093 18 8 0 -6.108212 -0.990432 -0.705048 19 8 0 -3.916047 -1.835041 -1.571057 20 8 0 -2.400543 0.096559 1.732854 21 8 0 -4.380346 -1.817630 1.046610 22 8 0 -1.588841 -0.472937 -0.722086 23 8 0 0.598947 1.721066 1.022592 24 8 0 -2.078640 1.972313 0.106039 25 8 0 -3.968747 0.349197 -0.260206 26 15 0 -4.588339 -1.182946 -0.275496 27 15 0 -2.379388 0.417577 0.173980 28 1 0 5.806829 -1.040030 -1.629175 29 1 0 0.374300 -0.661024 1.813280 30 1 0 -1.347764 3.370471 -1.185754 31 1 0 -0.643870 1.740729 -1.390710 32 1 0 -0.212461 3.609198 1.005749 33 1 0 1.182860 3.884830 -1.406280 34 1 0 1.774178 1.542786 -1.425395 35 1 0 2.616162 1.798128 1.494170 36 1 0 4.254148 -5.018115 -0.253319 37 1 0 2.794841 -4.709639 0.647224 38 1 0 1.661378 5.128751 0.467049 39 1 0 4.034182 1.529422 -0.946418 40 1 0 -6.214901 -0.856411 -1.662213 41 1 0 -2.942313 -1.652999 -1.553661 42 1 0 -2.986133 -0.682929 1.899074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2388538 0.1045229 0.0790659 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3162.6948556985 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96073220 A.U. after 10 cycles Convg = 0.5188D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001520637 RMS 0.000205658 Step number 53 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.88D+00 RLast= 5.48D-02 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00205 0.00324 0.00365 0.00505 0.00580 Eigenvalues --- 0.00708 0.00793 0.01262 0.01486 0.01925 Eigenvalues --- 0.02107 0.02190 0.02234 0.02377 0.02388 Eigenvalues --- 0.02657 0.02815 0.02865 0.02910 0.03036 Eigenvalues --- 0.03296 0.03703 0.04276 0.04481 0.05119 Eigenvalues --- 0.05162 0.05382 0.05507 0.05579 0.05603 Eigenvalues --- 0.05912 0.06112 0.06360 0.06695 0.06960 Eigenvalues --- 0.07419 0.07752 0.08567 0.09748 0.10518 Eigenvalues --- 0.11918 0.13128 0.13722 0.13958 0.14449 Eigenvalues --- 0.14792 0.15359 0.15973 0.15998 0.16001 Eigenvalues --- 0.16021 0.16080 0.16239 0.16369 0.16444 Eigenvalues --- 0.16751 0.17426 0.17796 0.18612 0.19300 Eigenvalues --- 0.20215 0.20860 0.22564 0.22767 0.23704 Eigenvalues --- 0.23912 0.24292 0.24792 0.25021 0.25036 Eigenvalues --- 0.25496 0.25980 0.26225 0.26377 0.26811 Eigenvalues --- 0.27943 0.29253 0.30818 0.33990 0.34060 Eigenvalues --- 0.34187 0.34247 0.34285 0.34319 0.36840 Eigenvalues --- 0.39129 0.39386 0.40158 0.41163 0.42982 Eigenvalues --- 0.43379 0.44126 0.44601 0.45076 0.48134 Eigenvalues --- 0.49497 0.50395 0.51050 0.51196 0.51701 Eigenvalues --- 0.52569 0.53110 0.54159 0.54690 0.55595 Eigenvalues --- 0.57265 0.61139 0.62297 0.64597 0.65221 Eigenvalues --- 0.73378 0.75963 0.77244 0.81200 0.92804 Eigenvalues --- 0.95250 0.98703 0.99415 1.00972 1.01832 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.204 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.66537 -0.48271 0.26081 -1.04518 0.44052 DIIS coeff's: 0.30562 -0.02581 -0.11862 Cosine: 0.632 > 0.500 Length: 0.962 GDIIS step was calculated using 8 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.01438610 RMS(Int)= 0.00007490 Iteration 2 RMS(Cart)= 0.00019798 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52734 0.00003 0.00011 -0.00006 0.00005 2.52739 R2 2.53054 -0.00004 -0.00003 -0.00013 -0.00016 2.53038 R3 2.05519 0.00000 -0.00024 0.00020 -0.00004 2.05516 R4 2.47746 -0.00011 -0.00005 -0.00025 -0.00031 2.47715 R5 2.62331 0.00009 -0.00024 0.00042 0.00018 2.62349 R6 2.04060 0.00001 0.00041 -0.00002 0.00039 2.04100 R7 2.87991 -0.00016 -0.00066 0.00065 -0.00001 2.87991 R8 2.73890 -0.00028 -0.00033 -0.00036 -0.00069 2.73821 R9 2.06701 -0.00004 0.00007 -0.00016 -0.00009 2.06692 R10 2.06520 -0.00004 -0.00008 0.00009 0.00002 2.06522 R11 2.66483 -0.00003 -0.00000 -0.00002 -0.00002 2.66482 R12 2.64087 -0.00001 0.00011 -0.00012 -0.00000 2.64087 R13 2.61049 0.00004 -0.00011 0.00018 0.00008 2.61056 R14 2.55764 -0.00007 -0.00030 -0.00001 -0.00030 2.55734 R15 2.54746 -0.00003 -0.00010 -0.00004 -0.00015 2.54731 R16 2.54308 0.00008 0.00013 0.00002 0.00015 2.54323 R17 2.60733 0.00005 -0.00009 0.00034 0.00026 2.60759 R18 2.91761 0.00005 0.00003 0.00068 0.00071 2.91832 R19 2.71996 -0.00001 0.00003 0.00008 0.00011 2.72007 R20 2.07203 0.00002 -0.00014 0.00015 0.00001 2.07204 R21 2.90461 0.00018 0.00093 -0.00028 0.00065 2.90526 R22 2.67565 -0.00013 -0.00049 0.00018 -0.00031 2.67533 R23 2.07807 0.00002 0.00023 -0.00002 0.00021 2.07828 R24 2.92470 -0.00003 -0.00062 -0.00010 -0.00072 2.92398 R25 2.62554 -0.00003 0.00096 -0.00048 0.00048 2.62603 R26 2.08771 -0.00014 -0.00082 0.00011 -0.00071 2.08700 R27 2.76659 -0.00012 -0.00081 -0.00039 -0.00120 2.76539 R28 2.68260 -0.00005 0.00001 0.00038 0.00040 2.68299 R29 2.07298 0.00005 0.00010 0.00022 0.00033 2.07331 R30 1.90702 -0.00003 -0.00026 0.00014 -0.00013 1.90689 R31 1.90678 -0.00003 -0.00021 0.00013 -0.00008 1.90670 R32 1.83209 -0.00001 0.00004 -0.00004 -0.00000 1.83209 R33 1.86611 -0.00011 -0.00023 0.00011 -0.00012 1.86598 R34 3.00674 0.00009 0.00036 -0.00016 0.00020 3.00694 R35 1.83752 0.00004 -0.00001 0.00016 0.00014 1.83766 R36 3.02101 0.00050 0.00090 0.00054 0.00144 3.02245 R37 1.87226 -0.00078 -0.00158 -0.00088 -0.00246 1.86980 R38 3.00792 0.00032 0.00076 0.00033 0.00109 3.00902 R39 1.86896 0.00022 0.00075 0.00081 0.00157 1.87053 R40 2.79912 0.00016 0.00034 0.00028 0.00063 2.79975 R41 2.81621 -0.00028 -0.00054 -0.00039 -0.00093 2.81528 R42 2.99524 0.00035 0.00044 0.00050 0.00094 2.99618 R43 3.12325 -0.00152 -0.00362 -0.00228 -0.00590 3.11735 R44 3.11619 -0.00022 0.00006 0.00182 0.00188 3.11807 A1 2.24218 0.00001 0.00018 -0.00002 0.00016 2.24234 A2 2.01975 -0.00001 -0.00015 0.00007 -0.00008 2.01967 A3 2.02124 -0.00001 -0.00003 -0.00005 -0.00008 2.02117 A4 1.98586 0.00004 0.00016 0.00011 0.00027 1.98613 A5 2.19224 -0.00004 -0.00011 0.00005 -0.00005 2.19219 A6 2.10488 0.00000 -0.00000 -0.00019 -0.00019 2.10469 A7 1.91010 -0.00072 -0.00243 0.00174 -0.00070 1.90941 A8 1.93080 0.00024 0.00149 0.00070 0.00220 1.93300 A9 1.94995 0.00004 -0.00154 -0.00096 -0.00251 1.94743 A10 1.84569 0.00026 0.00154 -0.00131 0.00024 1.84593 A11 1.91113 0.00023 0.00095 -0.00065 0.00030 1.91143 A12 1.91322 -0.00004 0.00014 0.00046 0.00062 1.91384 A13 2.02783 0.00000 0.00035 -0.00006 0.00029 2.02812 A14 2.31288 -0.00005 -0.00043 -0.00018 -0.00061 2.31227 A15 1.94243 0.00005 0.00009 0.00023 0.00032 1.94275 A16 2.13139 -0.00002 -0.00016 -0.00010 -0.00026 2.13113 A17 2.07859 0.00001 -0.00013 0.00013 -0.00000 2.07858 A18 2.07306 0.00001 0.00030 -0.00005 0.00025 2.07331 A19 2.19691 -0.00000 -0.00035 -0.00007 -0.00042 2.19649 A20 1.83610 -0.00004 -0.00013 -0.00012 -0.00025 1.83584 A21 2.25011 0.00005 0.00047 0.00019 0.00066 2.25077 A22 1.98415 0.00026 -0.00148 0.00160 0.00011 1.98426 A23 1.91470 -0.00022 -0.00383 0.00021 -0.00362 1.91108 A24 1.89845 -0.00004 0.00210 -0.00056 0.00156 1.90001 A25 1.85275 0.00004 0.00083 0.00066 0.00148 1.85422 A26 1.93414 -0.00008 0.00087 -0.00161 -0.00075 1.93339 A27 1.87643 0.00004 0.00155 -0.00036 0.00120 1.87763 A28 1.77399 -0.00007 -0.00013 0.00054 0.00043 1.77442 A29 1.94410 -0.00004 0.00064 0.00049 0.00113 1.94523 A30 1.96552 0.00008 -0.00044 0.00004 -0.00041 1.96511 A31 1.88443 0.00005 0.00048 -0.00074 -0.00027 1.88416 A32 1.94328 -0.00001 -0.00015 -0.00064 -0.00079 1.94249 A33 1.94435 -0.00001 -0.00034 0.00027 -0.00007 1.94428 A34 1.75276 0.00002 -0.00040 -0.00008 -0.00046 1.75230 A35 1.96006 0.00012 0.00066 -0.00053 0.00011 1.96017 A36 1.87996 -0.00004 0.00040 -0.00036 0.00004 1.88000 A37 2.02510 -0.00012 -0.00038 -0.00010 -0.00048 2.02462 A38 1.86697 0.00004 0.00002 0.00078 0.00079 1.86776 A39 1.96277 -0.00002 -0.00027 0.00027 0.00000 1.96277 A40 1.99534 0.00006 0.00024 0.00105 0.00128 1.99662 A41 1.84653 0.00002 -0.00109 -0.00046 -0.00153 1.84500 A42 1.91275 -0.00004 -0.00054 -0.00000 -0.00054 1.91220 A43 1.87920 -0.00006 -0.00126 -0.00006 -0.00135 1.87785 A44 1.90420 0.00001 0.00168 -0.00030 0.00139 1.90559 A45 1.92456 0.00002 0.00091 -0.00025 0.00066 1.92522 A46 2.06577 0.00001 0.00062 -0.00002 0.00065 2.06642 A47 2.08179 -0.00001 0.00045 -0.00012 0.00037 2.08216 A48 2.08362 0.00001 0.00048 -0.00002 0.00051 2.08414 A49 2.06549 0.00000 -0.00008 -0.00009 -0.00017 2.06532 A50 1.95537 -0.00002 0.00003 0.00011 0.00014 1.95551 A51 1.81525 -0.00002 -0.00015 -0.00009 -0.00024 1.81501 A52 1.84504 -0.00002 0.00003 -0.00012 -0.00009 1.84495 A53 2.21322 -0.00016 -0.00195 -0.00090 -0.00283 2.21040 A54 2.21602 0.00018 0.00238 0.00101 0.00341 2.21943 A55 1.88927 -0.00006 0.00001 -0.00042 -0.00041 1.88886 A56 1.84971 -0.00033 -0.00150 -0.00066 -0.00216 1.84756 A57 1.96843 -0.00002 -0.00120 0.00074 -0.00046 1.96797 A58 1.90089 0.00006 -0.00010 0.00123 0.00113 1.90203 A59 1.90861 -0.00070 -0.00226 -0.00257 -0.00483 1.90378 A60 1.92434 0.00002 -0.00058 -0.00051 -0.00104 1.92329 A61 2.11644 -0.00043 0.00011 -0.00061 -0.00050 2.11594 A62 1.98471 -0.00123 0.00023 -0.00014 0.00009 1.98480 A63 1.80522 -0.00018 -0.00064 -0.00061 -0.00125 1.80397 A64 2.01191 0.00026 0.00012 -0.00014 -0.00003 2.01188 A65 1.82186 0.00021 0.00225 -0.00012 0.00214 1.82400 A66 2.08233 -0.00012 -0.00045 -0.00081 -0.00125 2.08108 A67 1.80080 0.00020 0.00015 0.00183 0.00199 1.80279 A68 1.91380 -0.00031 -0.00104 0.00011 -0.00093 1.91287 A69 2.06622 0.00013 0.00253 -0.00001 0.00253 2.06874 A70 1.81556 -0.00048 0.00111 -0.00035 0.00075 1.81631 A71 1.80976 -0.00031 -0.00350 0.00068 -0.00285 1.80691 A72 2.04846 0.00015 -0.00105 0.00067 -0.00039 2.04807 A73 1.90518 -0.00018 -0.00027 -0.00027 -0.00055 1.90463 A74 1.78469 0.00073 0.00067 -0.00083 -0.00016 1.78453 D1 -0.00420 -0.00000 -0.00009 -0.00027 -0.00036 -0.00456 D2 3.14086 -0.00001 0.00002 -0.00048 -0.00046 3.14040 D3 0.00018 0.00000 -0.00007 0.00044 0.00037 0.00056 D4 3.13830 0.00001 -0.00018 0.00065 0.00048 3.13878 D5 0.01088 0.00000 -0.00131 -0.00041 -0.00172 0.00916 D6 3.13088 -0.00004 0.00179 -0.00207 -0.00028 3.13060 D7 -0.01401 -0.00002 0.00012 0.00039 0.00052 -0.01349 D8 -3.01990 -0.00007 -0.00402 0.00039 -0.00363 -3.02353 D9 -3.13521 0.00002 -0.00280 0.00196 -0.00085 -3.13605 D10 0.14209 -0.00003 -0.00695 0.00196 -0.00499 0.13710 D11 3.12218 -0.00013 -0.00547 -0.00317 -0.00863 3.11355 D12 1.05095 -0.00019 -0.00285 -0.00520 -0.00806 1.04290 D13 -0.99705 -0.00009 -0.00379 -0.00456 -0.00834 -1.00539 D14 -1.13413 -0.00010 -0.00415 -0.00333 -0.00748 -1.14161 D15 3.07783 -0.00016 -0.00153 -0.00536 -0.00691 3.07092 D16 1.02982 -0.00006 -0.00247 -0.00472 -0.00719 1.02263 D17 1.00257 0.00004 -0.00398 -0.00291 -0.00688 0.99568 D18 -1.06866 -0.00002 -0.00136 -0.00494 -0.00631 -1.07498 D19 -3.11667 0.00008 -0.00229 -0.00430 -0.00660 -3.12326 D20 -1.81003 0.00017 -0.00220 0.00494 0.00274 -1.80729 D21 2.39291 0.00012 -0.00357 0.00395 0.00037 2.39328 D22 0.33285 -0.00010 -0.00511 0.00446 -0.00064 0.33221 D23 3.12008 -0.00000 0.00014 0.00020 0.00034 3.12042 D24 -0.00273 0.00001 -0.00035 0.00115 0.00079 -0.00194 D25 -0.03299 0.00001 0.00148 -0.00066 0.00082 -0.03217 D26 3.12738 0.00002 0.00099 0.00029 0.00128 3.12866 D27 -0.00145 -0.00001 0.00021 -0.00102 -0.00082 -0.00227 D28 3.12797 -0.00003 -0.00093 -0.00074 -0.00166 3.12631 D29 -3.13397 -0.00002 -0.00085 -0.00034 -0.00120 -3.13516 D30 -0.00454 -0.00004 -0.00199 -0.00006 -0.00204 -0.00659 D31 -3.13420 0.00001 0.00073 0.00111 0.00184 -3.13236 D32 -0.00366 0.00002 0.00203 0.00028 0.00231 -0.00135 D33 2.98623 0.00003 0.00271 -0.00024 0.00247 2.98870 D34 0.18734 -0.00002 -0.00287 0.00028 -0.00258 0.18476 D35 -0.17408 0.00001 0.00320 -0.00118 0.00201 -0.17207 D36 -2.97297 -0.00003 -0.00238 -0.00066 -0.00303 -2.97601 D37 0.00526 -0.00001 0.00031 -0.00058 -0.00028 0.00498 D38 -3.11819 0.00001 -0.00017 0.00033 0.00017 -3.11802 D39 0.00269 0.00000 -0.00000 0.00026 0.00026 0.00295 D40 -3.12381 0.00003 0.00141 -0.00010 0.00132 -3.12249 D41 0.01044 0.00003 0.00111 -0.00019 0.00092 0.01136 D42 3.01604 0.00004 0.00483 -0.00038 0.00445 3.02050 D43 3.13935 0.00002 -0.00008 0.00011 0.00003 3.13938 D44 -0.13823 0.00003 0.00364 -0.00008 0.00356 -0.13467 D45 -1.60689 0.00006 -0.00047 -0.00695 -0.00742 -1.61431 D46 2.67316 0.00005 -0.00122 -0.00658 -0.00780 2.66536 D47 0.47411 0.00004 -0.00093 -0.00736 -0.00829 0.46582 D48 0.49952 -0.00004 -0.00557 -0.00528 -0.01086 0.48866 D49 -1.50361 -0.00004 -0.00632 -0.00491 -0.01124 -1.51485 D50 2.58052 -0.00006 -0.00603 -0.00569 -0.01173 2.56879 D51 2.53180 -0.00002 -0.00283 -0.00616 -0.00898 2.52282 D52 0.52867 -0.00002 -0.00357 -0.00579 -0.00936 0.51931 D53 -1.67038 -0.00003 -0.00328 -0.00657 -0.00985 -1.68023 D54 2.03930 0.00020 0.00568 0.01016 0.01584 2.05514 D55 -0.11141 -0.00001 0.00921 0.00769 0.01690 -0.09451 D56 -2.18216 0.00005 0.00700 0.00940 0.01640 -2.16576 D57 -0.66126 0.00005 0.00019 0.00132 0.00151 -0.65975 D58 -2.82374 0.00011 0.00056 0.00175 0.00231 -2.82143 D59 1.28886 0.00009 0.00017 0.00203 0.00220 1.29106 D60 1.38559 -0.00001 0.00104 0.00183 0.00287 1.38846 D61 -0.77689 0.00006 0.00141 0.00226 0.00368 -0.77322 D62 -2.94748 0.00003 0.00103 0.00254 0.00357 -2.94391 D63 -2.75801 -0.00000 0.00085 0.00127 0.00211 -2.75591 D64 1.36269 0.00007 0.00122 0.00169 0.00291 1.36560 D65 -0.80789 0.00004 0.00083 0.00197 0.00280 -0.80509 D66 -1.26804 -0.00002 0.00478 0.00211 0.00690 -1.26114 D67 3.08157 0.00006 0.00436 0.00163 0.00598 3.08755 D68 0.94265 0.00005 0.00443 0.00276 0.00719 0.94983 D69 2.68797 -0.00006 0.00318 0.00344 0.00663 2.69460 D70 0.62325 -0.00002 0.00534 0.00323 0.00859 0.63184 D71 -1.45147 -0.00003 0.00516 0.00379 0.00895 -1.44252 D72 -1.47839 0.00004 0.00351 0.00269 0.00621 -1.47218 D73 2.74007 0.00008 0.00568 0.00248 0.00816 2.74824 D74 0.66535 0.00007 0.00550 0.00304 0.00853 0.67388 D75 0.72782 -0.00004 0.00288 0.00362 0.00651 0.73433 D76 -1.33690 -0.00000 0.00505 0.00341 0.00847 -1.32844 D77 2.87156 -0.00002 0.00487 0.00397 0.00883 2.88039 D78 3.09850 0.00003 0.00848 0.00123 0.00972 3.10822 D79 1.09646 -0.00000 0.00879 0.00178 0.01056 1.10702 D80 -1.06070 0.00006 0.00930 0.00056 0.00986 -1.05084 D81 -2.48628 -0.00000 -0.00898 -0.00287 -0.01186 -2.49813 D82 0.81905 -0.00003 -0.01371 -0.00274 -0.01645 0.80259 D83 -0.44021 0.00001 -0.01106 -0.00287 -0.01391 -0.45412 D84 2.86511 -0.00002 -0.01579 -0.00274 -0.01851 2.84660 D85 1.64854 0.00000 -0.00974 -0.00338 -0.01312 1.63542 D86 -1.32932 -0.00003 -0.01447 -0.00325 -0.01772 -1.34704 D87 -0.32658 0.00000 -0.00927 -0.00682 -0.01609 -0.34267 D88 -2.46711 -0.00004 -0.00826 -0.00776 -0.01602 -2.48314 D89 1.74030 -0.00002 -0.01005 -0.00722 -0.01727 1.72303 D90 -0.50386 -0.00023 0.00945 -0.00989 -0.00043 -0.50429 D91 -2.80794 -0.00011 0.01050 -0.00818 0.00232 -2.80562 D92 1.37501 -0.00001 0.01015 -0.00815 0.00200 1.37701 D93 2.73754 -0.00007 -0.00878 0.00322 -0.00556 2.73197 D94 -1.28367 0.00002 -0.00955 0.00183 -0.00772 -1.29139 D95 0.84286 -0.00030 -0.01106 0.00294 -0.00811 0.83475 D96 -1.31082 -0.00006 -0.01078 -0.00144 -0.01220 -1.32302 D97 2.66256 0.00007 -0.01240 -0.00205 -0.01447 2.64809 D98 0.80168 -0.00046 -0.01232 -0.00127 -0.01359 0.78808 D99 2.18174 -0.00023 -0.00641 -0.00068 -0.00712 2.17461 D100 -0.13827 -0.00009 -0.01015 -0.00090 -0.01103 -0.14930 D101 -2.22186 -0.00046 -0.00971 -0.00033 -0.01001 -2.23187 D102 3.13411 0.00001 0.00207 -0.00253 -0.00046 3.13365 D103 -1.26694 -0.00005 0.00217 -0.00260 -0.00042 -1.26736 D104 0.96938 -0.00025 0.00116 -0.00235 -0.00120 0.96818 D105 -1.25285 -0.00011 0.00219 -0.00064 0.00156 -1.25129 D106 0.96474 -0.00024 0.00290 -0.00038 0.00252 0.96726 D107 -3.13690 0.00026 0.00189 -0.00021 0.00168 -3.13521 Item Value Threshold Converged? Maximum Force 0.001521 0.002500 YES RMS Force 0.000206 0.001667 YES Maximum Displacement 0.063648 0.010000 NO RMS Displacement 0.014418 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364715 0.000000 3 C 7.047333 4.581666 0.000000 4 C 2.668998 2.121901 6.074802 0.000000 5 C 2.305880 3.517321 7.322232 1.410160 0.000000 6 C 2.226391 2.206512 5.275818 1.397487 2.383656 7 C 6.497891 4.136904 1.523981 5.654259 6.945583 8 C 5.938636 4.726820 2.568777 5.762551 6.892689 9 C 4.405623 3.785432 3.238204 4.402786 5.435036 10 C 4.422914 2.548346 3.400999 3.635700 4.882953 11 N 3.539014 4.281333 8.324179 2.418346 1.353284 12 N 1.337439 4.438137 7.733746 2.377849 1.347979 13 N 1.339017 3.528248 5.839907 2.442777 2.813736 14 N 4.029780 1.310853 5.721407 1.381451 2.555058 15 N 3.568077 1.388292 4.179579 2.206196 3.523595 16 O 6.439857 5.420403 3.755626 6.431907 7.537158 17 O 3.974996 4.639688 4.562328 4.746687 5.522409 18 O 11.057470 7.654999 6.217231 9.098176 10.110729 19 O 8.895113 6.021889 5.321921 7.080397 7.944659 20 O 7.942777 3.825835 3.676055 5.804953 7.118167 21 O 9.534736 5.706820 5.753885 7.236391 8.286389 22 O 6.592464 3.576547 3.028428 4.882523 5.995532 23 O 5.689702 2.787045 2.420465 4.466320 5.824073 24 O 7.837019 4.624952 1.448998 6.399129 7.709219 25 O 9.095761 5.633770 3.715842 7.277010 8.453025 26 P 9.552044 6.078839 5.176152 7.524618 8.561626 27 P 7.610583 4.073455 2.645002 5.802919 7.055290 28 H 1.087541 5.398939 7.696495 3.756297 3.269730 29 H 5.424828 1.080048 4.250660 3.176725 4.549766 30 H 7.862377 5.665423 1.093767 7.093278 8.302369 31 H 6.389655 4.301159 1.092868 5.517723 6.666254 32 H 7.420701 4.823523 2.145982 6.497394 7.827632 33 H 6.432169 5.563462 2.664287 6.473465 7.522703 34 H 4.285744 3.747594 3.005455 4.223789 5.191302 35 H 4.662273 3.082110 4.233974 4.050887 5.228121 36 H 3.835206 5.259767 9.162585 3.313723 2.036787 37 H 4.345218 4.086472 8.240737 2.622333 2.045932 38 H 7.397860 6.167823 3.884226 7.320730 8.461858 39 H 2.997700 4.349173 5.102002 4.052850 4.672279 40 H 11.192363 8.069832 6.316134 9.397836 10.360182 41 H 7.917987 5.176760 4.681413 6.167736 7.043159 42 H 8.453005 4.296871 4.548604 6.158352 7.393112 6 7 8 9 10 6 C 0.000000 7 C 4.686242 0.000000 8 C 4.541402 1.544307 0.000000 9 C 3.108411 2.389286 1.537398 0.000000 10 C 2.546613 2.344938 2.369925 1.547303 0.000000 11 N 3.647376 8.041089 8.127415 6.708675 6.048767 12 N 2.683739 7.291987 6.949885 5.420963 5.187869 13 N 1.345818 5.191471 4.634396 3.106643 3.115971 14 N 2.294483 5.389588 5.863425 4.738696 3.660855 15 N 1.379876 3.509517 3.687633 2.531059 1.463381 16 O 5.160962 2.447126 1.415724 2.389505 2.909149 17 O 3.350962 3.644500 2.432423 1.389635 2.492093 18 O 9.253313 7.438149 8.731904 8.927286 8.525321 19 O 7.311092 6.510324 7.577872 7.402522 7.093456 20 O 5.781688 4.046480 5.498332 5.578061 4.636562 21 O 7.597127 6.571102 7.942187 7.880672 7.095953 22 O 4.785975 3.915899 4.923272 4.640608 4.268363 23 O 3.649697 1.439399 2.387467 2.366356 1.419779 24 O 5.863318 2.426762 3.824475 4.391200 4.108723 25 O 7.171525 4.878159 6.205971 6.481351 6.089191 26 P 7.711573 6.275090 7.566926 7.605297 7.098503 27 P 5.606656 3.539940 4.875338 4.994373 4.469019 28 H 3.213768 7.126052 6.363479 4.871014 5.140889 29 H 3.231398 3.869708 4.780888 4.160902 2.825605 30 H 6.224094 2.167973 2.872863 3.855128 4.284415 31 H 4.762523 2.177617 2.820190 3.022961 3.362644 32 H 5.563832 1.096477 2.188234 3.296776 3.088741 33 H 5.248282 2.213452 1.099779 2.191182 3.341726 34 H 3.064364 2.700561 2.148633 1.104395 2.147998 35 H 2.973112 2.929791 2.785852 2.175927 1.097148 36 H 4.418706 8.907919 8.901611 7.439576 6.902267 37 H 3.995125 8.039583 8.315247 6.985005 6.181937 38 H 6.079611 2.706039 1.950044 3.238082 3.731700 39 H 2.681109 4.276334 3.264507 1.912062 2.668269 40 H 9.497356 7.650895 8.844730 9.049271 8.806424 41 H 6.353049 5.799176 6.784549 6.502095 6.217408 42 H 6.335133 5.018006 6.449499 6.444631 5.478057 11 12 13 14 15 11 N 0.000000 12 N 2.324995 0.000000 13 N 4.166086 2.410442 0.000000 14 N 3.065247 3.717101 3.588606 0.000000 15 N 4.624081 4.041368 2.459802 2.261478 0.000000 16 O 8.797065 7.522036 5.140398 6.569619 4.348986 17 O 6.865850 5.190888 2.798207 5.396691 3.260585 18 O 10.366771 11.045360 10.274668 8.128327 8.351077 19 O 8.197511 8.813330 8.262588 6.294752 6.654857 20 O 7.634491 8.084633 6.946936 4.705016 4.580182 21 O 8.435645 9.382972 8.792456 6.072935 6.687037 22 O 6.611835 6.763752 5.737878 4.210392 3.955415 23 O 6.852653 6.326046 4.419515 4.078148 2.326636 24 O 8.545270 8.338244 6.674216 5.740010 4.649990 25 O 8.972509 9.289513 8.148798 6.387815 6.126648 26 P 8.842077 9.521367 8.776226 6.538607 6.822412 27 P 7.691542 7.864742 6.607361 4.956643 4.501220 28 H 4.381454 2.057640 2.059979 5.116348 4.487621 29 H 5.193808 5.514569 4.513190 2.129152 2.149406 30 H 9.334500 8.627564 6.654065 6.799591 5.184225 31 H 7.658226 7.034045 5.277169 5.288603 3.857658 32 H 8.894714 8.214078 6.095936 6.122621 4.320087 33 H 8.766270 7.486221 5.200583 6.641844 4.522563 34 H 6.417656 5.203022 3.112683 4.573743 2.631979 35 H 6.389405 5.466620 3.394392 4.122290 2.097691 36 H 1.009082 2.505908 4.710000 4.062459 5.507441 37 H 1.008983 3.232909 4.764769 2.783516 4.721831 38 H 9.705967 8.476071 6.096526 7.369384 5.189276 39 H 6.024894 4.239721 1.881046 4.893729 2.975905 40 H 10.651421 11.216631 10.433439 8.533586 8.657034 41 H 7.376872 7.872895 7.280395 5.459154 5.737938 42 H 7.745796 8.453955 7.557231 4.958577 5.234718 16 17 18 19 20 16 O 0.000000 17 O 2.691649 0.000000 18 O 9.874372 10.279576 0.000000 19 O 8.856364 8.655237 2.503229 0.000000 20 O 6.335110 6.909955 4.564641 4.114426 0.000000 21 O 8.965034 9.203969 2.596125 2.658558 2.829426 22 O 6.167476 5.923439 4.549500 2.828841 2.649697 23 O 3.084921 3.610783 7.425065 6.302280 3.462640 24 O 4.839584 5.767395 5.067611 4.550126 2.505296 25 O 7.317700 7.857710 2.562871 2.548067 2.546986 26 P 8.713736 8.946388 1.591203 1.599414 3.228617 27 P 5.970708 6.370472 4.082144 3.238534 1.592302 28 H 6.777986 4.166407 11.942344 9.752795 8.907405 29 H 5.456877 5.195524 6.981149 5.635006 2.866471 30 H 3.952875 5.048546 6.482194 5.824014 4.510670 31 H 4.185102 4.316357 6.158914 4.862086 3.938972 32 H 2.539530 4.407324 7.673892 7.078630 4.204036 33 H 2.085658 2.870356 8.804554 7.664885 6.076349 34 H 3.321835 2.079260 8.318819 6.627727 5.410004 35 H 2.765460 2.642098 9.411438 8.087416 5.279047 36 H 9.572132 7.481091 11.125901 8.884285 8.590058 37 H 9.033217 7.320870 9.748727 7.660367 7.128870 38 H 0.969499 3.597698 9.958438 9.153578 6.584960 39 H 3.604879 0.987436 10.454946 8.661794 7.090942 40 H 10.049852 10.373901 0.972450 2.498683 5.192116 41 H 8.079571 7.725978 3.341938 0.989457 3.764714 42 H 7.312356 7.762484 4.061351 3.765397 0.989842 21 22 23 24 25 21 O 0.000000 22 O 3.566681 0.000000 23 O 6.085154 3.555528 0.000000 24 O 4.528673 2.627428 2.831875 0.000000 25 O 2.560465 2.559861 4.927087 2.519166 0.000000 26 P 1.481563 3.114327 6.070117 4.047690 1.649631 27 P 3.120600 1.489781 3.347577 1.585513 1.650011 28 H 10.527108 7.461916 6.461698 8.609504 9.958399 29 H 4.953566 3.272607 2.518777 4.001707 4.939147 30 H 6.409375 3.875909 3.373024 2.038888 4.111279 31 H 5.705339 2.496541 2.711510 2.086158 3.785834 32 H 6.838789 4.648482 2.056095 2.644546 5.136206 33 H 8.324113 5.197153 3.303504 4.071632 6.354925 34 H 7.418710 3.977577 2.715710 4.169625 5.984785 35 H 7.866555 5.278555 2.073814 4.889728 6.959220 36 H 9.269513 7.429234 7.766996 9.438037 9.817765 37 H 7.723076 6.273460 6.799667 8.290913 8.499103 38 H 9.214168 6.582073 3.618133 4.904707 7.419860 39 H 9.249725 5.969632 3.964440 6.216278 8.117571 40 H 3.409835 4.736869 7.756705 5.316677 2.910385 41 H 2.979051 1.981947 5.529690 4.080630 2.593850 42 H 1.974414 2.981758 4.388567 3.327178 2.574957 26 27 28 29 30 26 P 0.000000 27 P 2.762926 0.000000 28 H 10.468071 8.490451 0.000000 29 H 5.430911 3.407033 6.442823 0.000000 30 H 5.665237 3.410821 8.421615 5.335927 0.000000 31 H 5.040769 2.684888 7.027205 4.169687 1.787403 32 H 6.615529 3.950465 8.045592 4.386093 2.480224 33 H 7.760053 5.208945 6.750136 5.636988 2.598628 34 H 7.015445 4.583280 4.781239 4.171990 3.642523 35 H 7.986254 5.340246 5.310833 3.329940 5.034328 36 H 9.633213 8.579140 4.487165 6.188611 10.144780 37 H 8.237363 7.299167 5.265103 4.857454 9.280987 38 H 8.908660 6.209889 7.724595 6.078998 3.851860 39 H 9.057647 6.595021 3.194216 5.078856 5.703663 40 H 2.162097 4.440840 12.024508 7.480921 6.475756 41 H 2.136928 2.756391 8.770252 4.888557 5.285030 42 H 2.733052 2.132032 9.453159 3.362045 5.347829 31 32 33 34 35 31 H 0.000000 32 H 3.068924 0.000000 33 H 2.805179 2.803368 0.000000 34 H 2.434333 3.759655 2.414249 0.000000 35 H 4.356617 3.376991 3.844800 3.049806 0.000000 36 H 8.441005 9.793259 9.486237 7.110151 7.235014 37 H 7.612121 8.849927 8.982646 6.668125 6.569018 38 H 4.490054 2.467603 2.300967 4.055922 3.604883 39 H 4.707003 5.113160 3.724588 2.304894 2.845962 40 H 6.168664 7.949496 8.801524 8.361625 9.746607 41 H 4.109816 6.465573 6.902235 5.705167 7.233110 42 H 4.707221 5.189805 7.002689 6.201812 6.124913 36 37 38 39 40 36 H 0.000000 37 H 1.742497 0.000000 38 H 10.497391 9.902934 0.000000 39 H 6.586432 6.555279 4.539071 0.000000 40 H 11.365636 10.086545 10.122423 10.558225 0.000000 41 H 8.076002 6.904488 8.442999 7.698954 3.365535 42 H 8.681288 7.131942 7.574291 7.872430 4.795701 41 42 41 H 0.000000 42 H 3.587270 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.933139 -1.328346 -1.048816 2 6 0 1.279291 -0.971047 1.311792 3 6 0 -0.970206 2.500783 -0.657426 4 6 0 2.849810 -2.095076 0.432879 5 6 0 3.766602 -3.050097 -0.052898 6 6 0 3.105641 -0.764435 0.090952 7 6 0 0.164642 2.878776 0.286903 8 6 0 1.418489 3.419036 -0.434811 9 6 0 2.247323 2.137426 -0.619479 10 6 0 1.945924 1.415131 0.715285 11 7 0 3.647041 -4.368867 0.226255 12 7 0 4.808655 -2.636807 -0.801472 13 7 0 4.139999 -0.325921 -0.650017 14 7 0 1.703292 -2.205970 1.195510 15 7 0 2.075831 -0.041315 0.657210 16 8 0 2.154538 4.299028 0.394720 17 8 0 3.585861 2.407432 -0.877345 18 8 0 -6.112966 -0.992872 -0.676441 19 8 0 -3.932155 -1.822809 -1.582767 20 8 0 -2.377821 0.075850 1.719904 21 8 0 -4.356046 -1.830039 1.041770 22 8 0 -1.595349 -0.460843 -0.754079 23 8 0 0.590893 1.713441 1.016406 24 8 0 -2.079636 1.972537 0.110503 25 8 0 -3.970982 0.347715 -0.248615 26 15 0 -4.586067 -1.182793 -0.270934 27 15 0 -2.374917 0.415693 0.164293 28 1 0 5.789068 -1.042083 -1.655599 29 1 0 0.390392 -0.658523 1.839705 30 1 0 -1.358387 3.385344 -1.170450 31 1 0 -0.650204 1.759512 -1.393956 32 1 0 -0.208776 3.607657 1.015981 33 1 0 1.181299 3.884259 -1.402707 34 1 0 1.774417 1.544080 -1.421969 35 1 0 2.605251 1.804827 1.500880 36 1 0 4.250738 -5.018083 -0.255736 37 1 0 2.800911 -4.707142 0.659477 38 1 0 1.657784 5.127838 0.473706 39 1 0 4.029846 1.528218 -0.947285 40 1 0 -6.233908 -0.851713 -1.630960 41 1 0 -2.960890 -1.633945 -1.583079 42 1 0 -2.971150 -0.700014 1.880471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2386812 0.1046125 0.0791363 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3163.0387539489 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96076437 A.U. after 11 cycles Convg = 0.6759D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000644525 RMS 0.000093933 Step number 54 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 8.22D-02 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00194 0.00327 0.00381 0.00473 0.00565 Eigenvalues --- 0.00698 0.00772 0.01249 0.01469 0.01923 Eigenvalues --- 0.02107 0.02189 0.02234 0.02376 0.02393 Eigenvalues --- 0.02668 0.02807 0.02845 0.02901 0.03036 Eigenvalues --- 0.03281 0.03702 0.04272 0.04482 0.05087 Eigenvalues --- 0.05158 0.05377 0.05544 0.05573 0.05600 Eigenvalues --- 0.05941 0.06110 0.06404 0.06732 0.06868 Eigenvalues --- 0.07386 0.07715 0.08480 0.09755 0.10589 Eigenvalues --- 0.11888 0.13421 0.13716 0.14105 0.14440 Eigenvalues --- 0.14813 0.15369 0.15981 0.15998 0.16001 Eigenvalues --- 0.16022 0.16081 0.16236 0.16417 0.16462 Eigenvalues --- 0.16643 0.17405 0.17814 0.18662 0.19382 Eigenvalues --- 0.20325 0.20749 0.22499 0.22770 0.23691 Eigenvalues --- 0.23917 0.24305 0.24705 0.25022 0.25035 Eigenvalues --- 0.25622 0.26208 0.26270 0.26729 0.27168 Eigenvalues --- 0.28214 0.29232 0.30789 0.33991 0.34065 Eigenvalues --- 0.34197 0.34283 0.34292 0.34323 0.36848 Eigenvalues --- 0.39121 0.39375 0.40222 0.40985 0.42704 Eigenvalues --- 0.43275 0.44198 0.44592 0.45258 0.48083 Eigenvalues --- 0.49571 0.50376 0.51053 0.51200 0.51766 Eigenvalues --- 0.52297 0.53052 0.54017 0.54653 0.55581 Eigenvalues --- 0.57239 0.61139 0.62272 0.64013 0.65224 Eigenvalues --- 0.73136 0.75861 0.77600 0.81366 0.92873 Eigenvalues --- 0.94894 0.98692 0.99430 1.01062 1.01787 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.635 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.13218 -0.16068 -0.08213 0.24913 -0.32919 DIIS coeff's: 0.20237 -0.00448 0.02004 -0.00911 -0.03713 DIIS coeff's: 0.01901 Cosine: 0.808 > 0.500 Length: 0.575 GDIIS step was calculated using 11 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00912256 RMS(Int)= 0.00002806 Iteration 2 RMS(Cart)= 0.00005673 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52739 -0.00002 -0.00002 -0.00000 -0.00002 2.52737 R2 2.53038 0.00001 0.00000 -0.00000 0.00000 2.53038 R3 2.05516 0.00002 -0.00001 0.00005 0.00004 2.05520 R4 2.47715 -0.00001 -0.00005 0.00002 -0.00003 2.47712 R5 2.62349 0.00010 0.00005 0.00017 0.00021 2.62370 R6 2.04100 -0.00004 0.00003 -0.00009 -0.00005 2.04094 R7 2.87991 -0.00019 -0.00003 -0.00024 -0.00027 2.87964 R8 2.73821 -0.00014 -0.00005 -0.00012 -0.00017 2.73804 R9 2.06692 -0.00004 -0.00013 -0.00002 -0.00015 2.06677 R10 2.06522 -0.00000 0.00003 0.00008 0.00011 2.06533 R11 2.66482 0.00001 -0.00005 0.00005 -0.00000 2.66481 R12 2.64087 -0.00000 0.00003 -0.00009 -0.00006 2.64081 R13 2.61056 0.00001 -0.00003 0.00011 0.00009 2.61065 R14 2.55734 -0.00003 0.00004 -0.00003 0.00001 2.55735 R15 2.54731 0.00002 -0.00003 0.00006 0.00003 2.54734 R16 2.54323 0.00001 -0.00000 -0.00002 -0.00002 2.54321 R17 2.60759 0.00004 -0.00001 0.00013 0.00012 2.60771 R18 2.91832 -0.00000 -0.00004 0.00015 0.00011 2.91843 R19 2.72007 -0.00005 0.00017 -0.00028 -0.00011 2.71996 R20 2.07204 0.00007 0.00002 0.00022 0.00024 2.07228 R21 2.90526 0.00012 0.00028 0.00017 0.00045 2.90571 R22 2.67533 -0.00002 -0.00008 0.00007 -0.00001 2.67532 R23 2.07828 -0.00002 0.00006 -0.00008 -0.00002 2.07827 R24 2.92398 0.00004 -0.00011 -0.00029 -0.00039 2.92358 R25 2.62603 -0.00008 0.00001 -0.00012 -0.00011 2.62592 R26 2.08700 0.00003 -0.00009 0.00015 0.00006 2.08706 R27 2.76539 0.00005 -0.00019 -0.00020 -0.00038 2.76501 R28 2.68299 -0.00010 0.00014 0.00006 0.00020 2.68319 R29 2.07331 -0.00002 0.00006 -0.00003 0.00002 2.07333 R30 1.90689 0.00001 0.00001 0.00002 0.00003 1.90692 R31 1.90670 -0.00000 0.00001 0.00001 0.00002 1.90672 R32 1.83209 0.00002 -0.00000 0.00005 0.00005 1.83214 R33 1.86598 0.00000 -0.00002 0.00004 0.00002 1.86600 R34 3.00694 0.00002 0.00024 -0.00016 0.00008 3.00702 R35 1.83766 -0.00004 0.00001 -0.00002 -0.00000 1.83766 R36 3.02245 0.00006 0.00038 -0.00008 0.00031 3.02276 R37 1.86980 0.00012 -0.00017 -0.00000 -0.00017 1.86963 R38 3.00902 0.00002 0.00033 0.00007 0.00040 3.00942 R39 1.87053 0.00010 0.00003 0.00023 0.00027 1.87080 R40 2.79975 0.00006 0.00000 0.00008 0.00008 2.79983 R41 2.81528 0.00001 -0.00012 -0.00004 -0.00016 2.81512 R42 2.99618 0.00010 0.00020 0.00016 0.00036 2.99655 R43 3.11735 -0.00025 -0.00062 -0.00054 -0.00116 3.11619 R44 3.11807 -0.00001 0.00024 0.00014 0.00038 3.11845 A1 2.24234 -0.00001 0.00005 -0.00010 -0.00006 2.24228 A2 2.01967 0.00001 -0.00001 0.00005 0.00004 2.01971 A3 2.02117 0.00000 -0.00003 0.00005 0.00002 2.02118 A4 1.98613 -0.00001 0.00006 -0.00016 -0.00010 1.98603 A5 2.19219 -0.00000 -0.00009 0.00025 0.00017 2.19235 A6 2.10469 0.00002 0.00001 -0.00011 -0.00010 2.10460 A7 1.90941 -0.00064 0.00023 0.00023 0.00046 1.90987 A8 1.93300 0.00010 -0.00019 -0.00078 -0.00098 1.93202 A9 1.94743 0.00018 0.00043 0.00033 0.00076 1.94820 A10 1.84593 0.00030 -0.00070 0.00047 -0.00022 1.84571 A11 1.91143 0.00014 0.00013 -0.00012 0.00002 1.91146 A12 1.91384 -0.00007 0.00002 -0.00012 -0.00010 1.91374 A13 2.02812 0.00000 0.00005 -0.00002 0.00003 2.02815 A14 2.31227 -0.00002 -0.00007 0.00005 -0.00003 2.31225 A15 1.94275 0.00001 0.00003 -0.00004 -0.00001 1.94274 A16 2.13113 0.00000 -0.00002 0.00002 0.00000 2.13114 A17 2.07858 0.00001 0.00002 0.00003 0.00004 2.07863 A18 2.07331 -0.00002 -0.00000 -0.00004 -0.00004 2.07327 A19 2.19649 -0.00003 -0.00007 -0.00003 -0.00011 2.19638 A20 1.83584 0.00000 -0.00000 0.00002 0.00002 1.83586 A21 2.25077 0.00003 0.00007 0.00003 0.00010 2.25087 A22 1.98426 0.00022 -0.00023 0.00043 0.00020 1.98446 A23 1.91108 -0.00017 -0.00026 -0.00054 -0.00079 1.91029 A24 1.90001 -0.00005 -0.00005 0.00016 0.00011 1.90012 A25 1.85422 0.00001 0.00038 0.00014 0.00050 1.85473 A26 1.93339 -0.00006 -0.00010 -0.00063 -0.00072 1.93267 A27 1.87763 0.00005 0.00029 0.00044 0.00073 1.87836 A28 1.77442 -0.00003 0.00024 0.00038 0.00062 1.77503 A29 1.94523 -0.00009 0.00007 -0.00050 -0.00043 1.94480 A30 1.96511 0.00004 -0.00007 -0.00013 -0.00020 1.96491 A31 1.88416 0.00009 -0.00010 0.00065 0.00054 1.88470 A32 1.94249 -0.00002 -0.00010 -0.00015 -0.00024 1.94225 A33 1.94428 -0.00000 -0.00002 -0.00017 -0.00020 1.94409 A34 1.75230 0.00000 -0.00009 -0.00003 -0.00013 1.75217 A35 1.96017 0.00007 -0.00023 0.00046 0.00023 1.96040 A36 1.88000 -0.00004 0.00003 0.00013 0.00016 1.88016 A37 2.02462 -0.00002 0.00024 -0.00005 0.00020 2.02481 A38 1.86776 -0.00002 -0.00009 -0.00042 -0.00051 1.86724 A39 1.96277 -0.00000 0.00012 -0.00009 0.00003 1.96279 A40 1.99662 0.00013 0.00073 0.00012 0.00085 1.99747 A41 1.84500 0.00000 -0.00065 0.00008 -0.00058 1.84443 A42 1.91220 -0.00003 -0.00023 0.00009 -0.00014 1.91206 A43 1.87785 -0.00009 -0.00012 -0.00035 -0.00046 1.87739 A44 1.90559 -0.00001 0.00003 0.00010 0.00013 1.90573 A45 1.92522 -0.00001 0.00022 -0.00006 0.00016 1.92538 A46 2.06642 0.00000 -0.00006 0.00006 0.00001 2.06643 A47 2.08216 -0.00000 -0.00010 0.00009 0.00001 2.08217 A48 2.08414 0.00001 -0.00010 0.00010 0.00002 2.08416 A49 2.06532 -0.00001 -0.00005 0.00000 -0.00005 2.06527 A50 1.95551 0.00003 0.00001 0.00013 0.00013 1.95564 A51 1.81501 0.00002 -0.00004 0.00014 0.00010 1.81511 A52 1.84495 -0.00002 -0.00006 0.00006 0.00000 1.84495 A53 2.21040 -0.00009 -0.00030 -0.00025 -0.00054 2.20986 A54 2.21943 0.00011 0.00031 0.00027 0.00058 2.22002 A55 1.88886 0.00003 -0.00006 0.00015 0.00009 1.88895 A56 1.84756 0.00004 0.00009 0.00013 0.00023 1.84778 A57 1.96797 -0.00001 -0.00021 0.00035 0.00013 1.96810 A58 1.90203 -0.00009 0.00010 -0.00043 -0.00033 1.90170 A59 1.90378 0.00003 0.00012 -0.00011 0.00001 1.90378 A60 1.92329 0.00007 -0.00017 0.00001 -0.00019 1.92311 A61 2.11594 -0.00041 -0.00089 0.00036 -0.00053 2.11541 A62 1.98480 -0.00016 0.00058 -0.00045 0.00013 1.98493 A63 1.80397 0.00002 0.00008 -0.00000 0.00008 1.80405 A64 2.01188 0.00007 -0.00011 0.00019 0.00008 2.01197 A65 1.82400 -0.00006 0.00003 -0.00015 -0.00012 1.82387 A66 2.08108 -0.00008 -0.00023 -0.00041 -0.00063 2.08045 A67 1.80279 0.00009 0.00012 0.00011 0.00023 1.80302 A68 1.91287 -0.00004 0.00014 0.00027 0.00041 1.91328 A69 2.06874 -0.00011 -0.00001 -0.00034 -0.00035 2.06839 A70 1.81631 -0.00029 0.00100 -0.00001 0.00098 1.81729 A71 1.80691 0.00025 -0.00043 0.00042 -0.00001 1.80689 