Entering Gaussian System, Link 0=g16 Input=N2NiS4-2.gjf Output=N2NiS4-2.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1806049.pbs-7/Gau-1102816.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1806049.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 1102817. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Feb-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=44237MB %Chk=checkpoint.chk ---------------------------------------------------------------------- # opt freq scf(qc) scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2101,71=1,72=9,74=-72/1,2,3; 4//1; 5/5=2,8=3,38=5,53=9/8; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,70=2105,71=1,72=9,74=-72/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,8=3,38=5,53=9/8; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ WIQLUD ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.65453 -1.77081 -0.53597 S -3.26142 -0.85111 0.36591 S -3.37854 0.93873 -0.59576 S -1.60541 1.87643 -0.11946 N 1.74444 1.54102 -0.34824 N 0.86421 -0.3336 1.68263 N 1.73086 -1.2881 -0.8904 C 1.50707 2.7493 -1.16038 C 1.80416 1.90398 1.08469 C 1.91586 0.67486 1.99358 C -0.19237 -0.31287 2.71676 C 1.413 -1.7049 1.54936 C 2.35694 -1.83041 0.34628 C 1.30702 -2.39394 -1.7696 C 2.63306 -0.38499 -1.63448 C 2.97784 0.86861 -0.82817 H 2.36221 3.45052 -1.07916 H 1.38201 2.45693 -2.21517 H 0.59259 3.25628 -0.82572 H 0.86429 2.4413 1.31376 H 2.64853 2.59467 1.29337 H 2.90758 0.20712 1.90792 H 1.82344 1.00236 3.04402 H 0.21245 -0.61731 3.70162 H -0.60224 0.70747 2.78521 H -1.00196 -0.99657 2.41666 H 0.5468 -2.3748 1.40731 H 1.9424 -2.0101 2.47509 H 3.31039 -1.31659 0.53685 H 2.6112 -2.89629 0.20766 H 0.68813 -3.09836 -1.1931 H 0.70721 -1.99498 -2.6024 H 2.18502 -2.93668 -2.17389 H 2.09657 -0.09046 -2.55584 H 3.56531 -0.90742 -1.93666 H 3.6303 0.62631 0.02308 H 3.56269 1.55198 -1.46929 Ni -0.07829 0.03332 -0.25976 Add virtual bond connecting atoms Ni38 and N6 Dist= 4.14D+00. Add virtual bond connecting atoms Ni38 and N7 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0594 estimate D2E/DX2 ! ! R2 R(1,38) 2.4116 estimate D2E/DX2 ! ! R3 R(2,3) 2.0352 estimate D2E/DX2 ! ! R4 R(3,4) 2.0616 estimate D2E/DX2 ! ! R5 R(4,38) 2.3977 estimate D2E/DX2 ! ! R6 R(5,8) 1.4751 estimate D2E/DX2 ! ! R7 R(5,9) 1.4794 estimate D2E/DX2 ! ! R8 R(5,16) 1.4845 estimate D2E/DX2 ! ! R9 R(6,10) 1.4899 estimate D2E/DX2 ! ! R10 R(6,11) 1.4786 estimate D2E/DX2 ! ! R11 R(6,12) 1.483 estimate D2E/DX2 ! ! R12 R(6,38) 2.1899 estimate D2E/DX2 ! ! R13 R(7,13) 1.4884 estimate D2E/DX2 ! ! R14 R(7,14) 1.475 estimate D2E/DX2 ! ! R15 R(7,15) 1.4776 estimate D2E/DX2 ! ! R16 R(7,38) 2.3274 estimate D2E/DX2 ! ! R17 R(8,17) 1.1089 estimate D2E/DX2 ! ! R18 R(8,18) 1.1017 estimate D2E/DX2 ! ! R19 R(8,19) 1.0979 estimate D2E/DX2 ! ! R20 R(9,10) 1.5327 estimate D2E/DX2 ! ! R21 R(9,20) 1.1066 estimate D2E/DX2 ! ! R22 R(9,21) 1.1107 estimate D2E/DX2 ! ! R23 R(10,22) 1.0998 estimate D2E/DX2 ! ! R24 R(10,23) 1.1042 estimate D2E/DX2 ! ! R25 R(11,24) 1.1075 estimate D2E/DX2 ! ! R26 R(11,25) 1.1017 estimate D2E/DX2 ! ! R27 R(11,26) 1.1013 estimate D2E/DX2 ! ! R28 R(12,13) 1.5343 estimate D2E/DX2 ! ! R29 R(12,27) 1.1042 estimate D2E/DX2 ! ! R30 R(12,28) 1.1092 estimate D2E/DX2 ! ! R31 R(13,29) 1.0997 estimate D2E/DX2 ! ! R32 R(13,30) 1.1045 estimate D2E/DX2 ! ! R33 R(14,31) 1.1007 estimate D2E/DX2 ! ! R34 R(14,32) 1.1011 estimate D2E/DX2 ! ! R35 R(14,33) 1.1086 estimate D2E/DX2 ! ! R36 R(15,16) 1.5299 estimate D2E/DX2 ! ! R37 R(15,34) 1.1061 estimate D2E/DX2 ! ! R38 R(15,35) 1.1106 estimate D2E/DX2 ! ! R39 R(16,36) 1.0996 estimate D2E/DX2 ! ! R40 R(16,37) 1.1046 estimate D2E/DX2 ! ! A1 A(2,1,38) 97.2236 estimate D2E/DX2 ! ! A2 A(1,2,3) 103.3389 estimate D2E/DX2 ! ! A3 A(2,3,4) 103.966 estimate D2E/DX2 ! ! A4 A(3,4,38) 100.6399 estimate D2E/DX2 ! ! A5 A(8,5,9) 109.8043 estimate D2E/DX2 ! ! A6 A(8,5,16) 109.0704 estimate D2E/DX2 ! ! A7 A(9,5,16) 113.0004 estimate D2E/DX2 ! ! A8 A(10,6,11) 110.4229 estimate D2E/DX2 ! ! A9 A(10,6,12) 112.5467 estimate D2E/DX2 ! ! A10 A(10,6,38) 112.0553 estimate D2E/DX2 ! ! A11 A(11,6,12) 109.8916 estimate D2E/DX2 ! ! A12 A(11,6,38) 108.0869 estimate D2E/DX2 ! ! A13 A(12,6,38) 103.561 estimate D2E/DX2 ! ! A14 A(13,7,14) 110.0572 estimate D2E/DX2 ! ! A15 A(13,7,15) 112.5978 estimate D2E/DX2 ! ! A16 A(13,7,38) 107.981 estimate D2E/DX2 ! ! A17 A(14,7,15) 109.4835 estimate D2E/DX2 ! ! A18 A(14,7,38) 111.335 estimate D2E/DX2 ! ! A19 A(15,7,38) 105.311 estimate D2E/DX2 ! ! A20 A(5,8,17) 110.7062 estimate D2E/DX2 ! ! A21 A(5,8,18) 109.1487 estimate D2E/DX2 ! ! A22 A(5,8,19) 110.1495 estimate D2E/DX2 ! ! A23 A(17,8,18) 108.9956 estimate D2E/DX2 ! ! A24 A(17,8,19) 109.1491 estimate D2E/DX2 ! ! A25 A(18,8,19) 108.6535 estimate D2E/DX2 ! ! A26 A(5,9,10) 112.368 estimate D2E/DX2 ! ! A27 A(5,9,20) 106.5797 estimate D2E/DX2 ! ! A28 A(5,9,21) 111.4227 estimate D2E/DX2 ! ! A29 A(10,9,20) 109.1795 estimate D2E/DX2 ! ! A30 A(10,9,21) 109.3822 estimate D2E/DX2 ! ! A31 A(20,9,21) 107.7496 estimate D2E/DX2 ! ! A32 A(6,10,9) 111.5675 estimate D2E/DX2 ! ! A33 A(6,10,22) 109.4124 estimate D2E/DX2 ! ! A34 A(6,10,23) 109.8909 estimate D2E/DX2 ! ! A35 A(9,10,22) 111.1357 estimate D2E/DX2 ! ! A36 A(9,10,23) 108.6736 estimate D2E/DX2 ! ! A37 A(22,10,23) 106.0039 estimate D2E/DX2 ! ! A38 A(6,11,24) 110.9109 estimate D2E/DX2 ! ! A39 A(6,11,25) 108.8012 estimate D2E/DX2 ! ! A40 A(6,11,26) 109.0268 estimate D2E/DX2 ! ! A41 A(24,11,25) 109.5925 estimate D2E/DX2 ! ! A42 A(24,11,26) 109.899 estimate D2E/DX2 ! ! A43 A(25,11,26) 108.5654 estimate D2E/DX2 ! ! A44 A(6,12,13) 111.9474 estimate D2E/DX2 ! ! A45 A(6,12,27) 106.3943 estimate D2E/DX2 ! ! A46 A(6,12,28) 110.8566 estimate D2E/DX2 ! ! A47 A(13,12,27) 109.3973 estimate D2E/DX2 ! ! A48 A(13,12,28) 109.7714 estimate D2E/DX2 ! ! A49 A(27,12,28) 108.3507 estimate D2E/DX2 ! ! A50 A(7,13,12) 111.2782 estimate D2E/DX2 ! ! A51 A(7,13,29) 109.781 estimate D2E/DX2 ! ! A52 A(7,13,30) 110.1306 estimate D2E/DX2 ! ! A53 A(12,13,29) 111.0564 estimate D2E/DX2 ! ! A54 A(12,13,30) 108.6002 estimate D2E/DX2 ! ! A55 A(29,13,30) 105.8459 estimate D2E/DX2 ! ! A56 A(7,14,31) 109.2188 estimate D2E/DX2 ! ! A57 A(7,14,32) 109.6151 estimate D2E/DX2 ! ! A58 A(7,14,33) 110.9075 estimate D2E/DX2 ! ! A59 A(31,14,32) 108.767 estimate D2E/DX2 ! ! A60 A(31,14,33) 108.8457 estimate D2E/DX2 ! ! A61 A(32,14,33) 109.4502 estimate D2E/DX2 ! ! A62 A(7,15,16) 111.9028 estimate D2E/DX2 ! ! A63 A(7,15,34) 106.6222 estimate D2E/DX2 ! ! A64 A(7,15,35) 111.2266 estimate D2E/DX2 ! ! A65 A(16,15,34) 