A72 2.04807 0.00013 0.00001 0.00054 0.00054 2.04862 A73 1.90463 -0.00014 0.00010 -0.00028 -0.00018 1.90445 A74 1.78453 0.00023 -0.00085 -0.00033 -0.00118 1.78335 D1 -0.00456 0.00001 -0.00010 0.00021 0.00012 -0.00444 D2 3.14040 -0.00001 -0.00007 -0.00001 -0.00008 3.14032 D3 0.00056 -0.00001 0.00003 -0.00034 -0.00031 0.00025 D4 3.13878 0.00001 0.00001 -0.00012 -0.00011 3.13867 D5 0.00916 0.00009 0.00038 0.00012 0.00050 0.00966 D6 3.13060 -0.00004 -0.00012 -0.00107 -0.00120 3.12941 D7 -0.01349 -0.00005 -0.00074 0.00070 -0.00004 -0.01353 D8 -3.02353 -0.00009 -0.00049 0.00006 -0.00044 -3.02396 D9 -3.13605 0.00007 -0.00027 0.00182 0.00156 -3.13450 D10 0.13710 0.00003 -0.00002 0.00118 0.00116 0.13826 D11 3.11355 -0.00012 -0.00412 0.00048 -0.00364 3.10991 D12 1.04290 -0.00015 -0.00427 0.00041 -0.00386 1.03904 D13 -1.00539 -0.00008 -0.00444 0.00009 -0.00435 -1.00975 D14 -1.14161 -0.00008 -0.00494 0.00074 -0.00420 -1.14581 D15 3.07092 -0.00011 -0.00509 0.00067 -0.00442 3.06650 D16 1.02263 -0.00004 -0.00526 0.00035 -0.00491 1.01772 D17 0.99568 0.00002 -0.00474 0.00026 -0.00448 0.99120 D18 -1.07498 -0.00001 -0.00489 0.00018 -0.00470 -1.07968 D19 -3.12326 0.00006 -0.00507 -0.00013 -0.00520 -3.12846 D20 -1.80729 0.00015 0.00989 0.00108 0.01098 -1.79631 D21 2.39328 0.00020 0.01040 0.00162 0.01202 2.40530 D22 0.33221 0.00005 0.01067 0.00157 0.01224 0.34445 D23 3.12042 0.00003 -0.00009 0.00055 0.00046 3.12088 D24 -0.00194 0.00000 0.00003 0.00016 0.00020 -0.00175 D25 -0.03217 -0.00002 0.00014 -0.00010 0.00005 -0.03212 D26 3.12866 -0.00004 0.00027 -0.00049 -0.00022 3.12844 D27 -0.00227 -0.00001 -0.00011 -0.00033 -0.00044 -0.00271 D28 3.12631 0.00003 -0.00039 0.00083 0.00044 3.12675 D29 -3.13516 0.00003 -0.00029 0.00018 -0.00011 -3.13527 D30 -0.00659 0.00007 -0.00057 0.00134 0.00077 -0.00582 D31 -3.13236 -0.00005 -0.00009 -0.00029 -0.00038 -3.13274 D32 -0.00135 -0.00009 0.00013 -0.00091 -0.00078 -0.00213 D33 2.98870 0.00000 -0.00018 -0.00000 -0.00019 2.98851 D34 0.18476 -0.00003 0.00046 -0.00079 -0.00033 0.18443 D35 -0.17207 0.00003 -0.00031 0.00039 0.00008 -0.17199 D36 -2.97601 -0.00000 0.00034 -0.00040 -0.00006 -2.97607 D37 0.00498 -0.00000 0.00006 -0.00010 -0.00005 0.00493 D38 -3.11802 -0.00003 0.00018 -0.00048 -0.00031 -3.11833 D39 0.00295 0.00001 0.00008 0.00040 0.00047 0.00342 D40 -3.12249 -0.00004 0.00043 -0.00104 -0.00062 -3.12311 D41 0.01136 -0.00001 0.00075 -0.00118 -0.00043 0.01093 D42 3.02050 0.00001 0.00045 -0.00059 -0.00015 3.02035 D43 3.13938 0.00003 0.00045 0.00003 0.00048 3.13986 D44 -0.13467 0.00005 0.00015 0.00062 0.00077 -0.13390 D45 -1.61431 0.00006 -0.00331 -0.00162 -0.00493 -1.61924 D46 2.66536 0.00001 -0.00334 -0.00236 -0.00570 2.65966 D47 0.46582 0.00005 -0.00331 -0.00163 -0.00494 0.46088 D48 0.48866 -0.00002 -0.00351 -0.00194 -0.00545 0.48321 D49 -1.51485 -0.00007 -0.00355 -0.00268 -0.00623 -1.52108 D50 2.56879 -0.00003 -0.00352 -0.00195 -0.00547 2.56333 D51 2.52282 0.00001 -0.00300 -0.00166 -0.00467 2.51815 D52 0.51931 -0.00004 -0.00304 -0.00241 -0.00545 0.51387 D53 -1.68023 -0.00000 -0.00301 -0.00167 -0.00468 -1.68491 D54 2.05514 0.00013 0.00517 0.00248 0.00765 2.06279 D55 -0.09451 -0.00004 0.00537 0.00219 0.00756 -0.08695 D56 -2.16576 -0.00000 0.00514 0.00262 0.00777 -2.15799 D57 -0.65975 0.00006 0.00052 0.00104 0.00156 -0.65819 D58 -2.82143 0.00005 0.00041 0.00088 0.00129 -2.82014 D59 1.29106 0.00004 0.00039 0.00060 0.00099 1.29206 D60 1.38846 -0.00001 0.00067 0.00092 0.00159 1.39005 D61 -0.77322 -0.00003 0.00056 0.00076 0.00132 -0.77190 D62 -2.94391 -0.00004 0.00054 0.00048 0.00102 -2.94289 D63 -2.75591 0.00004 0.00051 0.00104 0.00155 -2.75435 D64 1.36560 0.00002 0.00040 0.00089 0.00129 1.36689 D65 -0.80509 0.00001 0.00038 0.00061 0.00099 -0.80410 D66 -1.26114 0.00001 0.00165 0.00132 0.00296 -1.25818 D67 3.08755 0.00004 0.00139 0.00076 0.00215 3.08970 D68 0.94983 -0.00000 0.00159 0.00061 0.00221 0.95204 D69 2.69460 -0.00012 0.00239 -0.00010 0.00229 2.69690 D70 0.63184 -0.00008 0.00257 0.00020 0.00277 0.63461 D71 -1.44252 -0.00006 0.00279 0.00019 0.00298 -1.43954 D72 -1.47218 -0.00005 0.00217 0.00042 0.00259 -1.46960 D73 2.74824 -0.00001 0.00234 0.00072 0.00306 2.75130 D74 0.67388 0.00001 0.00257 0.00070 0.00327 0.67715 D75 0.73433 -0.00008 0.00243 -0.00010 0.00234 0.73667 D76 -1.32844 -0.00004 0.00261 0.00021 0.00282 -1.32562 D77 2.88039 -0.00001 0.00283 0.00019 0.00302 2.88341 D78 3.10822 0.00003 -0.00120 0.00152 0.00032 3.10854 D79 1.10702 -0.00001 -0.00107 0.00125 0.00019 1.10721 D80 -1.05084 0.00003 -0.00124 0.00196 0.00071 -1.05012 D81 -2.49813 0.00005 -0.00231 -0.00022 -0.00253 -2.50066 D82 0.80259 0.00002 -0.00198 -0.00097 -0.00294 0.79965 D83 -0.45412 0.00007 -0.00277 -0.00028 -0.00306 -0.45718 D84 2.84660 0.00003 -0.00244 -0.00103 -0.00347 2.84313 D85 1.63542 0.00000 -0.00256 -0.00050 -0.00306 1.63236 D86 -1.34704 -0.00003 -0.00222 -0.00125 -0.00347 -1.35051 D87 -0.34267 0.00007 -0.00503 -0.00157 -0.00660 -0.34928 D88 -2.48314 -0.00004 -0.00547 -0.00157 -0.00704 -2.49018 D89 1.72303 0.00003 -0.00556 -0.00145 -0.00702 1.71601 D90 -0.50429 -0.00014 -0.00133 -0.00300 -0.00433 -0.50863 D91 -2.80562 -0.00011 -0.00102 -0.00260 -0.00362 -2.80924 D92 1.37701 -0.00006 -0.00117 -0.00293 -0.00410 1.37291 D93 2.73197 -0.00002 -0.00060 0.00149 0.00090 2.73287 D94 -1.29139 0.00003 -0.00084 0.00144 0.00060 -1.29079 D95 0.83475 0.00001 -0.00070 0.00163 0.00093 0.83567 D96 -1.32302 -0.00002 0.00009 0.00106 0.00116 -1.32186 D97 2.64809 0.00017 -0.00085 0.00060 -0.00026 2.64783 D98 0.78808 -0.00007 -0.00012 0.00081 0.00070 0.78878 D99 2.17461 -0.00036 -0.01300 -0.00096 -0.01398 2.16064 D100 -0.14930 -0.00005 -0.01394 -0.00092 -0.01486 -0.16416 D101 -2.23187 -0.00011 -0.01347 -0.00062 -0.01408 -2.24596 D102 3.13365 0.00006 0.00044 0.00003 0.00047 3.13412 D103 -1.26736 0.00010 0.00058 0.00001 0.00060 -1.26676 D104 0.96818 0.00004 0.00047 -0.00026 0.00021 0.96840 D105 -1.25129 0.00002 0.00127 -0.00116 0.00011 -1.25118 D106 0.96726 -0.00004 0.00105 -0.00147 -0.00042 0.96684 D107 -3.13521 0.00017 0.00061 -0.00117 -0.00055 -3.13577 Item Value Threshold Converged? Maximum Force 0.000645 0.002500 YES RMS Force 0.000094 0.001667 YES Maximum Displacement 0.044406 0.010000 NO RMS Displacement 0.009125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364929 0.000000 3 C 7.055316 4.590493 0.000000 4 C 2.669010 2.122004 6.084495 0.000000 5 C 2.305855 3.517410 7.332371 1.410158 0.000000 6 C 2.226482 2.206652 5.283759 1.397457 2.383653 7 C 6.499551 4.139367 1.523841 5.656645 6.948031 8 C 5.939139 4.728040 2.568875 5.763574 6.893741 9 C 4.405940 3.786225 3.242261 4.403457 5.435758 10 C 4.423528 2.547917 3.404033 3.635662 4.883060 11 N 3.538986 4.281368 8.334993 2.418353 1.353291 12 N 1.337429 4.438323 7.743170 2.377894 1.347996 13 N 1.339018 3.528401 5.846868 2.442675 2.813619 14 N 4.029845 1.310836 5.731211 1.381497 2.555084 15 N 3.568244 1.388405 4.186924 2.206236 3.523656 16 O 6.440528 5.421692 3.754108 6.432829 7.537949 17 O 3.974345 4.639160 4.565988 4.745892 5.521671 18 O 11.057558 7.642762 6.222847 9.091701 10.106887 19 O 8.900521 6.019512 5.327387 7.082954 7.949708 20 O 7.919347 3.801302 3.670891 5.782427 7.096907 21 O 9.516073 5.682697 5.754565 7.214546 8.265831 22 O 6.595499 3.585172 3.029830 4.890524 6.003631 23 O 5.689237 2.786488 2.419624 4.465567 5.823285 24 O 7.841141 4.630238 1.448908 6.404774 7.715218 25 O 9.096321 5.626886 3.720655 7.274395 8.452307 26 P 9.547568 6.066178 5.179802 7.516285 8.555389 27 P 7.606067 4.069204 2.644701 5.799874 7.053156 28 H 1.087565 5.399167 7.703712 3.756333 3.269756 29 H 5.424989 1.080020 4.257962 3.176820 4.549848 30 H 7.873316 5.674258 1.093687 7.104665 8.314988 31 H 6.402849 4.317429 1.092927 5.534773 6.683470 32 H 7.419845 4.823673 2.146036 6.497235 7.827488 33 H 6.432593 5.564711 2.663131 6.474596 7.523956 34 H 4.286400 3.749531 3.011794 4.225636 5.193212 35 H 4.665262 3.080647 4.233575 4.051486 5.229316 36 H 3.835168 5.259826 9.173578 3.313739 2.036814 37 H 4.345202 4.086444 8.251923 2.622330 2.045951 38 H 7.398670 6.168202 3.879865 7.321179 8.462372 39 H 2.996956 4.348539 5.106887 4.051860 4.671335 40 H 11.200140 8.062900 6.321304 9.398361 10.364259 41 H 7.924559 5.178777 4.686528 6.173772 7.051224 42 H 8.425863 4.266597 4.545023 6.130210 7.366253 6 7 8 9 10 6 C 0.000000 7 C 4.687975 0.000000 8 C 4.541978 1.544365 0.000000 9 C 3.108696 2.390117 1.537637 0.000000 10 C 2.546856 2.344824 2.369821 1.547094 0.000000 11 N 3.647377 8.043779 8.128629 6.709501 6.048764 12 N 2.683825 7.294159 6.950748 5.421576 5.188282 13 N 1.345808 5.192816 4.634709 3.106740 3.116626 14 N 2.294488 5.392179 5.864637 4.739459 3.660512 15 N 1.379939 3.511265 3.688318 2.531409 1.463179 16 O 5.161906 2.446812 1.415717 2.390169 2.910655 17 O 3.350088 3.645000 2.432764 1.389575 2.492014 18 O 9.248204 7.436155 8.733936 8.928291 8.516529 19 O 7.312711 6.509849 7.579532 7.404796 7.090016 20 O 5.757133 4.031359 5.481094 5.556754 4.610302 21 O 7.576283 6.561744 7.932496 7.867329 7.075429 22 O 4.789865 3.914090 4.919619 4.638163 4.267106 23 O 3.649105 1.439341 2.387918 2.365753 1.419884 24 O 5.867310 2.426970 3.824672 4.392742 4.108938 25 O 7.168789 4.876338 6.206778 6.481635 6.082358 26 P 7.703506 6.270790 7.564594 7.601658 7.087373 27 P 5.601258 3.534084 4.869142 4.987667 4.459544 28 H 3.213861 7.127401 6.363735 4.871148 5.141609 29 H 3.231475 3.871795 4.781896 4.161402 2.824948 30 H 6.233681 2.167088 2.874051 3.861245 4.287385 31 H 4.776812 2.178080 2.819100 3.028719 3.370139 32 H 5.563056 1.096603 2.187857 3.296037 3.086269 33 H 5.248705 2.213355 1.099771 2.191215 3.341231 34 H 3.065206 2.702157 2.148982 1.104424 2.147448 35 H 2.974826 2.926498 2.783953 2.175648 1.097160 36 H 4.418711 8.910670 8.902889 7.440458 6.902352 37 H 3.995091 8.042502 8.316672 6.985965 6.181765 38 H 6.080190 2.704355 1.950118 3.238752 3.732228 39 H 2.680105 4.277145 3.264932 1.912173 2.668526 40 H 9.498619 7.649909 8.849073 9.054317 8.801614 41 H 6.357013 5.799127 6.785592 6.504260 6.215881 42 H 6.306639 5.003597 6.432811 6.422963 5.450282 11 12 13 14 15 11 N 0.000000 12 N 2.324986 0.000000 13 N 4.165980 2.410400 0.000000 14 N 3.065256 3.717177 3.588577 0.000000 15 N 4.624126 4.041522 2.459910 2.261486 0.000000 16 O 8.797865 7.522752 5.141205 6.570721 4.350144 17 O 6.865130 5.190257 2.797422 5.395984 3.259853 18 O 10.361806 11.044621 10.273128 8.117097 8.343021 19 O 8.202999 8.819608 8.265936 6.294485 6.653807 20 O 7.615527 8.062515 6.922580 4.683446 4.554621 21 O 8.414988 9.363809 8.773430 6.048731 6.665619 22 O 6.621912 6.769499 5.739482 4.220943 3.959087 23 O 6.851785 6.325417 4.419157 4.077350 2.326160 24 O 8.551996 8.343571 6.677478 5.746111 4.653581 25 O 8.971739 9.290201 8.147979 6.382573 6.121627 26 P 8.835735 9.516854 8.770392 6.527190 6.812244 27 P 7.690883 7.861778 6.601574 4.954341 4.494807 28 H 4.381480 2.057676 2.060009 5.116434 4.487787 29 H 5.193868 5.514722 4.513288 2.129202 2.149426 30 H 9.347869 8.640000 6.663427 6.810246 5.192078 31 H 7.676419 7.049627 5.289106 5.306177 3.871492 32 H 8.894860 8.213649 6.094830 6.122895 4.319352 33 H 8.767791 7.487201 5.200666 6.643187 4.523065 34 H 6.419841 5.204472 3.112815 4.575803 2.632972 35 H 6.390167 5.468851 3.397504 4.121567 2.097621 36 H 1.009098 2.505891 4.709900 4.062470 5.507509 37 H 1.008994 3.232924 4.764658 2.783475 4.721839 38 H 9.706405 8.476777 6.097357 7.369719 5.189735 39 H 6.023958 4.238934 1.880126 4.892842 2.975168 40 H 10.654742 11.224111 10.438650 8.528711 8.654174 41 H 7.385984 7.881058 7.284948 5.463702 5.739632 42 H 7.720428 8.427183 7.529718 4.929812 5.205824 16 17 18 19 20 16 O 0.000000 17 O 2.692152 0.000000 18 O 9.873151 10.281587 0.000000 19 O 8.856719 8.658625 2.503469 0.000000 20 O 6.317044 6.887176 4.564849 4.114084 0.000000 21 O 8.953125 9.189346 2.596268 2.658245 2.829805 22 O 6.165054 5.921139 4.548926 2.828026 2.649531 23 O 3.088704 3.610913 7.411204 6.292822 3.436963 24 O 4.839180 5.768811 5.065979 4.549162 2.506573 25 O 7.316145 7.858479 2.562293 2.547938 2.547297 26 P 8.709132 8.942995 1.591246 1.599576 3.228550 27 P 5.964239 6.363686 4.081943 3.238221 1.592515 28 H 6.778469 4.165848 11.944527 9.759075 8.883980 29 H 5.458270 5.194983 6.963886 5.628576 2.840889 30 H 3.949618 5.054480 6.495645 5.835700 4.508876 31 H 4.183790 4.321617 6.167525 4.870674 3.936108 32 H 2.536951 4.405675 7.672080 7.078837 4.192697 33 H 2.085508 2.871117 8.812003 7.668542 6.062140 34 H 3.322353 2.079249 8.324262 6.632599 5.391472 35 H 2.765088 2.642942 9.397943 8.081829 5.249663 36 H 9.572964 7.480502 11.123012 8.891191 8.571645 37 H 9.034166 7.320239 9.741696 7.665022 7.111766 38 H 0.969525 3.598957 9.956692 9.152659 6.568233 39 H 3.605737 0.987446 10.456068 8.665265 7.066995 40 H 10.050913 10.380983 0.972449 2.500208 5.191098 41 H 8.080100 7.729071 3.342088 0.989368 3.763840 42 H 7.294172 7.738810 4.062064 3.764919 0.989983 21 22 23 24 25 21 O 0.000000 22 O 3.566537 0.000000 23 O 6.063999 3.549885 0.000000 24 O 4.528781 2.627957 2.829141 0.000000 25 O 2.560357 2.559798 4.915409 2.518276 0.000000 26 P 1.481608 3.113820 6.054912 4.046573 1.649019 27 P 3.120939 1.489696 3.334582 1.585706 1.650212 28 H 10.509462 7.463637 6.461304 8.613109 9.959945 29 H 4.927324 3.280815 2.518213 4.006186 4.928309 30 H 6.415968 3.879541 3.371731 2.038586 4.122127 31 H 5.709073 2.499696 2.713295 2.086142 3.792985 32 H 6.831384 4.648925 2.056674 2.646987 5.135265 33 H 8.318501 5.191386 3.302496 4.071374 6.359291 34 H 7.408814 3.974636 2.713194 4.172397 5.988519 35 H 7.841984 5.277069 2.074028 4.886960 6.948494 36 H 9.250136 7.438824 7.766057 9.444861 9.818241 37 H 7.701984 6.285135 6.798666 8.298117 8.497586 38 H 9.203063 6.578102 3.620626 4.902323 7.417449 39 H 9.233339 5.968173 3.964325 6.218219 8.117890 40 H 3.410436 4.735555 7.744886 5.312457 2.907977 41 H 2.978132 1.981168 5.522159 4.080253 2.594035 42 H 1.974827 2.981177 4.362469 3.328337 2.575567 26 27 28 29 30 26 P 0.000000 27 P 2.762696 0.000000 28 H 10.464818 8.485642 0.000000 29 H 5.414446 3.401853 6.442991 0.000000 30 H 5.675472 3.413862 8.432141 5.342365 0.000000 31 H 5.047502 2.686430 7.038722 4.183777 1.787325 32 H 6.612243 3.947352 8.044504 4.386445 2.477584 33 H 7.761532 5.203650 6.750250 5.637883 2.600804 34 H 7.015322 4.578185 4.781418 4.173301 3.652798 35 H 7.971437 5.328658 5.314284 3.327673 5.032703 36 H 9.628381 8.578775 4.487186 6.188662 10.158838 37 H 8.230086 7.299495 5.265142 4.857443 9.294496 38 H 8.903668 6.202713 7.725456 6.079241 3.844741 39 H 9.053455 6.588257 3.193690 5.078240 5.711080 40 H 2.162223 4.439093 12.034612 7.467981 6.488736 41 H 2.136780 2.756059 8.776973 4.887163 5.295322 42 H 2.733243 2.132327 9.426466 3.330166 5.348595 31 32 33 34 35 31 H 0.000000 32 H 3.069442 0.000000 33 H 2.799461 2.804579 0.000000 34 H 2.442251 3.760715 2.414094 0.000000 35 H 4.361578 3.369606 3.843159 3.049608 0.000000 36 H 8.459059 9.793511 9.487849 7.112327 7.236130 37 H 7.630952 8.850469 8.984442 6.670589 6.569116 38 H 4.485341 2.464046 2.301609 4.056511 3.603162 39 H 4.714645 5.111676 3.725144 2.304803 2.848182 40 H 6.177147 7.947924 8.811000 8.371263 9.737429 41 H 4.117977 6.466463 6.903819 5.709049 7.230291 42 H 4.706059 5.178744 6.989683 6.183244 6.093380 36 37 38 39 40 36 H 0.000000 37 H 1.742530 0.000000 38 H 10.497982 9.903380 0.000000 39 H 6.585614 6.554393 4.540431 0.000000 40 H 11.371481 10.087523 10.122101 10.565191 0.000000 41 H 8.085968 6.913529 8.442041 7.702483 3.366604 42 H 8.656833 7.107740 7.557758 7.846870 4.795644 41 42 41 H 0.000000 42 H 3.585933 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.933802 -1.325389 -1.045298 2 6 0 1.274212 -0.974201 1.307715 3 6 0 -0.974885 2.510747 -0.659344 4 6 0 2.847857 -2.095675 0.430882 5 6 0 3.766757 -3.049264 -0.053720 6 6 0 3.102920 -0.764473 0.090689 7 6 0 0.160556 2.879815 0.287574 8 6 0 1.416535 3.420542 -0.430198 9 6 0 2.245698 2.138987 -0.615765 10 6 0 1.939217 1.413075 0.715633 11 7 0 3.647753 -4.368478 0.223601 12 7 0 4.810139 -2.634206 -0.799490 13 7 0 4.138691 -0.324226 -0.647255 14 7 0 1.699541 -2.208571 1.190591 15 7 0 2.071341 -0.042900 0.655849 16 8 0 2.150299 4.299160 0.402794 17 8 0 3.585179 2.408957 -0.868400 18 8 0 -6.112115 -1.001043 -0.655262 19 8 0 -3.936585 -1.819693 -1.584908 20 8 0 -2.358130 0.071824 1.709987 21 8 0 -4.336079 -1.838868 1.043077 22 8 0 -1.597977 -0.452122 -0.773491 23 8 0 0.581983 1.708478 1.010120 24 8 0 -2.084647 1.976750 0.103944 25 8 0 -3.971612 0.345387 -0.242078 26 15 0 -4.580788 -1.186821 -0.264636 27 15 0 -2.371694 0.418098 0.155633 28 1 0 5.790883 -1.037582 -1.649761 29 1 0 0.383273 -0.663180 1.833011 30 1 0 -1.362279 3.400546 -1.163661 31 1 0 -0.656272 1.776137 -1.403201 32 1 0 -0.210742 3.606211 1.020393 33 1 0 1.181750 3.887684 -1.397747 34 1 0 1.775214 1.547792 -1.421300 35 1 0 2.593831 1.802477 1.505321 36 1 0 4.253151 -5.016597 -0.257765 37 1 0 2.800978 -4.708025 0.654588 38 1 0 1.652236 5.127022 0.483766 39 1 0 4.029058 1.529785 -0.939654 40 1 0 -6.242239 -0.853002 -1.607527 41 1 0 -2.966037 -1.627799 -1.592773 42 1 0 -2.946357 -0.707584 1.873021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2386756 0.1048003 0.0792010 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3163.8888944533 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96077751 A.U. after 10 cycles Convg = 0.4338D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000437162 RMS 0.000065205 Step number 55 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 4.49D-02 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00210 0.00319 0.00362 0.00494 0.00552 Eigenvalues --- 0.00710 0.00783 0.01223 0.01462 0.01922 Eigenvalues --- 0.02106 0.02189 0.02234 0.02369 0.02384 Eigenvalues --- 0.02636 0.02813 0.02876 0.02919 0.03034 Eigenvalues --- 0.03267 0.03718 0.04242 0.04486 0.05050 Eigenvalues --- 0.05166 0.05363 0.05547 0.05561 0.05601 Eigenvalues --- 0.05930 0.06154 0.06413 0.06757 0.06863 Eigenvalues --- 0.07382 0.07686 0.08168 0.09752 0.10614 Eigenvalues --- 0.11900 0.13419 0.13706 0.14210 0.14473 Eigenvalues --- 0.14826 0.15402 0.15863 0.15983 0.15999 Eigenvalues --- 0.16001 0.16033 0.16123 0.16288 0.16425 Eigenvalues --- 0.16516 0.17411 0.17737 0.18626 0.19242 Eigenvalues --- 0.20004 0.20625 0.22530 0.22809 0.23708 Eigenvalues --- 0.23912 0.24243 0.24602 0.25023 0.25028 Eigenvalues --- 0.25624 0.25718 0.26368 0.26717 0.27208 Eigenvalues --- 0.28438 0.29184 0.30717 0.33993 0.34054 Eigenvalues --- 0.34186 0.34279 0.34307 0.34327 0.36848 Eigenvalues --- 0.39131 0.39350 0.40210 0.41047 0.42680 Eigenvalues --- 0.43293 0.44186 0.44597 0.45511 0.48068 Eigenvalues --- 0.50138 0.50535 0.51054 0.51195 0.51979 Eigenvalues --- 0.52354 0.53167 0.54363 0.54551 0.55612 Eigenvalues --- 0.57597 0.61139 0.62278 0.63993 0.65249 Eigenvalues --- 0.73338 0.75744 0.77594 0.81260 0.91624 Eigenvalues --- 0.94595 0.98693 0.99448 1.01019 1.01689 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.23389 -0.09383 -0.20898 -0.07663 0.12760 DIIS coeff's: 0.03554 0.03945 -0.04068 -0.12182 0.06464 DIIS coeff's: 0.01858 0.02223 Cosine: 0.957 > 0.500 Length: 1.024 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01684536 RMS(Int)= 0.00004611 Iteration 2 RMS(Cart)= 0.00015774 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52737 -0.00002 -0.00002 -0.00001 -0.00003 2.52734 R2 2.53038 -0.00000 -0.00002 0.00001 -0.00001 2.53037 R3 2.05520 0.00000 0.00005 -0.00002 0.00003 2.05523 R4 2.47712 -0.00002 -0.00006 0.00001 -0.00006 2.47707 R5 2.62370 0.00006 0.00015 0.00009 0.00025 2.62395 R6 2.04094 -0.00000 -0.00002 -0.00003 -0.00006 2.04088 R7 2.87964 -0.00012 -0.00001 -0.00004 -0.00005 2.87959 R8 2.73804 -0.00008 -0.00012 -0.00003 -0.00015 2.73789 R9 2.06677 0.00001 -0.00018 0.00007 -0.00010 2.06667 R10 2.06533 -0.00002 0.00003 0.00002 0.00005 2.06538 R11 2.66481 0.00001 -0.00005 0.00001 -0.00004 2.66477 R12 2.64081 0.00002 -0.00002 0.00000 -0.00002 2.64080 R13 2.61065 -0.00003 0.00003 -0.00001 0.00002 2.61067 R14 2.55735 -0.00005 0.00009 -0.00006 0.00003 2.55738 R15 2.54734 0.00000 -0.00001 0.00003 0.00002 2.54736 R16 2.54321 0.00000 -0.00001 0.00001 0.00000 2.54321 R17 2.60771 0.00000 0.00007 -0.00001 0.00006 2.60776 R18 2.91843 0.00004 0.00009 0.00010 0.00019 2.91862 R19 2.71996 -0.00003 0.00003 -0.00013 -0.00010 2.71986 R20 2.07228 0.00002 0.00010 0.00001 0.00011 2.07239 R21 2.90571 -0.00002 0.00020 -0.00015 0.00006 2.90577 R22 2.67532 0.00000 0.00004 -0.00002 0.00002 2.67534 R23 2.07827 -0.00000 0.00000 0.00002 0.00002 2.07829 R24 2.92358 0.00008 -0.00010 0.00009 -0.00001 2.92358 R25 2.62592 -0.00008 -0.00012 -0.00006 -0.00019 2.62573 R26 2.08706 0.00003 0.00003 0.00003 0.00006 2.08712 R27 2.76501 0.00007 -0.00021 0.00004 -0.00017 2.76484 R28 2.68319 -0.00011 0.00014 -0.00005 0.00010 2.68329 R29 2.07333 -0.00001 0.00005 0.00000 0.00006 2.07339 R30 1.90692 -0.00001 0.00005 -0.00002 0.00003 1.90695 R31 1.90672 -0.00001 0.00005 -0.00003 0.00002 1.90674 R32 1.83214 -0.00001 -0.00000 -0.00001 -0.00002 1.83212 R33 1.86600 0.00001 0.00001 0.00003 0.00004 1.86605 R34 3.00702 -0.00001 0.00000 -0.00007 -0.00007 3.00695 R35 1.83766 -0.00004 0.00002 -0.00003 -0.00001 1.83765 R36 3.02276 -0.00002 0.00010 -0.00011 -0.00001 3.02275 R37 1.86963 0.00018 -0.00003 0.00023 0.00019 1.86983 R38 3.00942 0.00000 0.00046 0.00004 0.00049 3.00991 R39 1.87080 -0.00000 0.00010 0.00010 0.00019 1.87099 R40 2.79983 0.00002 0.00000 0.00004 0.00005 2.79988 R41 2.81512 0.00005 -0.00000 0.00003 0.00003 2.81515 R42 2.99655 0.00003 0.00024 0.00008 0.00032 2.99687 R43 3.11619 0.00004 -0.00007 -0.00002 -0.00009 3.11610 R44 3.11845 -0.00012 -0.00012 -0.00004 -0.00015 3.11829 A1 2.24228 0.00001 0.00001 -0.00003 -0.00002 2.24226 A2 2.01971 -0.00000 0.00002 0.00001 0.00003 2.01975 A3 2.02118 -0.00001 -0.00003 0.00001 -0.00001 2.02117 A4 1.98603 0.00002 -0.00003 0.00002 -0.00001 1.98601 A5 2.19235 -0.00002 -0.00001 0.00002 0.00001 2.19236 A6 2.10460 0.00000 0.00002 -0.00005 -0.00003 2.10457 A7 1.90987 -0.00044 0.00088 0.00002 0.00090 1.91077 A8 1.93202 0.00016 -0.00027 -0.00001 -0.00028 1.93174 A9 1.94820 0.00005 0.00039 0.00017 0.00057 1.94877 A10 1.84571 0.00017 -0.00111 -0.00001 -0.00112 1.84459 A11 1.91146 0.00011 -0.00013 0.00009 -0.00003 1.91143 A12 1.91374 -0.00005 0.00015 -0.00027 -0.00012 1.91362 A13 2.02815 0.00000 -0.00001 0.00003 0.00002 2.02817 A14 2.31225 -0.00003 -0.00004 -0.00002 -0.00006 2.31219 A15 1.94274 0.00002 0.00004 -0.00000 0.00004 1.94278 A16 2.13114 0.00000 -0.00003 0.00003 0.00000 2.13114 A17 2.07863 0.00000 0.00005 -0.00001 0.00004 2.07867 A18 2.07327 -0.00001 -0.00003 -0.00002 -0.00005 2.07322 A19 2.19638 -0.00003 -0.00004 -0.00004 -0.00008 2.19630 A20 1.83586 -0.00000 -0.00003 0.00005 0.00001 1.83587 A21 2.25087 0.00003 0.00007 -0.00001 0.00007 2.25094 A22 1.98446 0.00014 0.00028 0.00009 0.00038 1.98484 A23 1.91029 -0.00013 -0.00018 -0.00024 -0.00042 1.90987 A24 1.90012 -0.00002 -0.00018 0.00008 -0.00011 1.90001 A25 1.85473 0.00002 0.00032 0.00008 0.00039 1.85512 A26 1.93267 -0.00004 -0.00040 -0.00020 -0.00059 1.93207 A27 1.87836 0.00002 0.00016 0.00020 0.00036 1.87872 A28 1.77503 -0.00005 0.00031 -0.00004 0.00026 1.77530 A29 1.94480 -0.00000 -0.00006 0.00013 0.00007 1.94487 A30 1.96491 0.00003 -0.00002 0.00002 0.00001 1.96492 A31 1.88470 0.00002 0.00006 -0.00011 -0.00005 1.88466 A32 1.94225 -0.00001 -0.00022 -0.00003 -0.00025 1.94200 A33 1.94409 -0.00000 -0.00004 0.00001 -0.00003 1.94406 A34 1.75217 0.00004 0.00003 0.00011 0.00013 1.75231 A35 1.96040 -0.00001 -0.00005 -0.00018 -0.00023 1.96017 A36 1.88016 -0.00005 -0.00008 -0.00011 -0.00018 1.87998 A37 2.02481 0.00001 0.00012 -0.00012 -0.00000 2.02481 A38 1.86724 -0.00002 -0.00006 0.00002 -0.00004 1.86720 A39 1.96279 0.00003 0.00002 0.00026 0.00028 1.96308 A40 1.99747 0.00010 0.00061 0.00003 0.00064 1.99811 A41 1.84443 -0.00002 -0.00040 -0.00006 -0.00047 1.84395 A42 1.91206 -0.00001 -0.00007 0.00005 -0.00002 1.91204 A43 1.87739 -0.00008 -0.00007 -0.00006 -0.00012 1.87727 A44 1.90573 0.00000 -0.00005 0.00003 -0.00002 1.90571 A45 1.92538 0.00001 -0.00004 0.00000 -0.00003 1.92535 A46 2.06643 -0.00000 -0.00016 0.00006 -0.00010 2.06634 A47 2.08217 0.00000 -0.00020 0.00011 -0.00009 2.08208 A48 2.08416 0.00001 -0.00016 0.00011 -0.00005 2.08410 A49 2.06527 -0.00001 -0.00005 0.00001 -0.00004 2.06523 A50 1.95564 0.00002 0.00003 0.00005 0.00008 1.95572 A51 1.81511 -0.00001 0.00003 -0.00001 0.00002 1.81513 A52 1.84495 -0.00003 -0.00000 -0.00006 -0.00006 1.84489 A53 2.20986 -0.00007 -0.00017 0.00005 -0.00012 2.20974 A54 2.22002 0.00010 0.00014 0.00002 0.00016 2.22018 A55 1.88895 -0.00001 -0.00004 -0.00010 -0.00014 1.88882 A56 1.84778 0.00000 0.00009 -0.00012 -0.00003 1.84775 A57 1.96810 -0.00002 0.00010 -0.00005 0.00005 1.96815 A58 1.90170 -0.00005 0.00016 -0.00036 -0.00019 1.90150 A59 1.90378 0.00001 -0.00013 0.00001 -0.00012 1.90366 A60 1.92311 0.00004 -0.00008 0.00003 -0.00007 1.92303 A61 2.11541 -0.00031 -0.00051 -0.00025 -0.00076 2.11465 A62 1.98493 -0.00009 0.00005 -0.00006 -0.00002 1.98491 A63 1.80405 -0.00001 -0.00002 0.00014 0.00012 1.80416 A64 2.01197 0.00003 0.00014 -0.00011 0.00003 2.01200 A65 1.82387 -0.00004 -0.00032 0.00001 -0.00030 1.82357 A66 2.08045 -0.00000 -0.00015 -0.00006 -0.00021 2.08024 A67 1.80302 0.00008 0.00031 0.00005 0.00036 1.80337 A68 1.91328 -0.00007 0.00003 -0.00001 0.00002 1.91330 A69 2.06839 -0.00009 -0.00069 -0.00025 -0.00094 2.06745 A70 1.81729 -0.00016 0.00120 0.00034 0.00154 1.81882 A71 1.80689 0.00012 -0.00003 0.00015 0.00012 1.80701 A72 2.04862 0.00004 0.00023 0.00006 0.00029 2.04891 A73 1.90445 -0.00001 0.00036 -0.00003 0.00032 1.90477 A74 1.78335 0.00015 -0.00121 -0.00026 -0.00147 1.78188 D1 -0.00444 0.00000 -0.00009 0.00007 -0.00002 -0.00447 D2 3.14032 -0.00000 -0.00012 0.00007 -0.00005 3.14027 D3 0.00025 0.00000 -0.00001 -0.00007 -0.00008 0.00017 D4 3.13867 0.00000 0.00002 -0.00007 -0.00005 3.13862 D5 0.00966 0.00006 0.00026 -0.00001 0.00025 0.00991 D6 3.12941 -0.00002 -0.00095 -0.00035 -0.00130 3.12811 D7 -0.01353 -0.00004 -0.00021 -0.00020 -0.00040 -0.01393 D8 -3.02396 -0.00008 0.00004 -0.00028 -0.00024 -3.02421 D9 -3.13450 0.00004 0.00093 0.00013 0.00106 -3.13343 D10 0.13826 -0.00000 0.00118 0.00004 0.00122 0.13948 D11 3.10991 -0.00009 -0.00435 0.00043 -0.00393 3.10598 D12 1.03904 -0.00012 -0.00483 0.00044 -0.00438 1.03466 D13 -1.00975 -0.00005 -0.00481 0.00030 -0.00451 -1.01426 D14 -1.14581 -0.00005 -0.00535 0.00043 -0.00492 -1.15073 D15 3.06650 -0.00008 -0.00582 0.00044 -0.00537 3.06113 D16 1.01772 -0.00001 -0.00580 0.00029 -0.00550 1.01221 D17 0.99120 0.00003 -0.00507 0.00019 -0.00488 0.98632 D18 -1.07968 0.00000 -0.00554 0.00020 -0.00533 -1.08501 D19 -3.12846 0.00007 -0.00552 0.00006 -0.00546 -3.13392 D20 -1.79631 0.00019 0.02261 0.00065 0.02326 -1.77305 D21 2.40530 0.00013 0.02311 0.00065 0.02376 2.42905 D22 0.34445 0.00004 0.02361 0.00093 0.02453 0.36898 D23 3.12088 0.00001 0.00002 -0.00020 -0.00017 3.12071 D24 -0.00175 0.00000 0.00019 -0.00016 0.00004 -0.00171 D25 -0.03212 -0.00001 -0.00019 0.00016 -0.00003 -0.03215 D26 3.12844 -0.00002 -0.00002 0.00020 0.00018 3.12862 D27 -0.00271 0.00000 -0.00032 0.00017 -0.00016 -0.00286 D28 3.12675 0.00001 -0.00008 -0.00005 -0.00012 3.12662 D29 -3.13527 0.00002 -0.00015 -0.00012 -0.00027 -3.13554 D30 -0.00582 0.00003 0.00009 -0.00033 -0.00024 -0.00605 D31 -3.13274 -0.00003 -0.00001 -0.00013 -0.00014 -3.13288 D32 -0.00213 -0.00006 -0.00021 0.00021 -0.00000 -0.00213 D33 2.98851 0.00001 -0.00086 0.00048 -0.00038 2.98813 D34 0.18443 -0.00002 0.00084 -0.00042 0.00041 0.18485 D35 -0.17199 0.00002 -0.00103 0.00044 -0.00059 -0.17258 D36 -2.97607 -0.00001 0.00067 -0.00046 0.00021 -2.97586 D37 0.00493 -0.00000 -0.00001 0.00005 0.00004 0.00498 D38 -3.11833 -0.00001 0.00015 0.00009 0.00024 -3.11808 D39 0.00342 -0.00000 0.00023 -0.00006 0.00017 0.00359 D40 -3.12311 -0.00002 -0.00008 0.00021 0.00013 -3.12298 D41 0.01093 0.00000 0.00006 0.00030 0.00036 0.01129 D42 3.02035 0.00003 -0.00022 0.00040 0.00017 3.02052 D43 3.13986 0.00002 0.00031 0.00008 0.00039 3.14026 D44 -0.13390 0.00004 0.00003 0.00017 0.00021 -0.13369 D45 -1.61924 0.00007 -0.00328 -0.00004 -0.00332 -1.62256 D46 2.65966 0.00006 -0.00348 0.00005 -0.00343 2.65623 D47 0.46088 0.00004 -0.00337 -0.00009 -0.00346 0.45742 D48 0.48321 -0.00000 -0.00311 -0.00023 -0.00334 0.47986 D49 -1.52108 -0.00000 -0.00332 -0.00014 -0.00346 -1.52454 D50 2.56333 -0.00003 -0.00320 -0.00028 -0.00348 2.55984 D51 2.51815 0.00001 -0.00295 -0.00005 -0.00300 2.51515 D52 0.51387 0.00001 -0.00315 0.00004 -0.00312 0.51075 D53 -1.68491 -0.00001 -0.00303 -0.00011 -0.00314 -1.68805 D54 2.06279 0.00008 0.00473 0.00023 0.00495 2.06774 D55 -0.08695 -0.00003 0.00429 0.00021 0.00450 -0.08245 D56 -2.15799 -0.00001 0.00450 0.00030 0.00480 -2.15319 D57 -0.65819 0.00004 0.00090 0.00018 0.00108 -0.65711 D58 -2.82014 0.00002 0.00076 0.00035 0.00111 -2.81903 D59 1.29206 0.00002 0.00082 0.00021 0.00103 1.29309 D60 1.39005 0.00003 0.00100 0.00027 0.00127 1.39131 D61 -0.77190 0.00000 0.00086 0.00043 0.00130 -0.77060 D62 -2.94289 0.00001 0.00092 0.00030 0.00122 -2.94167 D63 -2.75435 0.00003 0.00085 0.00019 0.00104 -2.75331 D64 1.36689 0.00001 0.00071 0.00036 0.00107 1.36796 D65 -0.80410 0.00002 0.00077 0.00022 0.00099 -0.80311 D66 -1.25818 -0.00003 0.00060 -0.00007 0.00053 -1.25765 D67 3.08970 0.00002 0.00023 -0.00003 0.00021 3.08991 D68 0.95204 0.00002 0.00050 0.00007 0.00057 0.95261 D69 2.69690 -0.00010 0.00154 -0.00013 0.00141 2.69830 D70 0.63461 -0.00004 0.00155 -0.00004 0.00151 0.63612 D71 -1.43954 -0.00003 0.00185 -0.00003 0.00182 -1.43772 D72 -1.46960 -0.00008 0.00156 -0.00034 0.00122 -1.46837 D73 2.75130 -0.00003 0.00157 -0.00024 0.00133 2.75263 D74 0.67715 -0.00002 0.00188 -0.00024 0.00164 0.67879 D75 0.73667 -0.00006 0.00163 -0.00007 0.00157 0.73823 D76 -1.32562 -0.00000 0.00164 0.00003 0.00167 -1.32395 D77 2.88341 0.00001 0.00195 0.00004 0.00198 2.88540 D78 3.10854 0.00005 -0.00073 0.00111 0.00038 3.10891 D79 1.10721 0.00001 -0.00082 0.00118 0.00037 1.10758 D80 -1.05012 0.00000 -0.00085 0.00104 0.00018 -1.04994 D81 -2.50066 0.00006 -0.00091 -0.00057 -0.00148 -2.50214 D82 0.79965 0.00003 -0.00059 -0.00067 -0.00126 0.79839 D83 -0.45718 0.00004 -0.00110 -0.00067 -0.00177 -0.45895 D84 2.84313 0.00001 -0.00078 -0.00077 -0.00155 2.84157 D85 1.63236 0.00001 -0.00121 -0.00068 -0.00189 1.63047 D86 -1.35051 -0.00003 -0.00089 -0.00078 -0.00167 -1.35219 D87 -0.34928 0.00006 -0.00370 -0.00007 -0.00377 -0.35305 D88 -2.49018 0.00000 -0.00416 -0.00004 -0.00420 -2.49437 D89 1.71601 0.00004 -0.00404 -0.00005 -0.00408 1.71193 D90 -0.50863 -0.00011 -0.00261 -0.00174 -0.00435 -0.51298 D91 -2.80924 -0.00013 -0.00250 -0.00170 -0.00419 -2.81343 D92 1.37291 -0.00004 -0.00239 -0.00163 -0.00402 1.36889 D93 2.73287 -0.00003 0.00071 -0.00001 0.00071 2.73358 D94 -1.29079 0.00001 0.00078 -0.00008 0.00070 -1.29009 D95 0.83567 -0.00001 0.00097 -0.00009 0.00088 0.83655 D96 -1.32186 -0.00006 0.00129 -0.00051 0.00078 -1.32108 D97 2.64783 0.00012 0.00038 -0.00071 -0.00033 2.64750 D98 0.78878 -0.00003 0.00131 -0.00059 0.00072 0.78950 D99 2.16064 -0.00022 -0.02109 -0.00052 -0.02161 2.13903 D100 -0.16416 0.00003 -0.02144 -0.00054 -0.02199 -0.18615 D101 -2.24596 -0.00008 -0.02114 -0.00035 -0.02150 -2.26746 D102 3.13412 0.00002 0.00018 0.00022 0.00040 3.13452 D103 -1.26676 0.00003 0.00016 0.00039 0.00055 -1.26622 D104 0.96840 0.00004 0.00018 0.00035 0.00054 0.96893 D105 -1.25118 0.00001 0.00030 -0.00021 0.00009 -1.25110 D106 0.96684 -0.00002 -0.00035 -0.00044 -0.00079 0.96605 D107 -3.13577 0.00010 -0.00059 -0.00053 -0.00112 -3.13689 Item Value Threshold Converged? Maximum Force 0.000437 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.070969 0.010000 NO RMS Displacement 0.016815 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.365025 0.000000 3 C 7.060837 4.596311 0.000000 4 C 2.669004 2.122005 6.090835 0.000000 5 C 2.305819 3.517378 7.338960 1.410137 0.000000 6 C 2.226535 2.206727 5.289230 1.397449 2.383643 7 C 6.500543 4.141241 1.523812 5.658219 6.949562 8 C 5.939386 4.729238 2.569255 5.764339 6.894396 9 C 4.406212 3.787045 3.245042 4.404009 5.436247 10 C 4.423735 2.547875 3.406116 3.635645 4.883074 11 N 3.538950 4.281302 8.342036 2.418351 1.353308 12 N 1.337413 4.438382 7.749434 2.377916 1.348007 13 N 1.339013 3.528501 5.851840 2.442619 2.813535 14 N 4.029867 1.310807 5.737686 1.381507 2.555042 15 N 3.568332 1.388535 4.191731 2.206265 3.523673 16 O 6.440186 5.422896 3.753643 6.433263 7.538100 17 O 3.974234 4.639174 4.568444 4.745717 5.521498 18 O 11.035244 7.599732 6.231885 9.053460 10.069925 19 O 8.879435 5.980708 5.336107 7.047835 7.916140 20 O 7.885883 3.762708 3.662733 5.749536 7.066891 21 O 9.475290 5.626849 5.755282 7.163249 8.216622 22 O 6.580654 3.565757 3.031472 4.873813 5.988963 23 O 5.688990 2.786634 2.419199 4.465353 5.822990 24 O 7.842714 4.632243 1.448828 6.406845 7.717423 25 O 9.081864 5.597488 3.727864 7.250281 8.430101 26 P 9.521024 6.021928 5.185808 7.477000 8.517997 27 P 7.590179 4.047172 2.644219 5.781718 7.036929 28 H 1.087583 5.399278 7.708800 3.756347 3.269762 29 H 5.425048 1.079989 4.262592 3.176787 4.549773 30 H 7.882227 5.680292 1.093632 7.112851 8.324105 31 H 6.412437 4.329591 1.092952 5.547127 6.695761 32 H 7.419106 4.824138 2.145976 6.497211 7.827386 33 H 6.432744 5.565814 2.662879 6.475284 7.524565 34 H 4.287397 3.751377 3.015997 4.227307 5.194800 35 H 4.666671 3.079894 4.233517 4.051773 5.229921 36 H 3.835075 5.259733 9.180606 3.313691 2.036785 37 H 4.345137 4.086310 8.259018 2.622284 2.045922 38 H 7.398362 6.169376 3.877952 7.321624 8.462559 39 H 2.996767 4.348456 5.110122 4.051565 4.671038 40 H 11.184809 8.024583 6.330865 9.365573 10.333033 41 H 7.905107 5.144546 4.694286 6.142837 7.022151 42 H 8.384198 4.214958 4.539149 6.085120 7.324340 6 7 8 9 10 6 C 0.000000 7 C 4.689142 0.000000 8 C 4.542489 1.544467 0.000000 9 C 3.109105 2.390477 1.537668 0.000000 10 C 2.546903 2.344763 2.369973 1.547091 0.000000 11 N 3.647380 8.045540 8.129448 6.710090 6.048757 12 N 2.683883 7.295473 6.951214 5.421982 5.188430 13 N 1.345809 5.193660 4.634932 3.106988 3.116840 14 N 2.294521 5.394095 5.865740 4.740206 3.660460 15 N 1.379969 3.512421 3.688971 2.531852 1.463089 16 O 5.162164 2.446966 1.415728 2.390164 2.911660 17 O 3.349885 3.644926 2.432528 1.389477 2.491930 18 O 9.219150 7.431839 8.736025 8.922200 8.493205 19 O 7.285534 6.505240 7.579177 7.397499 7.068389 20 O 5.720738 4.004679 5.452586 5.523898 4.568413 21 O 7.530717 6.543393 7.914637 7.841320 7.034637 22 O 4.772127 3.904762 4.909488 4.624410 4.247946 23 O 3.648882 1.439288 2.388312 2.365369 1.419936 24 O 5.868771 2.427656 3.825336 4.393335 4.108483 25 O 7.149201 4.871910 6.206782 6.475936 6.064238 26 P 7.671116 6.261631 7.559141 7.588726 7.059453 27 P 5.582414 3.521859 4.857799 4.972958 4.437743 28 H 3.213911 7.128147 6.363744 4.871260 5.141837 29 H 3.231510 3.873532 4.783085 4.162060 2.824914 30 H 6.241248 2.166819 2.876483 3.866842 4.290192 31 H 