109.2767 estimate D2E/DX2 ! ! A66 A(16,15,35) 109.8585 estimate D2E/DX2 ! ! A67 A(34,15,35) 107.8042 estimate D2E/DX2 ! ! A68 A(5,16,15) 110.7508 estimate D2E/DX2 ! ! A69 A(5,16,36) 110.0311 estimate D2E/DX2 ! ! A70 A(5,16,37) 110.3244 estimate D2E/DX2 ! ! A71 A(15,16,36) 111.1728 estimate D2E/DX2 ! ! A72 A(15,16,37) 108.6855 estimate D2E/DX2 ! ! A73 A(36,16,37) 105.7535 estimate D2E/DX2 ! ! A74 A(1,38,4) 99.5252 estimate D2E/DX2 ! ! A75 A(1,38,6) 104.9244 estimate D2E/DX2 ! ! A76 A(1,38,7) 92.9971 estimate D2E/DX2 ! ! A77 A(4,38,6) 110.5489 estimate D2E/DX2 ! ! A78 A(4,38,7) 161.3318 estimate D2E/DX2 ! ! A79 A(6,38,7) 79.0859 estimate D2E/DX2 ! ! D1 D(38,1,2,3) 51.9323 estimate D2E/DX2 ! ! D2 D(2,1,38,4) -25.0059 estimate D2E/DX2 ! ! D3 D(2,1,38,6) 89.3915 estimate D2E/DX2 ! ! D4 D(2,1,38,7) 168.89 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -63.423 estimate D2E/DX2 ! ! D6 D(2,3,4,38) 40.0954 estimate D2E/DX2 ! ! D7 D(3,4,38,1) -8.1567 estimate D2E/DX2 ! ! D8 D(3,4,38,6) -118.1426 estimate D2E/DX2 ! ! D9 D(3,4,38,7) 123.3166 estimate D2E/DX2 ! ! D10 D(9,5,8,17) 64.6347 estimate D2E/DX2 ! ! D11 D(9,5,8,18) -175.3914 estimate D2E/DX2 ! ! D12 D(9,5,8,19) -56.1783 estimate D2E/DX2 ! ! D13 D(16,5,8,17) -59.6917 estimate D2E/DX2 ! ! D14 D(16,5,8,18) 60.2822 estimate D2E/DX2 ! ! D15 D(16,5,8,19) 179.4953 estimate D2E/DX2 ! ! D16 D(8,5,9,10) 174.5578 estimate D2E/DX2 ! ! D17 D(8,5,9,20) 55.0074 estimate D2E/DX2 ! ! D18 D(8,5,9,21) -62.2832 estimate D2E/DX2 ! ! D19 D(16,5,9,10) -63.4287 estimate D2E/DX2 ! ! D20 D(16,5,9,20) 177.0209 estimate D2E/DX2 ! ! D21 D(16,5,9,21) 59.7303 estimate D2E/DX2 ! ! D22 D(8,5,16,15) -105.0174 estimate D2E/DX2 ! ! D23 D(8,5,16,36) 131.6678 estimate D2E/DX2 ! ! D24 D(8,5,16,37) 15.3591 estimate D2E/DX2 ! ! D25 D(9,5,16,15) 132.5582 estimate D2E/DX2 ! ! D26 D(9,5,16,36) 9.2433 estimate D2E/DX2 ! ! D27 D(9,5,16,37) -107.0654 estimate D2E/DX2 ! ! D28 D(11,6,10,9) -104.8349 estimate D2E/DX2 ! ! D29 D(11,6,10,22) 131.7715 estimate D2E/DX2 ! ! D30 D(11,6,10,23) 15.7715 estimate D2E/DX2 ! ! D31 D(12,6,10,9) 131.9558 estimate D2E/DX2 ! ! D32 D(12,6,10,22) 8.5622 estimate D2E/DX2 ! ! D33 D(12,6,10,23) -107.4377 estimate D2E/DX2 ! ! D34 D(38,6,10,9) 15.7155 estimate D2E/DX2 ! ! D35 D(38,6,10,22) -107.6781 estimate D2E/DX2 ! ! D36 D(38,6,10,23) 136.322 estimate D2E/DX2 ! ! D37 D(10,6,11,24) -64.1212 estimate D2E/DX2 ! ! D38 D(10,6,11,25) 56.495 estimate D2E/DX2 ! ! D39 D(10,6,11,26) 174.7356 estimate D2E/DX2 ! ! D40 D(12,6,11,24) 60.618 estimate D2E/DX2 ! ! D41 D(12,6,11,25) -178.7658 estimate D2E/DX2 ! ! D42 D(12,6,11,26) -60.5252 estimate D2E/DX2 ! ! D43 D(38,6,11,24) 172.9822 estimate D2E/DX2 ! ! D44 D(38,6,11,25) -66.4016 estimate D2E/DX2 ! ! D45 D(38,6,11,26) 51.839 estimate D2E/DX2 ! ! D46 D(10,6,12,13) -65.2563 estimate D2E/DX2 ! ! D47 D(10,6,12,27) 175.285 estimate D2E/DX2 ! ! D48 D(10,6,12,28) 57.6862 estimate D2E/DX2 ! ! D49 D(11,6,12,13) 171.2382 estimate D2E/DX2 ! ! D50 D(11,6,12,27) 51.7796 estimate D2E/DX2 ! ! D51 D(11,6,12,28) -65.8193 estimate D2E/DX2 ! ! D52 D(38,6,12,13) 55.9673 estimate D2E/DX2 ! ! D53 D(38,6,12,27) -63.4914 estimate D2E/DX2 ! ! D54 D(38,6,12,28) 178.9098 estimate D2E/DX2 ! ! D55 D(10,6,38,1) 177.8995 estimate D2E/DX2 ! ! D56 D(10,6,38,4) -75.6726 estimate D2E/DX2 ! ! D57 D(10,6,38,7) 87.6867 estimate D2E/DX2 ! ! D58 D(11,6,38,1) -60.2038 estimate D2E/DX2 ! ! D59 D(11,6,38,4) 46.2241 estimate D2E/DX2 ! ! D60 D(11,6,38,7) -150.4166 estimate D2E/DX2 ! ! D61 D(12,6,38,1) 56.3456 estimate D2E/DX2 ! ! D62 D(12,6,38,4) 162.7735 estimate D2E/DX2 ! ! D63 D(12,6,38,7) -33.8672 estimate D2E/DX2 ! ! D64 D(14,7,13,12) -105.063 estimate D2E/DX2 ! ! D65 D(14,7,13,29) 131.5829 estimate D2E/DX2 ! ! D66 D(14,7,13,30) 15.4227 estimate D2E/DX2 ! ! D67 D(15,7,13,12) 132.4875 estimate D2E/DX2 ! ! D68 D(15,7,13,29) 9.1333 estimate D2E/DX2 ! ! D69 D(15,7,13,30) -107.0269 estimate D2E/DX2 ! ! D70 D(38,7,13,12) 16.652 estimate D2E/DX2 ! ! D71 D(38,7,13,29) -106.7022 estimate D2E/DX2 ! ! D72 D(38,7,13,30) 137.1376 estimate D2E/DX2 ! ! D73 D(13,7,14,31) 52.1121 estimate D2E/DX2 ! ! D74 D(13,7,14,32) 171.1859 estimate D2E/DX2 ! ! D75 D(13,7,14,33) -67.8461 estimate D2E/DX2 ! ! D76 D(15,7,14,31) 176.3817 estimate D2E/DX2 ! ! D77 D(15,7,14,32) -64.5445 estimate D2E/DX2 ! ! D78 D(15,7,14,33) 56.4235 estimate D2E/DX2 ! ! D79 D(38,7,14,31) -67.5851 estimate D2E/DX2 ! ! D80 D(38,7,14,32) 51.4887 estimate D2E/DX2 ! ! D81 D(38,7,14,33) 172.4568 estimate D2E/DX2 ! ! D82 D(13,7,15,16) -63.8529 estimate D2E/DX2 ! ! D83 D(13,7,15,34) 176.7172 estimate D2E/DX2 ! ! D84 D(13,7,15,35) 59.441 estimate D2E/DX2 ! ! D85 D(14,7,15,16) 173.3752 estimate D2E/DX2 ! ! D86 D(14,7,15,34) 53.9453 estimate D2E/DX2 ! ! D87 D(14,7,15,35) -63.3309 estimate D2E/DX2 ! ! D88 D(38,7,15,16) 53.5747 estimate D2E/DX2 ! ! D89 D(38,7,15,34) -65.8552 estimate D2E/DX2 ! ! D90 D(38,7,15,35) 176.8687 estimate D2E/DX2 ! ! D91 D(13,7,38,1) -94.9147 estimate D2E/DX2 ! ! D92 D(13,7,38,4) 132.8122 estimate D2E/DX2 ! ! D93 D(13,7,38,6) 9.7138 estimate D2E/DX2 ! ! D94 D(14,7,38,1) 26.0068 estimate D2E/DX2 ! ! D95 D(14,7,38,4) -106.2663 estimate D2E/DX2 ! ! D96 D(14,7,38,6) 130.6353 estimate D2E/DX2 ! ! D97 D(15,7,38,1) 144.5737 estimate D2E/DX2 ! ! D98 D(15,7,38,4) 12.3005 estimate D2E/DX2 ! ! D99 D(15,7,38,6) -110.7978 estimate D2E/DX2 ! ! D100 D(5,9,10,6) -51.3942 estimate D2E/DX2 ! ! D101 D(5,9,10,22) 71.0154 estimate D2E/DX2 ! ! D102 D(5,9,10,23) -172.7105 estimate D2E/DX2 ! ! D103 D(20,9,10,6) 66.6296 estimate D2E/DX2 ! ! D104 D(20,9,10,22) -170.9608 estimate D2E/DX2 ! ! D105 D(20,9,10,23) -54.6867 estimate D2E/DX2 ! ! D106 D(21,9,10,6) -175.6902 estimate D2E/DX2 ! ! D107 D(21,9,10,22) -53.2806 estimate D2E/DX2 ! ! D108 D(21,9,10,23) 62.9935 estimate D2E/DX2 ! ! D109 D(6,12,13,7) -50.1758 estimate D2E/DX2 ! ! D110 D(6,12,13,29) 72.4469 estimate D2E/DX2 ! ! D111 D(6,12,13,30) -171.559 estimate D2E/DX2 ! ! D112 D(27,12,13,7) 67.5016 estimate D2E/DX2 ! ! D113 D(27,12,13,29) -169.8756 estimate D2E/DX2 ! ! D114 D(27,12,13,30) -53.8815 estimate D2E/DX2 ! ! D115 D(28,12,13,7) -173.7311 estimate D2E/DX2 ! ! D116 D(28,12,13,29) -51.1083 estimate D2E/DX2 ! ! D117 D(28,12,13,30) 64.8857 estimate D2E/DX2 ! ! D118 D(7,15,16,5) -52.7279 estimate D2E/DX2 ! ! D119 D(7,15,16,36) 69.9257 estimate D2E/DX2 ! ! D120 D(7,15,16,37) -174.0758 estimate D2E/DX2 ! ! D121 D(34,15,16,5) 65.1275 estimate D2E/DX2 ! ! D122 D(34,15,16,36) -172.219 estimate D2E/DX2 ! ! D123 D(34,15,16,37) -56.2205 estimate D2E/DX2 ! ! D124 D(35,15,16,5) -176.7912 estimate D2E/DX2 ! ! D125 D(35,15,16,36) -54.1377 estimate D2E/DX2 ! ! D126 D(35,15,16,37) 61.8609 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 228 maximum allowed number of steps= 228. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.654534 -1.770806 -0.535972 2 16 0 -3.261419 -0.851114 0.365907 3 16 0 -3.378538 0.938730 -0.595761 4 16 0 -1.605407 1.876434 -0.119457 5 7 0 1.744442 1.541021 -0.348238 6 7 0 0.864209 -0.333600 1.682625 7 7 0 1.730857 -1.288097 -0.890397 8 6 0 1.507074 2.749303 -1.160377 9 6 0 1.804156 1.903982 1.084692 10 6 0 1.915862 0.674862 1.993575 11 6 0 -0.192366 -0.312872 2.716757 12 6 0 1.413000 -1.704900 1.549358 13 6 0 2.356939 -1.830410 0.346277 14 6 0 1.307015 -2.393944 -1.769597 15 6 0 2.633064 -0.384987 -1.634477 16 6 0 2.977842 0.868608 -0.828174 17 1 0 2.362214 3.450523 -1.079161 18 1 0 1.382009 2.456933 -2.215166 19 1 0 0.592592 3.256276 -0.825719 20 1 0 0.864285 2.441297 1.313758 21 1 0 2.648528 2.594671 1.293370 22 1 0 2.907581 0.207118 1.907920 23 1 0 1.823437 1.002357 3.044019 24 1 0 0.212448 -0.617313 3.701620 25 1 0 -0.602240 0.707470 2.785206 26 1 0 -1.001961 -0.996574 2.416658 27 1 0 0.546798 -2.374795 1.407314 28 1 0 1.942396 -2.010100 2.475091 29 1 0 3.310394 -1.316589 0.536847 30 1 0 2.611195 -2.896292 0.207661 31 1 0 0.688129 -3.098360 -1.193095 32 1 0 0.707206 -1.994975 -2.602401 33 1 0 2.185025 -2.936679 -2.173893 34 1 0 2.096568 -0.090458 -2.555837 35 1 0 3.565314 -0.907421 -1.936658 36 1 0 3.630296 0.626307 0.023083 37 1 0 3.562692 1.551982 -1.469291 38 28 0 -0.078287 0.033320 -0.259764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.059441 0.000000 3 S 3.212063 2.035206 0.000000 4 S 3.671275 3.227611 2.061589 0.000000 5 N 4.749366 5.593832 5.164199 3.374364 0.000000 6 N 3.651274 4.361465 4.981041 3.772367 2.900589 7 N 3.437950 5.166437 5.581352 4.662538 2.880630 8 C 5.551309 6.166934 5.240818 3.396020 1.475079 9 C 5.300298 5.810960 5.533168 3.616055 1.479390 10 C 5.012747 5.637565 5.899573 4.278787 2.502739 11 C 3.852759 3.903241 4.763504 3.851474 4.072142 12 C 3.709813 4.896907 5.877853 4.972090 3.774484 13 C 4.107777 5.703100 6.438266 5.445896 3.496291 14 C 3.268165 5.273641 5.868476 5.425983 4.206608 15 C 4.637963 6.242094 6.242637 5.037256 2.480638 16 C 5.339550 6.581159 6.361014 4.745963 1.484504 17 H 6.609962 7.226171 6.284824 4.375020 2.135905 18 H 5.469375 6.258317 5.252639 3.695082 2.110846 19 H 5.514080 5.757085 4.603670 2.689604 2.120577 20 H 5.244784 5.362819 4.889327 2.910765 2.085043 21 H 6.396892 6.903702 6.529662 4.539593 2.149983 22 H 5.540549 6.446256 6.805804 5.221488 2.867479 23 H 5.709908 6.038493 6.349220 4.746426 3.435667 24 H 4.772144 4.821763 5.812395 4.911619 4.838053 25 H 4.275441 3.918345 4.380896 3.287839 4.002524 26 H 3.121428 3.054814 4.297463 3.879459 4.650459 27 H 2.997837 4.231861 5.513621 5.003595 4.455326 28 H 4.696985 5.733376 6.814548 5.867174 4.541017 29 H 5.099781 6.590494 7.149201 5.898409 3.376613 30 H 4.473942 6.220562 7.157498 6.376963 4.555220 31 H 2.771693 4.804116 5.761309 5.582256 4.832539 32 H 3.146140 5.086183 5.415398 5.147912 4.319766 33 H 4.334081 6.361126 6.961503 6.461744 4.855608 34 H 4.579759 6.150058 5.905752 4.848632 2.767528 35 H 5.473040 7.204808 7.309128 6.147229 3.439989 36 H 5.829933 7.056631 7.043034 5.384768 2.128621 37 H 6.255514 7.464001 7.022806 5.351315 2.136098 38 Ni 2.411580 3.362442 3.438651 2.397676 2.367136 6 7 8 9 10 6 N 0.000000 7 N 2.877948 0.000000 8 C 4.242667 4.052600 0.000000 9 C 2.499559 3.754426 2.417263 0.000000 10 C 1.489852 3.493527 3.797081 1.532737 0.000000 11 C 1.478584 4.202548 5.224670 3.400614 2.437875 12 C 1.483036 2.495428 5.214541 3.659638 2.472542 13 C 2.500902 1.488437 4.895513 3.846623 3.030599 14 C 4.044618 1.474969 5.183065 5.183270 4.893846 15 C 3.759608 1.477579 3.363985 3.649705 3.847131 16 C 3.495263 2.492031 2.410504 2.471557 3.021193 17 H 4.918442 4.784220 1.108860 2.717624 4.164761 18 H 4.821614 3.987726 1.101681 3.372392 4.601552 19 H 4.387798 4.685206 1.097859 2.635575 4.045140 20 H 2.799306 4.417876 2.574760 1.106588 2.165239 21 H 3.451099 4.548279 2.710665 1.110658 2.170888 22 H 2.125677 3.383922 4.223573 2.185085 1.099831 23 H 2.135016 4.553502 4.563864 2.156910 1.104187 24 H 2.140473 4.882841 6.053856 3.967212 2.736559 25 H 2.109499 4.789122 4.917918 3.180272 2.639807 26 H 2.112091 4.299988 5.755174 4.249900 3.389158 27 H 2.083992 2.803994 5.811329 4.471350 3.393884 28 H 2.145027 3.448557 6.004836 4.156003 2.727926 29 H 2.874525 2.129031 4.760673 3.597355 2.834194 30 H 3.434366 2.137058 5.912982 4.946021 4.052915 31 H 3.993077 2.110914 5.904820 5.608677 5.089145 32 H 4.598507 2.116246 5.022688 5.477209 5.450860 33 H 4.836663 2.138096 5.815258 5.847686 5.521183 34 H 4.420677 2.083692 3.218548 4.161340 4.616873 35 H 4.552411 2.145882 4.267387 4.487117 4.546542 36 H 3.365522 2.847325 3.227346 2.468654 2.612371 37 H 4.557610 3.428817 2.398869 3.120766 3.933552 38 Ni 2.189932 2.327411 3.271244 2.974984 3.076645 11 12 13 14 15 11 C 0.000000 12 C 2.424410 0.000000 13 C 3.797506 1.534333 0.000000 14 C 5.167821 3.391383 2.428340 0.000000 15 C 5.188593 3.656164 2.467565 2.410928 0.000000 16 C 4.900270 3.837230 3.008248 3.784466 1.529868 17 H 5.924358 5.864171 5.469932 5.978958 3.884955 18 H 5.871485 5.611903 5.088496 4.871875 3.158931 19 H 5.089608 5.561234 5.510070 5.772893 4.251636 20 H 3.266552 4.188979 4.627258 5.751751 4.450680 21 H 4.307031 4.480889 4.534683 6.005639 4.177426 22 H 3.245655 2.453192 2.625539 4.780321 3.602017 23 H 2.429072 3.119569 3.948038 5.913751 4.946569 24 H 1.107481 2.693771 4.162784 5.855656 5.864068 25 H 1.101717 3.377579 4.598473 5.831831 5.585181 26 H 1.101341 2.661949 4.032861 4.980838 5.477147 27 H 2.551966 1.104193 2.167663 3.266659 4.190982 28 H 2.737918 1.109229 2.176231 4.309109 4.472870 29 H 4.246031 2.185422 1.099730 3.239430 2.457907 30 H 4.563943 2.157600 1.104520 2.421320 3.114579 31 H 4.880692 3.160414 2.600440 1.100716 3.367489 32 H 5.650853 4.221302 3.382810 1.101140 2.690328 33 H 6.037782 3.996986 2.757652 1.108566 2.646288 34 H 5.752298 4.463890 3.393743 2.558831 1.106110 35 H 6.010650 4.173816 2.742968 2.708796 1.110559 36 H 4.769767 3.560961 2.785920 4.211087 2.182818 37 H 5.924621 4.933629 4.023767 4.555063 2.154842 38 Ni 2.998756 2.918607 3.125876 3.176518 3.068589 16 17 18 19 20 16 C 0.000000 17 H 2.666135 0.000000 18 H 2.644467 1.799592 0.000000 19 H 3.374964 1.798201 1.786810 0.000000 20 H 3.395342 2.998064 3.566733 2.305509 0.000000 21 H 2.754758 2.538378 3.732676 3.025745 1.790939 22 H 2.815798 4.442944 4.938509 4.704181 3.085392 23 H 4.042823 4.825392 5.474457 4.644352 2.446288 24 H 5.511297 6.635107 6.769580 5.970427 3.934701 25 H 5.089152 5.589782 5.656994 4.578517 2.705921 26 H 5.463211 6.581420 6.250105 5.580532 4.064261 27 H 4.628936 6.588826 6.096354 6.057846 4.827452 28 H 4.502296 6.528963 6.501302 6.360191 4.725035 29 H 2.597876 5.122098 5.052892 5.491277 4.550686 30 H 3.921971 6.480738 6.003166 6.557189 5.724072 31 H 4.594865 6.760430 5.690991 6.365963 6.083021 32 H 4.062484 5.891754 4.519380 5.544851 5.919585 33 H 4.113360 6.482760 5.453218 6.534991 6.544516 34 H 2.163624 3.845736 2.667555 4.056585 4.785611 35 H 2.174428 4.601568 4.020356 5.235230 5.392094 36 H 1.099566 3.286209 3.662751 4.106683 3.551176 37 H 1.104573 2.279870 2.476014 3.484293 3.977140 38 Ni 3.218807 4.278403 3.439471 3.340334 3.027006 21 22 23 24 25 21 H 0.000000 22 H 2.478949 0.000000 23 H 2.506195 1.760254 0.000000 24 H 4.695849 3.340777 2.377195 0.000000 25 H 4.044081 3.652236 2.457204 1.805154 0.000000 26 H 5.242603 4.122161 3.517411 1.808247 1.788678 27 H 5.396837 3.534145 3.964059 2.909360 3.566403 28 H 4.806142 2.483812 3.068017 2.537114 3.735844 29 H 4.038360 2.088967 3.724844 4.483530 4.945770 30 H 5.597395 3.551039 4.885177 4.812014 5.473299 31 H 6.514313 5.046627 6.004826 5.508185 5.654757 32 H 6.325394 5.480316 6.489378 6.471740 6.167995 33 H 6.544660 5.202571 6.547775 6.617565 6.755837 34 H 4.725566 4.546583 5.712025 6.556161 6.037135 35 H 4.851621 4.056549 5.611464 6.566281 6.501721 36 H 2.540070 2.061710 3.540086 5.172998 5.054728 37 H 3.091147 3.693695 4.867963 6.532097 6.013369 38 Ni 4.050712 3.693842 3.933264 4.024974 3.162412 26 27 28 29 30 26 H 0.000000 27 H 2.305845 0.000000 28 H 3.114464 1.794671 0.000000 29 H 4.715136 3.084635 2.471673 0.000000 30 H 4.641497 2.443944 2.524652 1.758609 0.000000 31 H 4.506021 2.702896 4.026547 3.611604 2.387704 32 H 5.395277 4.030857 5.225595 4.134208 3.511979 33 H 5.915577 3.978008 4.746627 3.352500 2.419721 34 H 5.928544 4.829757 5.386931 3.541393 3.971708 35 H 6.310254 4.737803 4.828384 2.520046 3.076370 36 H 5.460838 4.520030 3.976429 2.034978 3.671694 37 H 6.513969 5.726260 5.556252 3.509550 4.848160 38 Ni 3.012821 2.994812 3.967135 3.733631 4.004301 31 32 33 34 35 31 H 0.000000 32 H 1.789963 0.000000 33 H 1.796887 1.803989 0.000000 34 H 3.590020 2.357897 2.873096 0.000000 35 H 3.692058 3.129660 2.465637 1.791096 0.000000 36 H 4.899855 4.723213 4.428361 3.084948 2.489403 37 H 5.474037 4.692403 4.747895 2.455140 2.503418 38 Ni 3.356474 3.196706 4.196113 3.165007 4.119805 36 37 38 36 H 0.000000 37 H 1.757448 0.000000 38 Ni 3.766328 4.126260 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.655391 -1.770429 -0.538736 2 16 0 -3.262263 -0.850715 0.363143 3 16 0 -3.379358 0.939130 -0.598525 4 16 0 -1.606214 1.876810 -0.122221 5 7 0 1.743630 1.541352 -0.351002 6 7 0 0.863372 -0.333257 1.679861 7 7 0 1.730007 -1.287766 -0.893161 8 6 0 1.506278 2.749637 -1.163141 9 6 0 1.803349 1.904312 1.081928 10 6 0 1.915038 0.675191 1.990811 11 6 0 -0.193203 -0.312515 2.713993 12 6 0 1.412144 -1.704565 1.546594 13 6 0 2.356081 -1.830087 0.343513 14 6 0 1.306150 -2.393607 -1.772361 15 6 0 2.632226 -0.384668 -1.637241 16 6 0 2.977021 0.868922 -0.830938 17 1 0 2.361428 3.450846 -1.081925 18 1 0 1.381209 2.457269 -2.217930 19 1 0 0.591803 3.256622 -0.828483 20 1 0 0.863485 2.441640 1.310994 21 1 0 2.647730 2.594990 1.290606 22 1 0 2.906751 0.207433 1.905156 23 1 0 1.822618 1.002687 3.041255 24 1 0 0.211607 -0.616961 3.698856 25 1 0 -0.603063 0.707833 2.782442 26 1 0 -1.002807 -0.996206 2.413894 27 1 0 0.545933 -2.374448 1.404550 28 1 0 1.941536 -2.009772 2.472327 29 1 0 3.309543 -1.316279 0.534083 30 1 0 2.610323 -2.895973 0.204897 31 1 0 0.687254 -3.098015 -1.195859 32 1 0 0.706346 -1.994630 -2.605165 33 1 0 2.184152 -2.936354 -2.176657 34 1 0 2.095734 -0.090132 -2.558601 35 1 0 3.564469 -0.907115 -1.939422 36 1 0 3.629472 0.626612 0.020319 37 1 0 3.561880 1.552288 -1.472055 38 28 0 -0.079119 0.033676 -0.262528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4397506 0.2632783 0.2310908 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2628.7215487928 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 50716 LenP2D= 105007. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 5.49D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 19431075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 299. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2458 1066. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 299. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1658 401. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 2.93D-02 DF= -4.00D-03 DXR= 8.90D-02 DFR= 7.99D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 4.38D-02 DF= -1.55D-05 DXR= 8.05D-02 DFR= 6.52D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=3.10D-04 Max=8.14D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.33D-04 Max=1.31D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-03 Max=3.45D-01 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.71D-03 Max=3.92D-01 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.01D-03 Max=1.36D-01 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.57D-04 Max=1.16D-01 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.65D-04 Max=7.12D-02 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.25D-04 Max=6.41D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.88D-05 Max=7.80D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.36D-05 Max=3.71D-03 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.05D-05 Max=2.05D-03 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-05 Max=4.94D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.83D-06 Max=3.38D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.83D-06 Max=4.31D-04 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.11D-06 Max=2.77D-04 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.91D-06 Max=1.06D-04 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.88D-07 Max=3.28D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.73D-07 Max=1.76D-05 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.39D-07 Max=1.60D-05 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.09D-07 Max=3.30D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.84D-08 Max=1.74D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.67D-08 Max=5.48D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 0 RMS=9.15D-09 