4.787461 2.178478 2.817989 3.032517 3.375841 32 H 5.562533 1.096660 2.187561 3.295314 3.084666 33 H 5.249085 2.213459 1.099783 2.191069 3.341084 34 H 3.066541 2.702989 2.148896 1.104457 2.147437 35 H 2.975512 2.924521 2.783095 2.175652 1.097190 36 H 4.418667 8.912340 8.903591 7.440946 6.902319 37 H 3.995041 8.044377 8.317596 6.986571 6.181659 38 H 6.080431 2.704156 1.950029 3.238699 3.732959 39 H 2.679814 4.277306 3.264781 1.912084 2.668585 40 H 9.475471 7.648441 8.855904 9.053728 8.783478 41 H 6.332153 5.794085 6.783391 6.495973 6.195537 42 H 6.261210 4.977632 6.404678 6.388298 5.403911 11 12 13 14 15 11 N 0.000000 12 N 2.324975 0.000000 13 N 4.165909 2.410371 0.000000 14 N 3.065193 3.717191 3.588583 0.000000 15 N 4.624153 4.041608 2.459976 2.261561 0.000000 16 O 8.798124 7.522606 5.141007 6.571637 4.350909 17 O 6.864984 5.190146 2.797280 5.395904 3.259679 18 O 10.318440 11.015555 10.252197 8.069773 8.312123 19 O 8.164625 8.792963 8.245849 6.251626 6.625230 20 O 7.589446 8.031457 6.886913 4.651287 4.514842 21 O 8.363329 9.319516 8.733231 5.990556 6.618960 22 O 6.608980 6.755316 5.723331 4.203892 3.939405 23 O 6.851526 6.325147 4.418960 4.077316 2.326027 24 O 8.554589 8.345569 6.678725 5.748505 4.654650 25 O 8.947083 9.272476 8.133645 6.352739 6.099574 26 P 8.794416 9.485579 8.744569 6.480267 6.778053 27 P 7.675890 7.846268 6.584484 4.935143 4.473432 28 H 4.381486 2.057695 2.060011 5.116473 4.487869 29 H 5.193759 5.514734 4.513367 2.129153 2.149502 30 H 9.357313 8.649465 6.671389 6.817577 5.197920 31 H 7.689497 7.060749 5.298005 5.319216 3.881657 32 H 8.895048 8.213260 6.093947 6.123405 4.318918 33 H 8.768617 7.487602 5.200769 6.644241 4.523511 34 H 6.421634 5.205804 3.113723 4.577719 2.634169 35 H 6.390545 5.469969 3.398886 4.121189 2.097550 36 H 1.009113 2.505817 4.709778 4.062379 5.507486 37 H 1.009005 3.232887 4.764552 2.783363 4.721804 38 H 9.706717 8.476671 6.097176 7.370651 5.190414 39 H 6.023679 4.238717 1.879899 4.892636 2.974961 40 H 10.616596 11.201550 10.424448 8.486184 8.628504 41 H 7.353939 7.857499 7.266000 5.426645 5.713448 42 H 7.681036 8.386149 7.486768 4.882235 5.157850 16 17 18 19 20 16 O 0.000000 17 O 2.691249 0.000000 18 O 9.871291 10.276312 0.000000 19 O 8.853037 8.651876 2.503551 0.000000 20 O 6.283897 6.851783 4.564995 4.113928 0.000000 21 O 8.929255 9.160685 2.596279 2.658101 2.830009 22 O 6.153703 5.907248 4.548665 2.827910 2.649029 23 O 3.091221 3.610775 7.386384 6.270032 3.396206 24 O 4.840114 5.769303 5.064020 4.548116 2.508412 25 O 7.313272 7.853280 2.561924 2.548257 2.547555 26 P 8.699473 8.929724 1.591208 1.599571 3.228651 27 P 5.951013 6.348702 4.081574 3.238151 1.592776 28 H 6.777798 4.165733 11.927227 9.742334 8.850719 29 H 5.459933 5.195002 6.914940 5.585688 2.798381 30 H 3.949098 5.060086 6.519070 5.857374 4.505113 31 H 4.182705 4.324934 6.179318 4.883275 3.934073 32 H 2.535744 4.404032 7.668529 7.075216 4.167260 33 H 2.085508 2.871166 8.825949 7.677528 6.040553 34 H 3.322192 2.079382 8.323716 6.630175 5.366010 35 H 2.765052 2.643375 9.369218 8.056567 5.202043 36 H 9.573075 7.480340 11.081969 8.855151 8.547019 37 H 9.034639 7.320084 9.692495 7.621680 7.088556 38 H 0.969516 3.598235 9.959580 9.152688 6.538587 39 H 3.605169 0.987469 10.446072 8.654445 7.030843 40 H 10.054565 10.382611 0.972444 2.501559 5.189967 41 H 8.075052 7.721074 3.342278 0.989471 3.763273 42 H 7.260153 7.700717 4.062633 3.764474 0.990086 21 22 23 24 25 21 O 0.000000 22 O 3.566451 0.000000 23 O 6.026248 3.530198 0.000000 24 O 4.528825 2.628349 2.827099 0.000000 25 O 2.560352 2.560034 4.894770 2.516848 0.000000 26 P 1.481632 3.113645 6.026608 4.045497 1.648971 27 P 3.121160 1.489711 3.310778 1.585874 1.650130 28 H 10.471786 7.449641 6.461035 8.614496 9.948490 29 H 4.866967 3.260731 2.518492 4.007548 4.893526 30 H 6.426939 3.887377 3.371052 2.037638 4.140218 31 H 5.715289 2.505826 2.715681 2.086069 3.802627 32 H 6.813737 4.641821 2.056933 2.649857 5.131970 33 H 8.311000 5.184779 3.302010 4.071988 6.367614 34 H 7.390561 3.963563 2.711884 4.173454 5.987103 35 H 7.793972 5.256874 2.074074 4.884936 6.926559 36 H 9.201409 7.426848 7.765662 9.447375 9.795356 37 H 7.647664 6.272795 6.798335 8.300800 8.470107 38 H 9.184071 6.568641 3.622916 4.903056 7.417777 39 H 9.200729 5.953089 3.964092 6.218769 8.109782 40 H 3.410945 4.734610 7.723454 5.307688 2.905671 41 H 2.977588 1.981041 5.500915 4.079839 2.594699 42 H 1.975031 2.980221 4.319675 3.329845 2.576127 26 27 28 29 30 26 P 0.000000 27 P 2.762573 0.000000 28 H 10.442168 8.470646 0.000000 29 H 5.364935 3.377136 6.443067 0.000000 30 H 5.693773 3.419428 8.441060 5.346224 0.000000 31 H 5.057494 2.689972 7.047076 4.194378 1.787224 32 H 6.604039 3.937294 8.043526 4.387264 2.475220 33 H 7.766248 5.197224 6.750152 5.638848 2.604704 34 H 7.008241 4.567370 4.782061 4.174588 3.661107 35 H 7.938400 5.304312 5.315905 3.326751 5.032524 36 H 9.589542 8.564817 4.487143 6.188500 10.168704 37 H 8.184678 7.284881 5.265120 4.857239 9.303594 38 H 8.898285 6.191678 7.724823 6.080868 3.841738 39 H 9.036207 6.572251 3.193545 5.078169 5.717597 40 H 2.162220 4.437110 12.024880 7.423213 6.513523 41 H 2.136712 2.756078 8.761079 4.849960 5.314430 42 H 2.733476 2.132551 9.385981 3.273177 5.349067 31 32 33 34 35 31 H 0.000000 32 H 3.069733 0.000000 33 H 2.794767 2.805458 0.000000 34 H 2.447395 3.761137 2.413419 0.000000 35 H 4.365585 3.364979 3.842440 3.049807 0.000000 36 H 8.471804 9.793646 9.488536 7.113927 7.236683 37 H 7.644360 8.850941 8.985371 6.672413 6.569171 38 H 4.482081 2.463055 2.301678 4.056268 3.602638 39 H 4.719720 5.110223 3.725008 2.304885 2.849388 40 H 6.189009 7.946988 8.829718 8.375521 9.714816 41 H 4.130009 6.462592 6.909280 5.705060 7.207187 42 H 4.706181 5.153797 6.970037 6.156724 6.039864 36 37 38 39 40 36 H 0.000000 37 H 1.742526 0.000000 38 H 10.498152 9.903914 0.000000 39 H 6.585309 6.554084 4.539945 0.000000 40 H 11.335697 10.042831 10.130013 10.562254 0.000000 41 H 8.056089 6.877903 8.440121 7.691033 3.367632 42 H 8.619764 7.069954 7.528159 7.806580 4.795395 41 42 41 H 0.000000 42 H 3.584781 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.925981 -1.333424 -1.032660 2 6 0 1.252234 -0.977325 1.297623 3 6 0 -0.974119 2.528451 -0.671885 4 6 0 2.827951 -2.101198 0.427606 5 6 0 3.746957 -3.056317 -0.053708 6 6 0 3.089406 -0.769859 0.092883 7 6 0 0.158830 2.885801 0.282437 8 6 0 1.421622 3.423421 -0.425870 9 6 0 2.246896 2.139150 -0.610240 10 6 0 1.928080 1.409481 0.716195 11 7 0 3.622090 -4.375918 0.219245 12 7 0 4.796535 -2.642523 -0.791464 13 7 0 4.131468 -0.330881 -0.636916 14 7 0 1.674436 -2.212654 1.179632 15 7 0 2.056339 -0.046616 0.653244 16 8 0 2.153785 4.296629 0.414209 17 8 0 3.589089 2.404852 -0.852243 18 8 0 -6.097605 -1.019069 -0.634747 19 8 0 -3.923052 -1.825615 -1.577387 20 8 0 -2.333749 0.089470 1.698429 21 8 0 -4.303053 -1.837888 1.053383 22 8 0 -1.588858 -0.437747 -0.788443 23 8 0 0.569309 1.707951 1.000578 24 8 0 -2.089132 1.991495 0.081458 25 8 0 -3.964475 0.344406 -0.242132 26 15 0 -4.562168 -1.192378 -0.254826 27 15 0 -2.362195 0.430514 0.142853 28 1 0 5.787939 -1.046593 -1.630651 29 1 0 0.358354 -0.665135 1.817133 30 1 0 -1.357158 3.423994 -1.169194 31 1 0 -0.655305 1.799840 -1.421570 32 1 0 -0.211807 3.610727 1.017130 33 1 0 1.194894 3.894285 -1.393550 34 1 0 1.779603 1.552931 -1.421295 35 1 0 2.577374 1.794611 1.512385 36 1 0 4.228368 -5.024578 -0.260312 37 1 0 2.771339 -4.713961 0.643556 38 1 0 1.658332 5.126088 0.494732 39 1 0 4.030008 1.524202 -0.923953 40 1 0 -6.235586 -0.871724 -1.586009 41 1 0 -2.953797 -1.627209 -1.592586 42 1 0 -2.914290 -0.694323 1.868457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382735 0.1055803 0.0795196 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3166.9616572287 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96078533 A.U. after 10 cycles Convg = 0.7570D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000219252 RMS 0.000028552 Step number 56 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 6.07D-02 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00238 0.00309 0.00357 0.00486 0.00551 Eigenvalues --- 0.00695 0.00788 0.01231 0.01462 0.01923 Eigenvalues --- 0.02105 0.02189 0.02234 0.02363 0.02382 Eigenvalues --- 0.02653 0.02818 0.02861 0.02908 0.03036 Eigenvalues --- 0.03247 0.03720 0.04235 0.04480 0.05033 Eigenvalues --- 0.05165 0.05345 0.05536 0.05566 0.05593 Eigenvalues --- 0.05915 0.06133 0.06366 0.06769 0.06879 Eigenvalues --- 0.07377 0.07668 0.08030 0.09754 0.10627 Eigenvalues --- 0.11923 0.13076 0.13721 0.14171 0.14460 Eigenvalues --- 0.14870 0.15343 0.15885 0.15978 0.16000 Eigenvalues --- 0.16001 0.16026 0.16133 0.16287 0.16416 Eigenvalues --- 0.16531 0.17436 0.17743 0.18579 0.19227 Eigenvalues --- 0.20002 0.20676 0.22570 0.22826 0.23737 Eigenvalues --- 0.23906 0.24251 0.24621 0.25023 0.25025 Eigenvalues --- 0.25540 0.25583 0.26064 0.26671 0.26769 Eigenvalues --- 0.28012 0.29146 0.30704 0.33990 0.34057 Eigenvalues --- 0.34186 0.34259 0.34306 0.34323 0.36818 Eigenvalues --- 0.39113 0.39379 0.40172 0.41146 0.42814 Eigenvalues --- 0.43334 0.44150 0.44608 0.45366 0.48082 Eigenvalues --- 0.50169 0.50582 0.51054 0.51194 0.51747 Eigenvalues --- 0.52223 0.53065 0.54077 0.54592 0.55599 Eigenvalues --- 0.57484 0.61139 0.62265 0.64081 0.65214 Eigenvalues --- 0.73343 0.75735 0.77318 0.81266 0.90927 Eigenvalues --- 0.94466 0.98664 0.99435 1.00946 1.01697 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.99205 -0.00311 -0.03406 0.04817 -0.03424 DIIS coeff's: -0.00174 0.05139 -0.01874 0.02730 -0.11643 DIIS coeff's: 0.05620 0.00958 0.02363 Cosine: 0.501 > 0.500 Length: 2.140 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00411992 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52734 -0.00001 0.00002 -0.00002 -0.00000 2.52734 R2 2.53037 0.00000 -0.00000 0.00001 0.00001 2.53037 R3 2.05523 -0.00001 0.00000 -0.00000 0.00000 2.05524 R4 2.47707 0.00000 0.00003 -0.00003 -0.00000 2.47706 R5 2.62395 -0.00001 -0.00003 0.00005 0.00002 2.62397 R6 2.04088 0.00001 -0.00002 -0.00000 -0.00003 2.04086 R7 2.87959 -0.00003 -0.00006 0.00005 -0.00001 2.87958 R8 2.73789 0.00004 -0.00002 0.00004 0.00002 2.73790 R9 2.06667 0.00001 0.00001 0.00000 0.00001 2.06668 R10 2.06538 -0.00000 -0.00001 0.00001 0.00000 2.06538 R11 2.66477 0.00001 0.00000 -0.00001 -0.00001 2.66476 R12 2.64080 0.00001 -0.00001 -0.00000 -0.00001 2.64079 R13 2.61067 -0.00003 0.00001 -0.00001 -0.00000 2.61067 R14 2.55738 -0.00004 0.00002 -0.00004 -0.00002 2.55736 R15 2.54736 0.00000 0.00000 0.00001 0.00001 2.54738 R16 2.54321 0.00001 -0.00000 0.00002 0.00002 2.54323 R17 2.60776 -0.00001 -0.00002 0.00001 -0.00002 2.60775 R18 2.91862 0.00002 0.00000 -0.00002 -0.00002 2.91859 R19 2.71986 -0.00003 -0.00009 -0.00002 -0.00010 2.71976 R20 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 R21 2.90577 -0.00002 -0.00004 0.00001 -0.00004 2.90573 R22 2.67534 0.00001 0.00001 -0.00004 -0.00003 2.67531 R23 2.07829 -0.00001 -0.00002 0.00001 -0.00000 2.07829 R24 2.92358 0.00001 0.00007 0.00007 0.00014 2.92371 R25 2.62573 -0.00003 0.00002 0.00001 0.00003 2.62576 R26 2.08712 0.00002 0.00002 -0.00001 0.00001 2.08713 R27 2.76484 0.00004 0.00007 0.00009 0.00016 2.76500 R28 2.68329 -0.00002 -0.00010 0.00006 -0.00004 2.68325 R29 2.07339 -0.00001 -0.00002 -0.00000 -0.00002 2.07337 R30 1.90695 -0.00002 0.00000 -0.00001 -0.00001 1.90694 R31 1.90674 -0.00002 0.00000 -0.00001 -0.00001 1.90673 R32 1.83212 0.00000 0.00000 0.00001 0.00001 1.83213 R33 1.86605 0.00001 -0.00003 -0.00000 -0.00003 1.86602 R34 3.00695 0.00001 -0.00014 0.00002 -0.00013 3.00682 R35 1.83765 -0.00003 -0.00002 0.00000 -0.00001 1.83764 R36 3.02275 -0.00004 -0.00017 -0.00000 -0.00017 3.02258 R37 1.86983 0.00010 0.00004 0.00018 0.00022 1.87004 R38 3.00991 0.00005 -0.00004 0.00004 0.00000 3.00991 R39 1.87099 -0.00007 -0.00001 0.00007 0.00006 1.87105 R40 2.79988 -0.00003 0.00001 0.00003 0.00003 2.79991 R41 2.81515 0.00004 0.00004 0.00003 0.00007 2.81522 R42 2.99687 0.00007 0.00000 0.00009 0.00009 2.99696 R43 3.11610 0.00008 0.00041 -0.00006 0.00036 3.11646 R44 3.11829 -0.00022 0.00001 -0.00002 -0.00001 3.11828 A1 2.24226 0.00001 0.00000 0.00001 0.00001 2.24228 A2 2.01975 -0.00000 -0.00000 -0.00001 -0.00001 2.01973 A3 2.02117 -0.00001 0.00000 -0.00000 -0.00000 2.02117 A4 1.98601 0.00000 -0.00004 0.00001 -0.00003 1.98598 A5 2.19236 0.00000 0.00002 -0.00003 -0.00001 2.19236 A6 2.10457 -0.00000 0.00003 0.00002 0.00004 2.10461 A7 1.91077 -0.00001 -0.00005 -0.00001 -0.00006 1.91072 A8 1.93174 0.00003 -0.00004 0.00017 0.00013 1.93188 A9 1.94877 -0.00002 -0.00003 0.00003 0.00000 1.94877 A10 1.84459 -0.00000 0.00012 -0.00015 -0.00004 1.84455 A11 1.91143 -0.00000 -0.00011 0.00006 -0.00004 1.91139 A12 1.91362 -0.00000 0.00010 -0.00011 -0.00001 1.91362 A13 2.02817 0.00001 -0.00004 0.00002 -0.00002 2.02815 A14 2.31219 -0.00001 0.00006 -0.00002 0.00004 2.31223 A15 1.94278 0.00000 -0.00001 0.00000 -0.00001 1.94277 A16 2.13114 0.00000 0.00001 0.00002 0.00003 2.13117 A17 2.07867 -0.00000 -0.00001 0.00001 0.00000 2.07867 A18 2.07322 -0.00000 -0.00000 -0.00002 -0.00002 2.07319 A19 2.19630 -0.00002 0.00008 -0.00003 0.00005 2.19635 A20 1.83587 -0.00001 -0.00001 0.00001 0.00000 1.83588 A21 2.25094 0.00002 -0.00007 0.00002 -0.00006 2.25088 A22 1.98484 0.00002 0.00015 0.00006 0.00020 1.98504 A23 1.90987 -0.00004 0.00018 -0.00008 0.00009 1.90996 A24 1.90001 0.00001 -0.00015 0.00006 -0.00009 1.89992 A25 1.85512 0.00001 -0.00014 -0.00002 -0.00014 1.85498 A26 1.93207 -0.00000 0.00009 -0.00005 0.00004 1.93211 A27 1.87872 0.00001 -0.00014 0.00003 -0.00011 1.87861 A28 1.77530 -0.00001 -0.00011 0.00000 -0.00009 1.77521 A29 1.94487 -0.00000 -0.00006 -0.00005 -0.00011 1.94476 A30 1.96492 0.00000 0.00006 -0.00004 0.00001 1.96493 A31 1.88466 0.00001 0.00006 0.00001 0.00006 1.88472 A32 1.94200 -0.00001 0.00004 0.00002 0.00005 1.94205 A33 1.94406 0.00001 0.00001 0.00006 0.00007 1.94413 A34 1.75231 0.00001 0.00015 0.00007 0.00024 1.75254 A35 1.96017 -0.00001 0.00018 -0.00004 0.00013 1.96030 A36 1.87998 -0.00001 -0.00006 0.00004 -0.00003 1.87995 A37 2.02481 0.00000 -0.00018 -0.00007 -0.00026 2.02455 A38 1.86720 -0.00001 0.00008 -0.00004 0.00004 1.86724 A39 1.96308 0.00001 -0.00014 0.00005 -0.00008 1.96300 A40 1.99811 -0.00001 -0.00035 -0.00009 -0.00045 1.99767 A41 1.84395 0.00000 0.00033 -0.00002 0.00033 1.84429 A42 1.91204 -0.00000 0.00005 -0.00003 0.00001 1.91206 A43 1.87727 -0.00001 0.00014 0.00018 0.00031 1.87758 A44 1.90571 0.00002 -0.00006 0.00002 -0.00003 1.90567 A45 1.92535 0.00000 -0.00009 -0.00006 -0.00016 1.92519 A46 2.06634 0.00000 -0.00003 0.00008 0.00005 2.06638 A47 2.08208 0.00000 -0.00003 0.00010 0.00007 2.08215 A48 2.08410 0.00000 -0.00003 0.00010 0.00008 2.08418 A49 2.06523 -0.00000 0.00002 -0.00002 0.00001 2.06523 A50 1.95572 0.00000 -0.00006 0.00001 -0.00005 1.95567 A51 1.81513 0.00000 0.00002 0.00001 0.00003 1.81515 A52 1.84489 -0.00000 0.00005 -0.00003 0.00002 1.84491 A53 2.20974 -0.00002 0.00032 0.00010 0.00042 2.21015 A54 2.22018 0.00003 -0.00034 -0.00003 -0.00037 2.21981 A55 1.88882 0.00002 0.00003 0.00000 0.00003 1.88885 A56 1.84775 0.00001 0.00001 -0.00000 0.00001 1.84776 A57 1.96815 -0.00001 0.00014 -0.00004 0.00010 1.96825 A58 1.90150 -0.00003 -0.00002 -0.00005 -0.00007 1.90143 A59 1.90366 0.00000 -0.00013 0.00002 -0.00011 1.90355 A60 1.92303 0.00001 0.00010 0.00008 0.00024 1.92327 A61 2.11465 -0.00004 0.00008 -0.00015 -0.00007 2.11458 A62 1.98491 -0.00008 -0.00038 0.00015 -0.00023 1.98469 A63 1.80416 0.00001 -0.00002 0.00010 0.00008 1.80424 A64 2.01200 0.00000 0.00013 -0.00014 -0.00001 2.01198 A65 1.82357 0.00000 -0.00007 0.00004 -0.00004 1.82353 A66 2.08024 0.00003 0.00009 0.00002 0.00011 2.08035 A67 1.80337 -0.00002 0.00003 0.00003 0.00006 1.80343 A68 1.91330 -0.00002 -0.00017 -0.00002 -0.00019 1.91311 A69 2.06745 -0.00002 -0.00012 -0.00002 -0.00014 2.06731 A70 1.81882 0.00004 -0.00021 0.00007 -0.00013 1.81869 A71 1.80701 -0.00003 0.00015 -0.00001 0.00014 1.80715 A72 2.04891 0.00000 0.00006 0.00004 0.00010 2.04901 A73 1.90477 0.00002 0.00005 -0.00012 -0.00006 1.90471 A74 1.78188 -0.00002 0.00011 0.00005 0.00016 1.78204 D1 -0.00447 -0.00000 0.00003 -0.00002 0.00001 -0.00446 D2 3.14027 -0.00000 0.00003 0.00002 0.00005 3.14032 D3 0.00017 0.00000 0.00002 -0.00002 0.00001 0.00018 D4 3.13862 0.00000 0.00002 -0.00006 -0.00004 3.13858 D5 0.00991 0.00005 -0.00005 0.00005 -0.00001 0.00990 D6 3.12811 0.00001 -0.00009 0.00001 -0.00009 3.12802 D7 -0.01393 -0.00003 0.00012 0.00002 0.00014 -0.01379 D8 -3.02421 -0.00006 -0.00003 -0.00029 -0.00032 -3.02452 D9 -3.13343 0.00001 0.00016 0.00006 0.00022 -3.13322 D10 0.13948 -0.00002 0.00001 -0.00025 -0.00024 0.13924 D11 3.10598 -0.00001 0.00089 0.00023 0.00112 3.10711 D12 1.03466 -0.00001 0.00084 0.00027 0.00111 1.03576 D13 -1.01426 0.00000 0.00100 0.00025 0.00124 -1.01302 D14 -1.15073 0.00000 0.00098 0.00014 0.00113 -1.14960 D15 3.06113 0.00001 0.00094 0.00018 0.00111 3.06224 D16 1.01221 0.00002 0.00109 0.00015 0.00124 1.01346 D17 0.98632 0.00001 0.00106 0.00014 0.00121 0.98753 D18 -1.08501 0.00001 0.00102 0.00019 0.00120 -1.08381 D19 -3.13392 0.00002 0.00117 0.00016 0.00133 -3.13259 D20 -1.77305 0.00004 -0.00001 0.00018 0.00018 -1.77287 D21 2.42905 0.00001 0.00000 0.00007 0.00007 2.42912 D22 0.36898 0.00001 -0.00013 0.00025 0.00012 0.36910 D23 3.12071 0.00002 -0.00001 0.00012 0.00011 3.12082 D24 -0.00171 -0.00000 -0.00001 -0.00003 -0.00004 -0.00175 D25 -0.03215 -0.00001 -0.00009 0.00011 0.00002 -0.03213 D26 3.12862 -0.00003 -0.00009 -0.00004 -0.00013 3.12849 D27 -0.00286 0.00000 0.00006 -0.00001 0.00005 -0.00281 D28 3.12662 0.00002 0.00004 0.00010 0.00014 3.12676 D29 -3.13554 0.00003 0.00013 -0.00000 0.00013 -3.13541 D30 -0.00605 0.00004 0.00011 0.00011 0.00021 -0.00584 D31 -3.13288 -0.00003 0.00005 -0.00009 -0.00004 -3.13292 D32 -0.00213 -0.00006 -0.00004 -0.00010 -0.00013 -0.00226 D33 2.98813 0.00001 -0.00019 0.00041 0.00022 2.98835 D34 0.18485 -0.00002 0.00010 -0.00052 -0.00042 0.18443 D35 -0.17258 0.00003 -0.00020 0.00057 0.00037 -0.17221 D36 -2.97586 -0.00000 0.00010 -0.00037 -0.00027 -2.97613 D37 0.00498 -0.00000 -0.00003 0.00004 0.00001 0.00498 D38 -3.11808 -0.00002 -0.00003 -0.00010 -0.00014 -3.11822 D39 0.00359 -0.00000 -0.00007 0.00003 -0.00004 0.00355 D40 -3.12298 -0.00002 -0.00004 -0.00010 -0.00015 -3.12312 D41 0.01129 -0.00001 -0.00013 -0.00007 -0.00020 0.01109 D42 3.02052 0.00002 0.00009 0.00025 0.00033 3.02086 D43 3.14026 0.00001 -0.00015 0.00004 -0.00011 3.14015 D44 -0.13369 0.00003 0.00007 0.00036 0.00043 -0.13327 D45 -1.62256 0.00004 0.00127 0.00026 0.00154 -1.62102 D46 2.65623 0.00003 0.00129 0.00027 0.00156 2.65779 D47 0.45742 0.00002 0.00128 0.00027 0.00155 0.45897 D48 0.47986 0.00001 0.00149 0.00018 0.00167 0.48153 D49 -1.52454 0.00000 0.00150 0.00019 0.00170 -1.52284 D50 2.55984 -0.00001 0.00149 0.00019 0.00169 2.56153 D51 2.51515 0.00002 0.00130 0.00018 0.00148 2.51663 D52 0.51075 0.00001 0.00131 0.00019 0.00151 0.51226 D53 -1.68805 0.00000 0.00130 0.00019 0.00150 -1.68655 D54 2.06774 -0.00001 -0.00241 -0.00037 -0.00278 2.06496 D55 -0.08245 -0.00002 -0.00261 -0.00039 -0.00299 -0.08544 D56 -2.15319 -0.00002 -0.00258 -0.00033 -0.00291 -2.15610 D57 -0.65711 0.00001 0.00006 0.00005 0.00010 -0.65701 D58 -2.81903 0.00001 0.00010 0.00011 0.00020 -2.81882 D59 1.29309 -0.00000 0.00019 0.00005 0.00024 1.29333 D60 1.39131 0.00001 -0.00004 -0.00000 -0.00004 1.39127 D61 -0.77060 0.00000 -0.00000 0.00006 0.00006 -0.77054 D62 -2.94167 -0.00001 0.00009 -0.00000 0.00009 -2.94158 D63 -2.75331 0.00002 0.00004 0.00009 0.00012 -2.75319 D64 1.36796 0.00001 0.00007 0.00015 0.00022 1.36818 D65 -0.80311 0.00001 0.00017 0.00009 0.00025 -0.80286 D66 -1.25765 -0.00000 -0.00024 0.00064 0.00041 -1.25724 D67 3.08991 0.00000 -0.00011 0.00065 0.00054 3.09045 D68 0.95261 0.00000 -0.00020 0.00059 0.00039 0.95300 D69 2.69830 -0.00003 -0.00138 -0.00015 -0.00152 2.69678 D70 0.63612 -0.00002 -0.00157 -0.00031 -0.00187 0.63425 D71 -1.43772 -0.00001 -0.00167 -0.00021 -0.00188 -1.43960 D72 -1.46837 -0.00004 -0.00115 -0.00019 -0.00133 -1.46971 D73 2.75263 -0.00002 -0.00134 -0.00035 -0.00168 2.75094 D74 0.67879 -0.00002 -0.00144 -0.00025 -0.00169 0.67710 D75 0.73823 -0.00003 -0.00139 -0.00021 -0.00160 0.73663 D76 -1.32395 -0.00001 -0.00158 -0.00037 -0.00195 -1.32590 D77 2.88540 -0.00001 -0.00168 -0.00027 -0.00196 2.88344 D78 3.10891 0.00001 -0.00053 0.00028 -0.00024 3.10868 D79 1.10758 0.00001 -0.00072 0.00027 -0.00046 1.10711 D80 -1.04994 0.00001 -0.00057 0.00034 -0.00023 -1.05018 D81 -2.50214 0.00002 0.00215 -0.00000 0.00214 -2.50001 D82 0.79839 -0.00002 0.00192 -0.00038 0.00154 0.79992 D83 -0.45895 0.00001 0.00244 0.00004 0.00249 -0.45646 D84 2.84157 -0.00003 0.00221 -0.00033 0.00190 2.84347 D85 1.63047 0.00001 0.00238 0.00008 0.00246 1.63293 D86 -1.35219 -0.00002 0.00215 -0.00029 0.00186 -1.35032 D87 -0.35305 0.00002 0.00264 0.00044 0.00308 -0.34997 D88 -2.49437 0.00004 0.00280 0.00046 0.00325 -2.49112 D89 1.71193 0.00002 0.00284 0.00036 0.00320 1.71513 D90 -0.51298 -0.00006 0.00012 -0.00144 -0.00132 -0.51430 D91 -2.81343 -0.00011 -0.00008 -0.00144 -0.00152 -2.81495 D92 1.36889 -0.00008 0.00012 -0.00137 -0.00125 1.36765 D93 2.73358 -0.00003 0.00058 -0.00038 0.00020 2.73378 D94 -1.29009 -0.00000 0.00081 -0.00047 0.00034 -1.28976 D95 0.83655 -0.00003 0.00066 -0.00046 0.00020 0.83675 D96 -1.32108 -0.00001 0.00029 -0.00081 -0.00052 -1.32160 D97 2.64750 -0.00004 0.00050 -0.00092 -0.00041 2.64708 D98 0.78950 -0.00002 0.00040 -0.00099 -0.00058 0.78892 D99 2.13903 0.00003 0.00186 -0.00006 0.00181 2.14084 D100 -0.18615 0.00002 0.00218 -0.00013 0.00205 -0.18410 D101 -2.26746 0.00000 0.00200 -0.00003 0.00197 -2.26549 D102 3.13452 0.00002 -0.00025 0.00043 0.00018 3.13470 D103 -1.26622 0.00002 -0.00029 0.00056 0.00027 -1.26594 D104 0.96893 0.00003 -0.00026 0.00059 0.00033 0.96926 D105 -1.25110 0.00002 -0.00010 0.00009 -0.00000 -1.25110 D106 0.96605 -0.00001 -0.00012 -0.00000 -0.00012 0.96593 D107 -3.13689 -0.00001 0.00004 0.00001 0.00005 -3.13684 Item Value Threshold Converged? Maximum Force 0.000219 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.014751 0.010000 NO RMS Displacement 0.004121 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.365030 0.000000 3 C 7.058470 4.591509 0.000000 4 C 2.669015 2.122024 6.086552 0.000000 5 C 2.305828 3.517396 7.334801 1.410133 0.000000 6 C 2.226511 2.206742 5.286101 1.397444 2.383617 7 C 6.500129 4.139974 1.523810 5.657203 6.948595 8 C 5.939280 4.728589 2.569409 5.763797 6.893853 9 C 4.406094 3.786497 3.244090 4.403507 5.435747 10 C 4.423326 2.548226 3.404904 3.635652 4.882968 11 N 3.538937 4.281351 8.337264 2.418355 1.353297 12 N 1.337412 4.438394 7.746123 2.377918 1.348013 13 N 1.339017 3.528513 5.849841 2.442654 2.813561 14 N 4.029869 1.310805 5.732505 1.381506 2.555056 15 N 3.568291 1.388546 4.188506 2.206258 3.523652 16 O 6.440471 5.423438 3.754020 6.433805 7.538606 17 O 3.974286 4.639298 4.567793 4.745818 5.521538 18 O 11.030261 7.592494 6.231072 9.045739 10.061679 19 O 8.871489 5.967859 5.335109 7.034971 7.903058 20 O 7.890236 3.764572 3.663415 5.752818 7.070561 21 O 9.475881 5.623401 5.755066 7.161241 8.215047 22 O 6.576238 3.552972 3.031373 4.863951 5.980231 23 O 5.689358 2.786967 2.419231 4.465834 5.823504 24 O 7.841558 4.628464 1.448836 6.403885 7.714642 25 O 9.078831 5.591343 3.727207 7.244635 8.424451 26 P 9.517452 6.014518 5.185247 7.470117 8.511097 27 P 7.589165 4.041430 2.644215 5.777810 7.033517 28 H 1.087584 5.399286 7.707102 3.756359 3.269767 29 H 5.425039 1.079974 4.257407 3.176787 4.549773 30 H 7.879019 5.675544 1.093640 7.108024 8.319138 31 H 6.408679 4.321931 1.092954 5.540216 6.689155 32 H 7.419548 4.824383 2.145907 6.497522 7.827674 33 H 6.432589 5.564509 2.663488 6.474173 7.523470 34 H 4.286945 3.749659 3.014767 4.225661 5.193230 35 H 4.664736 3.081131 4.233751 4.051550 5.229238 36 H 3.835061 5.259804 9.176035 3.313717 2.036801 37 H 4.345173 4.086408 8.253861 2.622331 2.045949 38 H 7.398649 6.169507 3.878719 7.321893 8.462851 39 H 2.996854 4.348546 5.109044 4.051683 4.671124 40 H 11.177370 8.015161 6.329128 9.355240 10.321951 41 H 7.896762 5.129866 4.693305 6.128716 7.008232 42 H 8.388881 4.216766 4.539612 6.088600 7.328336 6 7 8 9 10 6 C 0.000000 7 C 4.688496 0.000000 8 C 4.542251 1.544454 0.000000 9 C 3.108863 2.390362 1.537647 0.000000 10 C 2.546738 2.344899 2.370247 1.547163 0.000000 11 N 3.647360 8.044397 8.128761 6.709480 6.048750 12 N 2.683850 7.294768 6.950858 5.421640 5.188151 13 N 1.345817 5.193360 4.634952 3.107007 3.116392 14 N 2.294506 5.392749 5.864969 4.739536 3.660681 15 N 1.379959 3.511704 3.688718 2.531620 1.463173 16 O 5.162615 2.446847 1.415712 2.390187 2.911951 17 O 3.350058 3.644871 2.432628 1.389492 2.491802 18 O 9.213853 7.431684 8.735543 8.920595 8.491441 19 O 7.276327 6.503807 7.577929 7.394510 7.063542 20 O 5.724355 4.005797 5.454417 5.527104 4.571191 21 O 7.530103 6.543572 7.915308 7.842330 7.034717 22 O 4.765116 3.903501 4.909212 4.623011 4.243429 23 O 3.649266 1.439236 2.388138 2.365707 1.419913 24 O 5.866902 2.427612 3.825420 4.393144 4.108080 25 O 7.145430 4.871775 6.206573 6.475018 6.063011 26 P 7.666598 6.261363 7.558977 7.587803 7.057652 27 P 5.580101 3.521708 4.858206 4.973199 4.436734 28 H 3.213897 7.127945 6.363811 4.871300 5.141356 29 H 3.231519 3.872101 4.782357 4.161497 2.825455 30 H 6.237647 2.166919 2.876276 3.865263 4.289094 31 H 4.782290 2.178479 2.818715 3.031334 3.373345 32 H 5.563003 1.096662 2.187577 3.295639 3.085805 33 H 5.248571 2.213454 1.099782 2.191088 3.341321 34 H 3.065563 2.702983 2.148862 1.104463 2.147535 35 H 2.974577 2.926053 2.784437 2.175717 1.097179 36 H 4.418659 8.911264 8.902899 7.440344 6.902266 37 H 3.995080 8.043140 8.316821 6.985921 6.181809 38 H 6.080701 2.703857 1.950040 3.238737 3.733106 39 H 2.679968 4.277143 3.264832 1.912093 2.668193 40 H 9.467871 7.647239 8.854218 9.050495 8.780111 41 H 6.321945 5.792215 6.781966 6.492696 6.189718 42 H 6.264959 4.978667 6.406483 6.391495 5.406586 11 12 13 14 15 11 N 0.000000 12 N 2.324955 0.000000 13 N 4.165925 2.410381 0.000000 14 N 3.065248 3.717201 3.588593 0.000000 15 N 4.624151 4.041572 2.459943 2.261543 0.000000 16 O 8.798715 7.522997 5.141264 6.572215 4.351339 17 O 6.865006 5.190159 2.797416 5.395971 3.259859 18 O 10.308339 11.008735 10.248223 8.060601 8.307545 19 O 8.149031 8.782392 8.239024 6.236110 6.616621 20 O 7.592738 8.035652 6.891014 4.653469 4.517811 21 O 8.360689 9.319223 8.733861 5.986578 6.617885 22 O 6.598900 6.749029 5.719209 4.190615 3.931490 23 O 6.852089 6.325613 4.419240 4.077751 2.326338 24 O 8.551186 8.343610 6.677838 5.744461 4.652602 25 O 8.940217 9.268093 8.131194 6.345526 6.095980 26 P 8.785840 9.480343 8.741655 6.471330 6.773732 27 P 7.671558 7.844183 6.583677 4.929219 4.470582 28 H 4.381461 2.057689 2.060015 5.116476 4.487835 29 H 5.193794 5.514729 4.513367 2.129134 2.149525 30 H 9.351647 8.645234 6.668734 6.812095 5.194609 31 H 7.682013 7.055532 5.294738 5.310983 3.876275 32 H 8.895272 8.213610 6.094454 6.123570 4.319422 33 H 8.767197 7.486924 5.200839 6.642694 4.522955 34 H 6.419758 5.204732 3.113579 4.575683 2.633249 35 H 6.390250 5.468568 3.396858 4.121985 2.097590 36 H 1.009109 2.505800 4.709797 4.062453 5.507504 37 H 1.009000 3.232908 4.764622 2.783457 4.721871 38 H 9.707042 8.476968 6.097426 7.370835 5.190570 39 H 6.023753 4.238782 1.880043 4.892711 2.975058 40 H 10.603436 11.191982 10.418267 8.474481 8.621895 41 H 7.337630 7.846447 7.258627 5.409369 5.703580 42 H 7.684674 8.390721 7.491088 4.884507 5.160787 16 17 18 19 20 16 O 0.000000 17 O 2.691425 0.000000 18 O 9.871073 10.274551 0.000000 19 O 8.851341 8.648665 2.503501 0.000000 20 O 6.284528 6.854911 4.565107 4.113626 0.000000 21 O 8.929133 9.161673 2.596225 2.658121 2.829831 22 O 6.152293 5.905859 4.548273 2.827314 2.648955 23 O 3.089945 3.610630 7.386963 6.268199 3.399031 24 O 4.840020 5.769187 5.064337 4.548196 2.508321 25 O 7.313078 7.852348 2.561985 2.548392 2.547687 26 P 8.699020 8.928697 1.591141 1.599481 3.228687 27 P 5.950682 6.348926 4.081491 3.237896 1.592778 28 H 6.777992 4.165772 11.923073 9.735866 8.855315 29 H 5.460486 5.195116 6.907424 5.572290 2.798532 30 H 3.949923 5.058893 6.518195 5.856890 4.505329 31 H 4.183365 4.324184 6.177224 4.881311 3.935060 32 H 2.536018 4.404490 7.668595 7.073782 4.166733 33 H 2.085541 2.871414 8.825626 7.677699 6.042598 34 H 3.322186 2.079344 8.321830 6.627697 5.370404 35 H 2.766711 2.642659 9.368377 8.051656 5.204546 36 H 9.573568 7.480278 11.072036 8.840246 8.550768 37 H 9.035248 7.320103 9.681408 7.604416 7.091549 38 H 0.969520 3.598570 9.959732 9.151736 6.538113 39 H 3.605269 0.987454 10.443653 8.650234 7.034416 40 H 10.053308 10.379163 0.972437 2.501998 5.189713 41 H 8.072894 7.717622 3.342324 0.989585 3.762692 42 H 7.260812 7.703926 4.062392 3.764137 0.990116 21 22 23 24 25 21 O 0.000000 22 O 3.566287 0.000000 23 O 6.027447 3.527930 0.000000 24 O 4.528748 2.628501 2.827735 0.000000 25 O 2.560352 2.560000 4.895427 2.517040 0.000000 26 P 1.481650 3.113345 6.026891 4.045724 1.649158 27 P 3.121017 1.489749 3.311111 1.585923 1.650124 28 H 10.473076 7.446734 6.461369 8.613895 9.946231 29 H 4.861990 3.246165 2.518707 4.002925 4.886553 30 H 6.426503 3.887851 3.371163 2.037624 4.139475 31 H 5.714747 2.505865 2.715205 2.086048 3.801101 32 H 6.813058 4.639972 2.056810 2.649156 5.131688 33 H 8.312192 5.186484 3.302254 4.072292 6.367652 34 H 7.392497 3.963767 2.713297 4.173461 5.986186 35 H 7.793874 5.251979 2.073933 4.885670 6.926244 36 H 9.199503 7.417913 7.766313 9.444252 9.788854 37 H 7.644189 6.261460 6.799029 8.296983 8.462479 38 H 9.183469 6.567653 3.621328 4.902843 7.417711 39 H 9.201751 5.951047 3.964042 6.218454 8.108431 40 H 3.411110 4.734018 7.722843 5.307358 2.905160 41 H 2.977484 1.980268 5.498180 4.079780 2.594849 42 H 1.974700 2.980268 4.322398 3.329678 2.575971 26 27 28 29 30 26 P 0.000000 27 P 2.762520 0.000000 28 H 10.439549 8.470430 0.000000 29 H 5.356584 3.369517 6.443062 0.000000 30 H 5.693243 3.419446 8.438471 5.341399 0.000000 31 H 5.056064 2.689900 7.044439 4.186391 1.787228 32 H 6.603537 3.936293 8.044009 4.387421 2.475710 33 H 7.766691 5.198420 6.750372 5.637364 2.604336 34 H 7.007670 4.568507 4.782068 4.172873 3.658564 35 H 7.936947 5.303542 5.313609 3.328824 5.033360 36 H 9.581503 8.561091 4.487105 6.188556 10.163068 37 H 8.174989 7.279819 5.265141 4.857318 9.297566 38 H 8.897988 6.191184 7.725128 6.080934 3.843373 39 H 9.034689 6.572273 3.193618 5.078237 5.715900 40 H 2.162217 4.436592 12.018357 7.413765 6.511765 41 H 2.136661 2.755688 8.754448 4.834596 5.314179 42 H 2.733282 2.132498 9.390952 3.273182 5.349036 31 32 33 34 35 31 H 0.000000 32 H 3.069683 0.000000 33 H 2.796893 2.804928 0.000000 34 H 2.445943 3.761258 2.413344 0.000000 35 H 4.364167 3.368164 3.843620 3.049706 0.000000 36 H 8.464696 9.793857 9.487141 7.112168 7.236120 37 H 7.636269 8.851125 8.983736 6.670394 6.569344 38 H 4.483420 2.462683 2.301879 4.056291 3.604340 39 H 4.718206 5.110652 3.725249 2.304922 2.847759 40 H 6.185896 7.946208 8.828267 8.371807 9.712459 41 H 4.128323 6.460603 6.909730 5.702676 7.201035 42 H 4.706860 5.153316 6.972082 6.161125 6.042185 36 37 38 39 40 36 H 0.000000 37 H 1.742557 0.000000 38 H 10.498417 9.904188 0.000000 39 H 6.585323 6.554165 4.540175 0.000000 40 H 11.322588 10.028655 10.129420 10.557963 0.000000 41 H 8.040782 6.859820 8.438770 7.686528 3.368043 42 H 8.623957 7.073284 7.527717 7.810290 4.794972 41 42 41 H 0.000000 42 H 3.584283 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.924877 -1.337134 -1.028698 2 6 0 1.247345 -0.976814 1.294966 3 6 0 -0.971028 2.527473 -0.674996 4 6 0 2.822883 -2.102621 0.427082 5 6 0 3.741259 -3.058854 -0.053211 6 6 0 3.087141 -0.771468 0.093843 7 6 0 0.160774 2.886914 0.279898 8 6 0 1.424462 3.423226 -0.427774 9 6 0 2.248982 2.138254 -0.610455 10 6 0 1.928637 1.409460 0.716176 11 7 0 3.613711 -4.378468 0.218382 12 7 0 4.792878 -2.646199 -0.788706 13 7 0 4.131251 -0.333590 -0.633702 14 7 0 1.667713 -2.212745 1.176756 15 7 0 2.054301 -0.046935 0.652932 16 8 0 2.156378 4.296550 0.412372 17 8 0 3.591654 2.402652 -0.851312 18 8 0 -6.093996 -1.019400 -0.641233 19 8 0 -3.916192 -1.829436 -1.573181 20 8 0 -2.337919 0.097002 1.700930 21 8 0 -4.305528 -1.831955 1.056271 22 8 0 -1.585072 -0.439144 -0.781554 23 8 0 0.570596 1.710710 1.001003 24 8 0 -2.087402 1.993383 0.078385 25 8 0 -3.962247 0.345588 -0.245984 26 15 0 -4.559981 -1.191407 -0.255307 27 15 0 -2.361259 0.432666 0.144098 28 1 0 5.788387 -1.051268 -1.624911 29 1 0 0.352943 -0.663589 1.812923 30 1 0 -1.352916 3.421721 -1.175527 31 1 0 -0.651613 1.796427 -1.422052 32 1 0 -0.210914 3.613227 1.012691 33 1 0 1.198821 3.893526 -1.395981 34 1 0 1.782073 1.551862 -1.421614 35 1 0 2.578830 1.793258 1.512260 36 1 0 4.219986 -5.027728 -0.260360 37 1 0 2.761752 -4.715493 0.641065 38 1 0 1.661180 5.126232 0.492222 39 1 0 4.031937 1.521598 -0.921752 40 1 0 -6.228625 -0.874324 -1.593315 41 1 0 -2.946741 -1.631216 -1.585474 42 1 0 -2.919635 -0.685783 1.871766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382027 0.1056965 0.0795680 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3167.3979586303 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96078586 A.U. after 9 cycles Convg = 0.2843D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000219422 RMS 0.000025041 Step number 57 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.54D-01 RLast= 1.29D-02 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00234 0.00317 0.00375 0.00443 0.00563 Eigenvalues --- 0.00685 0.00823 0.01123 0.01493 0.01927 Eigenvalues --- 0.02097 0.02185 0.02202 0.02237 0.02381 Eigenvalues --- 0.02470 0.02773 0.02887 0.02933 0.03003 Eigenvalues --- 0.03095 0.03475 0.04236 0.04398 0.04964 Eigenvalues --- 0.05176 0.05324 0.05522 0.05586 0.05636 Eigenvalues --- 0.05882 0.06061 0.06192 0.06424 0.06874 Eigenvalues --- 0.07227 0.07542 0.07801 0.09753 0.10650 Eigenvalues --- 0.11802 0.12630 0.13736 0.14171 0.14324 Eigenvalues --- 0.14782 0.15303 0.15975 0.15998 0.16001 Eigenvalues --- 0.16022 0.16084 0.16291 0.16304 0.16453 Eigenvalues --- 0.16826 0.17420 0.17952 0.18633 0.19316 Eigenvalues --- 0.20026 0.20613 0.22283 0.22859 0.23738 Eigenvalues --- 0.23885 0.24261 0.24622 0.25020 0.25035 Eigenvalues --- 0.25451 0.25630 0.26022 0.26553 0.26903 Eigenvalues --- 0.28068 0.29540 0.30585 0.33981 0.34068 Eigenvalues --- 0.34191 0.34240 0.34289 0.34317 0.36908 Eigenvalues --- 0.39112 0.39360 0.40117 0.40817 0.42616 Eigenvalues --- 0.43233 0.44157 0.44599 0.44954 0.48043 Eigenvalues --- 0.49085 0.50352 0.51053 0.51198 0.51407 Eigenvalues --- 0.52205 0.52969 0.53944 0.54625 0.55596 Eigenvalues --- 0.57126 0.61139 0.62224 0.63991 0.65052 Eigenvalues --- 0.73394 0.76021 0.77501 0.80943 0.89845 Eigenvalues --- 0.94774 0.98757 0.99424 1.00923 1.01702 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.72324 -0.51324 -0.31577 0.10791 0.02216 DIIS coeff's: 0.00723 -0.01249 -0.00440 -0.03586 0.01460 