Max=3.59D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 22 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.85D-02 DF= -2.51D-08 DXR= 1.89D-02 DFR= 3.61D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.27D-05 Max=3.39D-03 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.05D-05 Max=6.70D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.56D-05 Max=1.36D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.27D-05 Max=3.98D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.10D-05 Max=4.60D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.35D-05 Max=3.75D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.52D-05 Max=1.54D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.87D-06 Max=5.03D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.41D-06 Max=1.26D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.50D-07 Max=6.47D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.49D-07 Max=2.81D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.97D-07 Max=1.89D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=1.49D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.59D-08 Max=5.61D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.25D-08 Max=2.79D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.40D-08 Max=8.39D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.12D-09 Max=2.97D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.78D-09 Max=1.21D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.62D-09 Max=6.56D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 0 RMS=6.14D-10 Max=2.90D-08 NDo= 1 Linear equations converged to 4.499D-09 4.499D-08 after 22 iterations. Minimum is close to point 2 DX= 1.78D-03 DF= -4.55D-13 DXR= 1.77D-03 DFR= 5.24D-06 which will be used. Error on total polarization charges = 0.02184 SCF Done: E(RMN15L) = -3620.49448432 a.u. after 17 cycles Convg = 0.5997D-06 82 Fock formations. S**2 = 0.0000 -V/T = 2.0032 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -299.32542 -88.61469 -88.61049 -88.57879 -88.56900 Alpha occ. eigenvalues -- -35.51446 -31.10746 -31.09735 -31.06864 -14.31652 Alpha occ. eigenvalues -- -14.31171 -14.29093 -10.18745 -10.18655 -10.18426 Alpha occ. eigenvalues -- -10.18331 -10.18047 -10.17869 -10.17175 -10.17115 Alpha occ. eigenvalues -- -10.16253 -7.94742 -7.94340 -7.91292 -7.90357 Alpha occ. eigenvalues -- -5.88859 -5.88463 -5.88375 -5.87988 -5.87574 Alpha occ. eigenvalues -- -5.87144 -5.85441 -5.84741 -5.84548 -5.84261 Alpha occ. eigenvalues -- -5.83762 -5.83317 -3.97748 -2.59967 -2.58490 Alpha occ. eigenvalues -- -2.54099 -0.98083 -0.95591 -0.94547 -0.79552 Alpha occ. eigenvalues -- -0.77477 -0.77092 -0.74690 -0.70687 -0.68392 Alpha occ. eigenvalues -- -0.67944 -0.64798 -0.63630 -0.61725 -0.57654 Alpha occ. eigenvalues -- -0.57339 -0.52643 -0.50937 -0.49578 -0.47896 Alpha occ. eigenvalues -- -0.47529 -0.46706 -0.46480 -0.43528 -0.43240 Alpha occ. eigenvalues -- -0.43037 -0.40157 -0.39688 -0.39566 -0.38639 Alpha occ. eigenvalues -- -0.37887 -0.37863 -0.36148 -0.35774 -0.35194 Alpha occ. eigenvalues -- -0.34938 -0.34398 -0.34181 -0.33994 -0.32598 Alpha occ. eigenvalues -- -0.32461 -0.29133 -0.28600 -0.26988 -0.26701 Alpha occ. eigenvalues -- -0.25790 -0.25089 -0.22609 -0.21589 -0.20111 Alpha occ. eigenvalues -- -0.18941 -0.18007 -0.16222 -0.14008 Alpha virt. eigenvalues -- -0.14547 -0.03301 -0.02775 -0.00904 0.00326 Alpha virt. eigenvalues -- 0.02448 0.03082 0.03869 0.04007 0.05551 Alpha virt. eigenvalues -- 0.06164 0.06457 0.07195 0.08016 0.08448 Alpha virt. eigenvalues -- 0.08479 0.09365 0.09452 0.09737 0.10180 Alpha virt. eigenvalues -- 0.10477 0.10704 0.11040 0.11215 0.11982 Alpha virt. eigenvalues -- 0.12535 0.13110 0.13689 0.14046 0.14633 Alpha virt. eigenvalues -- 0.15256 0.15539 0.16091 0.16363 0.16966 Alpha virt. eigenvalues -- 0.17931 0.18175 0.18783 0.19218 0.19862 Alpha virt. eigenvalues -- 0.20456 0.21653 0.21797 0.22365 0.22785 Alpha virt. eigenvalues -- 0.23076 0.23671 0.24006 0.24284 0.25627 Alpha virt. eigenvalues -- 0.25861 0.26050 0.26416 0.27760 0.27904 Alpha virt. eigenvalues -- 0.28931 0.29300 0.29531 0.29958 0.30273 Alpha virt. eigenvalues -- 0.31112 0.31796 0.31946 0.32243 0.33068 Alpha virt. eigenvalues -- 0.33361 0.33954 0.34208 0.34773 0.35721 Alpha virt. eigenvalues -- 0.35843 0.36949 0.37133 0.37516 0.38088 Alpha virt. eigenvalues -- 0.38776 0.38969 0.39579 0.39863 0.40734 Alpha virt. eigenvalues -- 0.40818 0.41416 0.41548 0.42144 0.42520 Alpha virt. eigenvalues -- 0.42727 0.43086 0.43134 0.43646 0.44500 Alpha virt. eigenvalues -- 0.44689 0.45060 0.45309 0.45425 0.46045 Alpha virt. eigenvalues -- 0.46365 0.46740 0.47170 0.47622 0.48049 Alpha virt. eigenvalues -- 0.48900 0.49198 0.49663 0.50037 0.50317 Alpha virt. eigenvalues -- 0.50706 0.50951 0.51345 0.52077 0.52496 Alpha virt. eigenvalues -- 0.53266 0.53747 0.54490 0.55561 0.56206 Alpha virt. eigenvalues -- 0.56502 0.57259 0.58444 0.58510 0.59654 Alpha virt. eigenvalues -- 0.60979 0.61770 0.61885 0.63742 0.64152 Alpha virt. eigenvalues -- 0.64595 0.64828 0.65758 0.66413 0.67328 Alpha virt. eigenvalues -- 0.67841 0.68304 0.68718 0.69729 0.71614 Alpha virt. eigenvalues -- 0.71802 0.73031 0.73959 0.75010 0.75719 Alpha virt. eigenvalues -- 0.76572 0.77302 0.77343 0.78853 0.79536 Alpha virt. eigenvalues -- 0.81626 0.81791 0.81939 0.83404 0.83816 Alpha virt. eigenvalues -- 0.84632 0.84769 0.86013 0.87939 0.88256 Alpha virt. eigenvalues -- 0.88915 0.89255 0.90383 0.91134 0.92255 Alpha virt. eigenvalues -- 0.92394 0.93254 0.93446 0.94496 0.95749 Alpha virt. eigenvalues -- 0.96518 0.97146 0.98077 0.99168 0.99454 Alpha virt. eigenvalues -- 1.00531 1.01110 1.01991 1.02775 1.03252 Alpha virt. eigenvalues -- 1.04368 1.05315 1.05733 1.06365 1.07385 Alpha virt. eigenvalues -- 1.08042 1.08206 1.08969 1.09402 1.10404 Alpha virt. eigenvalues -- 1.10645 1.11333 1.11562 1.12232 1.12965 Alpha virt. eigenvalues -- 1.13958 1.14951 1.15151 1.16273 1.17387 Alpha virt. eigenvalues -- 1.18329 1.19420 1.19602 1.20448 1.21070 Alpha virt. eigenvalues -- 1.22075 1.22448 1.23235 1.23429 1.23455 Alpha virt. eigenvalues -- 1.24010 1.24513 1.25487 1.27655 1.27669 Alpha virt. eigenvalues -- 1.28187 1.28550 1.29365 1.31144 1.31485 Alpha virt. eigenvalues -- 1.32586 1.33107 1.33719 1.34701 1.35581 Alpha virt. eigenvalues -- 1.37120 1.37327 1.37978 1.39301 1.39643 Alpha virt. eigenvalues -- 1.41815 1.42158 1.43182 1.43631 1.44640 Alpha virt. eigenvalues -- 1.45025 1.45632 1.46050 1.47379 1.47567 Alpha virt. eigenvalues -- 1.47897 1.48752 1.49613 1.49984 1.50219 Alpha virt. eigenvalues -- 1.50486 1.50758 1.51729 1.52287 1.52927 Alpha virt. eigenvalues -- 1.53206 1.53988 1.54587 1.55455 1.55681 Alpha virt. eigenvalues -- 1.56797 1.57281 1.58427 1.58597 1.59328 Alpha virt. eigenvalues -- 1.60080 1.60452 1.60959 1.61016 1.61814 Alpha virt. eigenvalues -- 1.62354 1.63391 1.63820 1.63870 1.64456 Alpha virt. eigenvalues -- 1.65565 1.65826 1.66710 1.66991 1.67798 Alpha virt. eigenvalues -- 1.68517 1.69143 1.69217 1.70313 1.70805 Alpha virt. eigenvalues -- 1.71521 1.71904 1.72834 1.72939 1.73551 Alpha virt. eigenvalues -- 1.73801 1.74657 1.75588 1.76508 1.76922 Alpha virt. eigenvalues -- 1.77187 1.78055 1.78239 1.79768 1.80348 Alpha virt. eigenvalues -- 1.81018 1.81622 1.81873 1.82617 1.83195 Alpha virt. eigenvalues -- 1.84149 1.85432 1.85696 1.86626 1.87309 Alpha virt. eigenvalues -- 1.87936 1.88669 1.89694 1.90178 1.90867 Alpha virt. eigenvalues -- 1.91305 1.92241 1.93419 1.94294 1.94883 Alpha virt. eigenvalues -- 1.95617 1.96931 1.97502 1.97897 1.99075 Alpha virt. eigenvalues -- 1.99336 2.00127 2.01286 2.02065 2.02644 Alpha virt. eigenvalues -- 2.03234 2.04247 2.04707 2.05166 2.05457 Alpha virt. eigenvalues -- 2.07182 2.07969 2.09299 2.10805 2.11135 Alpha virt. eigenvalues -- 2.12562 2.13631 2.14002 2.16361 2.18059 Alpha virt. eigenvalues -- 2.19003 2.20566 2.21445 2.22491 2.23759 Alpha virt. eigenvalues -- 2.24351 2.25948 2.26786 2.27006 2.28577 Alpha virt. eigenvalues -- 2.29604 2.30151 2.31174 2.33446 2.33880 Alpha virt. eigenvalues -- 2.36764 2.37169 2.37647 2.40116 2.41144 Alpha virt. eigenvalues -- 2.42562 2.44580 2.45321 2.47622 2.48378 Alpha virt. eigenvalues -- 2.49132 2.49449 2.50937 2.53915 2.54820 Alpha virt. eigenvalues -- 2.55599 2.58152 2.58409 2.60715 2.61246 Alpha virt. eigenvalues -- 2.62240 2.63575 2.65854 2.67710 2.69576 Alpha virt. eigenvalues -- 2.69827 2.70109 2.70954 2.72110 2.72889 Alpha virt. eigenvalues -- 2.73968 2.74509 2.75229 2.75353 2.77451 Alpha virt. eigenvalues -- 2.78457 2.79315 2.79990 2.80406 2.81407 Alpha virt. eigenvalues -- 2.82354 2.83775 2.85468 2.86032 2.86432 Alpha virt. eigenvalues -- 2.89532 2.90174 2.90642 2.91264 2.92347 Alpha virt. eigenvalues -- 2.93513 2.93724 2.96307 2.96809 2.97087 Alpha virt. eigenvalues -- 2.98166 2.98893 3.00694 3.02598 3.03209 Alpha virt. eigenvalues -- 3.03885 3.04695 3.06578 3.07184 3.08728 Alpha virt. eigenvalues -- 3.09169 3.09360 3.10114 3.11261 3.11986 Alpha virt. eigenvalues -- 3.12948 3.13847 3.14234 3.15543 3.16553 Alpha virt. eigenvalues -- 3.17737 3.18075 3.19450 3.20078 3.21753 Alpha virt. eigenvalues -- 3.22189 3.22842 3.23081 3.24089 3.24397 Alpha virt. eigenvalues -- 3.25916 3.26508 3.27386 3.28530 3.29042 Alpha virt. eigenvalues -- 3.29581 3.30500 3.30981 3.31427 3.32106 Alpha virt. eigenvalues -- 3.32449 3.33055 3.34162 3.34738 3.35361 Alpha virt. eigenvalues -- 3.36204 3.36712 3.37185 3.37349 3.39027 Alpha virt. eigenvalues -- 3.39288 3.40727 3.42263 3.42792 3.43753 Alpha virt. eigenvalues -- 3.44011 3.44879 3.46803 3.47223 3.47882 Alpha virt. eigenvalues -- 3.48733 3.50078 3.50867 3.52804 3.53663 Alpha virt. eigenvalues -- 3.54538 3.55920 3.56651 3.57155 3.57306 Alpha virt. eigenvalues -- 3.58554 3.59202 3.61549 3.62961 3.63617 Alpha virt. eigenvalues -- 3.63803 3.64581 3.65624 3.67299 3.68047 Alpha virt. eigenvalues -- 3.68586 3.69169 3.70020 3.70346 3.71501 Alpha virt. eigenvalues -- 3.72802 3.73548 3.74637 3.74731 3.75482 Alpha virt. eigenvalues -- 3.76115 3.77915 3.78920 3.79438 3.79728 Alpha virt. eigenvalues -- 3.80456 3.81460 3.82461 3.82688 3.84013 Alpha virt. eigenvalues -- 3.84262 3.85222 3.85574 3.86110 3.87900 Alpha virt. eigenvalues -- 3.88716 3.89494 3.90594 3.93252 3.93866 Alpha virt. eigenvalues -- 3.94254 3.95139 3.96063 3.97460 3.99026 Alpha virt. eigenvalues -- 3.99943 4.00237 4.01191 4.02087 4.02356 Alpha virt. eigenvalues -- 4.04339 4.05608 4.06022 4.08253 4.09133 Alpha virt. eigenvalues -- 4.11370 4.11898 4.13267 4.13958 4.15237 Alpha virt. eigenvalues -- 4.15666 4.16953 4.17591 4.18092 4.19795 Alpha virt. eigenvalues -- 4.20570 4.22515 4.24487 4.24783 4.26118 Alpha virt. eigenvalues -- 4.27449 4.28775 4.29521 4.30312 4.31073 Alpha virt. eigenvalues -- 4.31668 4.32630 4.35598 4.36316 4.37365 Alpha virt. eigenvalues -- 4.38051 4.38653 4.39168 4.40864 4.42543 Alpha virt. eigenvalues -- 4.42848 4.43648 4.44681 4.45472 4.45604 Alpha virt. eigenvalues -- 4.46219 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0.000012 -0.000024 0.000723 -0.000047 38 Ni -0.005870 0.004015 -0.011243 -0.007009 0.004733 0.004725 31 32 33 34 35 36 1 S 0.009527 0.001298 0.001296 -0.000086 -0.000035 -0.000056 2 S 0.000149 0.000242 -0.000022 0.000014 0.000001 0.000002 3 S 0.000141 -0.000032 0.000005 -0.000041 0.000001 0.000002 4 S -0.000028 0.000125 -0.000023 0.000691 -0.000035 -0.000033 5 N 0.000121 0.000032 0.000057 -0.009097 0.008222 -0.034659 6 N -0.000738 0.000288 -0.000349 0.000123 -0.000542 0.002024 7 N -0.036692 -0.047562 -0.030811 -0.062178 -0.038261 -0.004990 8 C -0.000003 0.000010 -0.000005 0.000663 -0.000135 0.002668 9 C 0.000029 -0.000081 -0.000035 0.000253 -0.000496 -0.008542 10 C -0.000362 0.000101 0.000084 -0.000307 0.000054 -0.006872 11 C -0.000097 0.000008 -0.000009 0.000016 0.000002 0.000067 12 C 0.000645 -0.001186 -0.001311 0.000115 -0.001162 -0.003407 13 C 0.008680 0.008453 -0.014870 0.007097 -0.014958 -0.003179 14 C 0.407017 0.426656 0.416214 -0.004274 -0.006774 -0.000075 15 C 0.006542 -0.001473 -0.009774 0.456075 0.430182 -0.014775 16 C -0.000396 0.000178 -0.000378 -0.028370 -0.043147 0.410968 17 H -0.000000 0.000002 -0.000001 0.000273 0.000105 0.001451 18 H -0.000002 0.000039 -0.000008 0.000249 -0.000056 0.000509 19 H 0.000001 -0.000005 0.000000 -0.000276 -0.000008 -0.000655 20 H 0.000004 -0.000002 0.000001 -0.000077 0.000043 0.000076 21 H 0.000001 -0.000001 -0.000001 -0.000008 0.000033 0.002040 22 H 0.000007 0.000004 -0.000031 0.000027 -0.000069 -0.004293 23 H -0.000002 -0.000000 -0.000002 0.000007 -0.000027 0.000575 24 H 0.000004 -0.000000 -0.000002 -0.000001 -0.000002 -0.000003 25 H 0.000008 -0.000001 0.000001 -0.000003 0.000002 -0.000013 26 H 0.000087 -0.000015 0.000006 -0.000002 0.000000 -0.000003 27 H 0.002788 -0.000267 0.000174 0.000023 0.000066 0.000037 28 H 0.000135 -0.000003 -0.000055 0.000035 -0.000044 0.000246 29 H 0.000596 -0.000558 0.001249 0.000119 0.002833 -0.005618 30 H -0.005487 0.000226 0.005975 -0.000340 0.002860 0.000529 31 H 0.580692 -0.018436 -0.015216 0.000557 -0.000385 0.000033 32 H -0.018436 0.559397 -0.012919 