DIIS coeff's: 0.01598 -0.00802 -0.00317 0.00183 Cosine: 0.850 > 0.500 Length: 1.161 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00445793 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52734 -0.00001 -0.00001 -0.00001 -0.00002 2.52732 R2 2.53037 0.00001 0.00001 0.00001 0.00001 2.53039 R3 2.05524 -0.00001 0.00000 -0.00001 -0.00001 2.05523 R4 2.47706 0.00000 -0.00001 -0.00003 -0.00004 2.47703 R5 2.62397 -0.00002 0.00005 0.00001 0.00005 2.62403 R6 2.04086 -0.00000 0.00002 0.00000 0.00002 2.04087 R7 2.87958 -0.00000 0.00000 -0.00001 -0.00001 2.87957 R8 2.73790 0.00006 0.00003 0.00009 0.00012 2.73802 R9 2.06668 0.00001 0.00003 -0.00001 0.00002 2.06670 R10 2.06538 -0.00001 0.00001 -0.00001 -0.00000 2.06538 R11 2.66476 0.00000 0.00000 -0.00001 -0.00001 2.66475 R12 2.64079 0.00001 -0.00000 0.00001 0.00001 2.64079 R13 2.61067 -0.00004 -0.00000 -0.00002 -0.00003 2.61064 R14 2.55736 -0.00004 -0.00003 -0.00006 -0.00009 2.55727 R15 2.54738 0.00000 0.00001 0.00002 0.00003 2.54740 R16 2.54323 0.00001 0.00001 0.00002 0.00003 2.54325 R17 2.60775 -0.00001 -0.00002 0.00001 -0.00002 2.60773 R18 2.91859 0.00000 -0.00001 -0.00006 -0.00007 2.91852 R19 2.71976 0.00001 -0.00007 0.00001 -0.00006 2.71970 R20 2.07239 -0.00001 -0.00000 0.00000 -0.00000 2.07239 R21 2.90573 -0.00004 -0.00004 -0.00004 -0.00007 2.90566 R22 2.67531 0.00001 0.00001 -0.00000 0.00001 2.67531 R23 2.07829 -0.00000 0.00002 -0.00000 0.00001 2.07830 R24 2.92371 0.00002 0.00009 0.00003 0.00012 2.92383 R25 2.62576 -0.00003 -0.00001 -0.00002 -0.00003 2.62573 R26 2.08713 0.00002 0.00001 0.00002 0.00003 2.08716 R27 2.76500 0.00003 0.00004 0.00003 0.00008 2.76507 R28 2.68325 -0.00000 -0.00003 0.00008 0.00005 2.68330 R29 2.07337 -0.00002 -0.00001 -0.00003 -0.00004 2.07333 R30 1.90694 -0.00002 -0.00000 -0.00002 -0.00003 1.90691 R31 1.90673 -0.00002 -0.00001 -0.00002 -0.00003 1.90670 R32 1.83213 0.00000 0.00000 0.00001 0.00002 1.83214 R33 1.86602 0.00002 0.00000 0.00002 0.00002 1.86604 R34 3.00682 0.00005 -0.00000 0.00003 0.00003 3.00685 R35 1.83764 -0.00003 0.00000 -0.00001 -0.00000 1.83764 R36 3.02258 -0.00000 -0.00001 -0.00005 -0.00006 3.02252 R37 1.87004 0.00003 0.00014 0.00017 0.00031 1.87036 R38 3.00991 0.00004 0.00000 0.00008 0.00008 3.01000 R39 1.87105 -0.00008 -0.00004 0.00002 -0.00003 1.87102 R40 2.79991 -0.00005 -0.00002 -0.00001 -0.00003 2.79988 R41 2.81522 0.00002 0.00003 0.00005 0.00008 2.81530 R42 2.99696 0.00003 0.00005 0.00009 0.00013 2.99709 R43 3.11646 0.00003 -0.00001 0.00003 0.00003 3.11648 R44 3.11828 -0.00022 -0.00012 -0.00012 -0.00025 3.11804 A1 2.24228 0.00000 0.00001 0.00002 0.00003 2.24231 A2 2.01973 -0.00000 -0.00001 0.00000 -0.00000 2.01973 A3 2.02117 -0.00000 -0.00000 -0.00003 -0.00003 2.02114 A4 1.98598 0.00001 -0.00002 -0.00001 -0.00003 1.98595 A5 2.19236 -0.00001 0.00000 -0.00001 -0.00000 2.19235 A6 2.10461 -0.00000 0.00001 0.00002 0.00003 2.10465 A7 1.91072 0.00000 -0.00010 0.00001 -0.00009 1.91063 A8 1.93188 0.00001 0.00032 -0.00003 0.00029 1.93216 A9 1.94877 -0.00001 0.00001 -0.00002 -0.00001 1.94875 A10 1.84455 -0.00000 0.00002 0.00003 0.00005 1.84460 A11 1.91139 -0.00000 -0.00009 -0.00003 -0.00013 1.91126 A12 1.91362 -0.00000 -0.00016 0.00005 -0.00011 1.91350 A13 2.02815 0.00001 -0.00001 0.00005 0.00004 2.02818 A14 2.31223 -0.00001 0.00001 -0.00005 -0.00004 2.31218 A15 1.94277 0.00000 0.00000 0.00000 0.00001 1.94277 A16 2.13117 -0.00000 0.00002 0.00000 0.00002 2.13119 A17 2.07867 0.00000 -0.00001 -0.00000 -0.00001 2.07866 A18 2.07319 0.00000 -0.00001 0.00000 -0.00001 2.07318 A19 2.19635 -0.00002 0.00003 -0.00006 -0.00003 2.19632 A20 1.83588 -0.00000 0.00000 -0.00001 -0.00001 1.83587 A21 2.25088 0.00003 -0.00003 0.00008 0.00005 2.25093 A22 1.98504 -0.00002 0.00012 -0.00004 0.00008 1.98512 A23 1.90996 0.00003 -0.00023 0.00023 -0.00000 1.90996 A24 1.89992 -0.00000 0.00010 -0.00008 0.00002 1.89994 A25 1.85498 -0.00000 -0.00004 -0.00008 -0.00012 1.85486 A26 1.93211 0.00001 0.00010 0.00008 0.00018 1.93229 A27 1.87861 -0.00001 -0.00007 -0.00011 -0.00017 1.87843 A28 1.77521 0.00000 -0.00007 -0.00005 -0.00013 1.77508 A29 1.94476 0.00001 0.00004 -0.00004 -0.00001 1.94475 A30 1.96493 -0.00001 -0.00000 0.00001 0.00001 1.96494 A31 1.88472 -0.00002 -0.00003 -0.00003 -0.00005 1.88467 A32 1.94205 0.00000 0.00002 0.00004 0.00006 1.94211 A33 1.94413 0.00001 0.00004 0.00006 0.00009 1.94422 A34 1.75254 0.00001 0.00012 -0.00009 0.00003 1.75257 A35 1.96030 -0.00002 -0.00001 0.00001 0.00001 1.96031 A36 1.87995 0.00000 0.00001 0.00004 0.00005 1.88000 A37 2.02455 0.00000 -0.00012 0.00002 -0.00010 2.02445 A38 1.86724 -0.00000 -0.00004 0.00001 -0.00003 1.86721 A39 1.96300 0.00001 0.00005 -0.00000 0.00004 1.96304 A40 1.99767 0.00003 -0.00018 0.00000 -0.00018 1.99749 A41 1.84429 -0.00000 0.00008 0.00001 0.00008 1.84436 A42 1.91206 -0.00001 0.00010 -0.00001 0.00009 1.91215 A43 1.87758 -0.00002 0.00008 0.00004 0.00012 1.87770 A44 1.90567 -0.00000 0.00002 -0.00003 -0.00001 1.90566 A45 1.92519 0.00001 -0.00010 -0.00001 -0.00010 1.92509 A46 2.06638 0.00000 0.00003 0.00015 0.00018 2.06656 A47 2.08215 0.00000 0.00006 0.00017 0.00023 2.08238 A48 2.08418 0.00000 0.00006 0.00017 0.00023 2.08441 A49 2.06523 -0.00001 0.00001 -0.00003 -0.00002 2.06522 A50 1.95567 0.00001 -0.00002 0.00002 -0.00001 1.95567 A51 1.81515 -0.00000 0.00001 0.00002 0.00003 1.81518 A52 1.84491 -0.00001 0.00001 0.00000 0.00001 1.84492 A53 2.21015 -0.00004 0.00017 -0.00005 0.00012 2.21027 A54 2.21981 0.00004 -0.00014 0.00008 -0.00007 2.21974 A55 1.88885 0.00001 -0.00004 0.00006 0.00002 1.88887 A56 1.84776 0.00001 -0.00003 0.00004 0.00001 1.84777 A57 1.96825 -0.00001 -0.00005 0.00013 0.00008 1.96833 A58 1.90143 -0.00001 0.00007 -0.00009 -0.00002 1.90141 A59 1.90355 0.00001 0.00011 0.00003 0.00014 1.90369 A60 1.92327 -0.00000 0.00014 -0.00002 0.00010 1.92337 A61 2.11458 -0.00002 -0.00037 -0.00003 -0.00040 2.11418 A62 1.98469 -0.00004 0.00001 -0.00001 0.00001 1.98469 A63 1.80424 0.00001 -0.00002 0.00019 0.00017 1.80441 A64 2.01198 -0.00000 -0.00005 -0.00004 -0.00010 2.01188 A65 1.82353 0.00000 -0.00001 -0.00010 -0.00011 1.82343 A66 2.08035 0.00002 0.00007 0.00008 0.00014 2.08049 A67 1.80343 -0.00002 0.00010 -0.00005 0.00005 1.80348 A68 1.91311 -0.00002 -0.00007 -0.00009 -0.00016 1.91295 A69 2.06731 -0.00001 -0.00025 -0.00004 -0.00029 2.06702 A70 1.81869 0.00003 0.00021 0.00012 0.00033 1.81902 A71 1.80715 -0.00005 0.00005 -0.00026 -0.00021 1.80693 A72 2.04901 -0.00002 0.00010 -0.00012 -0.00003 2.04898 A73 1.90471 0.00004 0.00008 0.00024 0.00032 1.90503 A74 1.78204 -0.00000 -0.00019 0.00006 -0.00013 1.78191 D1 -0.00446 0.00000 0.00002 -0.00002 0.00000 -0.00446 D2 3.14032 -0.00000 0.00006 -0.00010 -0.00004 3.14028 D3 0.00018 0.00000 -0.00003 0.00002 -0.00002 0.00016 D4 3.13858 0.00001 -0.00007 0.00009 0.00003 3.13861 D5 0.00990 0.00005 -0.00010 0.00023 0.00013 0.01004 D6 3.12802 0.00002 -0.00025 0.00044 0.00019 3.12820 D7 -0.01379 -0.00003 0.00012 -0.00006 0.00006 -0.01374 D8 -3.02452 -0.00005 -0.00009 -0.00033 -0.00042 -3.02495 D9 -3.13322 -0.00000 0.00027 -0.00026 0.00001 -3.13321 D10 0.13924 -0.00002 0.00006 -0.00052 -0.00047 0.13877 D11 3.10711 -0.00000 -0.00176 -0.00025 -0.00201 3.10509 D12 1.03576 -0.00000 -0.00162 -0.00029 -0.00191 1.03386 D13 -1.01302 -0.00000 -0.00147 -0.00024 -0.00171 -1.01473 D14 -1.14960 0.00000 -0.00161 -0.00022 -0.00184 -1.15144 D15 3.06224 0.00000 -0.00147 -0.00026 -0.00173 3.06051 D16 1.01346 0.00001 -0.00133 -0.00021 -0.00153 1.01192 D17 0.98753 0.00000 -0.00158 -0.00020 -0.00178 0.98575 D18 -1.08381 0.00000 -0.00144 -0.00024 -0.00168 -1.08549 D19 -3.13259 0.00001 -0.00129 -0.00019 -0.00148 -3.13407 D20 -1.77287 0.00000 0.00100 0.00007 0.00107 -1.77180 D21 2.42912 -0.00001 0.00066 0.00008 0.00074 2.42986 D22 0.36910 -0.00001 0.00089 0.00002 0.00091 0.37001 D23 3.12082 0.00001 -0.00009 0.00022 0.00013 3.12095 D24 -0.00175 -0.00000 -0.00013 0.00010 -0.00003 -0.00177 D25 -0.03213 -0.00001 0.00000 0.00013 0.00013 -0.03200 D26 3.12849 -0.00002 -0.00004 0.00001 -0.00003 3.12846 D27 -0.00281 0.00000 0.00013 -0.00012 0.00001 -0.00280 D28 3.12676 0.00002 0.00011 0.00021 0.00032 3.12708 D29 -3.13541 0.00002 0.00006 -0.00004 0.00001 -3.13540 D30 -0.00584 0.00003 0.00003 0.00028 0.00032 -0.00552 D31 -3.13292 -0.00003 -0.00006 -0.00023 -0.00028 -3.13320 D32 -0.00226 -0.00005 0.00004 -0.00031 -0.00028 -0.00254 D33 2.98835 0.00001 0.00025 0.00075 0.00100 2.98935 D34 0.18443 -0.00002 -0.00027 -0.00085 -0.00112 0.18331 D35 -0.17221 0.00002 0.00029 0.00087 0.00116 -0.17106 D36 -2.97613 -0.00001 -0.00023 -0.00073 -0.00097 -2.97710 D37 0.00498 -0.00000 0.00006 -0.00004 0.00002 0.00500 D38 -3.11822 -0.00001 0.00003 -0.00016 -0.00013 -3.11835 D39 0.00355 -0.00000 -0.00005 0.00006 0.00001 0.00356 D40 -3.12312 -0.00002 -0.00002 -0.00035 -0.00037 -3.12349 D41 0.01109 -0.00001 -0.00009 -0.00013 -0.00022 0.01087 D42 3.02086 0.00001 0.00016 0.00012 0.00028 3.02114 D43 3.14015 0.00001 -0.00011 0.00021 0.00010 3.14024 D44 -0.13327 0.00002 0.00014 0.00046 0.00060 -0.13267 D45 -1.62102 -0.00001 0.00093 0.00044 0.00136 -1.61966 D46 2.65779 0.00000 0.00098 0.00051 0.00149 2.65928 D47 0.45897 -0.00001 0.00091 0.00046 0.00136 0.46034 D48 0.48153 0.00001 0.00068 0.00064 0.00133 0.48286 D49 -1.52284 0.00002 0.00074 0.00072 0.00145 -1.52139 D50 2.56153 0.00001 0.00066 0.00066 0.00133 2.56286 D51 2.51663 0.00000 0.00063 0.00051 0.00114 2.51777 D52 0.51226 0.00001 0.00069 0.00058 0.00127 0.51353 D53 -1.68655 -0.00000 0.00061 0.00053 0.00114 -1.68541 D54 2.06496 -0.00002 -0.00118 -0.00063 -0.00181 2.06315 D55 -0.08544 -0.00001 -0.00116 -0.00067 -0.00183 -0.08728 D56 -2.15610 -0.00002 -0.00122 -0.00066 -0.00188 -2.15798 D57 -0.65701 -0.00000 -0.00002 -0.00038 -0.00039 -0.65740 D58 -2.81882 -0.00000 0.00005 -0.00035 -0.00030 -2.81912 D59 1.29333 -0.00001 -0.00001 -0.00039 -0.00040 1.29293 D60 1.39127 0.00000 -0.00002 -0.00046 -0.00048 1.39079 D61 -0.77054 0.00000 0.00005 -0.00044 -0.00039 -0.77093 D62 -2.94158 0.00000 -0.00001 -0.00047 -0.00049 -2.94206 D63 -2.75319 0.00000 0.00002 -0.00038 -0.00036 -2.75355 D64 1.36818 0.00001 0.00009 -0.00035 -0.00027 1.36791 D65 -0.80286 0.00000 0.00003 -0.00039 -0.00036 -0.80322 D66 -1.25724 -0.00000 0.00077 0.00052 0.00129 -1.25596 D67 3.09045 -0.00000 0.00085 0.00061 0.00147 3.09191 D68 0.95300 0.00000 0.00082 0.00055 0.00136 0.95436 D69 2.69678 -0.00001 -0.00062 0.00003 -0.00059 2.69619 D70 0.63425 -0.00000 -0.00067 -0.00002 -0.00069 0.63356 D71 -1.43960 -0.00000 -0.00065 -0.00001 -0.00066 -1.44026 D72 -1.46971 -0.00003 -0.00061 -0.00000 -0.00061 -1.47032 D73 2.75094 -0.00002 -0.00065 -0.00006 -0.00071 2.75023 D74 0.67710 -0.00002 -0.00063 -0.00005 -0.00068 0.67642 D75 0.73663 -0.00002 -0.00066 0.00001 -0.00065 0.73598 D76 -1.32590 -0.00000 -0.00071 -0.00004 -0.00075 -1.32665 D77 2.88344 -0.00001 -0.00069 -0.00003 -0.00072 2.88272 D78 3.10868 0.00001 0.00023 0.00053 0.00076 3.10944 D79 1.10711 0.00001 0.00016 0.00062 0.00078 1.10790 D80 -1.05018 0.00000 0.00027 0.00060 0.00087 -1.04931 D81 -2.50001 -0.00000 0.00092 -0.00071 0.00022 -2.49979 D82 0.79992 -0.00002 0.00065 -0.00102 -0.00037 0.79956 D83 -0.45646 -0.00001 0.00096 -0.00067 0.00029 -0.45617 D84 2.84347 -0.00003 0.00069 -0.00098 -0.00030 2.84317 D85 1.63293 -0.00001 0.00091 -0.00067 0.00023 1.63316 D86 -1.35032 -0.00003 0.00063 -0.00098 -0.00035 -1.35068 D87 -0.34997 0.00001 0.00117 0.00043 0.00160 -0.34837 D88 -2.49112 -0.00001 0.00130 0.00040 0.00170 -2.48941 D89 1.71513 0.00000 0.00128 0.00042 0.00170 1.71683 D90 -0.51430 -0.00006 -0.00180 -0.00265 -0.00445 -0.51874 D91 -2.81495 -0.00010 -0.00183 -0.00288 -0.00471 -2.81966 D92 1.36765 -0.00008 -0.00170 -0.00267 -0.00437 1.36328 D93 2.73378 -0.00003 -0.00056 -0.00005 -0.00061 2.73317 D94 -1.28976 -0.00001 -0.00060 0.00012 -0.00048 -1.29024 D95 0.83675 -0.00003 -0.00057 0.00001 -0.00056 0.83618 D96 -1.32160 -0.00002 -0.00059 -0.00035 -0.00095 -1.32255 D97 2.64708 -0.00002 -0.00072 -0.00026 -0.00098 2.64610 D98 0.78892 -0.00001 -0.00060 -0.00027 -0.00087 0.78804 D99 2.14084 0.00001 -0.00030 -0.00037 -0.00067 2.14016 D100 -0.18410 0.00001 -0.00023 -0.00032 -0.00055 -0.18465 D101 -2.26549 -0.00003 -0.00026 -0.00059 -0.00085 -2.26634 D102 3.13470 0.00001 0.00030 0.00005 0.00036 3.13506 D103 -1.26594 0.00001 0.00031 0.00021 0.00052 -1.26542 D104 0.96926 0.00001 0.00041 0.00022 0.00063 0.96989 D105 -1.25110 0.00002 0.00013 0.00015 0.00028 -1.25082 D106 0.96593 -0.00000 -0.00009 0.00008 -0.00002 0.96591 D107 -3.13684 -0.00001 -0.00004 0.00008 0.00004 -3.13680 Item Value Threshold Converged? Maximum Force 0.000219 0.002500 YES RMS Force 0.000025 0.001667 YES Maximum Displacement 0.017178 0.010000 NO RMS Displacement 0.004460 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.365047 0.000000 3 C 7.055661 4.589421 0.000000 4 C 2.668988 2.122019 6.083612 0.000000 5 C 2.305820 3.517377 7.331648 1.410126 0.000000 6 C 2.226524 2.206766 5.283452 1.397447 2.383641 7 C 6.499452 4.139560 1.523805 5.656472 6.947810 8 C 5.938924 4.728442 2.569440 5.763411 6.893443 9 C 4.405724 3.786473 3.243087 4.403191 5.435405 10 C 4.423304 2.548364 3.404067 3.635679 4.882985 11 N 3.538881 4.281284 8.333910 2.418321 1.353248 12 N 1.337401 4.438408 7.743031 2.377918 1.348029 13 N 1.339023 3.528562 5.847338 2.442648 2.813575 14 N 4.029833 1.310785 5.729774 1.381492 2.555013 15 N 3.568312 1.388575 4.186547 2.206245 3.523650 16 O 6.440659 5.423152 3.754373 6.433686 7.538592 17 O 3.974391 4.639457 4.566907 4.745905 5.521648 18 O 11.018046 7.582143 6.231035 9.032266 10.046585 19 O 8.857761 5.957810 5.335032 7.020762 7.887083 20 O 7.881203 3.755145 3.663359 5.742756 7.060254 21 O 9.463344 5.612365 5.754990 7.147420 8.199970 22 O 6.565603 3.545468 3.031016 4.853538 5.969275 23 O 5.689438 2.787254 2.419200 4.465997 5.823665 24 O 7.836855 4.623903 1.448899 6.398515 7.709012 25 O 9.069259 5.582424 3.727263 7.233821 8.412829 26 P 9.505150 6.004057 5.185255 7.456648 8.496277 27 P 7.580551 4.033558 2.644035 5.768527 7.023849 28 H 1.087581 5.399302 7.704413 3.756329 3.269760 29 H 5.425076 1.079984 4.256048 3.176789 4.549754 30 H 7.877161 5.673707 1.093650 7.105596 8.316521 31 H 6.404847 4.320242 1.092954 5.536963 6.685515 32 H 7.419715 4.824481 2.145919 6.497530 7.827665 33 H 6.431972 5.564414 2.663879 6.473652 7.522859 34 H 4.285828 3.749303 3.013203 4.224657 5.192141 35 H 4.664742 3.081334 4.233721 4.051695 5.229339 36 H 3.835094 5.259858 9.172927 3.313788 2.036851 37 H 4.345259 4.086432 8.250890 2.622425 2.046024 38 H 7.398869 6.168550 3.879196 7.321370 8.462547 39 H 2.997009 4.349051 5.107753 4.052048 4.671433 40 H 11.165117 8.004882 6.326711 9.342172 10.307502 41 H 7.883201 5.120342 4.692786 6.115029 6.993063 42 H 8.378747 4.206713 4.539559 6.077270 7.316485 6 7 8 9 10 6 C 0.000000 7 C 4.687835 0.000000 8 C 4.541893 1.544415 0.000000 9 C 3.108519 2.390177 1.537608 0.000000 10 C 2.546725 2.344974 2.370294 1.547226 0.000000 11 N 3.647340 8.043520 8.128277 6.709089 6.048740 12 N 2.683884 7.294011 6.950462 5.421276 5.188156 13 N 1.345831 5.192768 4.634631 3.106638 3.116364 14 N 2.294501 5.392092 5.864640 4.739318 3.660767 15 N 1.379951 3.511305 3.688570 2.531560 1.463213 16 O 5.162539 2.446811 1.415716 2.390113 2.911611 17 O 3.350138 3.644756 2.432589 1.389476 2.491768 18 O 9.202971 7.431070 8.734670 8.916599 8.486541 19 O 7.264414 6.502887 7.576035 7.389491 7.058045 20 O 5.715456 4.004890 5.452540 5.522739 4.565935 21 O 7.518674 6.542543 7.913358 7.837425 7.028907 22 O 4.755267 3.902342 4.906519 4.617689 4.238278 23 O 3.649348 1.439204 2.387971 2.365848 1.419941 24 O 5.862268 2.427585 3.825393 4.391396 4.106039 25 O 7.136422 4.871249 6.205816 6.471535 6.058740 26 P 7.655480 6.260598 7.557551 7.583315 7.052373 27 P 5.571793 3.520880 4.856613 4.969176 4.432264 28 H 3.213900 7.127301 6.363471 4.870931 5.141308 29 H 3.231556 3.871962 4.782382 4.161656 2.825651 30 H 6.235790 2.167131 2.877420 3.865409 4.289050 31 H 4.779040 2.178465 2.818002 3.029534 3.372277 32 H 5.563128 1.096661 2.187670 3.295864 3.086477 33 H 5.248087 2.213432 1.099790 2.191104 3.341466 34 H 3.064533 2.702609 2.148875 1.104476 2.147575 35 H 2.974671 2.926848 2.784914 2.175823 1.097157 36 H 4.418756 8.910570 8.902603 7.440150 6.902361 37 H 3.995196 8.042480 8.316559 6.985793 6.181933 38 H 6.080347 2.703244 1.950061 3.238716 3.732344 39 H 2.680349 4.277085 3.264814 1.912093 2.668485 40 H 9.456824 7.644458 8.851366 9.045131 8.774117 41 H 6.310076 5.790842 6.779371 6.487141 6.183959 42 H 6.255262 4.977807 6.404601 6.387015 5.401252 11 12 13 14 15 11 N 0.000000 12 N 2.324920 0.000000 13 N 4.165891 2.410396 0.000000 14 N 3.065182 3.717178 3.588590 0.000000 15 N 4.624103 4.041596 2.459977 2.261531 0.000000 16 O 8.798631 7.523116 5.141389 6.571979 4.351097 17 O 6.865067 5.190269 2.797505 5.396069 3.259994 18 O 10.291261 10.994420 10.237948 8.047077 8.298986 19 O 8.131562 8.766828 8.227299 6.222638 6.607604 20 O 7.582021 8.025792 6.882742 4.643090 4.509818 21 O 8.344044 9.304927 8.722989 5.972504 6.608606 22 O 6.588092 6.737923 5.709402 4.181424 3.923680 23 O 6.852232 6.325749 4.419293 4.077980 2.326497 24 O 8.545141 8.338286 6.673658 5.739063 4.648700 25 O 8.927496 9.257118 8.122867 6.334524 6.088574 26 P 8.769455 9.466228 8.731088 6.457853 6.764891 27 P 7.661528 7.834805 6.575839 4.920101 4.463499 28 H 4.381411 2.057674 2.060002 5.116438 4.487851 29 H 5.193718 5.514752 4.513439 2.129123 2.149579 30 H 9.348626 8.642885 6.667250 6.809573 5.193323 31 H 7.678358 7.051631 5.291239 5.308438 3.874199 32 H 8.895150 8.213682 6.094689 6.123529 4.319649 33 H 8.766495 7.486271 5.200312 6.642300 4.522857 34 H 6.418614 5.203597 3.112504 4.574907 2.632869 35 H 6.390358 5.468622 3.396868 4.122228 2.097603 36 H 1.009095 2.505831 4.709870 4.062485 5.507591 37 H 1.008984 3.233000 4.764739 2.783469 4.721955 38 H 9.706590 8.476992 6.097534 7.369987 5.189867 39 H 6.024015 4.238991 1.880293 4.893131 2.975541 40 H 10.587448 11.178052 10.407639 8.461580 8.612910 41 H 7.321568 7.831465 7.246798 5.396752 5.694580 42 H 7.672068 8.379464 7.482007 4.872718 5.152433 16 17 18 19 20 16 O 0.000000 17 O 2.691506 0.000000 18 O 9.870712 10.270127 0.000000 19 O 8.849488 8.642723 2.503653 0.000000 20 O 6.282662 6.850134 4.564753 4.112728 0.000000 21 O 8.927117 9.155985 2.596141 2.658189 2.829255 22 O 6.149523 5.899803 4.548419 2.827202 2.648797 23 O 3.088920 3.610564 7.384462 6.266018 3.395882 24 O 4.840509 5.767599 5.064038 4.548002 2.508730 25 O 7.312775 7.848671 2.561901 2.548426 2.547404 26 P 8.697817 8.923605 1.591154 1.599448 3.228174 27 P 5.949303 6.344636 4.081315 3.237510 1.592821 28 H 6.778272 4.165854 11.911298 9.722412 8.846624 29 H 5.460119 5.195318 6.898765 5.564906 2.789603 30 H 3.951608 5.059362 6.518787 5.857446 4.505604 31 H 4.182824 4.322205 6.176913 4.881020 3.934845 32 H 2.536483 4.404931 7.669088 7.073895 4.167397 33 H 2.085616 2.871311 8.826032 7.677022 6.041650 34 H 3.322208 2.079371 8.316917 6.621992 5.365618 35 H 2.766835 2.642478 9.364175 8.046440 5.199971 36 H 9.573616 7.480485 11.054824 8.822754 8.540301 37 H 9.035183 7.320343 9.664188 7.587418 7.080997 38 H 0.969527 3.598993 9.960522 9.151036 6.536702 39 H 3.605504 0.987467 10.437480 8.642489 7.028696 40 H 10.050902 10.373485 0.972435 2.503514 5.188041 41 H 8.070214 7.711071 3.342482 0.989751 3.761608 42 H 7.258870 7.698858 4.061705 3.763204 0.990102 21 22 23 24 25 21 O 0.000000 22 O 3.566964 0.000000 23 O 6.024487 3.526329 0.000000 24 O 4.528670 2.628575 2.826576 0.000000 25 O 2.560202 2.560218 4.893139 2.516856 0.000000 26 P 1.481632 3.113635 6.024354 4.045614 1.649172 27 P 3.121113 1.489791 3.308889 1.585994 1.649993 28 H 10.460931 7.436269 6.461414 8.609474 9.937113 29 H 4.852739 3.241716 2.519102 3.999079 4.878893 30 H 6.426875 3.887786 3.371212 2.037722 4.140088 31 H 5.714663 2.505330 2.715923 2.086012 3.800945 32 H 6.813305 4.639863 2.056653 2.649891 5.132203 33 H 8.311448 5.184619 3.302429 4.072852 6.368018 34 H 7.387115 3.957758 2.713810 4.170911 5.981824 35 H 7.788358 5.247292 2.073870 4.884723 6.922835 36 H 9.182953 7.407418 7.766622 9.438444 9.776324 37 H 7.627341 6.251769 6.799359 8.291158 8.449829 38 H 9.182268 6.565647 3.619530 4.903621 7.418282 39 H 9.194568 5.943806 3.964346 6.216189 8.103399 40 H 3.411605 4.733328 7.718916 5.304513 2.903005 41 H 2.977821 1.979806 5.495928 4.079269 2.594670 42 H 1.973935 2.980549 4.319502 3.329871 2.575414 26 27 28 29 30 26 P 0.000000 27 P 2.762427 0.000000 28 H 10.427657 8.462125 0.000000 29 H 5.348024 3.363118 6.443101 0.000000 30 H 5.693828 3.419600 8.436847 5.339951 0.000000 31 H 5.055875 2.689565 7.040563 4.185947 1.787165 32 H 6.603948 3.936656 8.044212 4.387560 2.475421 33 H 7.766486 5.197718 6.749737 5.637545 2.605960 34 H 7.002428 4.563780 4.781009 4.172918 3.658049 35 H 7.932211 5.299913 5.313552 3.329024 5.034228 36 H 9.565173 8.551338 4.487130 6.188606 10.160332 37 H 8.158611 7.270226 5.265229 4.857315 9.294757 38 H 8.897799 6.190407 7.725608 6.079733 3.845346 39 H 9.027967 6.566968 3.193612 5.078780 5.715839 40 H 2.162280 4.434736 12.006435 7.405067 6.509598 41 H 2.136736 2.754996 8.741110 4.828028 5.314202 42 H 2.732530 2.132622 9.381177 3.264040 5.349265 31 32 33 34 35 31 H 0.000000 32 H 3.069688 0.000000 33 H 2.796459 2.804609 0.000000 34 H 2.443537 3.761054 2.413538 0.000000 35 H 4.363555 3.369963 3.844048 3.049708 0.000000 36 H 8.461275 9.793865 9.486671 7.111332 7.236178 37 H 7.633344 8.851072 8.983371 6.669690 6.569462 38 H 4.483197 2.461986 2.302441 4.056443 3.604013 39 H 4.715766 5.111273 3.725013 2.304645 2.847890 40 H 6.183617 7.944096 8.826552 8.365683 9.707093 41 H 4.127645 6.460215 6.908233 5.696493 7.195489 42 H 4.706738 5.153926 6.971167 6.156219 6.037333 36 37 38 39 40 36 H 0.000000 37 H 1.742649 0.000000 38 H 10.498182 9.903650 0.000000 39 H 6.585675 6.554638 4.540638 0.000000 40 H 11.306593 10.012852 10.127968 10.550816 0.000000 41 H 8.024862 6.844588 8.437145 7.678312 3.368861 42 H 8.611583 7.060672 7.526283 7.804123 4.793533 41 42 41 H 0.000000 42 H 3.583440 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.917669 -1.344400 -1.028520 2 6 0 1.241551 -0.975042 1.295994 3 6 0 -0.968105 2.530651 -0.676396 4 6 0 2.814109 -2.104670 0.427682 5 6 0 3.730112 -3.063160 -0.052620 6 6 0 3.081470 -0.774179 0.094259 7 6 0 0.163404 2.890055 0.278852 8 6 0 1.428335 3.423758 -0.428489 9 6 0 2.250338 2.137109 -0.610375 10 6 0 1.928496 1.409633 0.716691 11 7 0 3.599385 -4.382405 0.219014 12 7 0 4.782601 -2.653110 -0.788356 13 7 0 4.126522 -0.338895 -0.633514 14 7 0 1.658808 -2.211983 1.177536 15 7 0 2.050658 -0.047114 0.653783 16 8 0 2.161661 4.295827 0.411736 17 8 0 3.593549 2.398732 -0.851169 18 8 0 -6.088777 -1.019461 -0.641328 19 8 0 -3.910107 -1.828771 -1.572292 20 8 0 -2.333627 0.100083 1.700133 21 8 0 -4.300227 -1.829604 1.057114 22 8 0 -1.580122 -0.436056 -0.781986 23 8 0 0.571277 1.714382 1.001858 24 8 0 -2.084685 1.996509 0.076765 25 8 0 -3.958067 0.347117 -0.246514 26 15 0 -4.554706 -1.190321 -0.255057 27 15 0 -2.357199 0.435517 0.143210 28 1 0 5.781773 -1.060659 -1.624883 29 1 0 0.348101 -0.659647 1.814297 30 1 0 -1.349944 3.424725 -1.177295 31 1 0 -0.648510 1.799469 -1.423243 32 1 0 -0.208005 3.617659 1.010503 33 1 0 1.203953 3.894192 -1.396931 34 1 0 1.782372 1.551116 -1.421231 35 1 0 2.579795 1.792059 1.512501 36 1 0 4.204563 -5.033203 -0.258999 37 1 0 2.747122 -4.717410 0.642649 38 1 0 1.667484 5.126066 0.492212 39 1 0 4.031989 1.516761 -0.921800 40 1 0 -6.223124 -0.871112 -1.592944 41 1 0 -2.940723 -1.629402 -1.584683 42 1 0 -2.915360 -0.682593 1.871319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2379728 0.1059736 0.0797007 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3168.4044906481 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96078664 A.U. after 8 cycles Convg = 0.5501D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000154202 RMS 0.000025589 Step number 58 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 1.23D-02 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00234 0.00302 0.00323 0.00476 0.00587 Eigenvalues --- 0.00632 0.00777 0.00811 0.01497 0.01752 Eigenvalues --- 0.01928 0.02109 0.02190 0.02235 0.02381 Eigenvalues --- 0.02406 0.02804 0.02860 0.02909 0.02981 Eigenvalues --- 0.03083 0.03486 0.04240 0.04374 0.04937 Eigenvalues --- 0.05174 0.05322 0.05533 0.05588 0.05649 Eigenvalues --- 0.05928 0.06025 0.06171 0.06459 0.06893 Eigenvalues --- 0.07219 0.07726 0.07799 0.09754 0.10682 Eigenvalues --- 0.11846 0.12754 0.13736 0.14169 0.14365 Eigenvalues --- 0.14819 0.15310 0.15975 0.15999 0.16001 Eigenvalues --- 0.16025 0.16087 0.16315 0.16389 0.16493 Eigenvalues --- 0.16910 0.17520 0.17871 0.18595 0.19348 Eigenvalues --- 0.20056 0.20775 0.22445 0.23150 0.23760 Eigenvalues --- 0.23909 0.24355 0.24629 0.25019 0.25040 Eigenvalues --- 0.25476 0.25721 0.26054 0.26673 0.27732 Eigenvalues --- 0.28626 0.30290 0.32530 0.33970 0.34075 Eigenvalues --- 0.34235 0.34262 0.34305 0.34329 0.36913 Eigenvalues --- 0.39240 0.39671 0.40462 0.40976 0.42713 Eigenvalues --- 0.43256 0.44153 0.44628 0.45638 0.47994 Eigenvalues --- 0.49727 0.50346 0.51054 0.51200 0.51503 Eigenvalues --- 0.52237 0.52973 0.53980 0.54753 0.55730 Eigenvalues --- 0.57175 0.61139 0.62172 0.63820 0.65072 Eigenvalues --- 0.73346 0.76399 0.79578 0.81018 0.89775 Eigenvalues --- 0.94162 0.98653 0.99652 1.00683 1.01870 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.426 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.87081 0.06769 -0.61015 -0.28321 0.00307 DIIS coeff's: -0.00799 -0.01062 -0.06325 0.05716 0.01230 DIIS coeff's: -0.07944 0.07177 -0.01783 -0.01029 Cosine: 0.797 > 0.500 Length: 1.381 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00389830 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52732 0.00000 -0.00003 0.00001 -0.00002 2.52730 R2 2.53039 0.00000 0.00001 0.00001 0.00002 2.53040 R3 2.05523 -0.00001 0.00001 -0.00001 -0.00001 2.05522 R4 2.47703 0.00002 -0.00007 0.00002 -0.00004 2.47698 R5 2.62403 -0.00005 0.00017 -0.00009 0.00008 2.62410 R6 2.04087 -0.00001 -0.00000 0.00000 -0.00000 2.04087 R7 2.87957 0.00004 0.00001 -0.00002 -0.00001 2.87956 R8 2.73802 0.00005 0.00001 0.00010 0.00011 2.73814 R9 2.06670 -0.00001 0.00004 -0.00005 -0.00001 2.06669 R10 2.06538 -0.00001 0.00002 -0.00001 0.00001 2.06540 R11 2.66475 0.00000 -0.00001 -0.00000 -0.00002 2.66474 R12 2.64079 0.00001 -0.00002 0.00001 -0.00001 2.64078 R13 2.61064 -0.00003 -0.00000 -0.00001 -0.00002 2.61062 R14 2.55727 -0.00002 -0.00013 -0.00003 -0.00017 2.55710 R15 2.54740 0.00000 0.00004 0.00001 0.00005 2.54746 R16 2.54325 0.00001 0.00004 0.00000 0.00004 2.54329 R17 2.60773 -0.00000 0.00002 -0.00002 -0.00000 2.60773 R18 2.91852 -0.00000 0.00005 -0.00005 0.00000 2.91852 R19 2.71970 0.00005 -0.00014 0.00005 -0.00008 2.71962 R20 2.07239 -0.00001 0.00005 -0.00003 0.00002 2.07241 R21 2.90566 -0.00004 -0.00010 -0.00002 -0.00012 2.90554 R22 2.67531 0.00000 -0.00003 -0.00000 -0.00003 2.67528 R23 2.07830 -0.00000 0.00003 -0.00001 0.00002 2.07832 R24 2.92383 -0.00000 0.00017 -0.00010 0.00007 2.92390 R25 2.62573 -0.00003 -0.00002 -0.00001 -0.00003 2.62570 R26 2.08716 0.00000 0.00003 -0.00002 0.00001 2.08716 R27 2.76507 0.00002 0.00011 -0.00009 0.00002 2.76509 R28 2.68330 0.00003 0.00011 -0.00002 0.00008 2.68339 R29 2.07333 -0.00001 -0.00002 -0.00004 -0.00005 2.07327 R30 1.90691 -0.00002 -0.00003 -0.00003 -0.00006 1.90685 R31 1.90670 -0.00002 -0.00004 -0.00002 -0.00006 1.90664 R32 1.83214 -0.00000 0.00002 0.00000 0.00002 1.83216 R33 1.86604 0.00001 0.00002 -0.00000 0.00001 1.86606 R34 3.00685 0.00003 -0.00011 -0.00002 -0.00014 3.00671 R35 1.83764 -0.00002 -0.00001 -0.00001 -0.00003 1.83761 R36 3.02252 -0.00001 -0.00011 -0.00016 -0.00027 3.02225 R37 1.87036 -0.00008 0.00038 -0.00003 0.00034 1.87070 R38 3.01000 0.00002 0.00017 -0.00004 0.00013 3.01013 R39 1.87102 -0.00005 0.00021 -0.00008 0.00013 1.87115 R40 2.79988 -0.00004 0.00007 -0.00004 0.00003 2.79991 R41 2.81530 -0.00002 0.00005 0.00003 0.00008 2.81538 R42 2.99709 -0.00001 0.00030 -0.00007 0.00024 2.99733 R43 3.11648 0.00009 -0.00027 0.00023 -0.00004 3.11644 R44 3.11804 -0.00015 0.00005 -0.00023 -0.00018 3.11786 A1 2.24231 0.00000 0.00003 0.00001 0.00004 2.24235 A2 2.01973 -0.00000 -0.00001 -0.00000 -0.00001 2.01972 A3 2.02114 -0.00000 -0.00002 -0.00001 -0.00003 2.02111 A4 1.98595 0.00001 -0.00004 0.00000 -0.00004 1.98591 A5 2.19235 -0.00000 0.00000 0.00002 0.00002 2.19237 A6 2.10465 -0.00001 0.00004 -0.00003 0.00000 2.10465 A7 1.91063 0.00007 -0.00007 0.00007 0.00000 1.91063 A8 1.93216 -0.00004 0.00047 -0.00021 0.00027 1.93243 A9 1.94875 -0.00000 -0.00015 0.00003 -0.00012 1.94863 A10 1.84460 -0.00004 -0.00008 -0.00007 -0.00015 1.84445 A11 1.91126 -0.00000 -0.00006 0.00017 0.00010 1.91136 A12 1.91350 0.00001 -0.00011 0.00001 -0.00010 1.91340 A13 2.02818 0.00001 0.00003 0.00002 0.00006 2.02824 A14 2.31218 -0.00001 -0.00005 -0.00002 -0.00007 2.31211 A15 1.94277 -0.00000 0.00001 0.00000 0.00001 1.94279 A16 2.13119 -0.00001 0.00004 -0.00003 0.00001 2.13120 A17 2.07866 0.00000 0.00000 -0.00001 -0.00001 2.07865 A18 2.07318 0.00000 -0.00004 0.00004 0.00000 2.07319 A19 2.19632 -0.00002 -0.00003 -0.00002 -0.00005 2.19627 A20 1.83587 0.00000 0.00001 -0.00003 -0.00002 1.83585 A21 2.25093 0.00002 0.00003 0.00004 0.00007 2.25100 A22 1.98512 -0.00005 0.00036 -0.00019 0.00018 1.98530 A23 1.90996 0.00008 -0.00018 0.00015 -0.00002 1.90993 A24 1.89994 -0.00001 0.00003 -0.00011 -0.00008 1.89986 A25 1.85486 -0.00002 -0.00006 0.00002 -0.00004 1.85482 A26 1.93229 0.00002 -0.00021 0.00023 0.00003 1.93231 A27 1.87843 -0.00001 0.00004 -0.00011 -0.00007 1.87836 A28 1.77508 0.00002 -0.00011 0.00003 -0.00008 1.77500 A29 1.94475 0.00001 -0.00002 0.00002 0.00001 1.94476 A30 1.96494 -0.00002 0.00002 -0.00005 -0.00002 1.96492 A31 1.88467 -0.00004 -0.00004 -0.00002 -0.00005 1.88461 A32 1.94211 0.00001 0.00001 0.00007 0.00008 1.94219 A33 1.94422 0.00001 0.00011 -0.00005 0.00006 1.94428 A34 1.75257 0.00000 0.00022 -0.00009 0.00012 1.75269 A35 1.96031 -0.00002 0.00005 0.00002 0.00008 1.96039 A36 1.88000 0.00001 -0.00007 0.00017 0.00011 1.88011 A37 2.02445 -0.00000 -0.00028 0.00003 -0.00025 2.02421 A38 1.86721 0.00000 0.00003 -0.00004 -0.00002 1.86720 A39 1.96304 0.00000 0.00008 -0.00008 -0.00000 1.96303 A40 1.99749 0.00001 -0.00037 0.00009 -0.00027 1.99722 A41 1.84436 -0.00000 0.00011 0.00005 0.00014 1.84451 A42 1.91215 -0.00001 0.00006 -0.00000 0.00006 1.91221 A43 1.87770 0.00001 0.00030 -0.00009 0.00022 1.87792 A44 1.90566 -0.00001 0.00007 -0.00007 -0.00000 1.90566 A45 1.92509 0.00000 -0.00018 0.00002 -0.00015 1.92493 A46 2.06656 0.00001 0.00027 0.00012 0.00038 2.06695 A47 2.08238 -0.00000 0.00033 0.00009 0.00042 2.08279 A48 2.08441 0.00000 0.00035 0.00012 0.00046 2.08487 A49 2.06522 -0.00000 -0.00003 -0.00000 -0.00003 2.06518 A50 1.95567 0.00001 0.00000 0.00000 0.00000 1.95567 A51 1.81518 -0.00001 0.00004 -0.00001 0.00003 1.81521 A52 1.84492 -0.00000 -0.00002 0.00003 0.00001 1.84493 A53 2.21027 -0.00002 0.00026 -0.00012 0.00014 2.21041 A54 2.21974 0.00003 -0.00010 0.00008 -0.00002 2.21972 A55 1.88887 0.00000 -0.00002 0.00002 -0.00000 1.88886 A56 1.84777 -0.00002 -0.00002 -0.00017 -0.00019 1.84758 A57 1.96833 -0.00001 0.00022 0.00013 0.00035 1.96868 A58 1.90141 -0.00000 -0.00010 0.00010 0.00000 1.90141 A59 1.90369 -0.00001 -0.00012 -0.00008 -0.00020 1.90349 A60 1.92337 -0.00001 0.00020 -0.00012 0.00005 1.92342 A61 2.11418 0.00010 -0.00053 0.00034 -0.00019 2.11399 A62 1.98469 0.00003 -0.00013 0.00024 0.00011 1.98480 A63 1.80441 0.00002 0.00017 0.00024 0.00041 1.80482 A64 2.01188 -0.00002 -0.00017 -0.00024 -0.00041 2.01147 A65 1.82343 0.00001 -0.00005 0.00007 0.00002 1.82345 A66 2.08049 0.00000 0.00006 0.00003 0.00009 2.08058 A67 1.80348 -0.00005 0.00030 -0.00026 0.00004 1.80351 A68 1.91295 0.00003 -0.00027 0.00017 -0.00010 1.91285 A69 2.06702 0.00003 -0.00031 0.00012 -0.00019 2.06683 A70 1.81902 -0.00000 0.00023 0.00008 0.00032 1.81933 A71 1.80693 -0.00000 -0.00006 -0.00002 -0.00009 1.80685 A72 2.04898 -0.00001 0.00009 -0.00011 -0.00001 2.04896 A73 1.90503 -0.00002 0.00015 -0.00006 0.00009 1.90512 A74 1.78191 0.00001 -0.00011 -0.00002 -0.00013 1.78177 D1 -0.00446 0.00000 -0.00005 0.00017 0.00012 -0.00434 D2 3.14028 -0.00000 -0.00000 0.00005 0.00005 3.14033 D3 0.00016 0.00000 0.00001 -0.00006 -0.00004 0.00011 D4 3.13861 0.00000 -0.00003 0.00006 0.00003 3.13864 D5 0.01004 0.00004 0.00010 -0.00002 0.00007 0.01011 D6 3.12820 0.00001 -0.00015 -0.00028 -0.00043 3.12777 D7 -0.01374 -0.00003 0.00014 -0.00009 0.00005 -0.01369 D8 -3.02495 -0.00004 -0.00083 -0.00008 -0.00091 -3.02585 D9 -3.13321 -0.00000 0.00037 0.00016 0.00053 -3.13268 D10 0.13877 -0.00002 -0.00059 0.00016 -0.00043 0.13834 D11 3.10509 0.00005 0.00092 0.00002 0.00094 3.10603 D12 1.03386 0.00005 0.00089 -0.00000 0.00089 1.03475 D13 -1.01473 0.00003 0.00093 0.00011 0.00104 -1.01369 D14 -1.15144 0.00002 0.00106 -0.00014 0.00091 -1.15053 D15 3.06051 0.00002 0.00102 -0.00016 0.00087 3.06138 D16 1.01192 -0.00000 0.00106 -0.00005 0.00101 1.01294 D17 0.98575 0.00000 0.00115 -0.00026 0.00089 0.98663 D18 -1.08549 0.00001 0.00112 -0.00028 0.00084 -1.08465 D19 -3.13407 -0.00002 0.00116 -0.00017 0.00099 -3.13308 D20 -1.77180 -0.00004 0.00118 0.00109 0.00227 -1.76953 D21 2.42986 -0.00001 0.00070 0.00134 0.00204 2.43190 D22 0.37001 -0.00000 0.00091 0.00128 0.00219 0.37220 D23 3.12095 0.00001 0.00034 -0.00013 0.00021 3.12116 D24 -0.00177 -0.00000 0.00008 -0.00013 -0.00005 -0.00183 D25 -0.03200 -0.00001 0.00025 0.00005 0.00030 -0.03170 D26 3.12846 -0.00002 -0.00001 0.00005 0.00004 3.12850 D27 -0.00280 0.00000 -0.00013 0.00026 0.00014 -0.00266 D28 3.12708 0.00001 0.00031 -0.00004 0.00028 3.12736 D29 -3.13540 0.00002 -0.00006 0.00012 0.00006 -3.13534 D30 -0.00552 0.00002 0.00038 -0.00018 0.00020 -0.00532 D31 -3.13320 -0.00002 -0.00021 -0.00005 -0.00026 -3.13346 D32 -0.00254 -0.00003 -0.00030 0.00013 -0.00017 -0.00272 D33 2.98935 0.00001 0.00135 0.00059 0.00194 2.99129 D34 0.18331 -0.00001 -0.00178 -0.00050 -0.00228 0.18103 D35 -0.17106 0.00002 0.00161 0.00059 0.00220 -0.16886 D36 -2.97710 -0.00000 -0.00152 -0.00050 -0.00202 -2.97912 D37 0.00500 -0.00000 -0.00000 -0.00006 -0.00006 0.00494 D38 -3.11835 -0.00001 -0.00026 -0.00005 -0.00031 -3.11866 D39 0.00356 -0.00000 0.00008 -0.00017 -0.00009 0.00347 D40 -3.12349 -0.00001 -0.00046 0.00020 -0.00026 -3.12375 D41 0.01087 0.00000 -0.00030 0.00015 -0.00015 0.01072 D42 3.02114 0.00001 0.00070 0.00013 0.00083 3.02197 D43 3.14024 0.00001 0.00015 -0.00016 -0.00000 3.14024 D44 -0.13267 0.00001 0.00116 -0.00018 0.00098 -0.13169 D45 -1.61966 -0.00005 0.00119 -0.00026 0.00092 -1.61874 D46 2.65928 -0.00003 0.00130 -0.00027 0.00103 2.66031 D47 0.46034 -0.00003 0.00114 -0.00018 0.00096 0.46130 D48 0.48286 0.00000 0.00114 -0.00016 0.00097 0.48383 D49 -1.52139 0.00003 0.00125 -0.00017 0.00108 -1.52031 D50 2.56286 0.00002 0.00109 -0.00009 0.00101 2.56387 D51 2.51777 -0.00001 0.00104 -0.00016 0.00088 2.51865 D52 0.51353 0.00001 0.00115 -0.00017 0.00098 0.51451 D53 -1.68541 0.00001 0.00100 -0.00009 0.00091 -1.68450 D54 2.06315 -0.00002 -0.00163 0.00023 -0.00140 2.06175 D55 -0.08728 0.00000 -0.00193 0.00035 -0.00158 -0.08886 D56 -2.15798 -0.00000 -0.00168 0.00012 -0.00155 -2.15953 D57 -0.65740 -0.00001 -0.00003 -0.00005 -0.00008 -0.65748 D58 -2.81912 -0.00000 0.00014 -0.00003 0.00011 -2.81901 D59 1.29293 -0.00000 0.00006 -0.00007 -0.00001 1.29292 D60 1.39079 -0.00000 -0.00012 -0.00001 -0.00013 1.39066 D61 -0.77093 0.00001 0.00005 0.00000 0.00006 -0.77088 D62 -2.94206 0.00001 -0.00002 -0.00004 -0.00006 -2.94213 D63 -2.75355 -0.00001 -0.00000 -0.00004 -0.00004 -2.75359 D64 1.36791 0.00000 0.00017 -0.00003 0.00015 1.36806 D65 -0.80322 0.00000 0.00009 -0.00007 0.00002 -0.80319 D66 -1.25596 0.00001 0.00236 -0.00001 0.00234 -1.25361 D67 3.09191 -0.00001 0.00252 -0.00006 0.00247 3.09438 D68 0.95436 -0.00000 0.00246 -0.00010 0.00237 0.95673 D69 2.69619 0.00002 -0.00088 0.00025 -0.00063 2.69556 D70 0.63356 0.00000 -0.00112 0.00027 -0.00085 0.63271 D71 -1.44026 0.00000 -0.00100 0.00022 -0.00078 -1.44104 D72 -1.47032 -0.00000 -0.00081 0.00023 -0.00058 -1.47090 D73 2.75023 -0.00002 -0.00105 0.00025 -0.00080 2.74943 D74 0.67642 -0.00002 -0.00093 0.00020 -0.00073 0.67569 D75 0.73598 0.00000 -0.00090 0.00011 -0.00079 0.73520 D76 -1.32665 -0.00001 -0.00114 0.00013 -0.00100 -1.32765 D77 2.88272 -0.00001 -0.00102 0.00008 -0.00094 2.88178 D78 3.10944 -0.00000 0.00119 -0.00028 0.00091 3.11035 D79 1.10790 0.00001 0.00106 -0.00020 0.00087 1.10877 D80 -1.04931 0.00000 0.00119 -0.00009 0.00110 -1.04821 D81 -2.49979 -0.00002 0.00070 -0.00020 0.00051 -2.49928 D82 0.79956 -0.00004 -0.00048 -0.00018 -0.00066 0.79890 D83 -0.45617 -0.00001 0.00082 -0.00014 0.00068 -0.45549 D84 2.84317 -0.00003 -0.00036 -0.00013 -0.00049 2.84268 D85 1.63316 -0.00001 0.00082 -0.00020 0.00062 1.63378 D86 -1.35068 -0.00002 -0.00036 -0.00019 -0.00055 -1.35123 D87 -0.34837 0.00000 0.00195 -0.00040 0.00155 -0.34681 D88 -2.48941 -0.00002 0.00216 -0.00049 0.00167 -2.48774 D89 1.71683 -0.00001 0.00200 -0.00037 0.00163 1.71846 D90 -0.51874 -0.00005 -0.00706 -0.00412 -0.01118 -0.52992 D91 -2.81966 -0.00006 -0.00716 -0.00418 -0.01134 -2.83100 D92 1.36328 -0.00009 -0.00669 -0.00430 -0.01099 1.35229 D93 2.73317 -0.00001 0.00013 -0.00068 -0.00055 2.73262 D94 -1.29024 -0.00002 0.00010 -0.00077 -0.00067 -1.29091 D95 0.83618 -0.00002 0.00003 -0.00075 -0.00072 0.83547 D96 -1.32255 -0.00001 -0.00131 -0.00089 -0.00220 -1.32475 D97 2.64610 -0.00002 -0.00142 -0.00091 -0.00233 2.64378 D98 0.78804 -0.00002 -0.00135 -0.00091 -0.00226 0.78579 D99 2.14016 0.00001 0.00035 -0.00002 0.00034 2.14050 D100 -0.18465 -0.00002 0.00048 -0.00017 0.00031 -0.18434 D101 -2.26634 0.00001 0.00032 -0.00002 0.00030 -2.26604 D102 3.13506 0.00000 0.00032 0.00023 0.00055 3.13561 D103 -1.26542 0.00001 0.00059 0.00042 0.00102 -1.26441 D104 0.96989 0.00001 0.00070 0.00038 0.00109 0.97098 D105 -1.25082 -0.00002 -0.00009 0.00010 0.00001 -1.25081 D106 0.96591 0.00001 -0.00041 0.00019 -0.00022 0.96569 D107 -3.13680 -0.00001 -0.00029 0.00002 -0.00026 -3.13707 Item Value Threshold Converged? Maximum Force 0.000154 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.016967 0.010000 NO RMS Displacement 0.003897 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.365085 0.000000 3 C 7.053133 4.587321 0.000000 4 C 2.668953 2.122018 6.080672 0.000000 5 C 2.305813 3.517354 7.328476 1.410118 0.000000 6 C 2.226550 2.206806 5.281067 1.397443 2.383672 7 C 6.498704 4.139117 1.523799 5.655620 6.946875 8 C 5.938338 4.728229 2.569587 5.762794 6.892751 9 C 4.405134 3.786289 3.242504 4.402580 5.434746 10 C 4.423330 2.548497 3.403388 3.635711 4.883025 11 N 3.538799 4.281158 8.330314 2.418245 1.353159 12 N 1.337392 4.438443 7.740076 2.377926 1.348057 13 N 1.339032 3.528638 5.845231 2.442632 2.813589 14 N 4.029800 1.310762 5.726930 1.381482 2.554957 15 N 3.568355 1.388615 4.184858 2.206228 3.523653 16 O 6.440812 5.423207 3.754695 6.433747 7.538714 17 O 3.974198 4.639364 4.566496 4.745638 5.521407 18 O 11.010816 7.575466 6.230461 9.023736 10.037051 19 O 8.846918 5.945553 5.334173 7.006796 7.872352 20 O 7.883467 3.756526 3.663896 5.744824 7.062578 21 O 9.462151 5.609201 5.755471 7.144686 8.197342 22 O 6.559228 3.534959 3.030905 4.843912 5.960280 23 O 5.689577 2.787575 2.419139 4.466172 5.823834 24 O 7.835500 4.622794 1.448959 6.396786 7.707079 25 O 9.064449 5.577215 3.727000 7.227737 8.406344 26 P 9.499323 5.997193 5.185003 7.448933 8.488110 27 P 7.577924 4.029233 2.644054 5.764525 7.019989 28 H 1.087576 5.399337 7.702062 3.756290 3.269757 29 H 5.425113 1.079982 4.254286 3.176786 4.549720 30 H 7.873898 5.671608 1.093647 7.102229 8.312707 31 H 6.400969 4.316452 1.092961 5.532162 6.680500 32 H 7.419769 4.824736 2.145861 6.497551 7.827629 33 H 6.430951 5.564035 2.664308 6.472632 7.521666 34 H 4.284140 3.748648 3.012470 4.223012 5.190315 35 H 4.664916 3.081673 4.233727 4.052069 5.229718 36 H 3.835226 5.259964 9.169934 3.313933 2.036972 37 H 4.345430 4.086424 8.247893 2.622552 2.046158 38 H 7.399078 6.167458 3.879141 7.320745 8.462178 39 H 2.996829 4.349076 5.106802 4.051868 4.671253 40 H 11.155388 7.995664 6.320026 9.331748 10.296583 41 H 7.872073 5.106596 4.691497 6.100151 6.977915 42 H 8.382098 4.208708 4.539903 6.080343 7.319962 6 7 8 9 10 6 C 0.000000 7 C 4.687142 0.000000 8 C 4.541384 1.544416 0.000000 9 C 3.107969 2.390047 1.537544 0.000000 10 C 2.546718 2.345018 2.370388 1.547262 0.000000 11 N 3.647282 8.042395 8.127423 6.708296 6.048709 12 N 2.683941 7.293145 6.949798 5.420640 5.188210 13 N 1.345852 5.192166 4.634157 3.106112 3.116379 14 N 2.294501 5.391336 5.864140 4.738847 3.660852 15 N 1.379951 3.510928 3.688378 2.531383 1.463223 16 O 5.162566 2.446805 1.415699 2.390000 2.911559 17 O 3.349888 3.644654 2.432586 1.389462 2.491596 18 O 9.196416 7.430213 8.733899 8.914397 8.483507 19 O 7.253500 6.500404 7.574085 7.385482 7.051608 20 O 5.717324 4.004386 5.452662 5.524002 4.566428 21 O 7.516931 6.542033 7.913485 7.837646 7.027651 22 O 4.747442 3.899954 4.905114 4.615079 4.232639 23 O 3.649488 1.439160 2.387898 2.366041 1.419986 24 O 5.861056 2.427629 3.825555 4.391447 4.106069 25 O 7.131717 4.870521 6.205367 6.470122 6.056457 26 P 7.649621 6.259470 7.556824 7.581549 7.049154 27 P 5.568664 3.519659 4.856074 4.968377 4.430052 28 H 3.213909 7.126589 6.362897 4.870372 5.141310 29 H 3.231590 3.871680 4.782298 4.161599 2.825828 30 H 6.233019 2.167316 2.877406 3.864422 4.288450 31 H 4.775111 2.178377 2.818465 3.028746 3.370729 32 H 5.563228 1.096670 2.187696 3.296004 3.087066 33 H 5.247294 2.213426 1.099801 2.191114 3.341597 34 H 3.063068 2.702545 2.148902 1.104480 2.147597 35 H 2.974847 2.927539 2.785486 2.175879 1.097128 36 H 4.418953 8.909837 8.902121 7.439761 6.902549 37 H 3.995364 8.041719 8.316085 6.985425 6.182067 38 H 6.079899 2.702150 1.950052 3.238671 3.731480 39 H 2.680198 4.276902 3.264718 1.911953 2.668492 40 H 9.447447 7.637785 8.844917 9.038165 8.766760 41 H 6.298257 5.787505 6.776768 6.482509 6.176406 42 H 6.258014 4.977387 6.404990 6.388781 5.402189 11 12 13 14 15 11 N 0.000000 12 N 2.324870 0.000000 13 N 4.165821 2.410417 0.000000 14 N 3.065054 3.717161 3.588593 0.000000 15 N 4.624008 4.041646 2.460036 2.261519 0.000000 16 O 8.798694 7.523281 5.141484 6.572043 4.351062 17 O 6.864728 5.190060 2.797285 5.395853 3.259867 18 O 10.280070 10.985679 10.232008 8.038219 8.293869 19 O 8.114670 8.753797 8.217877 6.207463 6.598177 20 O 7.584255 8.028247 6.884731 4.644883 4.511265 21 O 8.340551 9.303124 8.721996 5.968717 6.606873 22 O 6.578281 6.730398 5.703372 4.170188 3.915872 23 O 6.852312 6.325930 4.419431 4.078218 2.326728 24 O 8.542771 8.336573 6.672664 5.737308 4.648044 25 O 8.919999 9.251319 8.118822 6.327980 6.084726 26 P 8.759869 9.459095 8.726140 6.449260 6.759914 27 P 7.657078 7.831609 6.573471 4.915366 4.460485 28 H 4.381344 2.057657 2.059985 5.116399 4.487888 29 H 5.193581 5.514780 4.513518 2.129112 2.149616 30 H 9.344335 8.639158 6.664573 6.806504 5.191537 31 H 7.672785 7.047059 5.287909 5.303655 3.871128 32 H 8.894971 8.213686 6.094827 6.123605 4.319921 33 H 8.765056 7.485094 5.199529 6.641453 4.522591 34 H 6.416595 5.201777 3.111029 4.573605 2.632312 35 H 6.390775 5.468924 3.396943 4.122699 2.097587 36 H 1.009064 2.505955 4.710046 4.062547 5.507766 37 H 1.008950 3.233186 4.764925 2.783439 4.722057 38 H 9.706029 8.476993 6.097610 7.369016 5.189026 39 H 6.023746 4.238811 1.880104 4.893019 2.975551 40 H 10.575691 11.167555 10.398623 8.451110 8.604494 41 H 7.304569 7.818252 7.236818 5.380328 5.683952 42 H 7.675511 8.383102 7.484935 4.875391 5.154526 16 17 18 19 20 16 O 0.000000 17 O 2.691430 0.000000 18 O 9.870012 10.267793 0.000000 19 O 8.846888 8.638519 2.503891 0.000000 20 O 6.281357 6.851190 4.564874 4.111763 0.000000 21 O 8.926111 9.156081 2.595753 2.658146 2.829558 22 O 6.146943 5.897199 4.548221 2.826332 2.648746 23 O 3.088213 3.610458 7.382825 6.261457 3.395959 24 O 4.840564 5.767665 5.063830 4.547504 2.509191 25 O 7.312179 7.847248 2.561846 2.548335 2.547296 26 P 8.696574 8.921715 1.591082 1.599305 3.228128 27 P 5.947943 6.343798 4.081216 3.236809 1.592890 28 H 6.778426 4.165683 11.904478 9.712566 8.848913 29 H 5.460174 5.195269 6.892617 5.553090 2.790102 30 H 3.952361 5.058605 6.519064 5.858129 4.505969 31 H 4.183250 4.321683 6.175403 4.879623 3.936248 32 H 2.536771 4.405148 7.668503 7.071485 4.165160 33 H 2.085653 2.871450 8.826054 7.677093 6.042402 34 H 3.322176 2.079359 8.314654 6.618683 5.368280 35 H 2.767376 2.642062 9.361425 8.039596 5.199559 36 H 9.573870 7.480453 11.044305 8.807167 8.543228 37 H 9.035344 7.320292 9.653372 7.570611 7.083597 38 H 0.969538 3.599574 9.959532 9.148730 6.533236 39 H 3.605641 0.987474 10.434009 8.636699 7.030232 40 H 10.044410 10.366581 0.972421 2.507350 5.184947 41 H 8.066701 7.706315 3.342716 0.989933 3.760159 42 H 7.257800 7.700541 4.060737 3.762179 0.990170 21 22 23 24 25 21 O 0.000000 22 O 3.567927 0.000000 23 O 6.023618 3.521796 0.000000 24 O 4.529075 2.628709 2.827056 0.000000 25 O 2.560105 2.560258 4.891795 2.516739 0.000000 26 P 1.481647 3.113677 6.022264 4.045592 1.649151 27 P 3.121665 1.489833 3.307049 1.586118 1.649898 28 H 10.460160 7.430868 6.461521 8.608233 9.932703 29 H 4.848755 3.230775 2.519442 3.998101 4.873772 30 H 6.427695 3.888771 3.371301 2.037661 4.140597 31 H 5.715495 2.505862 2.715387 2.086141 3.800154 32 H 6.811762 4.637023 2.056569 2.649384 5.131392 33 H 8.312645 5.185383 3.302596 4.073116 6.368350 34 H 7.388524 3.956724 2.714515 4.171100 5.980603 35 H 7.786322 5.241121 2.073779 4.885209 6.920811 36 H 9.180543 7.399194 7.767022 9.436679 9.769660 37 H 7.623987 6.242318 6.799695 8.289304 8.442765 38 H 9.179850 6.562908 3.617456 4.902532 7.417092 39 H 9.194473 5.940256 3.964445 6.215987 8.101189 40 H 3.412693 4.731371 7.712511 5.298057 2.897872 41 H 2.978134 1.978441 5.490220 4.078303 2.594312 42 H 1.973742 2.981230 4.319849 3.329768 2.574222 26 27 28 29 30 26 P 0.000000 27 P 2.762427 0.000000 28 H 10.422394 8.459898 0.000000 29 H 5.341111 3.358141 6.443138 0.000000 30 H 5.694431 3.420128 8.433671 5.338388 0.000000 31 H 5.055237 2.689990 7.037088 4.182619 1.787104 32 H 6.602586 3.934665 8.044251 4.387880 2.475948 33 H 7.766940 5.198263 6.748727 5.637347 2.605788 34 H 7.001228 4.563974 4.779430 4.172585 3.656463 35 H 7.928789 5.297444 5.313635 3.329463 5.034626 36 H 9.556603 8.547867 4.487257 6.188683 10.156550 37 H 8.149244 7.266187 5.265411 4.857253 9.291162 38 H 8.895998 6.188049 7.726104 6.078367 3.846300 39 H 9.025184 6.565760 3.193430 5.078851 5.714412 40 H 2.162433 4.430672 11.996973 7.396190 6.502985 41 H 2.136736 2.753812 8.731176 4.814622 5.314549 42 H 2.731757 2.132591 9.384581 3.264864 5.349311 31 32 33 34 35 31 H 0.000000 32 H 3.069591 0.000000 33 H 2.797863 2.804291 0.000000 34 H 2.442606 3.761083 2.413650 0.000000 35 H 4.362535 3.371531 3.844577 3.049649 0.000000 36 H 8.456510 9.793960 9.485708 7.109928 7.236537 37 H 7.628485 8.851097 8.982487 6.668429 6.569791 38 H 4.483749 2.460414 2.303277 4.056605 3.603671 39 H 4.714312 5.111584 3.724840 2.304078 2.847713 40 H 6.176844 7.937241 8.820655 8.358916 9.699971 41 H 4.126156 6.456816 6.907983 5.692915 7.187372 42 H 4.708102 5.151678 6.972175 6.159440 6.037286 36 37 38 39 40 36 H 0.000000 37 H 1.742827 0.000000 38 H 10.497956 9.903012 0.000000 39 H 6.585680 6.554661 4.541226 0.000000 40 H 11.295849 10.002020 10.120956 10.543265 0.000000 41 H 8.009513 6.827702 8.433975 7.672006 3.371074 42 H 8.615824 7.064493 7.522924 7.806405 4.790792 41 42 41 H 0.000000 42 H 3.582452 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.915086 -1.347788 -1.026545 2 6 0 1.237670 -0.974426 1.295347 3 6 0 -0.965733 2.530700 -0.680158 4 6 0 2.809289 -2.105759 0.427556 5 6 0 3.724363 -3.065319 -0.052357 6 6 0 3.078765 -0.775477 0.095021 7 6 0 0.164498 2.891061 0.276232 8 6 0 1.430666 3.423638 -0.429742 9 6 0 2.251937 2.136364 -0.609970 10 6 0 1.928065 1.409640 0.717057 11 7 0 3.591418 -4.384445 0.218331 12 7 0 4.778074 -2.656404 -0.787026 13 7 0 4.125020 -0.341340 -0.631748 14 7 0 1.653233 -2.211866 1.176400 15 7 0 2.048633 -0.047257 0.654296 16 8 0 2.163567 4.295481 0.411062 17 8 0 3.595674 2.396794 -0.849040 18 8 0 -6.084352 -1.021383 -0.647196 19 8 0 -3.901912 -1.833319 -1.567623 20 8 0 -2.336601 0.107646 1.701789 21 8 0 -4.301765 -1.824444 1.060262 22 8 0 -1.575724 -0.436632 -0.776252 23 8 0 0.571022 1.716240 1.001293 24 8 0 -2.084016 1.998897 0.072246 25 8 0 -3.955532 0.347405 -0.250209 26 15 0 -4.551566 -1.190261 -0.255295 27 15 0 -2.355885 0.437883 0.143626 28 1 0 5.780061 -1.064967 -1.622072 29 1 0 0.344065 -0.658104 1.812814 30 1 0 -1.346246 3.423936 -1.183548 31 1 0 -0.645367 1.797838 -1.425035 32 1 0 -0.207900 3.619587 1.006476 33 1 0 1.207782 3.893829 -1.398662 34 1 0 1.784655 1.550238 -1.421129 35 1 0 2.579194 1.791349 1.513310 36 1 0 4.197098 -5.035979 -0.257972 37 1 0 2.739190 -4.718533 0.642683 38 1 0 1.668826 5.125316 0.492361 39 1 0 4.033181 1.514339 -0.919518 40 1 0 -6.215249 -0.866708 -1.598271 41 1 0 -2.932501 -1.633042 -1.577496 42 1 0 -2.920188 -0.673502 1.874039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2378776 0.1061187 0.0797665 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3168.9602009892 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96078776 A.U. after 8 cycles Convg = 0.6906D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000194654 RMS 0.000034850 Step number 59 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.89D-01 RLast= 2.22D-02 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00236 0.00269 0.00318 0.00418 0.00565 Eigenvalues --- 0.00568 0.00721 0.00884 0.01511 0.01642 Eigenvalues --- 0.01928 0.02108 0.02191 0.02236 0.02383 Eigenvalues --- 0.02415 0.02804 0.02864 0.02908 0.03009 Eigenvalues --- 0.03102 0.03482 0.04231 0.04377 0.05005 Eigenvalues --- 0.05176 0.05323 0.05529 0.05589 0.05646 Eigenvalues --- 0.05897 0.05963 0.06174 0.06474 0.06903 Eigenvalues --- 0.07205 0.07689 0.07840 0.09759 0.10717 Eigenvalues --- 0.11845 0.12740 0.13742 0.14291 0.14427 Eigenvalues --- 0.14834 0.15317 0.15975 0.15999 0.16001 Eigenvalues --- 0.16027 0.16088 0.16319 0.16382 0.16524 Eigenvalues --- 0.17128 0.17552 0.18014 0.18643 0.19390 Eigenvalues --- 0.20094 0.20748 0.22552 0.23268 0.23752 Eigenvalues --- 0.23925 0.24360 0.24630 0.25018 0.25040 Eigenvalues --- 0.25612 0.25737 0.26004 0.26726 0.27697 Eigenvalues --- 0.28723 0.30140 0.32350 0.33968 0.34076 Eigenvalues --- 0.34234 0.34264 0.34302 0.34334 0.36925 Eigenvalues --- 0.39252 0.39785 0.40313 0.41081 0.42815 Eigenvalues --- 0.43283 0.44172 0.44632 0.45236 0.48023 Eigenvalues --- 0.49408 0.50351 0.51054 0.51197 0.51642 Eigenvalues --- 0.52464 0.52973 0.53990 0.54749 0.55691 Eigenvalues --- 0.57174 0.61139 0.62197 0.63908 0.65064 Eigenvalues --- 0.73455 0.76609 0.80015 0.82909 0.91900 Eigenvalues --- 0.94621 0.98775 1.00132 1.01120 1.02436 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.90718 -0.41034 -2.03872 1.23728 0.40643 DIIS coeff's: -0.12366 -0.02540 -0.03796 0.02574 0.02523 DIIS coeff's: 0.05997 -0.03505 -0.04647 0.01895 -0.00388 DIIS coeff's: 0.04071 Cosine: 0.616 > 0.500 Length: 3.941 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01105736 RMS(Int)= 0.00001854 Iteration 2 RMS(Cart)= 0.00004194 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52730 0.00000 -0.00002 0.00002 -0.00000 2.52730 R2 2.53040 0.00000 0.00001 -0.00001 -0.00000 2.53040 R3 2.05522 -0.00000 -0.00001 0.00001 0.00000 2.05522 R4 2.47698 0.00003 -0.00002 0.00007 0.00004 2.47702 R5 2.62410 -0.00007 -0.00002 -0.00010 -0.00013 2.62398 R6 2.04087 -0.00002 -0.00000 -0.00003 -0.00003 2.04084 R7 2.87956 0.00007 -0.00005 0.00010 0.00005 2.87961 R8 2.73814 0.00004 0.00018 -0.00002 0.00016 2.73829 R9 2.06669 -0.00001 0.00003 0.00002 0.00004 2.06674 R10 2.06540 -0.00001 -0.00003 -0.00001 -0.00004 2.06536 R11 2.66474 0.00001 0.00000 0.00005 0.00005 2.66479 R12 2.64078 0.00001 0.00001 -0.00001 0.00000 2.64079 R13 2.61062 -0.00004 -0.00003 -0.00001 -0.00004 2.61058 R14 2.55710 -0.00001 -0.00020 -0.00002 -0.00022 2.55688 R15 2.54746 -0.00000 0.00005 -0.00001 0.00003 2.54749 R16 2.54329 0.00001 0.00004 -0.00001 0.00003 2.54332 R17 2.60773 0.00000 0.00002 -0.00003 -0.00000 2.60773 R18 2.91852 -0.00002 -0.00003 -0.00003 -0.00006 2.91846 R19 2.71962 0.00008 0.00003 0.00002 0.00005 2.71967 R20 2.07241 -0.00001 0.00001 -0.00001 0.00001 2.07241 R21 2.90554 -0.00002 -0.00019 0.00003 -0.00016 2.90537 R22 2.67528 0.00000 -0.00001 0.00002 0.00001 2.67530 R23 2.07832 -0.00000 -0.00001 -0.00000 -0.00001 2.07831 R24 2.92390 0.00001 0.00001 0.00005 0.00006 2.92396 R25 2.62570 -0.00001 -0.00007 0.00006 -0.00000 2.62570 R26 2.08716 -0.00000 0.00003 -0.00003 -0.00000 2.08716 R27 2.76509 0.00003 0.00005 0.00006 0.00011 2.76520 R28 2.68339 0.00003 0.00011 -0.00008 0.00003 2.68342 R29 2.07327 -0.00000 -0.00007 0.00002 -0.00005 2.07323 R30 1.90685 -0.00001 -0.00006 0.00000 -0.00006 1.90679 R31 1.90664 -0.00000 -0.00007 0.00001 -0.00006 1.90658 R32 1.83216 -0.00001 0.00001 -0.00001 0.00000 1.83216 R33 1.86606 0.00001 0.00003 -0.00002 0.00001 1.86607 R34 3.00671 0.00007 0.00005 0.00001 0.00006 3.00677 R35 1.83761 -0.00001 -0.00002 0.00001 -0.00001 1.83760 R36 3.02225 0.00004 -0.00018 0.00005 -0.00013 3.02212 R37 1.87070 -0.00019 0.00034 -0.00034 0.00000 1.87071 R38 3.01013 -0.00003 -0.00004 -0.00004 -0.00009 3.01004 R39 1.87115 -0.00008 -0.00002 -0.00013 -0.00015 1.87100 R40 2.79991 -0.00006 -0.00005 -0.00006 -0.00010 2.79980 R41 2.81538 -0.00006 0.00010 -0.00011 -0.00002 2.81536 R42 2.99733 -0.00007 0.00003 -0.00005 -0.00002 2.99731 R43 3.11644 0.00017 0.00001 0.00017 0.00018 3.11662 R44 3.11786 -0.00010 -0.00041 0.00005 -0.00036 3.11749 A1 2.24235 -0.00000 0.00004 -0.00001 0.00004 2.24239 A2 2.01972 0.00000 0.00000 -0.00002 -0.00002 2.01970 A3 2.02111 0.00000 -0.00005 0.00002 -0.00002 2.02109 A4 1.98591 0.00002 0.00001 0.00005 0.00006 1.98598 A5 2.19237 -0.00001 0.00004 -0.00001 0.00004 2.19241 A6 2.10465 -0.00001 -0.00006 -0.00004 -0.00010 2.10455 A7 1.91063 0.00010 -0.00046 0.00011 -0.00035 1.91028 A8 1.93243 -0.00008 -0.00015 -0.00012 -0.00027 1.93216 A9 1.94863 0.00003 -0.00013 0.00026 0.00014 1.94877 A10 1.84445 -0.00004 0.00044 -0.00005 0.00039 1.84484 A11 1.91136 -0.00003 0.00016 -0.00022 -0.00006 1.91130 A12 1.91340 0.00002 0.00016 0.00001 0.00017 1.91357 A13 2.02824 0.00000 0.00008 -0.00006 0.00002 2.02826 A14 2.31211 -0.00000 -0.00010 0.00005 -0.00005 2.31206 A15 1.94279 -0.00000 0.00002 0.00001 0.00003 1.94282 A16 2.13120 -0.00001 0.00000 -0.00001 -0.00001 2.13119 A17 2.07865 0.00001 -0.00002 0.00000 -0.00002 2.07863 A18 2.07319 0.00001 0.00002 0.00002 0.00004 2.07322 A19 2.19627 -0.00001 -0.00009 0.00008 -0.00002 2.19625 A20 1.83585 0.00000 -0.00003 0.00001 -0.00002 1.83583 A21 2.25100 0.00001 0.00013 -0.00008 0.00004 2.25104 A22 1.98530 -0.00007 0.00005 -0.00013 -0.00009 1.98522 A23 1.90993 0.00012 0.00064 -0.00004 0.00059 1.91052 A24 1.89986 -0.00002 -0.00037 -0.00002 -0.00039 1.89948 A25 1.85482 -0.00003 -0.00014 -0.00001 -0.00012 1.85470 A26 1.93231 0.00004 -0.00008 0.00019 0.00011 1.93242 A27 1.87836 -0.00002 -0.00009 0.00001 -0.00009 1.87827 A28 1.77500 0.00004 -0.00006 0.00004 0.00000 1.77500 A29 1.94476 0.00001 -0.00007 0.00010 0.00003 1.94478 A30 1.96492 -0.00002 0.00009 -0.00003 0.00005 1.96497 A31 1.88461 -0.00005 -0.00012 -0.00008 -0.00020 1.88441 A32 1.94219 0.00001 0.00010 0.00004 0.00013 1.94232 A33 1.94428 0.00001 0.00004 -0.00006 -0.00001 1.94427 A34 1.75269 -0.00000 -0.00007 0.00010 0.00006 1.75275 A35 1.96039 -0.00002 0.00016 -0.00003 0.00012 1.96051 A36 1.88011 0.00001 -0.00001 -0.00002 -0.00003 1.88008 A37 2.02421 0.00000 -0.00006 -0.00002 -0.00010 2.02411 A38 1.86720 0.00001 0.00010 0.00007 0.00016 1.86736 A39 1.96303 0.00000 -0.00011 -0.00008 -0.00018 1.96286 A40 1.99722 0.00005 -0.00019 0.00001 -0.00019 1.99703 A41 1.84451 -0.00001 0.00018 0.00009 0.00029 1.84480 A42 1.91221 -0.00002 0.00005 -0.00010 -0.00005 1.91216 A43 1.87792 0.00000 0.00008 0.00009 0.00015 1.87807 A44 1.90566 -0.00003 -0.00006 0.00001 -0.00004 1.90562 A45 1.92493 0.00001 -0.00006 -0.00010 -0.00016 1.92477 A46 2.06695 0.00001 0.00047 0.00012 0.00059 2.06754 A47 2.08279 -0.00000 0.00050 0.00005 0.00056 2.08335 A48 2.08487 0.00000 0.00053 0.00010 0.00063 2.08550 A49 2.06518 -0.00000 -0.00004 0.00002 -0.00002 2.06516 A50 1.95567 0.00001 0.00003 -0.00003 -0.00001 1.95567 A51 1.81521 -0.00002 -0.00001 -0.00006 -0.00007 1.81514 A52 1.84493 -0.00001 -0.00000 -0.00001 -0.00001 1.84492 A53 2.21041 -0.00003 -0.00018 0.00006 -0.00012 2.21029 A54 2.21972 0.00004 0.00028 -0.00002 0.00026 2.21998 A55 1.88886 0.00000 0.00005 -0.00004 0.00001 1.88887 A56 1.84758 0.00000 -0.00022 -0.00002 -0.00024 1.84734 A57 1.96868 -0.00001 0.00025 -0.00004 0.00020 1.96888 A58 1.90141 0.00002 -0.00014 0.00015 0.00001 1.90142 A59 1.90349 0.00002 -0.00001 0.00016 0.00015 1.90363 A60 1.92342 -0.00000 -0.00016 0.00009 0.00001 1.92343 A61 2.11399 0.00012 0.00029 0.00018 0.00046 2.11445 A62 1.98480 0.00008 0.00026 -0.00002 0.00024 1.98504 A63 1.80482 0.00002 0.00038 -0.00002 0.00036 1.80518 A64 2.01147 -0.00002 -0.00024 -0.00009 -0.00033 2.01114 A65 1.82345 0.00000 -0.00012 0.00008 -0.00004 1.82341 A66 2.08058 0.00000 0.00016 0.00001 0.00017 2.08075 A67 1.80351 -0.00004 -0.00017 -0.00010 -0.00026 1.80325 A68 1.91285 0.00004 -0.00003 0.00012 0.00008 1.91293 A69 2.06683 0.00004 0.00024 0.00009 0.00034 2.06717 A70 1.81933 -0.00003 -0.00077 -0.00014 -0.00090 1.81843 A71 1.80685 -0.00001 0.00006 -0.00002 0.00003 1.80688 A72 2.04896 -0.00002 -0.00025 0.00010 -0.00013 2.04883 A73 1.90512 -0.00002 -0.00000 -0.00008 -0.00009 1.90504 A74 1.78177 0.00003 0.00085 0.00002 0.00087 1.78264 D1 -0.00434 -0.00000 0.00003 -0.00001 0.00002 -0.00432 D2 3.14033 -0.00000 -0.00008 0.00005 -0.00004 3.14029 D3 0.00011 0.00000 0.00007 -0.00005 0.00001 0.00013 D4 3.13864 0.00000 0.00018 -0.00011 0.00007 3.13871 D5 0.01011 0.00003 0.00028 0.00001 0.00029 0.01040 D6 3.12777 0.00003 0.00026 0.00008 0.00034 3.12811 D7 -0.01369 -0.00002 -0.00018 -0.00000 -0.00018 -0.01387 D8 -3.02585 -0.00002 -0.00098 -0.00031 -0.00129 -3.02715 D9 -3.13268 -0.00002 -0.00016 -0.00007 -0.00023 -3.13292 D10 0.13834 -0.00002 -0.00096 -0.00038 -0.00134 0.13700 D11 3.10603 0.00005 0.00455 -0.00003 0.00453 3.11056 D12 1.03475 0.00005 0.00424 0.00009 0.00432 1.03907 D13 -1.01369 0.00002 0.00420 0.00011 0.00432 -1.00937 D14 -1.15053 0.00001 0.00473 -0.00010 0.00464 -1.14589 D15 3.06138 0.00002 0.00441 0.00003 0.00443 3.06581 D16 1.01294 -0.00001 0.00438 0.00005 0.00443 1.01736 D17 0.98663 0.00000 0.00474 0.00001 0.00475 0.99139 D18 -1.08465 0.00000 0.00443 0.00013 0.00455 -1.08010 D19 -3.13308 -0.00002 0.00439 0.00015 0.00454 -3.12854 D20 -1.76953 -0.00009 -0.01214 -0.00028 -0.01241 -1.78194 D21 2.43190 -0.00003 -0.01196 -0.00017 -0.01213 2.41977 D22 0.37220 -0.00002 -0.01248 -0.00003 -0.01251 0.35969 D23 3.12116 0.00001 0.00051 0.00013 0.00064 3.12180 D24 -0.00183 0.00000 0.00026 -0.00011 0.00014 -0.00168 D25 -0.03170 -0.00000 0.00051 0.00015 0.00067 -0.03103 D26 3.12850 -0.00001 0.00026 -0.00009 0.00017 3.12868 D27 -0.00266 0.00000 -0.00016 0.00005 -0.00012 -0.00278 D28 3.12736 0.00000 0.00018 0.00003 0.00020 3.12756 D29 -3.13534 0.00001 -0.00017 0.00003 -0.00014 -3.13547 D30 -0.00532 0.00001 0.00017 0.00001 0.00018 -0.00514 D31 -3.13346 -0.00001 -0.00028 -0.00003 -0.00031 -3.13378 D32 -0.00272 -0.00002 -0.00028 -0.00001 -0.00028 -0.00300 D33 2.99129 0.00000 0.00239 0.00036 0.00275 2.99403 D34 0.18103 -0.00001 -0.00271 -0.00057 -0.00328 0.17775 D35 -0.16886 0.00001 0.00264 0.00060 0.00324 -0.16562 D36 -2.97912 -0.00000 -0.00246 -0.00033 -0.00279 -2.98191 D37 0.00494 -0.00000 -0.00020 0.00010 -0.00010 0.00484 D38 -3.11866 -0.00001 -0.00044 -0.00014 -0.00058 -3.11924 D39 0.00347 -0.00000 0.00001 0.00003 0.00004 0.00351 D40 -3.12375 -0.00001 -0.00042 0.00006 -0.00036 -3.12411 D41 0.01072 0.00000 -0.00000 -0.00000 -0.00001 0.01071 D42 3.02197 0.00000 0.00075 0.00032 0.00107 3.02304 D43 3.14024 0.00001 0.00035 -0.00002 0.00033 3.14057 D44 -0.13169 0.00000 0.00110 0.00030 0.00141 -0.13029 D45 -1.61874 -0.00008 0.00041 0.00022 0.00063 -1.61810 D46 2.66031 -0.00005 0.00061 0.00025 0.00085 2.66116 D47 0.46130 -0.00005 0.00054 0.00027 0.00081 0.46211 D48 0.48383 0.00001 0.00115 0.00009 0.00124 0.48507 D49 -1.52031 0.00004 0.00134 0.00012 0.00146 -1.51885 D50 2.56387 0.00003 0.00127 0.00014 0.00142 2.56528 D51 2.51865 -0.00002 0.00092 0.00019 0.00112 2.51977 D52 0.51451 0.00001 0.00112 0.00022 0.00134 0.51585 D53 -1.68450 0.00001 0.00105 0.00024 0.00130 -1.68320 D54 2.06175 -0.00003 -0.00121 -0.00063 -0.00183 2.05991 D55 -0.08886 0.00001 -0.00156 -0.00045 -0.00200 -0.09086 D56 -2.15953 -0.00001 -0.00135 -0.00067 -0.00202 -2.16155 D57 -0.65748 -0.00002 -0.00033 0.00026 -0.00008 -0.65756 D58 -2.81901 -0.00001 -0.00029 0.00023 -0.00006 -2.81907 D59 1.29292 -0.00000 -0.00026 0.00037 0.00011 1.29303 D60 1.39066 -0.00001 -0.00048 0.00036 -0.00013 1.39053 D61 -0.77088 0.00000 -0.00044 0.00033 -0.00011 -0.77099 D62 -2.94213 0.00001 -0.00041 0.00047 0.00006 -2.94207 D63 -2.75359 -0.00002 -0.00045 0.00026 -0.00020 -2.75379 D64 1.36806 -0.00001 -0.00041 0.00023 -0.00018 1.36788 D65 -0.80319 -0.00000 -0.00038 0.00037 -0.00001 -0.80320 D66 -1.25361 0.00001 0.00141 0.00024 0.00167 -1.25195 D67 3.09438 -0.00002 0.00158 0.00019 0.00176 3.09614 D68 0.95673 -0.00001 0.00151 0.00023 0.00174 0.95847 D69 2.69556 0.00003 -0.00046 -0.00036 -0.00081 2.69475 D70 0.63271 0.00000 -0.00056 -0.00054 -0.00109 0.63162 D71 -1.44104 0.00001 -0.00062 -0.00042 -0.00104 -1.44207 D72 -1.47090 -0.00000 -0.00034 -0.00034 -0.00068 -1.47158 D73 2.74943 -0.00003 -0.00045 -0.00051 -0.00096 2.74848 D74 0.67569 -0.00002 -0.00051 -0.00039 -0.00090 0.67478 D75 0.73520 0.00001 -0.00045 -0.00040 -0.00085 0.73434 D76 -1.32765 -0.00001 -0.00056 -0.00058 -0.00113 -1.32879 D77 2.88178 -0.00001 -0.00062 -0.00046 -0.00108 2.88071 D78 3.11035 -0.00001 0.00164 0.00045 0.00209 3.11244 D79 1.10877 0.00001 0.00166 0.00035 0.00200 1.11077 D80 -1.04821 -0.00001 0.00167 0.00034 0.00201 -1.04620 D81 -2.49928 -0.00004 -0.00115 -0.00018 -0.00135 -2.50063 D82 0.79890 -0.00004 -0.00209 -0.00056 -0.00266 0.79624 D83 -0.45549 -0.00002 -0.00100 -0.00001 -0.00099 -0.45648 D84 2.84268 -0.00002 -0.00193 -0.00039 -0.00230 2.84038 D85 1.63378 -0.00002 -0.00105 -0.00006 -0.00112 1.63266 D86 -1.35123 -0.00002 -0.00198 -0.00044 -0.00243 -1.35366 D87 -0.34681 -0.00000 0.00135 0.00062 0.00196 -0.34485 D88 -2.48774 -0.00005 0.00143 0.00051 0.00193 -2.48581 D89 1.71846 -0.00003 0.00148 0.00050 0.00198 1.72045 D90 -0.52992 -0.00002 -0.00744 -0.00171 -0.00915 -0.53907 D91 -2.83100 -0.00003 -0.00779 -0.00164 -0.00944 -2.84044 D92 1.35229 -0.00006 -0.00753 -0.00179 -0.00933 1.34296 D93 2.73262 -0.00001 -0.00037 0.00010 -0.00027 2.73235 D94 -1.29091 -0.00002 -0.00024 -0.00003 -0.00027 -1.29118 D95 0.83547 -0.00000 -0.00032 0.00005 -0.00027 0.83520 D96 -1.32475 -0.00001 -0.00075 0.00049 -0.00027 -1.32502 D97 2.64378 0.00001 0.00011 0.00040 0.00051 2.64429 D98 0.78579 -0.00001 -0.00056 0.00042 -0.00015 0.78564 D99 2.14050 -0.00002 0.00954 -0.00038 0.00914 2.14964 D100 -0.18434 -0.00003 0.01010 -0.00047 0.00963 -0.17471 D101 -2.26604 -0.00003 0.00962 -0.00044 0.00919 -2.25685 D102 3.13561 -0.00002 0.00045 -0.00039 0.00006 3.13567 D103 -1.26441 -0.00001 0.00077 -0.00042 0.00034 -1.26406 D104 0.97098 -0.00001 0.00083 -0.00040 0.00043 0.97141 D105 -1.25081 -0.00001 -0.00057 -0.00012 -0.00069 -1.25150 D106 0.96569 0.00003 -0.00025 -0.00006 -0.00031 0.96539 D107 -3.13707 0.00002 -0.00004 0.00003 -0.00001 -3.13707 Item Value Threshold Converged? Maximum Force 0.000195 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.054834 0.010000 NO RMS Displacement 0.011065 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.365026 0.000000 3 C 7.048649 4.586552 0.000000 4 C 2.668943 2.121962 6.077322 0.000000 5 C 2.305814 3.517326 7.324296 1.410146 0.000000 6 C 2.226557 2.206746 5.277883 1.397445 2.383711 7 C 6.497096 4.138893 1.523823 5.654389 6.945363 8 C 5.937132 4.728155 2.569507 5.761997 6.891741 9 C 4.403830 3.786457 3.241965 4.401935 5.433881 10 C 4.423637 2.548413 3.402967 3.635871 4.883268 11 N 3.538711 4.281031 8.325799 2.418157 1.353040 12 N 1.337390 4.438418 7.735423 2.377955 1.348074 13 N 1.339029 3.528598 5.841464 2.442637 2.813616 14 N 4.029778 1.310784 5.724775 1.381462 2.554937 15 N 3.568372 1.388548 4.183441 2.206210 3.523675 16 O 6.441532 5.422790 3.754860 6.433872 7.539082 17 O 3.974349 4.639500 4.566042 4.745823 5.521641 18 O 11.028674 7.606453 6.226547 9.051712 10.064438 19 O 8.864803 5.974594 5.330002 7.033372 7.897981 20 O 7.904034 3.782182 3.667343 5.766525 7.082649 21 O 9.490552 5.647079 5.756040 7.180064 8.231764 22 O 6.572142 3.553486 3.030405 4.858970 5.973390 23 O 5.689422 2.787896 2.419689 4.466161 5.823776 24 O 7.835773 4.626904 1.449042 6.398666 7.708260 25 O 9.076279 5.600090 3.724136 7.246402 8.423642 26 P 9.519433 6.028942 5.182681 7.477366 8.515452 27 P 7.589832 4.047961 2.644461 5.779226 7.033102 28 H 1.087577 5.399278 7.697360 3.756280 3.269756 29 H 5.425030 1.079965 4.255390 3.176727 4.549696 30 H 7.866194 5.670455 1.093670 7.097219 8.306316 31 H 6.394110 4.311942 1.092940 5.525043 6.672613 32 H 7.419636 4.825003 2.145600 6.497438 7.827402 33 H 6.428625 5.564174 2.664422 6.471356 7.519882 34 H 4.280272 3.749136 3.011774 4.221111 5.187676 35 H 4.666643 3.081127 4.234075 4.052919 5.230961 36 H 3.835495 5.260176 9.165963 3.314192 2.037187 37 H 4.345679 4.086464 8.244624 2.622705 2.046347 38 H 7.399686 6.166229 3.879107 7.320293 8.462076 39 H 2.997123 4.349803 5.105727 4.052556 4.671864 40 H 11.169383 8.023367 6.309727 9.357326 10.322277 41 H 7.888824 5.132879 4.687639 6.124030 7.000504 42 H 8.407950 4.241540 4.542466 6.109363 7.347387 6 7 8 9 10 6 C 0.000000 7 C 4.685980 0.000000 8 C 4.540575 1.544381 0.000000 9 C 3.107135 2.389954 1.537458 0.000000 10 C 2.546936 2.345063 2.370402 1.547294 0.000000 11 N 3.647200 8.040673 8.126239 6.707333 6.048821 12 N 2.683981 7.291476 6.948614 5.419507 5.188509 13 N 1.345868 5.190822 4.633116 3.104834 3.116693 14 N 2.294512 5.390568 5.863721 4.738687 3.660930 15 N 1.379949 3.510484 3.688152 2.531306 1.463281 16 O 5.162799 2.446805 1.415707 2.389760 2.911304 17 O 3.350019 3.644629 2.432607 1.389460 2.491545 18 O 9.218174 7.432807 8.734414 8.922307 8.499573 19 O 7.274954 6.503602 7.577002 7.395229 7.067770 20 O 5.739821 4.017051 5.467061 5.542647 4.589738 21 O 7.547933 6.552368 7.924867 7.856057 7.053235 22 O 4.763047 3.906372 4.913785 4.628426 4.248187 23 O 3.649450 1.439188 2.387787 2.366342 1.420004 24 O 5.862640 2.427419 3.825443 4.393141 4.108520 25 O 7.147065 4.873249 6.206811 6.477190 6.069367 26 P 7.673242 6.264899 7.561715 7.593300 7.067977 27 P 5.583125 3.526474 4.863447 4.979870 4.445049 28 H 3.213911 7.124917 6.361602 4.868947 5.141627 29 H 3.231493 3.872117 4.782594 4.162139 2.825495 30 H 6.227784 2.167159 2.874971 3.861052 4.286827 31 H 4.768970 2.178481 2.820508 3.029025 3.368814 32 H 5.563269 1.096674 2.187750 3.296268 3.087817 33 H 5.245958 2.213425 1.099794 2.191127 3.341691 34 H 3.060675 2.702493 2.148804 1.104479 2.147747 35 H 2.975953 2.928393 2.786044 2.175852 1.097104 36 H 4.419258 8.908569 8.901440 7.439348 6.903016 37 H 3.995561 8.040575 8.315509 6.985191 6.182303 38 H 6.079699 2.701388 1.950063 3.238505 3.730657 39 H 2.680866 4.276896 3.264624 1.911791 2.669118 40 H 9.465273 7.633192 8.837608 9.039519 8.776801 41 H 6.318305 5.790977 6.780890 6.492958 6.191974 42 H 6.285976 4.989818 6.419488 6.408864 5.428045 11 12 13 14 15 11 N 0.000000 12 N 2.324808 0.000000 13 N 4.165738 2.410436 0.000000 14 N 3.064926 3.717159 3.588608 0.000000 15 N 4.623903 4.041682 2.460072 2.261527 0.000000 16 O 8.798905 7.523891 5.142095 6.571886 4.350903 17 O 6.864839 5.190270 2.797382 5.396074 3.260025 18 O 10.311352 11.008089 10.248686 8.072069 8.316555 19 O 8.142763 8.775208 8.235005 6.238912 6.620376 20 O 7.602574 8.048252 6.906145 4.667298 4.535587 21 O 8.376728 9.334280 8.749545 6.008694 6.638082 22 O 6.589705 6.742913 5.717420 4.186224 3.933489 23 O 6.852127 6.325813 4.419327 4.078383 2.326919 24 O 8.543794 8.337086 6.673339 5.740386 4.650987 25 O 8.938704 9.265509 8.130522 6.350901 6.101884 26 P 8.789539 9.482489 8.745551 6.482805 6.784521 27 P 7.669414 7.843721 6.586137 4.931829 4.477117 28 H 4.381271 2.057645 2.059969 5.116379 4.487906 29 H 5.193477 5.514748 4.513438 2.129138 2.149483 30 H 9.337828 8.631587 6.657878 6.803625 5.188879 31 H 7.664140 7.039323 5.282060 5.297330 3.866890 32 H 8.894520 8.213455 6.094871 6.123608 4.320254 33 H 8.763072 7.482864 5.197576 6.640928 4.522368 34 H 6.413950 5.198344 3.107356 4.573068 2.632018 35 H 6.391889 5.470514 3.398580 4.122883 2.097590 36 H 1.009032 2.506200 4.710352 4.062710 5.508054 37 H 1.008918 3.233446 4.765169 2.783418 4.722188 38 H 9.705676 8.477345 6.098064 7.368072 5.188269 39 H 6.024240 4.239243 1.880524 4.893802 2.976316 40 H 10.606630 11.187451 10.410643 8.483001 8.622741 41 H 7.328312 7.837515 7.253242 5.408070 5.704808 42 H 7.702062 8.409448 7.510979 4.906737 5.183535 16 17 18 19 20 16 O 0.000000 17 O 2.691294 0.000000 18 O 9.871398 10.275924 0.000000 19 O 8.851032 8.649221 2.504217 0.000000 20 O 6.297647 6.871209 4.565267 4.112020 0.000000 21 O 8.939910 9.176484 2.595462 2.658172 2.830897 22 O 6.156187 5.911387 4.548095 2.825700 2.648968 23 O 3.087262 3.610478 7.397509 6.275381 3.417303 24 O 4.839774 5.769187 5.064651 4.547609 2.508266 25 O 7.314104 7.854333 2.561911 2.548089 2.547139 26 P 8.702816 8.934325 1.591113 1.599236 3.228757 27 P 5.955820 6.355640 4.081219 3.236430 1.592845 28 H 6.779328 4.165793 11.919186 9.727775 8.868988 29 H 5.459339 5.195331 6.926979 5.584166 2.818890 30 H 3.951281 5.054984 6.507864 5.847078 4.507550 31 H 4.185097 4.322510 6.170711 4.873874 3.936221 32 H 2.537240 4.405577 7.668546 7.072411 4.175816 33 H 2.085645 2.871499 8.820368 7.674917 6.053061 34 H 3.321976 2.079235 8.321620 6.627394 5.384348 35 H 2.767740 2.641651 9.379159 8.057014 5.224969 36 H 9.574480 7.481095 11.075546 8.835299 8.561189 37 H 9.035532 7.320840 9.689637 7.603205 7.101225 38 H 0.969539 3.599890 9.955919 9.148743 6.545494 39 H 3.605983 0.987480 10.445614 8.650337 7.051797 40 H 10.037187 10.367807 0.972415 2.510597 5.182566 41 H 8.071987 7.717936 3.342940 0.989935 3.760161 42 H 7.274679 7.722598 4.061394 3.763018 0.990092 21 22 23 24 25 21 O 0.000000 22 O 3.568279 0.000000 23 O 6.045449 3.534933 0.000000 24 O 4.529895 2.628585 2.829838 0.000000 25 O 2.560216 2.560013 4.904293 2.517469 0.000000 26 P 1.481592 3.113566 6.039036 4.046330 1.649246 27 P 3.122237 1.489824 3.321464 1.586109 1.649707 28 H 10.486545 7.442951 6.461328 8.608032 9.942430 29 H 4.889039 3.249857 2.519897 4.003940 4.900300 30 H 6.423149 3.884650 3.371754 2.038039 4.132268 31 H 5.713211 2.502845 2.714114 2.086152 3.796518 32 H 6.819916 4.640992 2.056530 2.646785 5.131584 33 H 8.318449 5.191626 3.302855 4.072594 6.365392 34 H 7.404426 3.969702 2.715550 4.173592 5.987202 35 H 7.814751 5.256684 2.073661 4.887706 6.934601 36 H 9.215964 7.410891 7.767239 9.438223 9.788266 37 H 7.662929 6.254597 6.799808 8.291523 8.464521 38 H 9.188595 6.569245 3.615515 4.899963 7.415070 39 H 9.218189 5.955584 3.965025 6.217935 8.110550 40 H 3.413549 4.729889 7.721132 5.293687 2.893559 41 H 2.978297 1.977624 5.503249 4.077961 2.593858 42 H 1.975390 2.981668 4.342213 3.329116 2.574159 26 27 28 29 30 26 P 0.000000 27 P 2.762560 0.000000 28 H 10.439996 8.470866 0.000000 29 H 5.375925 3.379444 6.443050 0.000000 30 H 5.685844 3.417341 8.425260 5.339935 0.000000 31 H 5.051188 2.688226 7.030580 4.180043 1.787212 32 H 6.605597 3.938855 8.044109 4.388268 2.477021 33 H 7.766390 5.202687 6.746107 5.638260 2.602230 34 H 7.011625 4.574678 4.775242 4.174256 3.652200 35 H 7.949316 5.312934 5.315484 3.327984 5.034229 36 H 9.585961 8.560267 4.487511 6.188912 10.150291 37 H 8.182766 7.279525 5.265677 4.857293 9.286437 38 H 8.897608 6.192679 7.727085 6.076568 3.845911 39 H 9.040850 6.578837 3.193455 5.079509 5.710004 40 H 2.162592 4.427335 12.007309 7.427004 6.483759 41 H 2.136681 2.753195 8.745716 4.842215 5.304594 42 H 2.732697 2.132597 9.409460 3.301005 5.349041 31 32 33 34 35 31 H 0.000000 32 H 3.069438 0.000000 33 H 2.801883 2.803893 0.000000 34 H 2.442793 3.761142 2.413659 0.000000 35 H 4.361368 3.373526 3.845061 3.049616 0.000000 36 H 8.448768 9.793853 9.484296 7.107963 7.237769 37 H 7.621072 8.850857 8.981522 6.667266 6.570410 38 H 4.486028 2.459437 2.303858 4.056576 3.603439 39 H 4.713496 5.112338 3.724308 2.303008 2.848315 40 H 6.167454 7.929370 8.806760 8.360262 9.711029 41 H 4.120434 6.458077 6.907863 5.702517 7.203857 42 H 4.707355 5.162033 6.982215 6.176745 6.065876 36 37 38 39 40 36 H 0.000000 37 H 1.743091 0.000000 38 H 10.498093 9.902522 0.000000 39 H 6.586614 6.555648 4.541807 0.000000 40 H 11.327316 10.038929 10.108299 10.548644 0.000000 41 H 8.033331 6.855033 8.435577 7.686145 3.372915 42 H 8.641652 7.091105 7.535189 7.830865 4.789884 41 42 41 H 0.000000 42 H 3.583072 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.921504 -1.340679 -1.035102 2 6 0 1.253892 -0.973589 1.303127 3 6 0 -0.965927 2.518376 -0.675522 4 6 0 2.824118 -2.102099 0.429297 5 6 0 3.739415 -3.059998 -0.053580 6 6 0 3.088745 -0.771559 0.093901 7 6 0 0.164678 2.885543 0.277871 8 6 0 1.427340 3.421304 -0.431888 9 6 0 2.252858 2.136743 -0.611335 10 6 0 1.934649 1.411463 0.717887 11 7 0 3.610579 -4.379076 0.218732 12 7 0 4.788860 -2.649341 -0.793397 13 7 0 4.130688 -0.335713 -0.638050 14 7 0 1.671779 -2.210206 1.183528 15 7 0 2.059472 -0.045220 0.657187 16 8 0 2.159061 4.297265 0.405671 17 8 0 3.595130 2.401426 -0.853919 18 8 0 -6.095728 -1.010741 -0.656424 19 8 0 -3.913499 -1.831292 -1.570579 20 8 0 -2.350621 0.098476 1.706938 21 8 0 -4.323182 -1.824811 1.055825 22 8 0 -1.584144 -0.446815 -0.769390 23 8 0 0.577568 1.714624 1.005698 24 8 0 -2.082845 1.989790 0.081322 25 8 0 -3.961791 0.347426 -0.250119 26 15 0 -4.565055 -1.187499 -0.259639 27 15 0 -2.363244 0.430133 0.149055 28 1 0 5.783152 -1.056418 -1.634754 29 1 0 0.362112 -0.658743 1.824592 30 1 0 -1.347545 3.408419 -1.183759 31 1 0 -0.645553 1.781375 -1.416271 32 1 0 -0.209541 3.614564 1.006695 33 1 0 1.200681 3.888919 -1.401171 34 1 0 1.786004 1.547385 -1.420395 35 1 0 2.586902 1.796422 1.511619 36 1 0 4.217136 -5.029863 -0.257408 37 1 0 2.762240 -4.714815 0.649448 38 1 0 1.660849 5.124939 0.487814 39 1 0 4.035044 1.520251 -0.925492 40 1 0 -6.222274 -0.845706 -1.606340 41 1 0 -2.943197 -1.635216 -1.576655 42 1 0 -2.938413 -0.679954 1.876729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382008 0.1055441 0.0795215 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3166.6797410633 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96078779 A.U. after 10 cycles Convg = 0.3728D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000211069 RMS 0.000037147 Step number 60 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D-02 RLast= 3.61D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00215 0.00263 0.00322 0.00393 0.00513 Eigenvalues --- 0.00579 0.00711 0.00907 0.01516 0.01634 Eigenvalues --- 0.01933 0.02108 0.02191 0.02236 0.02382 Eigenvalues --- 0.02407 0.02804 0.02873 0.02909 0.03055 Eigenvalues --- 0.03159 0.03477 0.04220 0.04388 0.05092 Eigenvalues --- 0.05180 0.05326 0.05537 0.05596 0.05681 Eigenvalues --- 0.05907 0.05932 0.06175 0.06470 0.06878 Eigenvalues --- 0.07119 0.07534 0.07792 0.09746 0.10720 Eigenvalues --- 0.11845 0.12856 0.13746 0.14246 0.14431 Eigenvalues --- 0.14881 0.15354 0.15979 0.15999 0.16002 Eigenvalues --- 0.16028 0.16089 0.16310 0.16435 0.16552 Eigenvalues --- 0.17337 0.17546 0.17811 0.18722 0.19314 Eigenvalues --- 0.20228 0.20905 0.22596 0.23364 0.23740 Eigenvalues --- 0.23940 0.24270 0.24596 0.25014 0.25036 Eigenvalues --- 0.25308 0.25763 0.25946 0.26761 0.27813 Eigenvalues --- 0.28810 0.29495 0.30901 0.33970 0.34072 Eigenvalues --- 0.34206 0.34241 0.34302 0.34322 0.36900 Eigenvalues --- 0.39259 0.39626 0.40289 0.40928 0.42703 Eigenvalues --- 0.43215 0.44167 0.44416 0.44668 0.48090 Eigenvalues --- 0.48772 0.50351 0.51056 0.51197 0.51517 Eigenvalues --- 0.52295 0.52958 0.54015 0.54618 0.55634 Eigenvalues --- 0.56970 0.61139 0.62198 0.63919 0.65086 Eigenvalues --- 0.73595 0.76662 0.79832 0.82284 0.92860 Eigenvalues --- 0.95335 0.98788 1.00166 1.01587 1.02772 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.94290 0.20078 0.27558 -0.97004 0.89227 DIIS coeff's: -0.35573 0.00253 0.01172 Cosine: 0.953 > 0.500 Length: 1.082 GDIIS step was calculated using 8 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00759614 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52730 0.00000 -0.00002 0.00002 -0.00001 2.52729 R2 2.53040 0.00000 0.00000 -0.00000 0.00000 2.53040 R3 2.05522 -0.00000 0.00001 -0.00000 0.00000 2.05522 R4 2.47702 0.00001 -0.00004 0.00003 -0.00001 2.47701 R5 2.62398 -0.00004 0.00011 -0.00011 -0.00001 2.62397 R6 2.04084 0.00001 -0.00000 0.00003 0.00003 2.04087 R7 2.87961 -0.00004 -0.00002 -0.00001 -0.00003 2.87958 R8 2.73829 -0.00004 0.00001 -0.00001 0.00000 2.73829 R9 2.06674 -0.00000 -0.00004 -0.00001 -0.00004 2.06669 R10 2.06536 -0.00002 0.00002 -0.00002 -0.00000 2.06535 R11 2.66479 0.00001 -0.00002 0.00002 0.00000 2.66479 R12 2.64079 0.00001 0.00000 0.00001 0.00001 2.64080 R13 2.61058 -0.00002 -0.00000 -0.00001 -0.00001 2.61057 R14 2.55688 -0.00000 -0.00002 -0.00001 -0.00004 2.55684 R15 2.54749 -0.00001 0.00002 -0.00002 -0.00000 2.54749 R16 2.54332 0.00000 0.00001 0.00001 0.00002 2.54334 R17 2.60773 0.00001 0.00002 -0.00000 0.00002 2.60774 R18 2.91846 -0.00002 0.00004 -0.00005 -0.00001 2.91845 R19 2.71967 0.00002 -0.00002 0.00001 -0.00001 2.71966 R20 2.07241 -0.00001 0.00003 -0.00002 0.00001 2.07242 R21 2.90537 0.00003 -0.00001 0.00012 0.00011 2.90549 R22 2.67530 0.00000 0.00002 0.00001 0.00003 2.67533 R23 2.07831 -0.00000 0.00002 -0.00001 0.00001 2.07832 R24 2.92396 0.00002 -0.00001 -0.00005 -0.00006 2.92390 R25 2.62570 -0.00000 -0.00010 0.00007 -0.00002 2.62567 R26 2.08716 -0.00001 0.00003 -0.00004 -0.00001 2.08715 R27 2.76520 0.00001 -0.00010 -0.00002 -0.00011 2.76509 R28 2.68342 -0.00008 0.00008 -0.00005 0.00004 2.68345 R29 2.07323 0.00000 0.00001 0.00000 0.00001 2.07323 R30 1.90679 -0.00000 -0.00000 -0.00001 -0.00001 1.90678 R31 1.90658 -0.00000 -0.00000 -0.00001 -0.00001 1.90657 R32 1.83216 -0.00000 -0.00000 0.00001 0.00000 1.83217 R33 1.86607 -0.00001 0.00004 -0.00004 0.00000 1.86607 R34 3.00677 0.00004 0.00003 0.00001 0.00004 3.00681 R35 1.83760 0.00000 -0.00000 0.00001 0.00001 1.83760 R36 3.02212 0.00005 0.00001 0.00001 0.00002 3.02214 R37 1.87071 -0.00018 0.00016 -0.00023 -0.00007 1.87064 R38 3.01004 -0.00009 0.00021 -0.00003 0.00018 3.01022 R39 1.87100 -0.00008 0.00003 -0.00009 -0.00006 1.87094 R40 2.79980 -0.00004 -0.00002 -0.00004 -0.00006 2.79975 R41 2.81536 -0.00005 0.00003 -0.00006 -0.00003 2.81533 R42 2.99731 -0.00014 0.00013 -0.00008 0.00005 2.99736 R43 3.11662 0.00018 -0.00015 0.00023 0.00008 3.11670 R44 3.11749 0.00001 -0.00018 -0.00004 -0.00022 3.11727 A1 2.24239 0.00000 0.00000 0.00002 0.00002 2.24241 A2 2.01970 -0.00000 0.00002 -0.00003 -0.00001 2.01969 A3 2.02109 0.00000 -0.00002 0.00001 -0.00001 2.02108 A4 1.98598 0.00001 -0.00001 -0.00001 -0.00002 1.98596 A5 2.19241 -0.00002 0.00001 0.00000 0.00001 2.19242 A6 2.10455 0.00001 -0.00001 0.00002 0.00001 2.10456 A7 1.91028 -0.00021 0.00032 -0.00001 0.00032 1.91060 A8 1.93216 0.00005 -0.00001 -0.00004 -0.00005 1.93211 A9 1.94877 0.00003 0.00018 -0.00007 0.00011 1.94888 A10 1.84484 0.00009 -0.00039 0.00005 -0.00034 1.84450 A11 1.91130 0.00006 -0.00003 -0.00002 -0.00004 1.91125 A12 1.91357 -0.00002 -0.00012 0.00010 -0.00002 1.91355 A13 2.02826 -0.00000 0.00004 -0.00002 0.00002 2.02828 A14 2.31206 -0.00000 -0.00006 0.00001 -0.00005 2.31202 A15 1.94282 0.00000 0.00002 0.00001 0.00002 1.94285 A16 2.13119 -0.00001 0.00000 -0.00003 -0.00003 2.13116 A17 2.07863 0.00000 0.00001 0.00000 0.00001 2.07865 A18 2.07322 0.00001 -0.00001 0.00003 0.00002 2.07324 A19 2.19625 -0.00001 -0.00007 0.00002 -0.00005 2.19620 A20 1.83583 -0.00001 -0.00000 -0.00004 -0.00004 1.83578 A21 2.25104 0.00002 0.00007 0.00002 0.00009 2.25114 A22 1.98522 0.00001 0.00008 -0.00019 -0.00011 1.98511 A23 1.91052 -0.00001 -0.00018 0.00002 -0.00016 1.91036 A24 1.89948 -0.00001 0.00002 0.00002 0.00003 1.89951 A25 1.85470 0.00001 0.00013 -0.00005 0.00009 1.85479 A26 1.93242 0.00001 -0.00013 0.00024 0.00011 1.93253 A27 1.87827 -0.00001 0.00008 -0.00003 0.00005 1.87832 A28 1.77500 -0.00002 0.00006 0.00001 0.00007 1.77507 A29 1.94478 0.00001 0.00008 -0.00002 0.00006 1.94484 A30 1.96497 0.00001 0.00000 -0.00007 -0.00007 1.96490 A31 1.88441 0.00001 -0.00007 0.00014 0.00006 1.88447 A32 1.94232 0.00000 -0.00007 -0.00002 -0.00009 1.94223 A33 1.94427 -0.00001 0.00001 -0.00003 -0.00002 1.94425 A34 1.75275 -0.00000 -0.00005 -0.00004 -0.00009 1.75265 A35 1.96051 -0.00000 -0.00015 0.00012 -0.00002 1.96048 A36 1.88008 -0.00001 -0.00001 0.00008 0.00007 1.88014 A37 2.02411 0.00001 0.00008 -0.00004 0.00004 2.02414 A38 1.86736 0.00000 -0.00006 0.00004 -0.00002 1.86734 A39 1.96286 -0.00000 0.00017 -0.00014 0.00003 1.96288 A40 1.99703 0.00008 0.00033 -0.00003 0.00030 1.99734 A41 1.84480 0.00000 -0.00028 0.00008 -0.00020 1.84460 A42 1.91216 -0.00002 0.00004 -0.00007 -0.00002 1.91213 A43 1.87807 -0.00007 -0.00011 -0.00006 -0.00018 1.87789 A44 1.90562 -0.00001 -0.00001 0.00005 0.00004 1.90566 A45 1.92477 0.00002 0.00001 0.00004 0.00005 1.92482 A46 2.06754 0.00000 0.00003 0.00009 0.00012 2.06766 A47 2.08335 -0.00000 0.00005 0.00005 0.00010 2.08345 A48 2.08550 -0.00000 0.00006 0.00007 0.00013 2.08563 A49 2.06516 -0.00000 -0.00003 -0.00000 -0.00003 2.06514 A50 1.95567 0.00000 0.00005 -0.00003 0.00002 1.95568 A51 1.81514 -0.00001 0.00001 -0.00001 0.00001 1.81514 A52 1.84492 0.00000 -0.00002 0.00006 0.00003 1.84495 A53 2.21029 -0.00007 -0.00015 -0.00011 -0.00026 2.21003 A54 2.21998 0.00007 0.00016 0.00011 0.00027 2.22025 A55 1.88887 0.00000 -0.00005 0.00007 0.00002 1.88889 A56 1.84734 -0.00002 -0.00001 -0.00014 -0.00015 1.84719 A57 1.96888 -0.00001 0.00004 0.00004 0.00008 1.96896 A58 1.90142 0.00003 -0.00004 0.00015 0.00010 1.90152 A59 1.90363 0.00003 0.00010 0.00002 0.00012 1.90375 A60 1.92343 0.00001 -0.00009 0.00003 -0.00006 1.92338 A61 2.11445 -0.00012 -0.00042 0.00011 -0.00031 2.11414 A62 1.98504 0.00004 0.00012 0.00008 0.00020 1.98523 A63 1.80518 0.00000 0.00012 0.00006 0.00018 1.80535 A64 2.01114 -0.00001 -0.00007 -0.00011 -0.00018 2.01096 A65 1.82341 -0.00001 -0.00015 0.00004 -0.00011 1.82330 A66 2.08075 -0.00001 -0.00004 0.00002 -0.00002 2.08073 A67 1.80325 0.00000 0.00011 -0.00022 -0.00012 1.80313 A68 1.91293 0.00002 0.00003 0.00021 0.00024 1.91317 A69 2.06717 0.00001 -0.00044 0.00024 -0.00020 2.06697 A70 1.81843 -0.00009 0.00081 -0.00004 0.00077 1.81920 A71 1.80688 0.00003 -0.00010 -0.00003 -0.00014 1.80674 A72 2.04883 -0.00003 0.00004 -0.00015 -0.00011 2.04872 A73 1.90504 0.00001 0.00031 -0.00007 0.00024 1.90528 A74 1.78264 0.00010 -0.00069 0.00004 -0.00065 1.78199 D1 -0.00432 0.00000 0.00001 -0.00003 -0.00002 -0.00434 D2 3.14029 -0.00000 -0.00005 -0.00003 -0.00007 3.14022 D3 0.00013 -0.00000 -0.00004 0.00004 -0.00001 0.00012 D4 3.13871 0.00000 0.00001 0.00004 0.00005 3.13876 D5 0.01040 0.00001 0.00015 -0.00011 0.00005 0.01044 D6 3.12811 0.00001 -0.00038 0.00038 0.00000 3.12811 D7 -0.01387 -0.00000 -0.00018 0.00023 0.00005 -0.01382 D8 -3.02715 -0.00002 -0.00009 -0.00020 -0.00030 -3.02744 D9 -3.13292 -0.00000 0.00032 -0.00023 0.00009 -3.13282 D10 0.13700 -0.00001 0.00041 -0.00067 -0.00026 0.13674 D11 3.11056 -0.00005 -0.00278 0.00010 -0.00268 3.10788 D12 1.03907 -0.00006 -0.00288 0.00027 -0.00261 1.03646 D13 -1.00937 -0.00003 -0.00288 0.00029 -0.00259 -1.01196 D14 -1.14589 -0.00003 -0.00306 0.00013 -0.00293 -1.14882 D15 3.06581 -0.00004 -0.00316 0.00030 -0.00286 3.06294 D16 1.01736 -0.00001 -0.00316 0.00032 -0.00285 1.01452 D17 0.99139 0.00000 -0.00308 0.00017 -0.00291 0.98848 D18 -1.08010 -0.00001 -0.00318 0.00034 -0.00284 -1.08294 D19 -3.12854 0.00002 -0.00319 0.00036 -0.00283 -3.13137 D20 -1.78194 0.00006 0.00914 0.00020 0.00934 -1.77260 D21 2.41977 0.00005 0.00920 0.00023 0.00943 2.42920 D22 0.35969 -0.00001 0.00956 0.00010 0.00966 0.36935 D23 3.12180 -0.00000 -0.00008 0.00014 0.00006 3.12185 D24 -0.00168 0.00000 -0.00001 0.00003 0.00002 -0.00166 D25 -0.03103 -0.00000 0.00003 0.00007 0.00010 -0.03093 D26 3.12868 -0.00000 0.00011 -0.00004 0.00007 3.12874 D27 -0.00278 -0.00000 -0.00004 -0.00002 -0.00005 -0.00283 D28 3.12756 0.00001 0.00006 0.00014 0.00020 3.12776 D29 -3.13547 0.00000 -0.00012 0.00004 -0.00009 -3.13556 D30 -0.00514 0.00001 -0.00003 0.00019 0.00016 -0.00498 D31 -3.13378 -0.00001 -0.00018 0.00001 -0.00017 -3.13395 D32 -0.00300 -0.00001 -0.00007 -0.00006 -0.00013 -0.00313 D33 2.99403 0.00000 0.00026 0.00033 0.00059 2.99463 D34 0.17775 -0.00000 -0.00021 -0.00039 -0.00060 0.17715 D35 -0.16562 0.00000 0.00019 0.00044 0.00063 -0.16499 D36 -2.98191 -0.00000 -0.00028 -0.00029 -0.00057 -2.98247 D37 0.00484 -0.00000 0.00002 -0.00001 0.00001 0.00485 D38 -3.11924 0.00000 0.00009 -0.00012 -0.00002 -3.11927 D39 0.00351 0.00000 0.00006 -0.00002 0.00004 0.00355 D40 -3.12411 -0.00001 -0.00005 -0.00021 -0.00026 -3.12438 D41 0.01071 -0.00000 0.00012 -0.00024 -0.00012 0.01059 D42 3.02304 -0.00001 0.00000 0.00017 0.00017 3.02322 D43 3.14057 0.00000 0.00021 -0.00008 0.00013 3.14070 D44 -0.13029 0.00000 0.00009 0.00034 0.00043 -0.12986 D45 -1.61810 0.00001 -0.00115 0.00033 -0.00082 -1.61893 D46 2.66116 0.00000 -0.00113 0.00018 -0.00096 2.66020 D47 0.46211 -0.00000 -0.00120 0.00028 -0.00093 0.46118 D48 0.48507 0.00000 -0.00123 0.00020 -0.00103 0.48404 D49 -1.51885 0.00000 -0.00121 0.00005 -0.00116 -1.52001 D50 2.56528 -0.00000 -0.00128 0.00015 -0.00113 2.56415 D51 2.51977 -0.00000 -0.00113 0.00026 -0.00086 2.51891 D52 0.51585 -0.00001 -0.00111 0.00011 -0.00100 0.51485 D53 -1.68320 -0.00001 -0.00118 0.00021 -0.00097 -1.68417 D54 2.05991 0.00000 0.00207 -0.00058 0.00150 2.06141 D55 -0.09086 -0.00001 0.00200 -0.00033 0.00167 -0.08919 D56 -2.16155 -0.00002 0.00204 -0.00057 0.00147 -2.16008 D57 -0.65756 0.00000 0.00010 -0.00002 0.00008 -0.65748 D58 -2.81907 -0.00000 0.00012 -0.00001 0.00010 -2.81897 D59 1.29303 0.00000 0.00001 0.00003 0.00003 1.29307 D60 1.39053 0.00001 0.00019 0.00001 0.00020 1.39073 D61 -0.77099 -0.00000 0.00020 0.00002 0.00023 -0.77076 D62 -2.94207 0.00001 0.00009 0.00007 0.00016 -2.94191 D63 -2.75379 0.00001 0.00010 0.00006 0.00016 -2.75363 D64 1.36788 -0.00000 0.00011 0.00007 0.00018 1.36806 D65 -0.80320 0.00001 0.00001 0.00011 0.00012 -0.80308 D66 -1.25195 -0.00002 0.00061 -0.00031 0.00031 -1.25164 D67 3.09614 -0.00000 0.00054 -0.00038 0.00016 3.09630 D68 0.95847 -0.00001 0.00068 -0.00043 0.00025 0.95872 D69 2.69475 -0.00004 0.00092 -0.00021 0.00070 2.69545 D70 0.63162 0.00000 0.00106 -0.00017 0.00089 0.63251 D71 -1.44207 -0.00001 0.00118 -0.00023 0.00095 -1.44112 D72 -1.47158 -0.00004 0.00074 -0.00011 0.00063 -1.47095 D73 2.74848 0.00000 0.00088 -0.00007 0.00081 2.74929 D74 0.67478 -0.00001 0.00100 -0.00012 0.00088 0.67567 D75 0.73434 -0.00003 0.00097 -0.00030 0.00067 0.73502 D76 -1.32879 0.00001 0.00111 -0.00025 0.00086 -1.32793 D77 2.88071 -0.00000 0.00123 -0.00031 0.00093 2.88163 D78 3.11244 0.00001 0.00047 0.00030 0.00077 3.11321 D79 1.11077 0.00001 0.00059 0.00029 0.00088 1.11165 D80 -1.04620 -0.00000 0.00047 0.00039 0.00086 -1.04534 D81 -2.50063 0.00002 -0.00126 0.00005 -0.00121 -2.50184 D82 0.79624 0.00001 -0.00114 -0.00046 -0.00160 0.79463 D83 -0.45648 0.00002 -0.00150 0.00009 -0.00141 -0.45789 D84 2.84038 0.00001 -0.00137 -0.00043 -0.00180 2.83858 D85 1.63266 -0.00001 -0.00155 0.00013 -0.00143 1.63124 D86 -1.35366 -0.00001 -0.00143 -0.00039 -0.00182 -1.35547 D87 -0.34485 0.00000 -0.00192 0.00029 -0.00163 -0.34649 D88 -2.48581 -0.00005 -0.00209 0.00031 -0.00178 -2.48759 D89 1.72045 -0.00001 -0.00202 0.00027 -0.00175 1.71870 D90 -0.53907 -0.00002 -0.00364 -0.00104 -0.00468 -0.54375 D91 -2.84044 -0.00001 -0.00363 -0.00102 -0.00466 -2.84510 D92 1.34296 -0.00002 -0.00353 -0.00125 -0.00478 1.33818 D93 2.73235 -0.00001 -0.00014 -0.00016 -0.00030 2.73205 D94 -1.29118 -0.00002 -0.00015 -0.00025 -0.00040 -1.29158 D95 0.83520 0.00000 -0.00005 -0.00015 -0.00020 0.83500 D96 -1.32502 -0.00004 -0.00002 -0.00000 -0.00002 -1.32503 D97 2.64429 0.00009 -0.00049 0.00005 -0.00044 2.64385 D98 0.78564 0.00000 0.00003 0.00003 0.00006 0.78570 D99 2.14964 -0.00012 -0.00885 -0.00064 -0.00948 2.14015 D100 -0.17471 -0.00002 -0.00903 -0.00081 -0.00984 -0.18455 D101 -2.25685 -0.00008 -0.00894 -0.00067 -0.00961 -2.26647 D102 3.13567 -0.00003 0.00026 -0.00030 -0.00004 3.13562 D103 -1.26406 -0.00003 0.00038 -0.00030 0.00007 -1.26399 D104 0.97141 -0.00003 0.00041 -0.00030 0.00011 0.97151 D105 -1.25150 0.00001 0.00017 0.00015 0.00032 -1.25118 D106 0.96539 0.00004 -0.00025 0.00038 0.00013 0.96552 D107 -3.13707 0.00006 -0.00044 0.00019 -0.00025 -3.13733 Item Value Threshold Converged? Maximum Force 0.000211 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.032507 0.010000 NO RMS Displacement 0.007590 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.365058 0.000000 3 C 7.049365 4.588954 0.000000 4 C 2.668923 2.121956 6.079078 0.000000 5 C 2.305790 3.517315 7.325913 1.410147 0.000000 6 C 2.226578 2.206779 5.279073 1.397450 2.383733 7 C 6.497189 4.139529 1.523808 5.654745 6.945680 8 C 5.937173 4.728518 2.569395 5.762202 6.891954 9 C 4.403791 3.786795 3.242500 4.402105 5.434052 10 C 4.423962 2.548188 3.403554 3.635862 4.883346 11 N 3.538683 4.280942 8.327646 2.418119 1.353020 12 N 1.337387 4.438445 7.736593 2.377964 1.348072 13 N 1.339030 3.528655 5.842068 2.442619 2.813600 14 N 4.029762 1.310778 5.727114 1.381455 2.554905 15 N 3.568426 1.388545 4.185051 2.206184 3.523670 16 O 6.441916 5.422724 3.754611 6.433931 7.539224 17 O 3.974513 4.639435 4.566456 4.745809 5.521725 18 O 11.015790 7.587852 6.230688 9.033256 10.045697 19 O 8.852641 5.959843 5.334020 7.017540 7.881718 20 O 7.885369 3.762525 3.663819 5.748041 7.064942 21 O 9.468765 5.622147 5.756774 7.154669 8.206245 22 O 6.562264 3.547005 3.030844 4.850567 5.964924 23 O 5.689175 2.787661 2.419533 4.465777 5.823376 24 O 7.833855 4.626548 1.449043 6.397351 7.706691 25 O 9.066580 5.586690 3.727294 7.233514 8.410918 26 P 9.504380 6.009899 5.185558 7.458187 8.496165 27 P 7.579468 4.037724 2.644253 5.768785 7.022905 28 H 1.087578 5.399316 7.697744 3.756261 3.269734 29 H 5.425082 1.079981 4.258213 3.176737 4.549695 30 H 7.868750 5.673028 1.093646 7.100027 8.309309 31 H 6.395777 4.317604 1.092938 5.529370 6.676509 32 H 7.419438 4.824772 2.145613 6.497155 7.827143 33 H 6.428425 5.564778 2.663984 6.471641 7.520133 34 H 4.279837 3.750128 3.012618 4.221583 5.188023 35 H 4.668202 3.080403 4.233877 4.053301 5.231668 36 H 3.835562 5.260169 9.167936 3.314231 2.037234 37 H 4.345706 4.086362 8.246912 2.622697 2.046381 38 H 7.400049 6.166135 3.878484 7.320326 8.462198 39 H 2.997292 4.349878 5.106161 4.052629 4.671995 40 H 11.160100 8.007372 6.312631 9.342237 10.307307 41 H 7.877618 5.120994 4.691076 6.110645 6.986770 42 H 8.385560 4.216680 4.539920 6.085617 7.324360 6 7 8 9 10 6 C 0.000000 7 C 4.686174 0.000000 8 C 4.540634 1.544375 0.000000 9 C 3.107131 2.390063 1.537518 0.000000 10 C 2.547060 2.345028 2.370331 1.547261 0.000000 11 N 3.647186 8.041011 8.126470 6.707527 6.048792 12 N 2.684028 7.291694 6.948771 5.419607 5.188743 13 N 1.345876 5.190885 4.633092 3.104697 3.117051 14 N 2.294529 5.391129 5.864063 4.738996 3.660779 15 N 1.379959 3.510879 3.688350 2.531476 1.463222 16 O 5.162942 2.446863 1.415724 2.389877 2.911438 17 O 3.349950 3.644675 2.432628 1.389447 2.491534 18 O 9.203729 7.431085 8.735214 8.919017 8.489311 19 O 7.262129 6.502297 7.576918 7.391687 7.059146 20 O 5.720483 4.005765 5.454410 5.526896 4.570424 21 O 7.525509 6.545064 7.917200 7.843901 7.035364 22 O 4.753644 3.902865 4.908927 4.621319 4.240266 23 O 3.649158 1.439181 2.387858 2.366149 1.420023 24 O 5.861155 2.427680 3.825513 4.392428 4.107553 25 O 7.136218 4.871346 6.206490 6.473680 6.060959 26 P 7.657130 6.261351 7.559302 7.586943 7.055835 27 P 5.572446 3.521489 4.858227 4.972300 4.435109 28 H 3.213928 7.124929 6.361584 4.868838 5.142016 29 H 3.231540 3.872928 4.783048 4.162553 2.825170 30 H 6.230201 2.167091 2.876128 3.863245 4.287960 31 H 4.772010 2.178545 2.819228 3.029354 3.370738 32 H 5.562975 1.096679 2.187825 3.296183 3.087270 33 H 5.245944 2.213376 1.099799 2.191115 3.341569 34 H 3.060667 2.702681 2.148901 1.104473 2.147698 35 H 2.976820 2.927571 2.785413 2.175809 1.097108 36 H 4.419340 8.909041 8.901850 7.439718 6.903119 37 H 3.995575 8.041067 8.315892 6.985547 6.182200 38 H 6.079810 2.701327 1.950091 3.238622 3.730697 39 H 2.680899 4.276969 3.264601 1.911679 2.669392 40 H 9.453827 7.631353 8.839229 9.037956 8.768295 41 H 6.306893 5.789597 6.779970 6.489028 6.184259 42 H 6.262810 4.978841 6.406995 6.392400 5.406996 11 12 13 14 15 11 N 0.000000 12 N 2.324802 0.000000 13 N 4.165704 2.410445 0.000000 14 N 3.064825 3.717146 3.588615 0.000000 15 N 4.623836 4.041728 2.460144 2.261504 0.000000 16 O 8.798951 7.524190 5.142462 6.571844 4.350962 17 O 6.864899 5.190443 2.797433 5.396042 3.259933 18 O 10.289676 10.992176 10.237070 8.050741 8.302600 19 O 8.124594 8.760836 8.224015 6.221564 6.608637 20 O 7.586219 8.030141 6.887162 4.649396 4.515777 21 O 8.349703 9.310525 8.728922 5.981343 6.616710 22 O 6.582317 6.733634 5.707519 4.179671 3.925125 23 O 6.851637 6.325488 4.419153 4.078032 2.326735 24 O 8.542288 8.335253 6.671581 5.739665 4.650094 25 O 8.924801 9.254287 8.121433 6.336440 6.091187 26 P 8.768392 9.465242 8.731553 6.461545 6.769100 27 P 7.659710 7.833433 6.575756 4.921885 4.466600 28 H 4.381253 2.057635 2.059966 5.116364 4.487969 29 H 5.193388 5.514788 4.513518 2.129149 2.149500 30 H 9.340947 8.634479 6.660154 6.806464 5.191173 31 H 7.668614 7.042060 5.283529 5.302943 3.870807 32 H 8.894205 8.213248 6.094664 6.123363 4.319988 33 H 8.763427 7.482916 5.197277 6.641500 4.522622 34 H 6.414456 5.198327 3.106738 4.573973 2.632514 35 H 6.392321 5.471733 3.400191 4.122561 2.097570 36 H 1.009025 2.506267 4.710419 4.062670 5.508094 37 H 1.008913 3.233497 4.765182 2.783304 4.722129 38 H 9.705699 8.477627 6.098396 7.368003 5.188297 39 H 6.024350 4.239426 1.880621 4.893880 2.976375 40 H 10.588948 11.175394 10.402180 8.464878 8.611209 41 H 7.313623 7.824883 7.242957 5.394165 5.694635 42 H 7.679683 8.386790 7.488791 4.882329 5.160459 16 17 18 19 20 16 O 0.000000 17 O 2.691299 0.000000 18 O 9.870693 10.272809 0.000000 19 O 8.849776 8.645514 2.504416 0.000000 20 O 6.283608 6.854380 4.565010 4.111723 0.000000 21 O 8.930088 9.162961 2.595308 2.658135 2.831084 22 O 6.151231 5.903846 4.548529 2.826136 2.648879 23 O 3.088085 3.610483 7.386983 6.266838 3.399305 24 O 4.840358 5.768538 5.063740 4.547096 2.509109 25 O 7.312863 7.850931 2.561850 2.548013 2.546981 26 P 8.698900 8.927589 1.591134 1.599246 3.228563 27 P 5.950239 6.347859 4.081174 3.236416 1.592938 28 H 6.779808 4.166012 11.908101 9.716840 8.850468 29 H 5.459192 5.195264 6.907490 5.569907 2.798920 30 H 3.951390 5.057223 6.517850 5.856062 4.506045 31 H 4.183984 4.322433 6.176680 4.879991 3.934900 32 H 2.537161 4.405387 7.667043 7.071537 4.165931 33 H 2.085650 2.871533 8.826253 7.678498 6.043335 34 H 3.322085 2.079236 8.320257 6.625318 5.370852 35 H 2.767211 2.641899 9.366849 8.047154 5.203988 36 H 9.574696 7.481370 11.054686 8.817829 8.545375 37 H 9.035540 7.320972 9.666130 7.584115 7.086165 38 H 0.969542 3.599965 9.957536 9.149269 6.533570 39 H 3.606209 0.987480 10.439925 8.644355 7.034026 40 H 10.037465 10.367067 0.972419 2.512265 5.180922 41 H 8.070159 7.713681 3.343065 0.989900 3.759936 42 H 7.260220 7.704591 4.061256 3.762640 0.990058 21 22 23 24 25 21 O 0.000000 22 O 3.569083 0.000000 23 O 6.029664 3.527816 0.000000 24 O 4.530222 2.628507 2.828520 0.000000 25 O 2.560442 2.560121 4.895301 2.516732 0.000000 26 P 1.481562 3.114073 6.027325 4.045914 1.649287 27 P 3.122773 1.489810 3.311455 1.586134 1.649590 28 H 10.465861 7.432931 6.461127 8.605986 9.933791 29 H 4.864213 3.245904 2.519787 4.004402 4.886284 30 H 6.428103 3.887270 3.371500 2.037768 4.139891 31 H 5.716348 2.504923 2.715294 2.086121 3.801080 32 H 6.813327 4.638768 2.056562 2.648317 5.130292 33 H 8.315108 5.187771 3.302623 4.072672 6.368615 34 H 7.394779 3.962739 2.714873 4.172508 5.984937 35 H 7.794345 5.248771 2.073716 4.886465 6.924923 36 H 9.189860 7.403696 7.766828 9.436755 9.775046 37 H 7.635137 6.248573 6.799293 8.290375 8.449960 38 H 9.181337 6.565363 3.616247 4.900893 7.415583 39 H 9.202311 5.947021 3.965055 6.216851 8.105340 40 H 3.413948 4.729591 7.711259 5.289934 2.891231 41 H 2.978481 1.978079 5.495787 4.077616 2.593735 42 H 1.975569 2.981640 4.323542 3.329737 2.574119 26 27 28 29 30 26 P 0.000000 27 P 2.762675 0.000000 28 H 10.426263 8.460704 0.000000 29 H 5.356624 3.370086 6.443112 0.000000 30 H 5.693673 3.419574 8.427687 5.342311 0.000000 31 H 5.056136 2.689612 7.031372 4.186391 1.787180 32 H 6.602586 3.935244 8.043944 4.388082 2.475944 33 H 7.768221 5.199416 6.745738 5.639062 2.603973 34 H 7.007130 4.567951 4.774543 4.175460 3.655340 35 H 7.935374 5.302442 5.317272 3.326664 5.034158 36 H 9.565645 8.550937 4.487587 6.188900 10.153763 37 H 8.160556 7.270514 5.265719 4.857178 9.289789 38 H 8.895873 6.188465 7.727552 6.076386 3.845181 39 H 9.031817 6.570067 3.193630 5.079595 5.712280 40 H 2.162664 4.425553 11.999943 7.409717 6.492478 41 H 2.136736 2.753199 8.735316 4.831475 5.312179 42 H 2.732512 2.132738 9.387571 3.275486 5.349244 31 32 33 34 35 31 H 0.000000 32 H 3.069511 0.000000 33 H 2.798992 2.804281 0.000000 34 H 2.443371 3.761281 2.413653 0.000000 35 H 4.362596 3.371857 3.844505 3.049651 0.000000 36 H 8.453201 9.793685 9.484854 7.108639 7.238382 37 H 7.626425 8.850581 8.982171 6.668165 6.570447 38 H 4.484272 2.459412 2.303958 4.056702 3.602706 39 H 4.713805 5.112196 3.724081 2.302583 2.849408 40 H 6.172471 7.927273 8.813357 8.360578 9.700732 41 H 4.125982 6.457261 6.909702 5.699687 7.195315 42 H 4.707102 5.152226 6.973284 6.162861 6.042505 36 37 38 39 40 36 H 0.000000 37 H 1.743145 0.000000 38 H 10.498297 9.902508 0.000000 39 H 6.586899 6.555832 4.542038 0.000000 40 H 11.310637 10.019388 10.110388 10.545677 0.000000 41 H 8.019238 6.840180 8.435226 7.679933 3.373793 42 H 8.620099 7.069474 7.523198 7.811287 4.788909 41 42 41 H 0.000000 42 H 3.582745 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.914891 -1.346707 -1.031962 2 6 0 1.244476 -0.973774 1.300998 3 6 0 -0.964445 2.526707 -0.680365 4 6 0 2.813685 -2.104820 0.428635 5 6 0 3.727794 -3.064256 -0.053447 6 6 0 3.081492 -0.774588 0.094526 7 6 0 0.164997 2.888915 0.276274 8 6 0 1.430594 3.422678 -0.429739 9 6 0 2.253692 2.136456 -0.608915 10 6 0 1.930497 1.410209 0.718536 11 7 0 3.595804 -4.383224 0.217777 12 7 0 4.779229 -2.655257 -0.791352 13 7 0 4.125492 -0.340397 -0.635490 14 7 0 1.660001 -2.211146 1.181048 15 7 0 2.052911 -0.046581 0.656946 16 8 0 2.162279 4.296024 0.410604 17 8 0 3.597138 2.398472 -0.847793 18 8 0 -6.089195 -1.016911 -0.646027 19 8 0 -3.908146 -1.831926 -1.568457 20 8 0 -2.337889 0.104738 1.701083 21 8 0 -4.307620 -1.824910 1.059480 22 8 0 -1.579391 -0.439495 -0.777839 23 8 0 0.573012 1.715292 1.002481 24 8 0 -2.083338 1.996183 0.072196 25 8 0 -3.957537 0.347603 -0.249525 26 15 0 -4.556399 -1.189107 -0.255392 27 15 0 -2.357747 0.435572 0.143005 28 1 0 5.778089 -1.063787 -1.630019 29 1 0 0.352553 -0.657496 1.821383 30 1 0 -1.344482 3.419205 -1.185420 31 1 0 -0.643680 1.792523 -1.423734 32 1 0 -0.208885 3.617416 1.005797 33 1 0 1.207294 3.891962 -1.399001 34 1 0 1.787540 1.549186 -1.419887 35 1 0 2.580981 1.793357 1.514598 36 1 0 4.202067 -5.034991 -0.257382 37 1 0 2.746342 -4.717509 0.647395 38 1 0 1.665620 5.124634 0.492738 39 1 0 4.035008 1.516346 -0.920190 40 1 0 -6.219875 -0.848721 -1.594833 41 1 0 -2.938518 -1.632886 -1.578708 42 1 0 -2.922465 -0.675447 1.873700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2379521 0.1059393 0.0796919 443 basis functions, 864 primitive gaussians, 443 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3168.1819485311 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2098.96078970 A.U. after 10 cycles Convg = 0.3572D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000162399 RMS 0.000019689 Step number 61 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 2.72D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00233 0.00272 0.00314 0.00401 0.00519 Eigenvalues --- 0.00589 0.00708 0.00884 0.01491 0.01517 Eigenvalues --- 0.01934 0.02108 0.02191 0.02236 0.02383 Eigenvalues --- 0.02403 0.02809 0.02854 0.02909 0.03013 Eigenvalues --- 0.03123 0.03492 0.04217 0.04393 0.05070 Eigenvalues --- 0.05182 0.05310 0.05544 0.05586 0.05666 Eigenvalues --- 0.05834 0.05926 0.06185 0.06448 0.06902 Eigenvalues --- 0.07017 0.07438 0.07753 0.09745 0.10686 Eigenvalues --- 0.11854 0.12726 0.13738 0.14164 0.14401 Eigenvalues --- 0.14831 0.15317 0.15971 0.15998 0.16002 Eigenvalues --- 0.16025 0.16089 0.16273 0.16422 0.16558 Eigenvalues --- 0.16638 0.17490 0.17786 0.18692 0.19229 Eigenvalues --- 0.20153 0.20586 0.22571 0.22991 0.23740 Eigenvalues --- 0.23872 0.24211 0.24548 0.25010 0.25023 Eigenvalues --- 0.25333 0.25684 0.25928 0.26749 0.26841 Eigenvalues --- 0.28199 0.29515 0.30817 0.33973 0.34073 Eigenvalues --- 0.34182 0.34228 0.34306 0.34313 0.36909 Eigenvalues --- 0.39262 0.39398 0.40336 0.40763 0.42565 Eigenvalues --- 0.43137 0.44046 0.44164 0.44651 0.48038 Eigenvalues --- 0.48114 0.50353 0.51052 0.51198 0.51407 Eigenvalues --- 0.52183 0.52916 0.53986 0.54589 0.55638 Eigenvalues --- 0.56779 0.61138 0.62176 0.63754 0.65102 Eigenvalues --- 0.73431 0.74624 0.76973 0.80046 0.91164 Eigenvalues --- 0.93969 0.98610 0.99414 1.00592 1.01762 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.63257 -0.21403 -0.75868 -0.02368 0.36551 DIIS coeff's: 0.02487 -0.14949 0.11054 0.00298 0.00895 DIIS coeff's: 0.01169 -0.01633 -0.00211 0.01736 -0.02875 DIIS coeff's: 0.01860 Cosine: 0.905 > 0.500 Length: 1.647 GDIIS step was calculated using 16 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00144248 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52729 0.00001 0.00002 0.00000 0.00002 2.52731 R2 2.53040 -0.00000 -0.00001 0.00000 -0.00001 2.53039 R3 2.05522 -0.00000 0.00000 -0.00000 0.00000 2.05523 R4 2.47701 0.00002 0.00005 0.00000 0.00005 2.47706 R5 2.62397 -0.00004 -0.00012 0.00000 -0.00012 2.62385 R6 2.04087 -0.00000 0.00000 0.00001 0.00001 2.04088 R7 2.87958 0.00002 0.00001 0.00003 0.00004 2.87962 R8 2.73829 -0.00002 -0.00001 -0.00004 -0.00004 2.73825 R9 2.06669 -0.00000 -0.00001 -0.00000 -0.00001 2.06668 R10 2.06535 -0.00000 -0.00002 0.00001 -0.00001 2.06534 R11 2.66479 0.00001 0.00003 0.00001 0.00004 2.66483 R12 2.64080 -0.00000 0.00001 -0.00001 0.00000 2.64080 R13 2.61057 -0.00001 -0.00001 -0.00001 -0.00002 2.61055 R14 2.55684 0.00000 -0.00001 -0.00001 -0.00001 2.55682 R15 2.54749 -0.00001 -0.00002 -0.00000 -0.00002 2.54746 R16 2.54334 0.00000 -0.00001 0.00001 0.00000 2.54334 R17 2.60774 -0.00000 -0.00001 0.00001 0.00000 2.60775 R18 2.91845 -0.00001 -0.00003 0.00000 -0.00002 2.91842 R19 2.71966 0.00003 0.00005 0.00000 0.00005 2.71971 R20 2.07242 -0.00001 -0.00002 -0.00000 -0.00002 2.07240 R21 2.90549 -0.00000 0.00005 0.00000 0.00005 2.90554 R22 2.67533 -0.00001 0.00004 -0.00003 0.00001 2.67534 R23 2.07832 -0.00000 -0.00001 -0.00000 -0.00001 2.07831 R24 2.92390 0.00000 -0.00004 -0.00002 -0.00006 2.92384 R25 2.62567 0.00001 0.00002 0.00000 0.00003 2.62570 R26 2.08715 -0.00001 -0.00002 -0.00000 -0.00003 2.08713 R27 2.76509 0.00001 -0.00003 0.00001 -0.00001 2.76507 R28 2.68345 -0.00001 -0.00007 0.00001 -0.00006 2.68340 R29 2.07323 0.00000 0.00002 0.00001 0.00002 2.07326 R30 1.90678 -0.00000 -0.00000 -0.00000 -0.00001 1.90677 R31 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 R32 1.83217 -0.00001 -0.00001 -0.00000 -0.00002 1.83215 R33 1.86607 -0.00001 -0.00002 -0.00000 -0.00002 1.86605 R34 3.00681 0.00002 0.00005 0.00001 0.00005 3.00686 R35 1.83760 0.00000 0.00001 0.00000 0.00001 1.83762 R36 3.02214 0.00003 0.00001 0.00001 0.00002 3.02216 R37 1.87064 -0.00016 -0.00028 -0.00004 -0.00031 1.87033 R38 3.01022 -0.00005 -0.00001 -0.00002 -0.00004 3.01018 R39 1.87094 -0.00005 -0.00018 0.00002 -0.00017 1.87077 R40 2.79975 -0.00003 -0.00009 -0.00000 -0.00009 2.79965 R41 2.81533 -0.00005 -0.00006 -0.00000 -0.00007 2.81526 R42 2.99736 -0.00009 -0.00012 -0.00005 -0.00017 2.99719 R43 3.11670 0.00016 0.00037 0.00007 0.00044 3.11714 R44 3.11727 0.00001 -0.00015 0.00000 -0.00014 3.11713 A1 2.24241 -0.00000 0.00001 -0.00002 -0.00001 2.24239 A2 2.01969 0.00000 -0.00002 0.00001 -0.00001 2.01968 A3 2.02108 0.00000 0.00001 0.00001 0.00002 2.02110 A4 1.98596 0.00001 0.00003 -0.00000 0.00003 1.98598 A5 2.19242 -0.00001 -0.00000 -0.00003 -0.00003 2.19239 A6 2.10456 0.00000 -0.00003 0.00003 0.00001 2.10457 A7 1.91060 -0.00001 0.00010 -0.00003 0.00007 1.91067 A8 1.93211 -0.00001 -0.00024 0.00009 -0.00016 1.93195 A9 1.94888 0.00001 0.00015 -0.00008 0.00007 1.94895 A10 1.84450 0.00000 -0.00003 -0.00000 -0.00003 1.84447 A11 1.91125 0.00000 -0.00010 0.00007 -0.00003 1.91122 A12 1.91355 0.00000 0.00011 -0.00004 0.00007 1.91362 A13 2.02828 -0.00000 -0.00003 -0.00001 -0.00004 2.02824 A14 2.31202 0.00001 0.00001 0.00001 0.00002 2.31204 A15 1.94285 -0.00000 0.00001 -0.00000 0.00001 1.94286 A16 2.13116 -0.00001 -0.00004 -0.00001 -0.00005 2.13111 A17 2.07865 0.00000 0.00000 0.00001 0.00001 2.07866 A18 2.07324 0.00000 0.00003 -0.00000 0.00003 2.07328 A19 2.19620 0.00000 0.00003 -0.00001 0.00003 2.19623 A20 1.83578 0.00000 -0.00002 0.00000 -0.00002 1.83576 A21 2.25114 -0.00000 -0.00001 0.00001 -0.00000 2.25113 A22 1.98511 -0.00002 -0.00022 0.00002 -0.00019 1.98491 A23 1.91036 0.00003 0.00018 -0.00008 0.00010 1.91046 A24 1.89951 -0.00000 -0.00012 0.00013 0.00001 1.89952 A25 1.85479 -0.00000 0.00002 0.00003 0.00005 1.85484 A26 1.93253 0.00001 0.00019 -0.00012 0.00007 1.93260 A27 1.87832 -0.00001 -0.00003 0.00002 -0.00001 1.87830 A28 1.77507 0.00000 0.00003 0.00000 0.00003 1.77510 A29 1.94484 0.00001 0.00010 -0.00003 0.00007 1.94492 A30 1.96490 -0.00000 -0.00000 -0.00001 -0.00001 1.96489 A31 1.88447 -0.00001 -0.00005 -0.00000 -0.00005 1.88442 A32 1.94223 0.00001 -0.00002 -0.00002 -0.00004 1.94219 A33 1.94425 0.00000 -0.00005 0.00004 -0.00001 1.94424 A34 1.75265 0.00000 -0.00005 0.00001 -0.00004 1.75262 A35 1.96048 -0.00001 -0.00001 -0.00007 -0.00008 1.96040 A36 1.88014 0.00000 -0.00001 0.00000 -0.00001 1.88014 A37 2.02414 -0.00000 0.00006 -0.00004 0.00003 2.02417 A38 1.86734 0.00000 0.00009 0.00001 0.00011 1.86744 A39 1.96288 0.00000 -0.00008 0.00007 -0.00001 1.96288 A40 1.99734 0.00001 0.00018 -0.00003 0.00015 1.99749 A41 1.84460 -0.00000 -0.00001 -0.00002 -0.00003 1.84456 A42 1.91213 -0.00001 -0.00007 -0.00001 -0.00008 1.91205 A43 1.87789 -0.00000 -0.00010 0.00006 -0.00005 1.87785 A44 1.90566 -0.00001 -0.00004 0.00001 -0.00003 1.90563 A45 1.92482 0.00000 0.00005 -0.00001 0.00004 1.92486 A46 2.06766 0.00000 0.00008 0.00001 0.00010 2.06776 A47 2.08345 -0.00000 0.00002 0.00002 0.00004 2.08349 A48 2.08563 -0.00000 0.00005 0.00001 0.00007 2.08569 A49 2.06514 0.00000 0.00000 0.00000 0.00001 2.06514 A50 1.95568 0.00000 -0.00002 0.00002 -0.00000 1.95568 A51 1.81514 -0.00001 -0.00005 0.00001 -0.00004 1.81511 A52 1.84495 -0.00000 0.00002 -0.00000 0.00002 1.84497 A53 2.21003 -0.00001 -0.00015 0.00000 -0.00015 2.20988 A54 2.22025 0.00001 0.00012 0.00004 0.00016 2.22041 A55 1.88889 -0.00001 -0.00000 -0.00002 -0.00002 1.88886 A56 1.84719 -0.00000 -0.00009 0.00003 -0.00006 1.84713 A57 1.96896 -0.00000 -0.00000 0.00003 0.00003 1.96898 A58 1.90152 0.00002 0.00015 -0.00002 0.00013 1.90165 A59 1.90375 0.00002 0.00015 0.00011 0.00026 1.90401 A60 1.92338 -0.00000 -0.00005 -0.00001 -0.00005 1.92333 A61 2.11414 0.00001 0.00013 -0.00004 0.00008 2.11422 A62 1.98523 0.00002 0.00006 -0.00002 0.00004 1.98527 A63 1.80535 0.00000 0.00005 0.00005 0.00010 1.80545 A64 2.01096 -0.00001 -0.00006 -0.00003 -0.00009 2.01087 A65 1.82330 -0.00000 -0.00006 -0.00001 -0.00007 1.82323 A66 2.08073 -0.00000 0.00004 -0.00002 0.00002 2.08075 A67 1.80313 -0.00001 -0.00019 -0.00004 -0.00023 1.80290 A68 1.91317 0.00002 0.00018 0.00006 0.00024 1.91341 A69 2.06697 0.00001 0.00011 -0.00002 0.00010 2.06707 A70 1.81920 -0.00002 -0.00004 -0.00003 -0.00007 1.81913 A71 1.80674 0.00001 0.00003 0.00004 0.00008 1.80682 A72 2.04872 -0.00001 -0.00012 0.00000 -0.00012 2.04860 A73 1.90528 -0.00000 0.00005 -0.00003 0.00002 1.90530 A74 1.78199 0.00002 -0.00003 0.00004 0.00001 1.78200 D1 -0.00434 0.00000 -0.00003 0.00004 0.00001 -0.00432 D2 3.14022 0.00000 -0.00003 0.00004 0.00001 3.14023 D3 0.00012 0.00000 0.00003 -0.00002 0.00002 0.00014 D4 3.13876 0.00000 0.00004 -0.00002 0.00002 3.13878 D5 0.01044 0.00000 0.00006 0.00001 0.00007 0.01051 D6 3.12811 0.00000 0.00025 -0.00016 0.00009 3.12820 D7 -0.01382 -0.00001 -0.00013 0.00006 -0.00007 -0.01389 D8 -3.02744 -0.00001 -0.00010 -0.00022 -0.00032 -3.02777 D9 -3.13282 -0.00000 -0.00031 0.00022 -0.00009 -3.13291 D10 0.13674 -0.00001 -0.00028 -0.00006 -0.00034 0.13640 D11 3.10788 0.00000 -0.00031 -0.00004 -0.00034 3.10754 D12 1.03646 0.00000 -0.00031 -0.00003 -0.00034 1.03612 D13 -1.01196 -0.00000 -0.00030 -0.00008 -0.00039 -1.01235 D14 -1.14882 -0.00000 -0.00042 -0.00001 -0.00043 -1.14925 D15 3.06294 -0.00000 -0.00043 0.00000 -0.00043 3.06252 D16 1.01452 -0.00001 -0.00042 -0.00005 -0.00047 1.01405 D17 0.98848 0.00000 -0.00035 -0.00005 -0.00040 0.98808 D18 -1.08294 -0.00000 -0.00036 -0.00004 -0.00040 -1.08334 D19 -3.13137 -0.00000 -0.00035 -0.00009 -0.00044 -3.13181 D20 -1.77260 -0.00001 0.00062 -0.00019 0.00043 -1.77217 D21 2.42920 -0.00000 0.00087 -0.00028 0.00059 2.42979 D22 0.36935 -0.00001 0.00081 -0.00027 0.00054 0.36989 D23 3.12185 0.00000 0.00003 0.00005 0.00008 3.12193 D24 -0.00166 0.00000 0.00002 0.00003 0.00005 -0.00161 D25 -0.03093 -0.00000 0.00010 -0.00002 0.00008 -0.03085 D26 3.12874 -0.00000 0.00009 -0.00004 0.00005 3.12880 D27 -0.00283 0.00000 -0.00001 -0.00001 -0.00002 -0.00285 D28 3.12776 -0.00000 -0.00005 0.00005 0.00001 3.12776 D29 -3.13556 0.00000 -0.00007 0.00004 -0.00002 -3.13558 D30 -0.00498 -0.00000 -0.00010 0.00011 0.00001 -0.00497 D31 -3.13395 -0.00000 -0.00004 -0.00001 -0.00005 -3.13399 D32 -0.00313 -0.00000 0.00003 -0.00007 -0.00004 -0.00317 D33 2.99463 0.00000 0.00030 0.00006 0.00037 2.99499 D34 0.17715 0.00000 -0.00027 -0.00007 -0.00033 0.17681 D35 -0.16499 0.00000 0.00031 0.00008 0.00039 -0.16460 D36 -2.98247 0.00000 -0.00026 -0.00005 -0.00031 -2.98278 D37 0.00485 -0.00000 -0.00000 -0.00005 -0.00005 0.00480 D38 -3.11927 -0.00000 -0.00001 -0.00006 -0.00007 -3.11934 D39 0.00355 -0.00000 -0.00001 0.00000 -0.00001 0.00354 D40 -3.12438 0.00000 0.00003 -0.00008 -0.00005 -3.12442 D41 0.01059 0.00000 0.00013 -0.00010 0.00003 0.01062 D42 3.02322 0.00000 0.00008 0.00018 0.00026 3.02348 D43 3.14070 0.00000 0.00009 -0.00003 0.00006 3.14076 D44 -0.12986 0.00000 0.00004 0.00025 0.00029 -0.12957 D45 -1.61893 -0.00002 -0.00041 -0.00011 -0.00051 -1.61944 D46 2.66020 -0.00001 -0.00040 -0.00010 -0.00050 2.65970 D47 0.46118 -0.00001 -0.00041 -0.00013 -0.00054 0.46064 D48 0.48404 -0.00000 -0.00030 -0.00018 -0.00048 0.48356 D49 -1.52001 0.00001 -0.00030 -0.00017 -0.00047 -1.52048 D50 2.56415 0.00001 -0.00031 -0.00020 -0.00051 2.56365 D51 2.51891 -0.00001 -0.00023 -0.00020 -0.00043 2.51847 D52 0.51485 0.00000 -0.00023 -0.00019 -0.00042 0.51443 D53 -1.68417 -0.00000 -0.00024 -0.00022 -0.00046 -1.68463 D54 2.06141 -0.00001 0.00033 0.00024 0.00057 2.06198 D55 -0.08919 0.00000 0.00048 0.00024 0.00072 -0.08847 D56 -2.16008 -0.00000 0.00027 0.00036 0.00062 -2.15946 D57 -0.65748 -0.00000 0.00004 0.00005 0.00008 -0.65740 D58 -2.81897 -0.00000 -0.00000 0.00012 0.00012 -2.81886 D59 1.29307 0.00000 0.00011 0.00007 0.00018 1.29325 D60 1.39073 0.00000 0.00014 0.00002 0.00016 1.39089 D61 -0.77076 0.00000 0.00010 0.00009 0.00019 -0.77057 D62 -2.94191 0.00001 0.00022 0.00004 0.00026 -2.94165 D63 -2.75363 -0.00000 0.00003 0.00006 0.00009 -2.75354 D64 1.36806 -0.00000 -0.00001 0.00013 0.00013 1.36819 D65 -0.80308 0.00000 0.00011 0.00008 0.00019 -0.80289 D66 -1.25164 -0.00001 -0.00068 -0.00080 -0.00148 -1.25312 D67 3.09630 -0.00001 -0.00073 -0.00079 -0.00152 3.09478 D68 0.95872 -0.00001 -0.00064 -0.00080 -0.00144 0.95728 D69 2.69545 0.00001 0.00022 0.00013 0.00035 2.69581 D70 0.63251 0.00000 0.00026 0.00009 0.00035 0.63286 D71 -1.44112 0.00000 0.00024 0.00012 0.00036 -1.44076 D72 -1.47095 -0.00000 0.00020 0.00004 0.00024 -1.47071 D73 2.74929 -0.00000 0.00023 0.00000 0.00024 2.74953 D74 0.67567 -0.00001 0.00022 0.00003 0.00025 0.67592 D75 0.73502 0.00000 0.00022 0.00012 0.00034 0.73536 D76 -1.32793 -0.00000 0.00026 0.00008 0.00034 -1.32759 D77 2.88163 -0.00000 0.00024 0.00010 0.00035 2.88198 D78 3.11321 0.00000 0.00017 0.00019 0.00036 3.11357 D79 1.11165 0.00000 0.00020 0.00025 0.00045 1.11210 D80 -1.04534 -0.00000 0.00009 0.00020 0.00029 -1.04505 D81 -2.50184 -0.00001 -0.00073 0.00024 -0.00050 -2.50234 D82 0.79463 -0.00001 -0.00069 -0.00010 -0.00079 0.79384 D83 -0.45789 0.00000 -0.00071 0.00023 -0.00048 -0.45837 D84 2.83858 -0.00000 -0.00067 -0.00011 -0.00078 2.83781 D85 1.63124 -0.00000 -0.00073 0.00026 -0.00048 1.63076 D86 -1.35547 -0.00000 -0.00069 -0.00007 -0.00077 -1.35624 D87 -0.34649 -0.00000 -0.00048 -0.00021 -0.00068 -0.34717 D88 -2.48759 -0.00002 -0.00062 -0.00019 -0.00082 -2.48841 D89 1.71870 -0.00001 -0.00054 -0.00024 -0.00078 1.71792 D90 -0.54375 -0.00000 -0.00154 -0.00032 -0.00186 -0.54560 D91 -2.84510 0.00000 -0.00159 -0.00031 -0.00190 -2.84700 D92 1.33818 -0.00001 -0.00174 -0.00035 -0.00209 1.33609 D93 2.73205 -0.00001 -0.00005 -0.00012 -0.00017 2.73188 D94 -1.29158 -0.00001 -0.00006 -0.00014 -0.00019 -1.29177 D95 0.83500 -0.00000 0.00006 -0.00011 -0.00005 0.83495 D96 -1.32503 -0.00001 0.00083 -0.00018 0.00064 -1.32439 D97 2.64385 0.00002 0.00095 -0.00015 0.00080 2.64465 D98 0.78570 0.00001 0.00098 -0.00020 0.00078 0.78649 D99 2.14015 -0.00002 -0.00186 0.00014 -0.00172 2.13844 D100 -0.18455 -0.00001 -0.00187 0.00019 -0.00169 -0.18624 D101 -2.26647 -0.00002 -0.00185 0.00019 -0.00166 -2.26812 D102 3.13562 -0.00002 -0.00040 -0.00011 -0.00052 3.13511 D103 -1.26399 -0.00002 -0.00043 -0.00008 -0.00051 -1.26450 D104 0.97151 -0.00002 -0.00039 -0.00010 -0.00050 0.97102 D105 -1.25118 0.00001 -0.00006 0.00042 0.00036 -1.25082 D106 0.96552 0.00003 0.00012 0.00041 0.00053 0.96605 D107 -3.13733 0.00003 -0.00001 0.00042 0.00041 -3.13692 Item Value Threshold Converged? Maximum Force 0.000162 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.007557 0.010000 YES RMS Displacement 0.001442 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3374 -DE/DX = 0.0 ! ! R2 R(1,13) 1.339 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,14) 1.3108 -DE/DX = 0.0 ! ! R5 R(2,15) 1.3885 -DE/DX = 0.0 ! ! R6 R(2,29) 1.08 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5238 -DE/DX = 0.0 ! ! R8 R(3,24) 1.449 -DE/DX = 0.0 ! ! R9 R(3,30) 1.0936 -DE/DX = 0.0 ! ! R10 R(3,31) 1.0929 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4101 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3974 -DE/DX = 0.0 ! ! R13 R(4,14) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,11) 1.353 -DE/DX = 0.0 ! ! R15 R(5,12) 1.3481 -DE/DX = 0.0 ! ! R16 R(6,13) 1.3459 -DE/DX = 0.0 ! ! R17 R(6,15) 1.38 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5444 -DE/DX = 0.0 ! ! R19 R(7,23) 1.4392 -DE/DX = 0.0 ! ! R20 R(7,32) 1.0967 -DE/DX = 0.0 ! ! R21 R(8,9) 1.5375 -DE/DX = 0.0 ! ! R22 R(8,16) 1.4157 -DE/DX = 0.0 ! ! R23 R(8,33) 1.0998 -DE/DX = 0.0 ! ! R24 R(9,10) 1.5473 -DE/DX = 0.0 ! ! R25 R(9,17) 1.3894 -DE/DX = 0.0 ! ! R26 R(9,34) 1.1045 -DE/DX = 0.0 ! ! R27 R(10,15) 1.4632 -DE/DX = 0.0 ! ! R28 R(10,23) 1.42 -DE/DX = 0.0 ! ! R29 R(10,35) 1.0971 -DE/DX = 0.0 ! ! R30 R(11,36) 1.009 -DE/DX = 0.0 ! ! R31 R(11,37) 1.0089 -DE/DX = 0.0 ! ! R32 R(16,38) 0.9695 -DE/DX = 0.0 ! ! R33 R(17,39) 0.9875 -DE/DX = 0.0 ! ! R34 R(18,26) 1.5911 -DE/DX = 0.0 ! ! R35 R(18,40) 0.9724 -DE/DX = 0.0 ! ! R36 R(19,26) 1.5992 -DE/DX = 0.0 ! ! R37 R(19,41) 0.9899 -DE/DX = -0.0002 ! ! R38 R(20,27) 1.5929 -DE/DX = 0.0 ! ! R39 R(20,42) 0.9901 -DE/DX = 0.0 ! ! R40 R(21,26) 1.4816 -DE/DX = 0.0 ! ! R41 R(22,27) 1.4898 -DE/DX = 0.0 ! ! R42 R(24,27) 1.5861 -DE/DX = -0.0001 ! ! R43 R(25,26) 1.6493 -DE/DX = 0.0002 ! ! R44 R(25,27) 1.6496 -DE/DX = 0.0 ! ! A1 A(12,1,13) 128.4804 -DE/DX = 0.0 ! ! A2 A(12,1,28) 115.7199 -DE/DX = 0.0 ! ! A3 A(13,1,28) 115.7995 -DE/DX = 0.0 ! ! A4 A(14,2,15) 113.787 -DE/DX = 0.0 ! ! A5 A(14,2,29) 125.6163 -DE/DX = 0.0 ! ! A6 A(15,2,29) 120.5826 -DE/DX = 0.0 ! ! A7 A(7,3,24) 109.4694 -DE/DX = 0.0 ! ! A8 A(7,3,30) 110.7017 -DE/DX = 0.0 ! ! A9 A(7,3,31) 111.6626 -DE/DX = 0.0 ! ! A10 A(24,3,30) 105.6822 -DE/DX = 0.0 ! ! A11 A(24,3,31) 109.5067 -DE/DX = 0.0 ! ! A12 A(30,3,31) 109.6385 -DE/DX = 0.0 ! ! A13 A(5,4,6) 116.2118 -DE/DX = 0.0 ! ! A14 A(5,4,14) 132.4688 -DE/DX = 0.0 ! ! A15 A(6,4,14) 111.3169 -DE/DX = 0.0 ! ! A16 A(4,5,11) 122.1062 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.0978 -DE/DX = 0.0 ! ! A18 A(11,5,12) 118.7881 -DE/DX = 0.0 ! ! A19 A(4,6,13) 125.8332 -DE/DX = 0.0 ! ! A20 A(4,6,15) 105.1826 -DE/DX = 0.0 ! ! A21 A(13,6,15) 128.9806 -DE/DX = 0.0 ! ! A22 A(3,7,8) 113.7382 -DE/DX = 0.0 ! ! A23 A(3,7,23) 109.4557 -DE/DX = 0.0 ! ! A24 A(3,7,32) 108.8338 -DE/DX = 0.0 ! ! A25 A(8,7,23) 106.2717 -DE/DX = 0.0 ! ! A26 A(8,7,32) 110.7259 -DE/DX = 0.0 ! ! A27 A(23,7,32) 107.6196 -DE/DX = 0.0 ! ! A28 A(7,8,9) 101.7038 -DE/DX = 0.0 ! ! A29 A(7,8,16) 111.4314 -DE/DX = 0.0 ! ! A30 A(7,8,33) 112.5804 -DE/DX = 0.0 ! ! A31 A(9,8,16) 107.9723 -DE/DX = 0.0 ! ! A32 A(9,8,33) 111.2814 -DE/DX = 0.0 ! ! A33 A(16,8,33) 111.3974 -DE/DX = 0.0 ! ! A34 A(8,9,10) 100.4196 -DE/DX = 0.0 ! ! A35 A(8,9,17) 112.3275 -DE/DX = 0.0 ! ! A36 A(8,9,34) 107.7243 -DE/DX = 0.0 ! ! A37 A(10,9,17) 115.975 -DE/DX = 0.0 ! ! A38 A(10,9,34) 106.9905 -DE/DX = 0.0 ! ! A39 A(17,9,34) 112.4649 -DE/DX = 0.0 ! ! A40 A(9,10,15) 114.4391 -DE/DX = 0.0 ! ! A41 A(9,10,23) 105.6876 -DE/DX = 0.0 ! ! A42 A(9,10,35) 109.5573 -DE/DX = 0.0 ! ! A43 A(15,10,23) 107.5953 -DE/DX = 0.0 ! ! A44 A(15,10,35) 109.1861 -DE/DX = 0.0 ! ! A45 A(23,10,35) 110.2841 -DE/DX = 0.0 ! ! A46 A(5,11,36) 118.4682 -DE/DX = 0.0 ! ! A47 A(5,11,37) 119.3727 -DE/DX = 0.0 ! ! A48 A(36,11,37) 119.4976 -DE/DX = 0.0 ! ! A49 A(1,12,5) 118.3236 -DE/DX = 0.0 ! ! A50 A(1,13,6) 112.0525 -DE/DX = 0.0 ! ! A51 A(2,14,4) 104.0001 -DE/DX = 0.0 ! ! A52 A(2,15,6) 105.7081 -DE/DX = 0.0 ! ! A53 A(2,15,10) 126.6251 -DE/DX = 0.0 ! ! A54 A(6,15,10) 127.2109 -DE/DX = 0.0 ! ! A55 A(8,16,38) 108.2252 -DE/DX = 0.0 ! ! A56 A(9,17,39) 105.8363 -DE/DX = 0.0 ! ! A57 A(26,18,40) 112.8129 -DE/DX = 0.0 ! ! A58 A(26,19,41) 108.9492 -DE/DX = 0.0 ! ! A59 A(27,20,42) 109.0769 -DE/DX = 0.0 ! ! A60 A(7,23,10) 110.2015 -DE/DX = 0.0 ! ! A61 A(3,24,27) 121.1313 -DE/DX = 0.0 ! ! A62 A(26,25,27) 113.7456 -DE/DX = 0.0 ! ! A63 A(18,26,19) 103.4392 -DE/DX = 0.0 ! ! A64 A(18,26,21) 115.2196 -DE/DX = 0.0 ! ! A65 A(18,26,25) 104.4674 -DE/DX = 0.0 ! ! A66 A(19,26,21) 119.2169 -DE/DX = 0.0 ! ! A67 A(19,26,25) 103.3119 -DE/DX = 0.0 ! ! A68 A(21,26,25) 109.6165 -DE/DX = 0.0 ! ! A69 A(20,27,22) 118.4288 -DE/DX = 0.0 ! ! A70 A(20,27,24) 104.2323 -DE/DX = 0.0 ! ! A71 A(20,27,25) 103.5187 -DE/DX = 0.0 ! ! A72 A(22,27,24) 117.383 -DE/DX = 0.0 ! ! A73 A(22,27,25) 109.1643 -DE/DX = 0.0 ! ! A74 A(24,27,25) 102.1006 -DE/DX = 0.0 ! ! D1 D(13,1,12,5) -0.2484 -DE/DX = 0.0 ! ! D2 D(28,1,12,5) 179.9211 -DE/DX = 0.0 ! ! D3 D(12,1,13,6) 0.007 -DE/DX = 0.0 ! ! D4 D(28,1,13,6) 179.8374 -DE/DX = 0.0 ! ! D5 D(15,2,14,4) 0.5983 -DE/DX = 0.0 ! ! D6 D(29,2,14,4) 179.2276 -DE/DX = 0.0 ! ! D7 D(14,2,15,6) -0.792 -DE/DX = 0.0 ! ! D8 D(14,2,15,10) -173.4597 -DE/DX = 0.0 ! ! D9 D(29,2,15,6) -179.4976 -DE/DX = 0.0 ! ! D10 D(29,2,15,10) 7.8347 -DE/DX = 0.0 ! ! D11 D(24,3,7,8) 178.0684 -DE/DX = 0.0 ! ! D12 D(24,3,7,23) 59.3849 -DE/DX = 0.0 ! ! D13 D(24,3,7,32) -57.9812 -DE/DX = 0.0 ! ! D14 D(30,3,7,8) -65.8227 -DE/DX = 0.0 ! ! D15 D(30,3,7,23) 175.4938 -DE/DX = 0.0 ! ! D16 D(30,3,7,32) 58.1276 -DE/DX = 0.0 ! ! D17 D(31,3,7,8) 56.6356 -DE/DX = 0.0 ! ! D18 D(31,3,7,23) -62.0479 -DE/DX = 0.0 ! ! D19 D(31,3,7,32) -179.4141 -DE/DX = 0.0 ! ! D20 D(7,3,24,27) -101.5625 -DE/DX = 0.0 ! ! D21 D(30,3,24,27) 139.183 -DE/DX = 0.0 ! ! D22 D(31,3,24,27) 21.1623 -DE/DX = 0.0 ! ! D23 D(6,4,5,11) 178.869 -DE/DX = 0.0 ! ! D24 D(6,4,5,12) -0.0951 -DE/DX = 0.0 ! ! D25 D(14,4,5,11) -1.7721 -DE/DX = 0.0 ! ! D26 D(14,4,5,12) 179.2639 -DE/DX = 0.0 ! ! D27 D(5,4,6,13) -0.162 -DE/DX = 0.0 ! ! D28 D(5,4,6,15) 179.2073 -DE/DX = 0.0 ! ! D29 D(14,4,6,13) -179.6544 -DE/DX = 0.0 ! ! D30 D(14,4,6,15) -0.2851 -DE/DX = 0.0 ! ! D31 D(5,4,14,2) -179.5619 -DE/DX = 0.0 ! ! D32 D(6,4,14,2) -0.1793 -DE/DX = 0.0 ! ! D33 D(4,5,11,36) 171.5795 -DE/DX = 0.0 ! ! D34 D(4,5,11,37) 10.1497 -DE/DX = 0.0 ! ! D35 D(12,5,11,36) -9.4533 -DE/DX = 0.0 ! ! D36 D(12,5,11,37) -170.8832 -DE/DX = 0.0 ! ! D37 D(4,5,12,1) 0.2779 -DE/DX = 0.0 ! ! D38 D(11,5,12,1) -178.7208 -DE/DX = 0.0 ! ! D39 D(4,6,13,1) 0.2033 -DE/DX = 0.0 ! ! D40 D(15,6,13,1) -179.0136 -DE/DX = 0.0 ! ! D41 D(4,6,15,2) 0.6067 -DE/DX = 0.0 ! ! D42 D(4,6,15,10) 173.2176 -DE/DX = 0.0 ! ! D43 D(13,6,15,2) 179.9489 -DE/DX = 0.0 ! ! D44 D(13,6,15,10) -7.4402 -DE/DX = 0.0 ! ! D45 D(3,7,8,9) -92.7576 -DE/DX = 0.0 ! ! D46 D(3,7,8,16) 152.4184 -DE/DX = 0.0 ! ! D47 D(3,7,8,33) 26.4238 -DE/DX = 0.0 ! ! D48 D(23,7,8,9) 27.7336 -DE/DX = 0.0 ! ! D49 D(23,7,8,16) -87.0903 -DE/DX = 0.0 ! ! D50 D(23,7,8,33) 146.915 -DE/DX = 0.0 ! ! D51 D(32,7,8,9) 144.3227 -DE/DX = 0.0 ! ! D52 D(32,7,8,16) 29.4987 -DE/DX = 0.0 ! ! D53 D(32,7,8,33) -96.4959 -DE/DX = 0.0 ! ! D54 D(3,7,23,10) 118.1102 -DE/DX = 0.0 ! ! D55 D(8,7,23,10) -5.1101 -DE/DX = 0.0 ! ! D56 D(32,7,23,10) -123.7636 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) -37.671 -DE/DX = 0.0 ! ! D58 D(7,8,9,17) -161.5152 -DE/DX = 0.0 ! ! D59 D(7,8,9,34) 74.0872 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) 79.6829 -DE/DX = 0.0 ! ! D61 D(16,8,9,17) -44.1613 -DE/DX = 0.0 ! ! D62 D(16,8,9,34) -168.5589 -DE/DX = 0.0 ! ! D63 D(33,8,9,10) -157.7716 -DE/DX = 0.0 ! ! D64 D(33,8,9,17) 78.3843 -DE/DX = 0.0 ! ! D65 D(33,8,9,34) -46.0134 -DE/DX = 0.0 ! ! D66 D(7,8,16,38) -71.7138 -DE/DX = 0.0 ! ! D67 D(9,8,16,38) 177.4051 -DE/DX = 0.0 ! ! D68 D(33,8,16,38) 54.9307 -DE/DX = 0.0 ! ! D69 D(8,9,10,15) 154.4381 -DE/DX = 0.0 ! ! D70 D(8,9,10,23) 36.24 -DE/DX = 0.0 ! ! D71 D(8,9,10,35) -82.5699 -DE/DX = 0.0 ! ! D72 D(17,9,10,15) -84.2791 -DE/DX = 0.0 ! ! D73 D(17,9,10,23) 157.5228 -DE/DX = 0.0 ! ! D74 D(17,9,10,35) 38.7128 -DE/DX = 0.0 ! ! D75 D(34,9,10,15) 42.1134 -DE/DX = 0.0 ! ! D76 D(34,9,10,23) -76.0847 -DE/DX = 0.0 ! ! D77 D(34,9,10,35) 165.1053 -DE/DX = 0.0 ! ! D78 D(8,9,17,39) 178.3739 -DE/DX = 0.0 ! ! D79 D(10,9,17,39) 63.6927 -DE/DX = 0.0 ! ! D80 D(34,9,17,39) -59.8935 -DE/DX = 0.0 ! ! D81 D(9,10,15,2) -143.3448 -DE/DX = 0.0 ! ! D82 D(9,10,15,6) 45.5292 -DE/DX = 0.0 ! ! D83 D(23,10,15,2) -26.2351 -DE/DX = 0.0 ! ! D84 D(23,10,15,6) 162.6389 -DE/DX = 0.0 ! ! D85 D(35,10,15,2) 93.463 -DE/DX = 0.0 ! ! D86 D(35,10,15,6) -77.663 -DE/DX = 0.0 ! ! D87 D(9,10,23,7) -19.8521 -DE/DX = 0.0 ! ! D88 D(15,10,23,7) -142.5284 -DE/DX = 0.0 ! ! D89 D(35,10,23,7) 98.4741 -DE/DX = 0.0 ! ! D90 D(40,18,26,19) -31.1546 -DE/DX = 0.0 ! ! D91 D(40,18,26,21) -163.012 -DE/DX = 0.0 ! ! D92 D(40,18,26,25) 76.6722 -DE/DX = 0.0 ! ! D93 D(41,19,26,18) 156.5349 -DE/DX = 0.0 ! ! D94 D(41,19,26,21) -74.0019 -DE/DX = 0.0 ! ! D95 D(41,19,26,25) 47.8421 -DE/DX = 0.0 ! ! D96 D(42,20,27,22) -75.9188 -DE/DX = 0.0 ! ! D97 D(42,20,27,24) 151.4813 -DE/DX = 0.0 ! ! D98 D(42,20,27,25) 45.0175 -DE/DX = 0.0 ! ! D99 D(3,24,27,20) 122.6218 -DE/DX = 0.0 ! ! D100 D(3,24,27,22) -10.5741 -DE/DX = 0.0 ! ! D101 D(3,24,27,25) -129.8591 -DE/DX = 0.0 ! ! D102 D(27,25,26,18) 179.6581 -DE/DX = 0.0 ! ! D103 D(27,25,26,19) -72.4213 -DE/DX = 0.0 ! ! D104 D(27,25,26,21) 55.6637 -DE/DX = 0.0 ! ! D105 D(26,25,27,20) -71.6873 -DE/DX = 0.0 ! ! D106 D(26,25,27,22) 55.32 -DE/DX = 0.0 ! ! D107 D(26,25,27,24) -179.7556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.365058 0.000000 3 C 7.049365 4.588954 0.000000 4 C 2.668923 2.121956 6.079078 0.000000 5 C 2.305790 3.517315 7.325913 1.410147 0.000000 6 C 2.226578 2.206779 5.279073 1.397450 2.383733 7 C 6.497189 4.139529 1.523808 5.654745 6.945680 8 C 5.937173 4.728518 2.569395 5.762202 6.891954 9 C 4.403791 3.786795 3.242500 4.402105 5.434052 10 C 4.423962 2.548188 3.403554 3.635862 4.883346 11 N 3.538683 4.280942 8.327646 2.418119 1.353020 12 N 1.337387 4.438445 7.736593 2.377964 1.348072 13 N 1.339030 3.528655 5.842068 2.442619 2.813600 14 N 4.029762 1.310778 5.727114 1.381455 2.554905 15 N 3.568426 1.388545 4.185051 2.206184 3.523670 16 O 6.441916 5.422724 3.754611 6.433931 7.539224 17 O 3.974513 4.639435 4.566456 4.745809 5.521725 18 O 11.015790 7.587852 6.230688 9.033256 10.045697 19 O 8.852641 5.959843 5.334020 7.017540 7.881718 20 O 7.885369 3.762525 3.663819 5.748041 7.064942 21 O 9.468765 5.622147 5.756774 7.154669 8.206245 22 O 6.562264 3.547005 3.030844 4.850567 5.964924 23 O 5.689175 2.787661 2.419533 4.465777 5.823376 24 O 7.833855 4.626548 1.449043 6.397351 7.706691 25 O 9.066580 5.586690 3.727294 7.233514 8.410918 26 P 9.504380 6.009899 5.185558 7.458187 8.496165 27 P 7.579468 4.037724 2.644253 5.768785 7.022905 28 H 1.087578 5.399316 7.697744 3.756261 3.269734 29 H 5.425082 1.079981 4.258213 3.176737 4.549695 30 H 7.868750 5.673028 1.093646 7.100027 8.309309 31 H 6.395777 4.317604 1.092938 5.529370 6.676509 32 H 7.419438 4.824772 2.145613 6.497155 7.827143 33 H 6.428425 5.564778 2.663984 6.471641 7.520133 34 H 4.279837 3.750128 3.012618 4.221583 5.188023 35 H 4.668202 3.080403 4.233877 4.053301 5.231668 36 H 3.835562 5.260169 9.167936 3.314231 2.037234 37 H 4.345706 4.086362 8.246912 2.622697 2.046381 38 H 7.400049 6.166135 3.878484 7.320326 8.462198 39 H 2.997292 4.349878 5.106161 4.052629 4.671995 40 H 11.160100 8.007372 6.312631 9.342237 10.307307 41 H 7.877618 5.120994 4.691076 6.110645 6.986770 42 H 8.385560 4.216680 4.539920 6.085617 7.324360 6 7 8 9 10 6 C 0.000000 7 C 4.686174 0.000000 8 C 4.540634 1.544375 0.000000 9 C 3.107131 2.390063 1.537518 0.000000 10 C 2.547060 2.345028 2.370331 1.547261 0.000000 11 N 3.647186 8.041011 8.126470 6.707527 6.048792 12 N 2.684028 7.291694 6.948771 5.419607 5.188743 13 N 1.345876 5.190885 4.633092 3.104697 3.117051 14 N 2.294529 5.391129 5.864063 4.738996 3.660779 15 N 1.379959 3.510879 3.688350 2.531476 1.463222 16 O 5.162942 2.446863 1.415724 2.389877 2.911438 17 O 3.349950 3.644675 2.432628 1.389447 2.491534 18 O 9.203729 7.431085 8.735214 8.919017 8.489311 19 O 7.262129 6.502297 7.576918 7.391687 7.059146 20 O 5.720483 4.005765 5.454410 5.526896 4.570424 21 O 7.525509 6.545064 7.917200 7.843901 7.035364 22 O 4.753644 3.902865 4.908927 4.621319 4.240266 23 O 3.649158 1.439181 2.387858 2.366149 1.420023 24 O 5.861155 2.427680 3.825513 4.392428 4.107553 25 O 7.136218 4.871346 6.206490 6.473680 6.060959 26 P 7.657130 6.261351 7.559302 7.586943 7.055835 27 P 5.572446 3.521489 4.858227 4.972300 4.435109 28 H 3.213928 7.124929 6.361584 4.868838 5.142016 29 H 3.231540 3.872928 4.783048 4.162553 2.825170 30 H 6.230201 2.167091 2.876128 3.863245 4.287960 31 H 4.772010 2.178545 2.819228 3.029354 3.370738 32 H 5.562975 1.096679 2.187825 3.296183 3.087270 33 H 5.245944 2.213376 1.099799 2.191115 3.341569 34 H 3.060667 2.702681 2.148901 1.104473 2.147698 35 H 2.976820 2.927571 2.785413 2.175809 1.097108 36 H 4.419340 8.909041 8.901850 7.439718 6.903119 37 H 3.995575 8.041067 8.315892 6.985547 6.182200 38 H 6.079810 2.701327 1.950091 3.238622 3.730697 39 H 2.680899 4.276969 3.264601 1.911679 2.669392 40 H 9.453827 7.631353 8.839229 9.037956 8.768295 41 H 6.306893 5.789597 6.779970 6.489028 6.184259 42 H 6.262810 4.978841 6.406995 6.392400 5.406996 11 12 13 14 15 11 N 0.000000 12 N 2.324802 0.000000 13 N 4.165704 2.410445 0.000000 14 N 3.064825 3.717146 3.588615 0.000000 15 N 4.623836 4.041728 2.460144 2.261504 0.000000 16 O 8.798951 7.524190 5.142462 6.571844 4.350962 17 O 6.864899 5.190443 2.797433 5.396042 3.259933 18 O 10.289676 10.992176 10.237070 8.050741 8.302600 19 O 8.124594 8.760836 8.224015 6.221564 6.608637 20 O 7.586219 8.030141 6.887162 4.649396 4.515777 21 O 8.349703 9.310525 8.728922 5.981343 6.616710 22 O 6.582317 6.733634 5.707519 4.179671 3.925125 23 O 6.851637 6.325488 4.419153 4.078032 2.326735 24 O 8.542288 8.335253 6.671581 5.739665 4.650094 25 O 8.924801 9.254287 8.121433 6.336440 6.091187 26 P 8.768392 9.465242 8.731553 6.461545 6.769100 27 P 7.659710 7.833433 6.575756 4.921885 4.466600 28 H 4.381253 2.057635 2.059966 5.116364 4.487969 29 H 5.193388 5.514788 4.513518 2.129149 2.149500 30 H 9.340947 8.634479 6.660154 6.806464 5.191173 31 H 7.668614 7.042060 5.283529 5.302943 3.870807 32 H 8.894205 8.213248 6.094664 6.123363 4.319988 33 H 8.763427 7.482916 5.197277 6.641500 4.522622 34 H 6.414456 5.198327 3.106738 4.573973 2.632514 35 H 6.392321 5.471733 3.400191 4.122561 2.097570 36 H 1.009025 2.506267 4.710419 4.062670 5.508094 37 H 1.008913 3.233497 4.765182 2.783304 4.722129 38 H 9.705699 8.477627 6.098396 7.368003 5.188297 39 H 6.024350 4.239426 1.880621 4.893880 2.976375 40 H 10.588948 11.175394 10.402180 8.464878 8.611209 41 H 7.313623 7.824883 7.242957 5.394165 5.694635 42 H 7.679683 8.386790 7.488791 4.882329 5.160459 16 17 18 19 20 16 O 0.000000 17 O 2.691299 0.000000 18 O 9.870693 10.272809 0.000000 19 O 8.849776 8.645514 2.504416 0.000000 20 O 6.283608 6.854380 4.565010 4.111723 0.000000 21 O 8.930088 9.162961 2.595308 2.658135 2.831084 22 O 6.151231 5.903846 4.548529 2.826136 2.648879 23 O 3.088085 3.610483 7.386983 6.266838 3.399305 24 O 4.840358 5.768538 5.063740 4.547096 2.509109 25 O 7.312863 7.850931 2.561850 2.548013 2.546981 26 P 8.698900 8.927589 1.591134 1.599246 3.228563 27 P 5.950239 6.347859 4.081174 3.236416 1.592938 28 H 6.779808 4.166012 11.908101 9.716840 8.850468 29 H 5.459192 5.195264 6.907490 5.569907 2.798920 30 H 3.951390 5.057223 6.517850 5.856062 4.506045 31 H 4.183984 4.322433 6.176680 4.879991 3.934900 32 H 2.537161 4.405387 7.667043 7.071537 4.165931 33 H 2.085650 2.871533 8.826253 7.678498 6.043335 34 H 3.322085 2.079236 8.320257 6.625318 5.370852 35 H 2.767211 2.641899 9.366849 8.047154 5.203988 36 H 9.574696 7.481370 11.054686 8.817829 8.545375 37 H 9.035540 7.320972 9.666130 7.584115 7.086165 38 H 0.969542 3.599965 9.957536 9.149269 6.533570 39 H 3.606209 0.987480 10.439925 8.644355 7.034026 40 H 10.037465 10.367067 0.972419 2.512265 5.180922 41 H 8.070159 7.713681 3.343065 0.989900 3.759936 42 H 7.260220 7.704591 4.061256 3.762640 0.990058 21 22 23 24 25 21 O 0.000000 22 O 3.569083 0.000000 23 O 6.029664 3.527816 0.000000 24 O 4.530222 2.628507 2.828520 0.000000 25 O 2.560442 2.560121 4.895301 2.516732 0.000000 26 P 1.481562 3.114073 6.027325 4.045914 1.649287 27 P 3.122773 1.489810 3.311455 1.586134 1.649590 28 H 10.465861 7.432931 6.461127 8.605986 9.933791 29 H 4.864213 3.245904 2.519787 4.004402 4.886284 30 H 6.428103 3.887270 3.371500 2.037768 4.139891 31 H 5.716348 2.504923 2.715294 2.086121 3.801080 32 H 6.813327 4.638768 2.056562 2.648317 5.130292 33 H 8.315108 5.187771 3.302623 4.072672 6.368615 34 H 7.394779 3.962739 2.714873 4.172508 5.984937 35 H 7.794345 5.248771 2.073716 4.886465 6.924923 36 H 9.189860 7.403696 7.766828 9.436755 9.775046 37 H 7.635137 6.248573 6.799293 8.290375 8.449960 38 H 9.181337 6.565363 3.616247 4.900893 7.415583 39 H 9.202311 5.947021 3.965055 6.216851 8.105340 40 H 3.413948 4.729591 7.711259 5.289934 2.891231 41 H 2.978481 1.978079 5.495787 4.077616 2.593735 42 H 1.975569 2.981640 4.323542 3.329737 2.574119 26 27 28 29 30 26 P 0.000000 27 P 2.762675 0.000000 28 H 10.426263 8.460704 0.000000 29 H 5.356624 3.370086 6.443112 0.000000 30 H 5.693673 3.419574 8.427687 5.342311 0.000000 31 H 5.056136 2.689612 7.031372 4.186391 1.787180 32 H 6.602586 3.935244 8.043944 4.388082 2.475944 33 H 7.768221 5.199416 6.745738 5.639062 2.603973 34 H 7.007130 4.567951 4.774543 4.175460 3.655340 35 H 7.935374 5.302442 5.317272 3.326664 5.034158 36 H 9.565645 8.550937 4.487587 6.188900 10.153763 37 H 8.160556 7.270514 5.265719 4.857178 9.289789 38 H 8.895873 6.188465 7.727552 6.076386 3.845181 39 H 9.031817 6.570067 3.193630 5.079595 5.712280 40 H 2.162664 4.425553 11.999943 7.409717 6.492478 41 H 2.136736 2.753199 8.735316 4.831475 5.312179 42 H 2.732512 2.132738 9.387571 3.275486 5.349244 31 32 33 34 35 31 H 0.000000 32 H 3.069511 0.000000 33 H 2.798992 2.804281 0.000000 34 H 2.443371 3.761281 2.413653 0.000000 35 H 4.362596 3.371857 3.844505 3.049651 0.000000 36 H 8.453201 9.793685 9.484854 7.108639 7.238382 37 H 7.626425 8.850581 8.982171 6.668165 6.570447 38 H 4.484272 2.459412 2.303958 4.056702 3.602706 39 H 4.713805 5.112196 3.724081 2.302583 2.849408 40 H 6.172471 7.927273 8.813357 8.360578 9.700732 41 H 4.125982 6.457261 6.909702 5.699687 7.195315 42 H 4.707102 5.152226 6.973284 6.162861 6.042505 36 37 38 39 40 36 H 0.000000 37 H 1.743145 0.000000 38 H 10.498297 9.902508 0.000000 39 H 6.586899 6.555832 4.542038 0.000000 40 H 11.310637 10.019388 10.110388 10.545677 0.000000 41 H 8.019238 6.840180 8.435226 7.679933 3.373793 42 H 8.620099 7.069474 7.523198 7.811287 4.788909 41 42 41 H 0.000000 42 H 3.582745 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.914891 -1.346707 -1.031962 2 6 0 1.244476 -0.973774 1.300998 3 6 0 -0.964445 2.526707 -0.680365 4 6 0 2.813685 -2.104820 0.428635 5 6 0 3.727794 -3.064256 -0.053447 6 6 0 3.081492 -0.774588 0.094526 7 6 0 0.164997 2.888915 0.276274 8 6 0 1.430594 3.422678 -0.429739 9 6 0 2.253692 2.136456 -0.608915 10 6 0 1.930497 1.410209 0.718536 11 7 0 3.595804 -4.383224 0.217777 12 7 0 4.779229 -2.655257 -0.791352 13 7 0 4.125492 -0.340397 -0.635490 14 7 0 1.660001 -2.211146 1.181048 15 7 0 2.052911 -0.046581 0.656946 16 8 0 2.162279 4.296024 0.410604 17 8 0 3.597138 2.398472 -0.847793 18 8 0 -6.089195 -1.016911 -0.646027 19 8 0 -3.908146 -1.831926 -1.568457 20 8 0 -2.337889 0.104738 1.701083 21 8 0 -4.307620 -1.824910 1.059480 22 8 0 -1.579391 -0.439495 -0.777839 23 8 0 0.573012 1.715292 1.002481 24 8 0 -2.083338 1.996183 0.072196 25 8 0 -3.957537 0.347603 -0.249525 26 15 0 -4.556399 -1.189107 -0.255392 27 15 0 -2.357747 0.435572 0.143005 28 1 0 5.778089 -1.063787 -1.630019 29 1 0 0.352553 -0.657496 1.821383 30 1 0 -1.344482 3.419205 -1.185420 31 1 0 -0.643680 1.792523 -1.423734 32 1 0 -0.208885 3.617416 1.005797 33 1 0 1.207294 3.891962 -1.399001 34 1 0 1.787540 1.549186 -1.419887 35 1 0 2.580981 1.793357 1.514598 36 1 0 4.202067 -5.034991 -0.257382 37 1 0 2.746342 -4.717509 0.647395 38 1 0 1.665620 5.124634 0.492738 39 1 0 4.035008 1.516346 -0.920190 40 1 0 -6.219875 -0.848721 -1.594833 41 1 0 -2.938518 -1.632886 -1.578708 42 1 0 -2.922465 -0.675447 1.873700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2379521 0.1059393 0.0796919 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.28004 -77.27912 -19.22331 -19.21658 -19.21559 Alpha occ. eigenvalues -- -19.20547 -19.20146 -19.18231 -19.16560 -19.14526 Alpha occ. eigenvalues -- -19.14412 -19.13248 -14.40162 -14.36259 -14.34135 Alpha occ. eigenvalues -- -14.32763 -14.32595 -10.29248 -10.28000 -10.27850 Alpha occ. eigenvalues -- -10.26815 -10.26440 -10.26173 -10.25539 -10.25461 Alpha occ. eigenvalues -- -10.25349 -10.21351 -6.72500 -6.72366 -4.88962 Alpha occ. eigenvalues -- -4.88883 -4.88830 -4.88719 -4.88638 -4.88540 Alpha occ. eigenvalues -- -1.14125 -1.11206 -1.08511 -1.06921 -1.06054 Alpha occ. eigenvalues -- -1.04739 -1.04250 -1.03130 -1.01351 -0.99940 Alpha occ. eigenvalues -- -0.98829 -0.98131 -0.93996 -0.89620 -0.86478 Alpha occ. eigenvalues -- -0.80992 -0.77414 -0.76539 -0.72551 -0.67620 Alpha occ. eigenvalues -- -0.66543 -0.65317 -0.64880 -0.62376 -0.60926 Alpha occ. eigenvalues -- -0.59146 -0.58994 -0.58125 -0.57386 -0.56483 Alpha occ. eigenvalues -- -0.55184 -0.54310 -0.52691 -0.51950 -0.51536 Alpha occ. eigenvalues -- -0.50477 -0.49875 -0.48603 -0.48120 -0.47105 Alpha occ. eigenvalues -- -0.47024 -0.46218 -0.45950 -0.45462 -0.44171 Alpha occ. eigenvalues -- -0.43838 -0.43170 -0.42840 -0.42406 -0.41926 Alpha occ. eigenvalues -- -0.41086 -0.39967 -0.39256 -0.38651 -0.38182 Alpha occ. eigenvalues -- -0.37831 -0.37198 -0.36862 -0.36781 -0.36137 Alpha occ. eigenvalues -- -0.35289 -0.33544 -0.33326 -0.33085 -0.32350 Alpha occ. eigenvalues -- -0.31854 -0.31555 -0.29752 -0.29123 -0.28384 Alpha occ. eigenvalues -- -0.28052 -0.26895 -0.26140 -0.25336 -0.22214 Alpha virt. eigenvalues -- -0.02300 0.00178 0.00709 0.03777 0.04369 Alpha virt. eigenvalues -- 0.04915 0.05939 0.07285 0.07358 0.08339 Alpha virt. eigenvalues -- 0.08637 0.09718 0.10034 0.11343 0.11885 Alpha virt. eigenvalues -- 0.12073 0.12773 0.13072 0.13513 0.14183 Alpha virt. eigenvalues -- 0.14511 0.14904 0.15989 0.16609 0.16747 Alpha virt. eigenvalues -- 0.17361 0.18272 0.18799 0.19749 0.20433 Alpha virt. eigenvalues -- 0.21673 0.22500 0.23410 0.24215 0.24544 Alpha virt. eigenvalues -- 0.24868 0.26033 0.26279 0.27064 0.27975 Alpha virt. eigenvalues -- 0.28615 0.29898 0.31571 0.31892 0.32956 Alpha virt. eigenvalues -- 0.33681 0.34893 0.35059 0.36623 0.38160 Alpha virt. eigenvalues -- 0.39177 0.39484 0.42616 0.44151 0.45100 Alpha virt. eigenvalues -- 0.47844 0.49125 0.50105 0.51009 0.52473 Alpha virt. eigenvalues -- 0.53315 0.53674 0.54773 0.55267 0.56345 Alpha virt. eigenvalues -- 0.57024 0.57431 0.57689 0.58513 0.59066 Alpha virt. eigenvalues -- 0.59209 0.59761 0.61054 0.61712 0.63213 Alpha virt. eigenvalues -- 0.63984 0.64744 0.65959 0.66469 0.67401 Alpha virt. eigenvalues -- 0.68489 0.68716 0.69927 0.70135 0.70851 Alpha virt. eigenvalues -- 0.72407 0.73295 0.74164 0.74690 0.75090 Alpha virt. eigenvalues -- 0.75931 0.77126 0.77684 0.78009 0.78824 Alpha virt. eigenvalues -- 0.79788 0.80530 0.81340 0.82075 0.82939 Alpha virt. eigenvalues -- 0.84561 0.84742 0.84965 0.85488 0.85835 Alpha virt. eigenvalues -- 0.86181 0.86560 0.87442 0.88148 0.88834 Alpha virt. eigenvalues -- 0.89012 0.90068 0.90990 0.91911 0.92839 Alpha virt. eigenvalues -- 0.93158 0.93438 0.94314 0.95001 0.95893 Alpha virt. eigenvalues -- 0.96502 0.97368 0.97822 0.98017 0.98251 Alpha virt. eigenvalues -- 0.98847 0.99937 1.00209 1.00943 1.02267 Alpha virt. eigenvalues -- 1.02544 1.03802 1.04459 1.05128 1.05792 Alpha virt. eigenvalues -- 1.07035 1.08521 1.08973 1.09885 1.09889 Alpha virt. eigenvalues -- 1.12680 1.13584 1.14305 1.15684 1.16632 Alpha virt. eigenvalues -- 1.18740 1.18909 1.19762 1.21082 1.22263 Alpha virt. eigenvalues -- 1.22811 1.23364 1.23507 1.25129 1.28522 Alpha virt. eigenvalues -- 1.28950 1.29399 1.30444 1.31652 1.32035 Alpha virt. eigenvalues -- 1.32595 1.34476 1.35491 1.36686 1.38779 Alpha virt. eigenvalues -- 1.39198 1.39805 1.40476 1.40842 1.42766 Alpha virt. eigenvalues -- 1.43837 1.45616 1.46089 1.46358 1.47817 Alpha virt. eigenvalues -- 1.49241 1.50176 1.50969 1.52269 1.53959 Alpha virt. eigenvalues -- 1.54921 1.56955 1.57403 1.59676 1.60595 Alpha virt. eigenvalues -- 1.60743 1.62810 1.63905 1.65873 1.67182 Alpha virt. eigenvalues -- 1.67898 1.68346 1.69019 1.70312 1.71113 Alpha virt. eigenvalues -- 1.71573 1.71979 1.72449 1.73563 1.73969 Alpha virt. eigenvalues -- 1.74327 1.75435 1.76001 1.76615 1.77739 Alpha virt. eigenvalues -- 1.78767 1.79604 1.79777 1.80051 1.80548 Alpha virt. eigenvalues -- 1.81315 1.82389 1.84136 1.84340 1.85846 Alpha virt. eigenvalues -- 1.88652 1.89734 1.90694 1.91653 1.93321 Alpha virt. eigenvalues -- 1.93677 1.94270 1.95353 1.96981 1.97540 Alpha virt. eigenvalues -- 1.98264 1.99009 2.00833 2.02116 2.03142 Alpha virt. eigenvalues -- 2.04718 2.06294 2.07832 2.08331 2.10687 Alpha virt. eigenvalues -- 2.11519 2.12391 2.12703 2.14858 2.15120 Alpha virt. eigenvalues -- 2.15977 2.16919 2.18298 2.18626 2.19756 Alpha virt. eigenvalues -- 2.20027 2.20334 2.21738 2.22466 2.24100 Alpha virt. eigenvalues -- 2.25932 2.26042 2.27826 2.29264 2.30586 Alpha virt. eigenvalues -- 2.32007 2.34764 2.36590 2.37494 2.39320 Alpha virt. eigenvalues -- 2.40295 2.40668 2.41850 2.41922 2.43578 Alpha virt. eigenvalues -- 2.45037 2.46357 2.47285 2.47464 2.48634 Alpha virt. eigenvalues -- 2.50422 2.51158 2.54514 2.56468 2.57664 Alpha virt. eigenvalues -- 2.58589 2.61976 2.62656 2.63423 2.63647 Alpha virt. eigenvalues -- 2.65940 2.66237 2.66774 2.67302 2.69631 Alpha virt. eigenvalues -- 2.72133 2.73627 2.74277 2.74831 2.76683 Alpha virt. eigenvalues -- 2.77634 2.81122 2.81903 2.83518 2.86355 Alpha virt. eigenvalues -- 2.88026 2.91436 2.93463 2.97771 2.99827 Alpha virt. eigenvalues -- 3.00214 3.01239 3.08168 3.20852 3.28051 Alpha virt. eigenvalues -- 3.43811 3.44326 3.50819 3.66543 3.74341 Alpha virt. eigenvalues -- 3.76515 3.79481 3.83761 3.85341 3.91446 Alpha virt. eigenvalues -- 3.96097 4.00633 4.02937 4.05911 4.07933 Alpha virt. eigenvalues -- 4.14279 4.18284 4.19208 4.26884 4.30570 Alpha virt. eigenvalues -- 4.35148 4.35702 4.41965 4.46729 4.51087 Alpha virt. eigenvalues -- 4.63105 4.66236 4.73588 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.177464 2 C 0.237098 3 C -0.079111 4 C 0.188001 5 C 0.500213 6 C 0.571565 7 C 0.140096 8 C 0.053358 9 C 0.116815 10 C 0.302411 11 N -0.777794 12 N -0.513658 13 N -0.573679 14 N -0.532416 15 N -0.555833 16 O -0.606633 17 O -0.650289 18 O -0.596306 19 O -0.665941 20 O -0.646883 21 O -0.567845 22 O -0.606870 23 O -0.525025 24 O -0.495820 25 O -0.597754 26 P 1.201689 27 P 1.238366 28 H 0.152181 29 H 0.201507 30 H 0.168604 31 H 0.191516 32 H 0.153826 33 H 0.140657 34 H 0.134545 35 H 0.182644 36 H 0.347601 37 H 0.360630 38 H 0.397281 39 H 0.431204 40 H 0.452827 41 H 0.474492 42 H 0.475264 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.329644 2 C 0.438605 3 C 0.281008 4 C 0.188001 5 C 0.500213 6 C 0.571565 7 C 0.293923 8 C 0.194016 9 C 0.251361 10 C 0.485055 11 N -0.069563 12 N -0.513658 13 N -0.573679 14 N -0.532416 15 N -0.555833 16 O -0.209352 17 O -0.219085 18 O -0.143479 19 O -0.191449 20 O -0.171618 21 O -0.567845 22 O -0.606870 23 O -0.525025 24 O -0.495820 25 O -0.597754 26 P 1.201689 27 P 1.238366 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 12671.6657 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4153 Y= 2.2121 Z= -3.1952 Tot= 4.5757 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H15N5O10P2\MILO\03-Oct-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\ADP_3310\\0,1\C,-2.5547946739,- 4.0388740412,-2.0482286031\C,-1.2541580216,-1.2400907761,1.0386606846\ C,2.6867904121,0.4466084031,-0.5991647016\C,-2.7495345241,-2.227395576 3,-0.0979029868\C,-3.9112523879,-2.7347885888,-0.7155435237\C,-1.53207 10208,-2.7265416601,-0.568542703\C,2.7529301806,-0.93197305,0.04669101 49\C,2.9453550514,-2.083542691,-0.9642265742\C,1.4916328168,-2.4973693 108,-1.246005425\C,0.8753999144,-2.3321056475,0.1635904406\N,-5.152532 8817,-2.3509740475,-0.3379575376\N,-3.7851585643,-3.6468615597,-1.7001 860013\N,-1.3796983838,-3.6397151851,-1.5454147121\N,-2.5568651928,-1. 2972320655,0.9051380149\N,-0.5648437328,-2.0738518022,0.1681756224\O,3 .6065904575,-3.1865109188,-0.3721930433\O,1.4028617681,-3.7667632142,- 1.803967123\O,0.5621983389,6.1244633404,0.8394255406\O,-0.7831862015,4 .4966061945,-0.5067248247\O,0.7006562012,1.7640077617,2.18351408\O,-0. 6669177785,4.2424317118,2.1366746395\O,-0.0259863762,1.7775550684,-0.3 6371343\O,1.5163479499,-1.1998581121,0.7325074631\O,2.4603515457,1.448 4562198,0.4229665003\O,1.3413018309,3.6915629014,0.6468887195\P,0.0072 556931,4.6337069107,0.8767462438\P,1.0209569861,2.0733927446,0.6540895 944\H,-2.5023720612,-4.7765005477,-2.8457151833\H,-0.7199978114,-0.604 3985598,1.729259447\H,3.6450394963,0.7045767414,-1.058808524\H,1.89294 37194,0.5035454954,-1.3482172548\H,3.5547393956,-0.9343089929,0.794890 0528\H,3.4530483519,-1.7577694194,-1.8838340389\H,1.0396767965,-1.7212 517431,-1.8888412637\H,1.0830413886,-3.22757747,0.7624746291\H,-5.9384 220766,-2.6465662598,-0.8975417085\H,-5.2586345555,-1.5733764342,0.296 0689082\H,4.5344675997,-2.9435219334,-0.2307323205\H,0.4381978369,-3.9 436826196,-1.9190351205\H,0.7552080922,6.4324500409,-0.0625109102\H,-0 .8371608021,3.5392481946,-0.7525983386\H,0.0951973587,2.4639113031,2.5 353224379\\Version=IA64L-G03RevC.02\State=1-A\HF=-2098.9607897\RMSD=3. 572e-09\RMSF=3.492e-05\Dipole=1.0794515,0.9786992,-1.0572099\PG=C01 [X (C10H15N5O10P2)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 3 hours 2 minutes 28.3 seconds. File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 20:31:52 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19487.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31068. 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 3-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 ------------------------------------------------- -------- ADP_3310 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-2.5547946739,-4.0388740412,-2.0482286031 C,0,-1.2541580216,-1.2400907761,1.0386606846 C,0,2.6867904121,0.4466084031,-0.5991647016 C,0,-2.7495345241,-2.2273955763,-0.0979029868 C,0,-3.9112523879,-2.7347885888,-0.7155435237 C,0,-1.5320710208,-2.7265416601,-0.568542703 C,0,2.7529301806,-0.93197305,0.0466910149 C,0,2.9453550514,-2.083542691,-0.9642265742 C,0,1.4916328168,-2.4973693108,-1.246005425 C,0,0.8753999144,-2.3321056475,0.1635904406 N,0,-5.1525328817,-2.3509740475,-0.3379575376 N,0,-3.7851585643,-3.6468615597,-1.7001860013 N,0,-1.3796983838,-3.6397151851,-1.5454147121 N,0,-2.5568651928,-1.2972320655,0.9051380149 N,0,-0.5648437328,-2.0738518022,0.1681756224 O,0,3.6065904575,-3.1865109188,-0.3721930433 O,0,1.4028617681,-3.7667632142,-1.803967123 O,0,0.5621983389,6.1244633404,0.8394255406 O,0,-0.7831862015,4.4966061945,-0.5067248247 O,0,0.7006562012,1.7640077617,2.18351408 O,0,-0.6669177785,4.2424317118,2.1366746395 O,0,-0.0259863762,1.7775550684,-0.36371343 O,0,1.5163479499,-1.1998581121,0.7325074631 O,0,2.4603515457,1.4484562198,0.4229665003 O,0,1.3413018309,3.6915629014,0.6468887195 P,0,0.0072556931,4.6337069107,0.8767462438 P,0,1.0209569861,2.0733927446,0.6540895944 H,0,-2.5023720612,-4.7765005477,-2.8457151833 H,0,-0.7199978114,-0.6043985598,1.729259447 H,0,3.6450394963,0.7045767414,-1.058808524 H,0,1.8929437194,0.5035454954,-1.3482172548 H,0,3.5547393956,-0.9343089929,0.7948900528 H,0,3.4530483519,-1.7577694194,-1.8838340389 H,0,1.0396767965,-1.7212517431,-1.8888412637 H,0,1.0830413886,-3.22757747,0.7624746291 H,0,-5.9384220766,-2.6465662598,-0.8975417085 H,0,-5.2586345555,-1.5733764342,0.2960689082 H,0,4.5344675997,-2.9435219334,-0.2307323205 H,0,0.4381978369,-3.9436826196,-1.9190351205 H,0,0.7552080922,6.4324500409,-0.0625109102 H,0,-0.8371608021,3.5392481946,-0.7525983386 H,0,0.0951973587,2.4639113031,2.5353224379 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.365058 0.000000 3 C 7.049365 4.588954 0.000000 4 C 2.668923 2.121956 6.079078 0.000000 5 C 2.305790 3.517315 7.325913 1.410147 0.000000 6 C 2.226578 2.206779 5.279073 1.397450 2.383733 7 C 6.497189 4.139529 1.523808 5.654745 6.945680 8 C 5.937173 4.728518 2.569395 5.762202 6.891954 9 C 4.403791 3.786795 3.242500 4.402105 5.434052 10 C 4.423962 2.548188 3.403554 3.635862 4.883346 11 N 3.538683 4.280942 8.327646 2.418119 1.353020 12 N 1.337387 4.438445 7.736593 2.377964 1.348072 13 N 1.339030 3.528655 5.842068 2.442619 2.813600 14 N 4.029762 1.310778 5.727114 1.381455 2.554905 15 N 3.568426 1.388545 4.185051 2.206184 3.523670 16 O 6.441916 5.422724 3.754611 6.433931 7.539224 17 O 3.974513 4.639435 4.566456 4.745809 5.521725 18 O 11.015790 7.587852 6.230688 9.033256 10.045697 19 O 8.852641 5.959843 5.334020 7.017540 7.881718 20 O 7.885369 3.762525 3.663819 5.748041 7.064942 21 O 9.468765 5.622147 5.756774 7.154669 8.206245 22 O 6.562264 3.547005 3.030844 4.850567 5.964924 23 O 5.689175 2.787661 2.419533 4.465777 5.823376 24 O 7.833855 4.626548 1.449043 6.397351 7.706691 25 O 9.066580 5.586690 3.727294 7.233514 8.410918 26 P 9.504380 6.009899 5.185558 7.458187 8.496165 27 P 7.579468 4.037724 2.644253 5.768785 7.022905 28 H 1.087578 5.399316 7.697744 3.756261 3.269734 29 H 5.425082 1.079981 4.258213 3.176737 4.549695 30 H 7.868750 5.673028 1.093646 7.100027 8.309309 31 H 6.395777 4.317604 1.092938 5.529370 6.676509 32 H 7.419438 4.824772 2.145613 6.497155 7.827143 33 H 6.428425 5.564778 2.663984 6.471641 7.520133 34 H 4.279837 3.750128 3.012618 4.221583 5.188023 35 H 4.668202 3.080403 4.233877 4.053301 5.231668 36 H 3.835562 5.260169 9.167936 3.314231 2.037234 37 H 4.345706 4.086362 8.246912 2.622697 2.046381 38 H 7.400049 6.166135 3.878484 7.320326 8.462198 39 H 2.997292 4.349878 5.106161 4.052629 4.671995 40 H 11.160100 8.007372 6.312631 9.342237 10.307307 41 H 7.877618 5.120994 4.691076 6.110645 6.986770 42 H 8.385560 4.216680 4.539920 6.085617 7.324360 6 7 8 9 10 6 C 0.000000 7 C 4.686174 0.000000 8 C 4.540634 1.544375 0.000000 9 C 3.107131 2.390063 1.537518 0.000000 10 C 2.547060 2.345028 2.370331 1.547261 0.000000 11 N 3.647186 8.041011 8.126470 6.707527 6.048792 12 N 2.684028 7.291694 6.948771 5.419607 5.188743 13 N 1.345876 5.190885 4.633092 3.104697 3.117051 14 N 2.294529 5.391129 5.864063 4.738996 3.660779 15 N 1.379959 3.510879 3.688350 2.531476 1.463222 16 O 5.162942 2.446863 1.415724 2.389877 2.911438 17 O 3.349950 3.644675 2.432628 1.389447 2.491534 18 O 9.203729 7.431085 8.735214 8.919017 8.489311 19 O 7.262129 6.502297 7.576918 7.391687 7.059146 20 O 5.720483 4.005765 5.454410 5.526896 4.570424 21 O 7.525509 6.545064 7.917200 7.843901 7.035364 22 O 4.753644 3.902865 4.908927 4.621319 4.240266 23 O 3.649158 1.439181 2.387858 2.366149 1.420023 24 O 5.861155 2.427680 3.825513 4.392428 4.107553 25 O 7.136218 4.871346 6.206490 6.473680 6.060959 26 P 7.657130 6.261351 7.559302 7.586943 7.055835 27 P 5.572446 3.521489 4.858227 4.972300 4.435109 28 H 3.213928 7.124929 6.361584 4.868838 5.142016 29 H 3.231540 3.872928 4.783048 4.162553 2.825170 30 H 6.230201 2.167091 2.876128 3.863245 4.287960 31 H 4.772010 2.178545 2.819228 3.029354 3.370738 32 H 5.562975 1.096679 2.187825 3.296183 3.087270 33 H 5.245944 2.213376 1.099799 2.191115 3.341569 34 H 3.060667 2.702681 2.148901 1.104473 2.147698 35 H 2.976820 2.927571 2.785413 2.175809 1.097108 36 H 4.419340 8.909041 8.901850 7.439718 6.903119 37 H 3.995575 8.041067 8.315892 6.985547 6.182200 38 H 6.079810 2.701327 1.950091 3.238622 3.730697 39 H 2.680899 4.276969 3.264601 1.911679 2.669392 40 H 9.453827 7.631353 8.839229 9.037956 8.768295 41 H 6.306893 5.789597 6.779970 6.489028 6.184259 42 H 6.262810 4.978841 6.406995 6.392400 5.406996 11 12 13 14 15 11 N 0.000000 12 N 2.324802 0.000000 13 N 4.165704 2.410445 0.000000 14 N 3.064825 3.717146 3.588615 0.000000 15 N 4.623836 4.041728 2.460144 2.261504 0.000000 16 O 8.798951 7.524190 5.142462 6.571844 4.350962 17 O 6.864899 5.190443 2.797433 5.396042 3.259933 18 O 10.289676 10.992176 10.237070 8.050741 8.302600 19 O 8.124594 8.760836 8.224015 6.221564 6.608637 20 O 7.586219 8.030141 6.887162 4.649396 4.515777 21 O 8.349703 9.310525 8.728922 5.981343 6.616710 22 O 6.582317 6.733634 5.707519 4.179671 3.925125 23 O 6.851637 6.325488 4.419153 4.078032 2.326735 24 O 8.542288 8.335253 6.671581 5.739665 4.650094 25 O 8.924801 9.254287 8.121433 6.336440 6.091187 26 P 8.768392 9.465242 8.731553 6.461545 6.769100 27 P 7.659710 7.833433 6.575756 4.921885 4.466600 28 H 4.381253 2.057635 2.059966 5.116364 4.487969 29 H 5.193388 5.514788 4.513518 2.129149 2.149500 30 H 9.340947 8.634479 6.660154 6.806464 5.191173 31 H 7.668614 7.042060 5.283529 5.302943 3.870807 32 H 8.894205 8.213248 6.094664 6.123363 4.319988 33 H 8.763427 7.482916 5.197277 6.641500 4.522622 34 H 6.414456 5.198327 3.106738 4.573973 2.632514 35 H 6.392321 5.471733 3.400191 4.122561 2.097570 36 H 1.009025 2.506267 4.710419 4.062670 5.508094 37 H 1.008913 3.233497 4.765182 2.783304 4.722129 38 H 9.705699 8.477627 6.098396 7.368003 5.188297 39 H 6.024350 4.239426 1.880621 4.893880 2.976375 40 H 10.588948 11.175394 10.402180 8.464878 8.611209 41 H 7.313623 7.824883 7.242957 5.394165 5.694635 42 H 7.679683 8.386790 7.488791 4.882329 5.160459 16 17 18 19 20 16 O 0.000000 17 O 2.691299 0.000000 18 O 9.870693 10.272809 0.000000 19 O 8.849776 8.645514 2.504416 0.000000 20 O 6.283608 6.854380 4.565010 4.111723 0.000000 21 O 8.930088 9.162961 2.595308 2.658135 2.831084 22 O 6.151231 5.903846 4.548529 2.826136 2.648879 23 O 3.088085 3.610483 7.386983 6.266838 3.399305 24 O 4.840358 5.768538 5.063740 4.547096 2.509109 25 O 7.312863 7.850931 2.561850 2.548013 2.546981 26 P 8.698900 8.927589 1.591134 1.599246 3.228563 27 P 5.950239 6.347859 4.081174 3.236416 1.592938 28 H 6.779808 4.166012 11.908101 9.716840 8.850468 29 H 5.459192 5.195264 6.907490 5.569907 2.798920 30 H 3.951390 5.057223 6.517850 5.856062 4.506045 31 H 4.183984 4.322433 6.176680 4.879991 3.934900 32 H 2.537161 4.405387 7.667043 7.071537 4.165931 33 H 2.085650 2.871533 8.826253 7.678498 6.043335 34 H 3.322085 2.079236 8.320257 6.625318 5.370852 35 H 2.767211 2.641899 9.366849 8.047154 5.203988 36 H 9.574696 7.481370 11.054686 8.817829 8.545375 37 H 9.035540 7.320972 9.666130 7.584115 7.086165 38 H 0.969542 3.599965 9.957536 9.149269 6.533570 39 H 3.606209 0.987480 10.439925 8.644355 7.034026 40 H 10.037465 10.367067 0.972419 2.512265 5.180922 41 H 8.070159 7.713681 3.343065 0.989900 3.759936 42 H 7.260220 7.704591 4.061256 3.762640 0.990058 21 22 23 24 25 21 O 0.000000 22 O 3.569083 0.000000 23 O 6.029664 3.527816 0.000000 24 O 4.530222 2.628507 2.828520 0.000000 25 O 2.560442 2.560121 4.895301 2.516732 0.000000 26 P 1.481562 3.114073 6.027325 4.045914 1.649287 27 P 3.122773 1.489810 3.311455 1.586134 1.649590 28 H 10.465861 7.432931 6.461127 8.605986 9.933791 29 H 4.864213 3.245904 2.519787 4.004402 4.886284 30 H 6.428103 3.887270 3.371500 2.037768 4.139891 31 H 5.716348 2.504923 2.715294 2.086121 3.801080 32 H 6.813327 4.638768 2.056562 2.648317 5.130292 33 H 8.315108 5.187771 3.302623 4.072672 6.368615 34 H 7.394779 3.962739 2.714873 4.172508 5.984937 35 H 7.794345 5.248771 2.073716 4.886465 6.924923 36 H 9.189860 7.403696 7.766828 9.436755 9.775046 37 H 7.635137 6.248573 6.799293 8.290375 8.449960 38 H 9.181337 6.565363 3.616247 4.900893 7.415583 39 H 9.202311 5.947021 3.965055 6.216851 8.105340 40 H 3.413948 4.729591 7.711259 5.289934 2.891231 41 H 2.978481 1.978079 5.495787 4.077616 2.593735 42 H 1.975569 2.981640 4.323542 3.329737 2.574119 26 27 28 29 30 26 P 0.000000 27 P 2.762675 0.000000 28 H 10.426263 8.460704 0.000000 29 H 5.356624 3.370086 6.443112 0.000000 30 H 5.693673 3.419574 8.427687 5.342311 0.000000 31 H 5.056136 2.689612 7.031372 4.186391 1.787180 32 H 6.602586 3.935244 8.043944 4.388082 2.475944 33 H 7.768221 5.199416 6.745738 5.639062 2.603973 34 H 7.007130 4.567951 4.774543 4.175460 3.655340 35 H 7.935374 5.302442 5.317272 3.326664 5.034158 36 H 9.565645 8.550937 4.487587 6.188900 10.153763 37 H 8.160556 7.270514 5.265719 4.857178 9.289789 38 H 8.895873 6.188465 7.727552 6.076386 3.845181 39 H 9.031817 6.570067 3.193630 5.079595 5.712280 40 H 2.162664 4.425553 11.999943 7.409717 6.492478 41 H 2.136736 2.753199 8.735316 4.831475 5.312179 42 H 2.732512 2.132738 9.387571 3.275486 5.349244 31 32 33 34 35 31 H 0.000000 32 H 3.069511 0.000000 33 H 2.798992 2.804281 0.000000 34 H 2.443371 3.761281 2.413653 0.000000 35 H 4.362596 3.371857 3.844505 3.049651 0.000000 36 H 8.453201 9.793685 9.484854 7.108639 7.238382 37 H 7.626425 8.850581 8.982171 6.668165 6.570447 38 H 4.484272 2.459412 2.303958 4.056702 3.602706 39 H 4.713805 5.112196 3.724081 2.302583 2.849408 40 H 6.172471 7.927273 8.813357 8.360578 9.700732 41 H 4.125982 6.457261 6.909702 5.699687 7.195315 42 H 4.707102 5.152226 6.973284 6.162861 6.042505 36 37 38 39 40 36 H 0.000000 37 H 1.743145 0.000000 38 H 10.498297 9.902508 0.000000 39 H 6.586899 6.555832 4.542038 0.000000 40 H 11.310637 10.019388 10.110388 10.545677 0.000000 41 H 8.019238 6.840180 8.435226 7.679933 3.373793 42 H 8.620099 7.069474 7.523198 7.811287 4.788909 41 42 41 H 0.000000 42 H 3.582745 0.000000 Framework group C1[X(C10H15N5O10P2)] Deg. of freedom 120 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.914891 -1.346707 -1.031962 2 6 0 1.244476 -0.973774 1.300998 3 6 0 -0.964445 2.526707 -0.680365 4 6 0 2.813685 -2.104820 0.428635 5 6 0 3.727794 -3.064256 -0.053447 6 6 0 3.081492 -0.774588 0.094526 7 6 0 0.164997 2.888915 0.276274 8 6 0 1.430594 3.422678 -0.429739 9 6 0 2.253692 2.136456 -0.608915 10 6 0 1.930497 1.410209 0.718536 11 7 0 3.595804 -4.383224 0.217777 12 7 0 4.779229 -2.655257 -0.791352 13 7 0 4.125492 -0.340397 -0.635490 14 7 0 1.660001 -2.211146 1.181048 15 7 0 2.052911 -0.046581 0.656946 16 8 0 2.162279 4.296024 0.410604 17 8 0 3.597138 2.398472 -0.847793 18 8 0 -6.089195 -1.016911 -0.646027 19 8 0 -3.908146 -1.831926 -1.568457 20 8 0 -2.337889 0.104738 1.701083 21 8 0 -4.307620 -1.824910 1.059480 22 8 0 -1.579391 -0.439495 -0.777839 23 8 0 0.573012 1.715292 1.002481 24 8 0 -2.083338 1.996183 0.072196 25 8 0 -3.957537 0.347603 -0.249525 26 15 0 -4.556399 -1.189107 -0.255392 27 15 0 -2.357747 0.435572 0.143005 28 1 0 5.778089 -1.063787 -1.630019 29 1 0 0.352553 -0.657496 1.821383 30 1 0 -1.344482 3.419205 -1.185420 31 1 0 -0.643680 1.792523 -1.423734 32 1 0 -0.208885 3.617416 1.005797 33 1 0 1.207294 3.891962 -1.399001 34 1 0 1.787540 1.549186 -1.419887 35 1 0 2.580981 1.793357 1.514598 36 1 0 4.202067 -5.034991 -0.257382 37 1 0 2.746342 -4.717509 0.647395 38 1 0 1.665620 5.124634 0.492738 39 1 0 4.035008 1.516346 -0.920190 40 1 0 -6.219875 -0.848721 -1.594833 41 1 0 -2.938518 -1.632886 -1.578708 42 1 0 -2.922465 -0.675447 1.873700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2379521 0.1059393 0.0796919 338 basis functions, 531 primitive gaussians, 338 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 3168.1819485311 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -2086.31392384 A.U. after 12 cycles Convg = 0.9151D-08 -V/T = 2.0089 S**2 = 0.0000 NROrb= 338 NOA= 110 NOB= 110 NVA= 228 NVB= 228 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 = 72.4629 Anisotropy = 118.3752 XX= 51.0202 YX= -6.3015 ZX= 66.9676 XY= -14.9812 YY= 61.7794 ZY= 20.2149 XZ= 68.4388 YZ= 14.0307 ZZ= 104.5889 Eigenvalues: -0.4956 66.5045 151.3797 2 C Isotropic = 81.7857 Anisotropy = 87.2158 XX= 59.1023 YX= -19.2272 ZX= 54.2995 XY= -9.5121 YY= 85.1181 ZY= 8.9011 XZ= 57.6106 YZ= 14.4228 ZZ= 101.1367 Eigenvalues: 15.4581 89.9694 139.9296 3 C Isotropic = 142.5631 Anisotropy = 53.2480 XX= 163.1249 YX= 17.8394 ZX= -8.1699 XY= 25.1146 YY= 124.5814 ZY= -15.0925 XZ= -10.1245 YZ= -12.7869 ZZ= 139.9831 Eigenvalues: 111.7553 137.8722 178.0618 4 C Isotropic = 99.3429 Anisotropy = 92.5105 XX= 96.2762 YX= 10.0833 ZX= 41.6872 XY= 1.0804 YY= 70.2833 ZY= 9.5701 XZ= 43.6604 YZ= 5.7033 ZZ= 131.4691 Eigenvalues: 67.6230 69.3891 161.0166 5 C Isotropic = 70.9076 Anisotropy = 131.8461 XX= 70.4996 YX= -7.3299 ZX= 58.6012 XY= 16.4082 YY= 22.4962 ZY= 4.2463 XZ= 56.1818 YZ= 20.9629 ZZ= 119.7270 Eigenvalues: 20.4485 33.4692 158.8050 6 C Isotropic = 75.5989 Anisotropy = 111.2134 XX= 62.6179 YX= 29.8713 ZX= 53.8169 XY= 13.7988 YY= 47.6209 ZY= 1.7138 XZ= 52.6500 YZ= -12.4604 ZZ= 116.5579 Eigenvalues: 15.4823 61.5732 149.7412 7 C Isotropic = 126.2582 Anisotropy = 34.2407 XX= 127.3240 YX= -1.4485 ZX= -9.0813 XY= 2.4116 YY= 136.6412 ZY= -16.7691 XZ= -1.6078 YZ= -23.4839 ZZ= 114.8096 Eigenvalues: 102.0748 127.6145 149.0854 8 C Isotropic = 136.9109 Anisotropy = 23.6815 XX= 141.9415 YX= 9.5149 ZX= 0.0866 XY= 8.5421 YY= 141.4621 ZY= 8.4575 XZ= -0.7707 YZ= 11.3808 ZZ= 127.3290 Eigenvalues: 121.1430 136.8911 152.6985 9 C Isotropic = 133.4605 Anisotropy = 37.8284 XX= 151.3114 YX= 3.1491 ZX= -13.6340 XY= -8.8876 YY= 125.9494 ZY= -11.8520 XZ= -17.8607 YZ= -15.9231 ZZ= 123.1207 Eigenvalues: 106.2541 135.4480 158.6794 10 C Isotropic = 120.5282 Anisotropy = 35.8008 XX= 135.5844 YX= -16.9927 ZX= -15.7215 XY= -6.0099 YY= 111.9131 ZY= -4.2025 XZ= -12.4801 YZ= -9.3514 ZZ= 114.0871 Eigenvalues: 97.5943 119.5949 144.3954 11 N Isotropic = 200.1941 Anisotropy = 64.2685 XX= 165.5114 YX= 8.7299 ZX= 26.9484 XY= -2.7426 YY= 241.7696 ZY= -1.0879 XZ= 25.3752 YZ= -14.6780 ZZ= 193.3013 Eigenvalues: 149.3062 208.2363 243.0398 12 N Isotropic = 45.2919 Anisotropy = 349.1224 XX= 50.1040 YX= -20.2651 ZX= 152.2869 XY= -19.1435 YY= -85.3731 ZY= 55.2363 XZ= 152.1773 YZ= 58.0218 ZZ= 171.1447 Eigenvalues: -122.1567 -20.0078 278.0402 13 N Isotropic = 68.4849 Anisotropy = 318.8957 XX= 37.1451 YX= 28.8697 ZX= 155.4095 XY= 15.4162 YY= -3.4127 ZY= 25.1972 XZ= 164.6181 YZ= 16.2351 ZZ= 171.7223 Eigenvalues: -69.9140 -5.7133 281.0820 14 N Isotropic = 39.2459 Anisotropy = 349.1574 XX= -20.7986 YX= 66.4020 ZX= 179.7392 XY= 65.8834 YY= -15.8459 ZY= -10.9202 XZ= 185.3632 YZ= -6.9147 ZZ= 154.3821 Eigenvalues: -161.3465 7.0667 272.0175 15 N Isotropic = 118.7891 Anisotropy = 92.7559 XX= 134.2011 YX= 11.3645 ZX= 32.1394 XY= 30.0509 YY= 73.2003 ZY= -10.8980 XZ= 41.1735 YZ= 10.8657 ZZ= 148.9657 Eigenvalues: 65.1137 110.6272 180.6263 16 O Isotropic = 296.9690 Anisotropy = 74.8399 XX= 302.1576 YX= -35.9734 ZX= -39.5466 XY= -14.9548 YY= 313.7764 ZY= 16.1705 XZ= -9.3073 YZ= 21.9654 ZZ= 274.9730 Eigenvalues: 260.2625 283.7823 346.8623 17 O Isotropic = 317.7458 Anisotropy = 50.1746 XX= 291.3258 YX= -0.5611 ZX= -0.3343 XY= -24.5670 YY= 348.4577 ZY= 0.3241 XZ= -29.3151 YZ= -2.8327 ZZ= 313.4540 Eigenvalues: 281.7891 320.2529 351.1955 18 O Isotropic = 268.4094 Anisotropy = 83.1332 XX= 316.3516 YX= -16.7591 ZX= 25.0497 XY= -10.9340 YY= 249.3858 ZY= 1.5124 XZ= 16.4239 YZ= 2.8547 ZZ= 239.4907 Eigenvalues: 232.2650 249.1317 323.8315 19 O Isotropic = 247.5228 Anisotropy = 90.0658 XX= 220.9238 YX= -12.9414 ZX= -18.5818 XY= -11.3425 YY= 241.4948 ZY= 33.0651 XZ= -41.1120 YZ= 24.9923 ZZ= 280.1497 Eigenvalues: 208.4919 226.5098 307.5666 20 O Isotropic = 245.1770 Anisotropy = 88.4703 XX= 228.7487 YX= 2.0982 ZX= 5.1923 XY= -10.0974 YY= 205.1252 ZY= -11.5482 XZ= 1.6970 YZ= -18.5173 ZZ= 301.6571 Eigenvalues: 202.3878 228.9860 304.1572 21 O Isotropic = 205.9088 Anisotropy = 76.0626 XX= 186.4972 YX= 15.8664 ZX= -7.9922 XY= 7.5131 YY= 206.6779 ZY= -33.7203 XZ= -4.5087 YZ= -41.9676 ZZ= 224.5513 Eigenvalues: 174.0854 187.0238 256.6172 22 O Isotropic = 207.1206 Anisotropy = 49.6173 XX= 224.7522 YX= -17.2178 ZX= -9.8251 XY= -12.7907 YY= 189.3966 ZY= 17.8757 XZ= -12.5642 YZ= 20.4120 ZZ= 207.2129 Eigenvalues: 176.1308 205.0321 240.1988 23 O Isotropic = 290.3356 Anisotropy = 70.9906 XX= 310.7791 YX= -11.0056 ZX= -35.5512 XY= -19.3538 YY= 319.4750 ZY= -60.5533 XZ= -33.6776 YZ= -23.4073 ZZ= 240.7529 Eigenvalues: 208.5879 324.7563 337.6627 24 O Isotropic = 271.2851 Anisotropy = 83.4257 XX= 245.8140 YX= -11.5295 ZX= 22.6398 XY= -0.9185 YY= 319.8326 ZY= 13.7045 XZ= 30.8137 YZ= 33.3249 ZZ= 248.2086 Eigenvalues: 215.9969 270.9561 326.9022 25 O Isotropic = 179.1189 Anisotropy = 53.6712 XX= 199.4790 YX= 21.2308 ZX= 13.7444 XY= 20.1989 YY= 186.7480 ZY= -3.1541 XZ= 0.7047 YZ= -7.3948 ZZ= 151.1297 Eigenvalues: 147.9248 174.5322 214.8997 26 P Isotropic = 437.4477 Anisotropy = 198.5411 XX= 392.0730 YX= -26.9984 ZX= 7.1439 XY= -33.5262 YY= 392.7396 ZY= -76.6962 XZ= 44.2861 YZ= -77.3799 ZZ= 527.5306 Eigenvalues: 349.8498 392.6849 569.8085 27 P Isotropic = 427.6296 Anisotropy = 180.4634 XX= 386.3368 YX= -47.4296 ZX= -68.0986 XY= -51.3687 YY= 451.9741 ZY= 54.1375 XZ= -61.5511 YZ= 64.4123 ZZ= 444.5779 Eigenvalues: 343.1261 391.8242 547.9385 28 H Isotropic = 23.3815 Anisotropy = 6.9488 XX= 25.1632 YX= -0.8121 ZX= -4.5956 XY= -0.8953 YY= 24.7071 ZY= -0.4683 XZ= -4.6196 YZ= -0.4007 ZZ= 20.2743 Eigenvalues: 17.4121 24.7184 28.0140 29 H Isotropic = 23.8781 Anisotropy = 5.0605 XX= 26.5193 YX= -0.3589 ZX= -1.8004 XY= -2.3578 YY= 24.7292 ZY= -2.1656 XZ= -1.2195 YZ= -3.2057 ZZ= 20.3857 Eigenvalues: 18.6205 25.7620 27.2518 30 H Isotropic = 27.8366 Anisotropy = 8.9063 XX= 28.8414 YX= 0.2133 ZX= 0.8668 XY= -0.3037 YY= 29.0676 ZY= -5.4803 XZ= 2.1117 YZ= -6.5504 ZZ= 25.6009 Eigenvalues: 20.9023 28.8333 33.7741 31 H Isotropic = 27.8659 Anisotropy = 5.5357 XX= 29.6218 YX= 1.9840 ZX= -2.0053 XY= 3.6677 YY= 25.6383 ZY= -0.5321 XZ= -0.7652 YZ= 0.5856 ZZ= 28.3375 Eigenvalues: 24.0651 27.9761 31.5563 32 H Isotropic = 27.7328 Anisotropy = 8.2954 XX= 27.3522 YX= -1.6484 ZX= -1.0206 XY= -2.2407 YY= 31.5187 ZY= 3.3731 XZ= -0.7505 YZ= 2.2812 ZZ= 24.3276 Eigenvalues: 23.3378 26.5976 33.2631 33 H Isotropic = 28.0953 Anisotropy = 6.4020 XX= 26.1649 YX= 0.8237 ZX= 2.8947 XY= 1.4768 YY= 27.9261 ZY= -2.0019 XZ= 1.5061 YZ= -3.6560 ZZ= 30.1948 Eigenvalues: 23.8194 28.1032 32.3632 34 H Isotropic = 27.8388 Anisotropy = 2.6186 XX= 29.4482 YX= -0.2128 ZX= 0.9089 XY= -0.3485 YY= 26.3308 ZY= 1.5888 XZ= -1.6694 YZ= -0.2524 ZZ= 27.7375 Eigenvalues: 26.0597 27.8723 29.5845 35 H Isotropic = 25.9844 Anisotropy = 5.3728 XX= 25.7681 YX= 1.3768 ZX= 3.1815 XY= -0.9754 YY= 27.1567 ZY= 0.8713 XZ= 3.1283 YZ= 3.0845 ZZ= 25.0285 Eigenvalues: 21.8588 26.5283 29.5663 36 H Isotropic = 27.5773 Anisotropy = 15.4894 XX= 26.6825 YX= -4.5206 ZX= -3.1479 XY= -6.9095 YY= 32.8842 ZY= 4.0287 XZ= -3.3961 YZ= 3.4208 ZZ= 23.1651 Eigenvalues: 21.1962 23.6321 37.9035 37 H Isotropic = 26.7685 Anisotropy = 12.9886 XX= 29.2509 YX= 3.0510 ZX= -6.6178 XY= 2.9652 YY= 29.7214 ZY= -2.8325 XZ= -6.1454 YZ= -2.2324 ZZ= 21.3332 Eigenvalues: 17.7311 27.1469 35.4276 38 H Isotropic = 32.3272 Anisotropy = 19.6380 XX= 29.0193 YX= -4.3519 ZX= 1.0983 XY= -3.8456 YY= 43.3522 ZY= 4.5308 XZ= -0.3113 YZ= 4.9795 ZZ= 24.6101 Eigenvalues: 23.1281 28.4343 45.4192 39 H Isotropic = 25.6213 Anisotropy = 28.6688 XX= 25.9795 YX= -9.4322 ZX= -5.9128 XY= -9.9600 YY= 39.5125 ZY= -0.4774 XZ= -5.8855 YZ= -0.4988 ZZ= 11.3719 Eigenvalues: 8.7742 23.3559 44.7338 40 H Isotropic = 28.4718 Anisotropy = 18.2932 XX= 28.7317 YX= -1.1585 ZX= 6.8444 XY= -1.2919 YY= 21.0725 ZY= -2.6840 XZ= 7.7263 YZ= -2.7082 ZZ= 35.6111 Eigenvalues: 20.5872 24.1609 40.6673 41 H Isotropic = 25.8856 Anisotropy = 19.9952 XX= 37.8893 YX= 5.1708 ZX= -1.6200 XY= 4.9703 YY= 19.7861 ZY= 4.6165 XZ= -1.3392 YZ= 4.8698 ZZ= 19.9815 Eigenvalues: 14.2003 24.2408 39.2158 42 H Isotropic = 25.2443 Anisotropy = 20.3113 XX= 25.3004 YX= 11.4509 ZX= -0.8977 XY= 11.5910 YY= 27.1841 ZY= -4.6140 XZ= -0.5646 YZ= -4.5758 ZZ= 23.2485 Eigenvalues: 13.9200 23.0278 38.7852 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.96103 -76.95697 -19.18601 -19.18296 -19.18088 Alpha occ. eigenvalues -- -19.16585 -19.16377 -19.15906 -19.12549 -19.10629 Alpha occ. eigenvalues -- -19.10278 -19.09156 -14.40256 -14.34910 -14.33955 Alpha occ. eigenvalues -- -14.32106 -14.32037 -10.28721 -10.27799 -10.27138 Alpha occ. eigenvalues -- -10.26395 -10.26006 -10.25606 -10.25442 -10.25110 Alpha occ. eigenvalues -- -10.24438 -10.21543 -6.75204 -6.75002 -4.88556 Alpha occ. eigenvalues -- -4.88438 -4.88332 -4.88326 -4.88222 -4.88103 Alpha occ. eigenvalues -- -1.16832 -1.13789 -1.12542 -1.09515 -1.08505 Alpha occ. eigenvalues -- -1.08170 -1.06962 -1.06936 -1.04123 -1.03269 Alpha occ. eigenvalues -- -1.02430 -1.01250 -0.98123 -0.93932 -0.90794 Alpha occ. eigenvalues -- -0.83951 -0.80585 -0.80015 -0.75115 -0.69683 Alpha occ. eigenvalues -- -0.68779 -0.68487 -0.66785 -0.63611 -0.63039 Alpha occ. eigenvalues -- -0.61692 -0.59962 -0.59445 -0.58811 -0.58334 Alpha occ. eigenvalues -- -0.57155 -0.55703 -0.54376 -0.53616 -0.52692 Alpha occ. eigenvalues -- -0.51893 -0.51361 -0.50391 -0.49137 -0.48437 Alpha occ. eigenvalues -- -0.48186 -0.47408 -0.46852 -0.46253 -0.45963 Alpha occ. eigenvalues -- -0.45050 -0.44475 -0.43755 -0.42379 -0.41944 Alpha occ. eigenvalues -- -0.41201 -0.40872 -0.39724 -0.38856 -0.38359 Alpha occ. eigenvalues -- -0.38162 -0.37731 -0.37010 -0.36898 -0.36521 Alpha occ. eigenvalues -- -0.35190 -0.33857 -0.33385 -0.32946 -0.32331 Alpha occ. eigenvalues -- -0.31807 -0.31426 -0.30466 -0.29597 -0.28885 Alpha occ. eigenvalues -- -0.28541 -0.27850 -0.26388 -0.25387 -0.23352 Alpha virt. eigenvalues -- -0.01797 0.00922 0.03569 0.05059 0.07130 Alpha virt. eigenvalues -- 0.08273 0.08854 0.09296 0.09897 0.11156 Alpha virt. eigenvalues -- 0.12208 0.12497 0.13234 0.14125 0.14845 Alpha virt. eigenvalues -- 0.15581 0.15964 0.16078 0.16568 0.17235 Alpha virt. eigenvalues -- 0.17271 0.18023 0.18739 0.18954 0.19979 Alpha virt. eigenvalues -- 0.20158 0.21589 0.22389 0.22741 0.23710 Alpha virt. eigenvalues -- 0.24562 0.24847 0.26719 0.26894 0.27392 Alpha virt. eigenvalues -- 0.27877 0.28851 0.30490 0.31294 0.31926 Alpha virt. eigenvalues -- 0.35553 0.36762 0.37250 0.40862 0.41656 Alpha virt. eigenvalues -- 0.42130 0.44375 0.46092 0.46856 0.48130 Alpha virt. eigenvalues -- 0.49762 0.53379 0.55271 0.55499 0.56204 Alpha virt. eigenvalues -- 0.56855 0.61874 0.63921 0.65823 0.66277 Alpha virt. eigenvalues -- 0.67717 0.67995 0.70450 0.71507 0.72329 Alpha virt. eigenvalues -- 0.73225 0.74150 0.75227 0.75310 0.75657 Alpha virt. eigenvalues -- 0.76465 0.78295 0.79034 0.79595 0.80122 Alpha virt. eigenvalues -- 0.83030 0.84489 0.85018 0.85891 0.86605 Alpha virt. eigenvalues -- 0.88535 0.89339 0.89661 0.91006 0.91590 Alpha virt. eigenvalues -- 0.92133 0.92902 0.93416 0.94342 0.95001 Alpha virt. eigenvalues -- 0.97539 0.99685 1.01190 1.01314 1.01943 Alpha virt. eigenvalues -- 1.02938 1.03389 1.03595 1.05308 1.06108 Alpha virt. eigenvalues -- 1.06185 1.06751 1.09014 1.09470 1.11024 Alpha virt. eigenvalues -- 1.11781 1.12255 1.14427 1.15066 1.17146 Alpha virt. eigenvalues -- 1.17854 1.21354 1.22347 1.25049 1.27562 Alpha virt. eigenvalues -- 1.29445 1.31710 1.34017 1.38468 1.39381 Alpha virt. eigenvalues -- 1.39998 1.42687 1.43746 1.44195 1.46055 Alpha virt. eigenvalues -- 1.47986 1.48198 1.48614 1.50892 1.51275 Alpha virt. eigenvalues -- 1.52657 1.55188 1.55873 1.56141 1.57188 Alpha virt. eigenvalues -- 1.58224 1.58927 1.59582 1.59870 1.61533 Alpha virt. eigenvalues -- 1.62157 1.63847 1.64350 1.65642 1.66469 Alpha virt. eigenvalues -- 1.68614 1.69561 1.70926 1.72120 1.74885 Alpha virt. eigenvalues -- 1.75190 1.76728 1.79957 1.81421 1.83045 Alpha virt. eigenvalues -- 1.84199 1.86273 1.88995 1.92537 1.94506 Alpha virt. eigenvalues -- 1.97294 1.98402 1.99045 2.00941 2.05219 Alpha virt. eigenvalues -- 2.06003 2.07485 2.09117 2.09720 2.10919 Alpha virt. eigenvalues -- 2.11539 2.12216 2.13142 2.16051 2.17317 Alpha virt. eigenvalues -- 2.17465 2.19192 2.19933 2.20759 2.23948 Alpha virt. eigenvalues -- 2.24251 2.24572 2.26534 2.29382 2.35323 Alpha virt. eigenvalues -- 2.36837 2.38243 2.39428 2.42231 2.43067 Alpha virt. eigenvalues -- 2.43287 2.46696 2.49499 2.51593 2.52910 Alpha virt. eigenvalues -- 2.58290 2.59022 2.62412 2.63780 2.67741 Alpha virt. eigenvalues -- 2.69373 2.72116 2.72627 2.73729 2.75003 Alpha virt. eigenvalues -- 2.75240 2.76021 2.78299 2.80985 2.82591 Alpha virt. eigenvalues -- 2.84221 2.86785 2.89289 2.91518 2.96587 Alpha virt. eigenvalues -- 3.01510 3.07619 3.10344 3.12668 3.19039 Alpha virt. eigenvalues -- 3.20159 3.26270 3.28997 3.31690 3.34472 Alpha virt. eigenvalues -- 3.41951 3.43176 3.65923 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.314246 2 C 0.405279 3 C -0.036746 4 C 0.146719 5 C 0.627687 6 C 0.720021 7 C 0.051323 8 C 0.017089 9 C 0.082191 10 C 0.353703 11 N -0.616268 12 N -0.644581 13 N -0.699556 14 N -0.613086 15 N -0.853822 16 O -0.452494 17 O -0.497878 18 O -0.476939 19 O -0.526130 20 O -0.498979 21 O -0.517237 22 O -0.539707 23 O -0.528730 24 O -0.546942 25 O -0.622797 26 P 1.214850 27 P 1.246450 28 H 0.184484 29 H 0.213435 30 H 0.182444 31 H 0.186440 32 H 0.198761 33 H 0.161835 34 H 0.159896 35 H 0.221574 36 H 0.253896 37 H 0.260730 38 H 0.257971 39 H 0.281162 40 H 0.308075 41 H 0.310234 42 H 0.311399 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.498730 2 C 0.618714 3 C 0.332138 4 C 0.146719 5 C 0.627687 6 C 0.720021 7 C 0.250084 8 C 0.178924 9 C 0.242087 10 C 0.575277 11 N -0.101641 12 N -0.644581 13 N -0.699556 14 N -0.613086 15 N -0.853822 16 O -0.194523 17 O -0.216716 18 O -0.168864 19 O -0.215896 20 O -0.187580 21 O -0.517237 22 O -0.539707 23 O -0.528730 24 O -0.546942 25 O -0.622797 26 P 1.214850 27 P 1.246450 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 12670.9401 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1331 Y= 1.9282 Z= -3.4965 Tot= 4.5270 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H15N5O10P2\MILO\03-Oct-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\ADP_3310\\0,1\C, 0,-2.5547946739,-4.0388740412,-2.0482286031\C,0,-1.2541580216,-1.24009 07761,1.0386606846\C,0,2.6867904121,0.4466084031,-0.5991647016\C,0,-2. 7495345241,-2.2273955763,-0.0979029868\C,0,-3.9112523879,-2.7347885888 ,-0.7155435237\C,0,-1.5320710208,-2.7265416601,-0.568542703\C,0,2.7529 301806,-0.93197305,0.0466910149\C,0,2.9453550514,-2.083542691,-0.96422 65742\C,0,1.4916328168,-2.4973693108,-1.246005425\C,0,0.8753999144,-2. 3321056475,0.1635904406\N,0,-5.1525328817,-2.3509740475,-0.3379575376\ N,0,-3.7851585643,-3.6468615597,-1.7001860013\N,0,-1.3796983838,-3.639 7151851,-1.5454147121\N,0,-2.5568651928,-1.2972320655,0.9051380149\N,0 ,-0.5648437328,-2.0738518022,0.1681756224\O,0,3.6065904575,-3.18651091 88,-0.3721930433\O,0,1.4028617681,-3.7667632142,-1.803967123\O,0,0.562 1983389,6.1244633404,0.8394255406\O,0,-0.7831862015,4.4966061945,-0.50 67248247\O,0,0.7006562012,1.7640077617,2.18351408\O,0,-0.6669177785,4. 2424317118,2.1366746395\O,0,-0.0259863762,1.7775550684,-0.36371343\O,0 ,1.5163479499,-1.1998581121,0.7325074631\O,0,2.4603515457,1.4484562198 ,0.4229665003\O,0,1.3413018309,3.6915629014,0.6468887195\P,0,0.0072556 931,4.6337069107,0.8767462438\P,0,1.0209569861,2.0733927446,0.65408959 44\H,0,-2.5023720612,-4.7765005477,-2.8457151833\H,0,-0.7199978114,-0. 6043985598,1.729259447\H,0,3.6450394963,0.7045767414,-1.058808524\H,0, 1.8929437194,0.5035454954,-1.3482172548\H,0,3.5547393956,-0.9343089929 ,0.7948900528\H,0,3.4530483519,-1.7577694194,-1.8838340389\H,0,1.03967 67965,-1.7212517431,-1.8888412637\H,0,1.0830413886,-3.22757747,0.76247 46291\H,0,-5.9384220766,-2.6465662598,-0.8975417085\H,0,-5.2586345555, -1.5733764342,0.2960689082\H,0,4.5344675997,-2.9435219334,-0.230732320 5\H,0,0.4381978369,-3.9436826196,-1.9190351205\H,0,0.7552080922,6.4324 500409,-0.0625109102\H,0,-0.8371608021,3.5392481946,-0.7525983386\H,0, 0.0951973587,2.4639113031,2.5353224379\\Version=IA64L-G03RevC.02\State =1-A\HF=-2086.3139238\RMSD=9.151e-09\Dipole=0.9428546,0.9302041,-1.190 7734\PG=C01 [X(C10H15N5O10P2)]\\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 2 minutes 31.3 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 20:34:26 2006.