0.001446 -0.001369 -0.000006 33 H -0.015216 -0.012919 0.550231 -0.003222 0.010061 -0.000048 34 H 0.000557 0.001446 -0.003222 0.500418 0.008672 0.003768 35 H -0.000385 -0.001369 0.010061 0.008672 0.505219 0.001064 36 H 0.000033 -0.000006 -0.000048 0.003768 0.001064 0.522733 37 H 0.000032 -0.000043 0.000043 -0.001854 0.001399 0.014570 38 Ni -0.009184 -0.002668 0.007613 -0.006920 0.004983 -0.000139 37 38 1 S -0.000020 0.103618 2 S 0.000000 -0.046937 3 S 0.000000 -0.055533 4 S 0.000076 0.091618 5 N -0.026117 0.107590 6 N -0.000217 -0.019612 7 N 0.005054 0.099151 8 C -0.012962 -0.013345 9 C -0.002540 -0.021236 10 C -0.002391 0.020417 11 C 0.000017 -0.022193 12 C 0.000073 -0.035461 13 C 0.000435 0.021189 14 C -0.000666 -0.007072 15 C -0.035277 -0.032936 16 C 0.406257 0.006072 17 H 0.006465 0.004728 18 H -0.005072 -0.003586 19 H 0.000282 -0.008655 20 H -0.000364 -0.007782 21 H 0.002128 0.003481 22 H 0.000371 -0.005758 23 H -0.000083 -0.002319 24 H -0.000002 0.000540 25 H -0.000002 -0.005870 26 H -0.000000 0.004015 27 H 0.000012 -0.011243 28 H -0.000024 -0.007009 29 H 0.000723 0.004733 30 H -0.000047 0.004725 31 H 0.000032 -0.009184 32 H -0.000043 -0.002668 33 H 0.000043 0.007613 34 H -0.001854 -0.006920 35 H 0.001399 0.004983 36 H 0.014570 -0.000139 37 H 0.509596 0.003961 38 Ni 0.003961 27.398835 Mulliken charges: 1 1 S -0.438462 2 S -0.099854 3 S -0.123660 4 S -0.503788 5 N -0.039958 6 N 0.007350 7 N 0.000445 8 C -0.132134 9 C -0.214708 10 C -0.125988 11 C -0.145812 12 C -0.221709 13 C -0.129288 14 C -0.139215 15 C -0.234552 16 C -0.127371 17 H 0.090279 18 H 0.094947 19 H 0.071036 20 H 0.108385 21 H 0.134754 22 H 0.116731 23 H 0.126966 24 H 0.084071 25 H 0.078183 26 H 0.067730 27 H 0.102217 28 H 0.122269 29 H 0.120873 30 H 0.130328 31 H 0.069231 32 H 0.088121 33 H 0.096082 34 H 0.136415 35 H 0.131705 36 H 0.124004 37 H 0.136185 38 Ni 0.438192 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.438462 2 S -0.099854 3 S -0.123660 4 S -0.503788 5 N -0.039958 6 N 0.007350 7 N 0.000445 8 C 0.124128 9 C 0.028431 10 C 0.117709 11 C 0.084172 12 C 0.002777 13 C 0.121913 14 C 0.114219 15 C 0.033569 16 C 0.132818 38 Ni 0.438192 Electronic spatial extent (au): = 5501.8686 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 16.4433 Y= -0.7690 Z= 1.8230 Tot= 16.5619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -146.4244 YY= -143.2168 ZZ= -137.6825 XY= 2.2141 XZ= -5.1392 YZ= -0.2367 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9832 YY= -0.7756 ZZ= 4.7587 XY= 2.2141 XZ= -5.1392 YZ= -0.2367 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 131.5472 YYY= -3.1859 ZZZ= 2.5109 XYY= 54.8840 XXY= -0.3968 XXZ= -1.7387 XZZ= 32.9549 YZZ= -0.4308 YYZ= -5.0897 XYZ= 2.3573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4130.8397 YYYY= -2134.4989 ZZZZ= -1416.0718 XXXY= 18.2301 XXXZ= -38.7183 YYYX= 11.0285 YYYZ= -4.9844 ZZZX= -19.0026 ZZZY= 3.7655 XXYY= -1038.8922 XXZZ= -909.1436 YYZZ= -586.9393 XXYZ= -7.2429 YYXZ= -17.4905 ZZXY= 4.0865 N-N= 2.628721548793D+03 E-N=-1.384723961900D+04 KE= 3.609067923162D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 50716 LenP2D= 105007. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.009923841 0.028667317 0.003827755 2 16 0.002130400 -0.002354690 0.004624353 3 16 -0.001983717 0.001615825 -0.006088820 4 16 0.006627617 -0.023827551 0.000521221 5 7 -0.017126768 -0.005960962 0.003832894 6 7 0.004786990 -0.003662905 0.006827821 7 7 -0.011362256 0.001190875 0.006089770 8 6 -0.002525602 0.001250249 -0.002574446 9 6 -0.001626371 -0.000384360 0.004785983 10 6 -0.002448503 -0.002971044 -0.000444353 11 6 0.002726282 0.000159776 -0.004444941 12 6 -0.001227061 0.004548672 0.001071475 13 6 -0.000607639 -0.000476176 0.002127395 14 6 -0.001058238 -0.000509042 -0.000947648 15 6 -0.002190280 0.005431884 -0.000726261 16 6 0.001021455 -0.006207713 -0.002405363 17 1 0.000280889 -0.001021262 0.000520770 18 1 0.000098378 -0.000205309 0.000269035 19 1 0.000419658 -0.000068360 0.000125004 20 1 0.000610454 -0.000295758 -0.000285698 21 1 0.000490945 0.000067371 -0.001280861 22 1 0.000702391 0.000283291 0.000191809 23 1 0.000672913 0.000969653 0.000616209 24 1 -0.000079762 -0.000232761 0.001842888 25 1 -0.000207981 0.000199799 -0.000117142 26 1 -0.000103538 0.000014695 0.000106239 27 1 -0.000158591 -0.000460542 -0.000156225 28 1 0.001196078 -0.001753948 0.000566920 29 1 -0.000183847 0.000318716 -0.000175754 30 1 -0.000142921 0.000042612 -0.000512754 31 1 0.000551126 -0.000116731 -0.000081481 32 1 0.000139099 0.000330461 0.000306796 33 1 0.000453285 0.000141535 0.000246740 34 1 -0.000024420 0.000185474 0.000487369 35 1 -0.000192286 -0.001128628 0.000291905 36 1 -0.000807327 0.000212144 0.000448766 37 1 -0.001018318 0.000403084 0.000109577 38 28 0.012243626 0.005604308 -0.019596948 ------------------------------------------------------------------- Cartesian Forces: Max 0.028667317 RMS 0.005125736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025670973 RMS 0.004226488 Search for a local minimum. Step number 1 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00465 0.00604 0.00634 0.00652 0.00699 Eigenvalues --- 0.00700 0.00895 0.00930 0.01442 0.01558 Eigenvalues --- 0.01797 0.02172 0.02644 0.02900 0.03372 Eigenvalues --- 0.03670 0.03716 0.04100 0.04411 0.04624 Eigenvalues --- 0.04666 0.04825 0.04921 0.04949 0.05077 Eigenvalues --- 0.05272 0.05507 0.05831 0.05845 0.05904 Eigenvalues --- 0.06036 0.06054 0.06103 0.06271 0.06494 Eigenvalues --- 0.06863 0.07301 0.07486 0.08025 0.08170 Eigenvalues --- 0.08176 0.08212 0.08304 0.08374 0.08885 Eigenvalues --- 0.09080 0.09203 0.09328 0.09398 0.09488 Eigenvalues --- 0.10419 0.10747 0.11579 0.12515 0.12858 Eigenvalues --- 0.12937 0.14275 0.15688 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16225 0.17418 0.18042 Eigenvalues --- 0.19932 0.22069 0.27294 0.27936 0.28097 Eigenvalues --- 0.28219 0.28437 0.29843 0.30288 0.31762 Eigenvalues --- 0.32329 0.32530 0.32541 0.32682 0.32721 Eigenvalues --- 0.32752 0.32783 0.32868 0.32964 0.33015 Eigenvalues --- 0.33181 0.33187 0.33223 0.33223 0.33493 Eigenvalues --- 0.33497 0.33534 0.33556 0.33603 0.33701 Eigenvalues --- 0.33712 0.33730 0.33877 0.33920 0.34483 Eigenvalues --- 0.34732 0.35139 0.35152 RFO step: Lambda=-3.49697485D-02 EMin= 4.64964663D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.12235818 RMS(Int)= 0.00252495 Iteration 2 RMS(Cart)= 0.00504707 RMS(Int)= 0.00036627 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00036624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89178 -0.00243 0.00000 -0.00909 -0.00903 3.88275 R2 4.55722 -0.02567 0.00000 -0.15203 -0.15201 4.40522 R3 3.84598 -0.00067 0.00000 -0.00698 -0.00694 3.83904 R4 3.89584 -0.00032 0.00000 -0.00400 -0.00405 3.89179 R5 4.53095 -0.01885 0.00000 -0.10548 -0.10554 4.42541 R6 2.78750 0.00115 0.00000 0.00230 0.00230 2.78980 R7 2.79564 -0.00005 0.00000 0.00389 0.00353 2.79918 R8 2.80531 0.00641 0.00000 0.01784 0.01741 2.82271 R9 2.81541 -0.01098 0.00000 -0.02451 -0.02423 2.79118 R10 2.79412 -0.00349 0.00000 -0.00706 -0.00706 2.78706 R11 2.80253 -0.00354 0.00000 -0.01060 -0.01088 2.79165 R12 4.13837 0.00806 0.00000 0.04166 0.04188 4.18025 R13 2.81274 0.00134 0.00000 0.00460 0.00450 2.81724 R14 2.78729 0.00037 0.00000 0.00075 0.00075 2.78804 R15 2.79222 -0.00922 0.00000 -0.01955 -0.01963 2.77259 R16 4.39817 -0.01649 0.00000 -0.12962 -0.12938 4.26879 R17 2.09544 -0.00039 0.00000 -0.00083 -0.00083 2.09462 R18 2.08188 -0.00021 0.00000 -0.00045 -0.00045 2.08143 R19 2.07465 -0.00035 0.00000 -0.00072 -0.00072 2.07393 R20 2.89645 -0.00507 0.00000 -0.01320 -0.01292 2.88353 R21 2.09115 -0.00072 0.00000 -0.00154 -0.00154 2.08961 R22 2.09884 0.00018 0.00000 0.00038 0.00038 2.09922 R23 2.07838 0.00050 0.00000 0.00103 0.00103 2.07941 R24 2.08661 0.00082 0.00000 0.00173 0.00173 2.08834 R25 2.09284 0.00167 0.00000 0.00355 0.00355 2.09639 R26 2.08194 0.00026 0.00000 0.00055 0.00055 2.08249 R27 2.08123 0.00004 0.00000 0.00008 0.00008 2.08132 R28 2.89947 -0.00231 0.00000 -0.00667 -0.00616 2.89331 R29 2.08662 0.00043 0.00000 0.00090 0.00090 2.08752 R30 2.09614 0.00152 0.00000 0.00326 0.00326 2.09940 R31 2.07819 -0.00004 0.00000 -0.00009 -0.00009 2.07810 R32 2.08724 -0.00001 0.00000 -0.00002 -0.00002 2.08722 R33 2.08005 -0.00028 0.00000 -0.00058 -0.00058 2.07948 R34 2.08085 -0.00019 0.00000 -0.00040 -0.00040 2.08046 R35 2.09489 0.00020 0.00000 0.00043 0.00043 2.09531 R36 2.89103 -0.00948 0.00000 -0.01754 -0.01806 2.87297 R37 2.09025 -0.00035 0.00000 -0.00074 -0.00074 2.08950 R38 2.09865 0.00029 0.00000 0.00063 0.00063 2.09928 R39 2.07788 -0.00017 0.00000 -0.00036 -0.00036 2.07752 R40 2.08734 -0.00036 0.00000 -0.00075 -0.00075 2.08659 A1 1.69687 0.00735 0.00000 0.03230 0.03169 1.72856 A2 1.80360 -0.00588 0.00000 -0.04262 -0.04214 1.76146 A3 1.81455 -0.00909 0.00000 -0.04901 -0.04870 1.76585 A4 1.75650 0.00727 0.00000 0.03019 0.02941 1.78591 A5 1.91645 -0.00000 0.00000 -0.00185 -0.00185 1.91460 A6 1.90364 0.00272 0.00000 -0.00163 -0.00180 1.90184 A7 1.97223 -0.00608 0.00000 -0.02877 -0.02912 1.94311 A8 1.92724 -0.00255 0.00000 -0.00373 -0.00428 1.92297 A9 1.96431 0.00514 0.00000 0.02728 0.02748 1.99179 A10 1.95573 -0.00455 0.00000 -0.04668 -0.04594 1.90979 A11 1.91797 -0.00175 0.00000 -0.00045 -0.00021 1.91776 A12 1.88647 0.00443 0.00000 0.02004 0.01984 1.90631 A13 1.80748 -0.00056 0.00000 0.00416 0.00353 1.81101 A14 1.92086 -0.00482 0.00000 -0.00542 -0.00596 1.91490 A15 1.96520 0.00751 0.00000 0.02857 0.02895 1.99415 A16 1.88462 0.00286 0.00000 0.02295 0.02262 1.90724 A17 1.91085 0.00001 0.00000 0.00525 0.00515 1.91600 A18 1.94316 0.00547 0.00000 0.02541 0.02532 1.96849 A19 1.83802 -0.01091 0.00000 -0.07813 -0.07794 1.76008 A20 1.93219 -0.00171 0.00000 -0.00730 -0.00731 1.92488 A21 1.90500 -0.00010 0.00000 -0.00021 -0.00021 1.90479 A22 1.92247 0.00031 0.00000 0.00158 0.00158 1.92405 A23 1.90233 0.00062 0.00000 0.00177 0.00177 1.90410 A24 1.90501 0.00058 0.00000 0.00196 0.00196 1.90697 A25 1.89636 0.00033 0.00000 0.00237 0.00237 1.89873 A26 1.96119 0.00315 0.00000 -0.01325 -0.01337 1.94782 A27 1.86017 -0.00182 0.00000 -0.00677 -0.00696 1.85321 A28 1.94469 -0.00107 0.00000 0.00693 0.00707 1.95176 A29 1.90554 -0.00105 0.00000 -0.00579 -0.00590 1.89965 A30 1.90908 0.00009 0.00000 0.01642 0.01644 1.92552 A31 1.88059 0.00054 0.00000 0.00206 0.00208 1.88266 A32 1.94722 -0.01710 0.00000 -0.08147 -0.08101 1.86621 A33 1.90961 0.00440 0.00000 0.02145 0.02162 1.93123 A34 1.91796 0.00687 0.00000 0.02632 0.02532 1.94327 A35 1.93968 0.00901 0.00000 0.03489 0.03519 1.97487 A36 1.89671 0.00049 0.00000 0.00148 0.00108 1.89779 A37 1.85012 -0.00283 0.00000 0.00204 0.00145 1.85157 A38 1.93576 0.00125 0.00000 0.00535 0.00535 1.94111 A39 1.89894 -0.00029 0.00000 -0.00145 -0.00145 1.89749 A40 1.90288 0.00000 0.00000 -0.00009 -0.00009 1.90278 A41 1.91275 -0.00040 0.00000 -0.00137 -0.00136 1.91138 A42 1.91810 -0.00047 0.00000 -0.00129 -0.00129 1.91681 A43 1.89482 -0.00011 0.00000 -0.00128 -0.00129 1.89354 A44 1.95385 -0.00068 0.00000 -0.00629 -0.00649 1.94736 A45 1.85693 0.00126 0.00000 0.00142 0.00079 1.85772 A46 1.93481 0.00027 0.00000 0.00928 0.00992 1.94473 A47 1.90934 -0.00127 0.00000 -0.01044 -0.01009 1.89925 A48 1.91587 0.00069 0.00000 0.00703 0.00677 1.92264 A49 1.89108 -0.00028 0.00000 -0.00144 -0.00145 1.88963 A50 1.94217 -0.00040 0.00000 -0.00188 -0.00225 1.93992 A51 1.91604 0.00109 0.00000 0.00480 0.00430 1.92034 A52 1.92214 -0.00135 0.00000 -0.00730 -0.00662 1.91552 A53 1.93830 0.00006 0.00000 0.00671 0.00729 1.94559 A54 1.89543 0.00050 0.00000 -0.00379 -0.00420 1.89123 A55 1.84736 0.00009 0.00000 0.00138 0.00135 1.84871 A56 1.90623 0.00033 0.00000 0.00145 0.00145 1.90768 A57 1.91315 -0.00047 0.00000 -0.00161 -0.00161 1.91153 A58 1.93570 -0.00072 0.00000 -0.00327 -0.00327 1.93243 A59 1.89834 0.00031 0.00000 0.00205 0.00205 1.90039 A60 1.89972 0.00004 0.00000 -0.00032 -0.00032 1.89940 A61 1.91027 0.00053 0.00000 0.00181 0.00181 1.91208 A62 1.95307 -0.00556 0.00000 -0.03638 -0.03775 1.91532 A63 1.86091 -0.00051 0.00000 -0.01063 -0.01126 1.84965 A64 1.94127 0.00305 0.00000 0.02327 0.02404 1.96531 A65 1.90724 -0.00127 0.00000 -0.01315 -0.01353 1.89370 A66 1.91739 0.00478 0.00000 0.03307 0.03355 1.95094 A67 1.88154 -0.00059 0.00000 0.00301 0.00302 1.88456 A68 1.93297 -0.00202 0.00000 0.00082 0.00003 1.93300 A69 1.92040 -0.00230 0.00000 -0.01204 -0.01186 1.90854 A70 1.92552 0.00251 0.00000 0.00463 0.00494 1.93047 A71 1.94033 0.00478 0.00000 0.01325 0.01331 1.95364 A72 1.89692 -0.00295 0.00000 -0.00975 -0.00933 1.88759 A73 1.84575 0.00013 0.00000 0.00328 0.00320 1.84895 A74 1.73704 -0.00472 0.00000 -0.02093 -0.02104 1.71600 A75 1.83128 -0.00440 0.00000 -0.02153 -0.02146 1.80981 A76 1.62311 0.00063 0.00000 0.00009 0.00027 1.62337 A77 1.92944 -0.00112 0.00000 -0.00393 -0.00456 1.92488 A78 2.81577 0.00525 0.00000 0.01774 0.01818 2.83396 A79 1.38031 0.00067 0.00000 0.01281 0.01179 1.39210 D1 0.90639 0.00435 0.00000 0.03964 0.04022 0.94661 D2 -0.43644 -0.00039 0.00000 -0.01700 -0.01704 -0.45347 D3 1.56018 -0.00468 0.00000 -0.03553 -0.03536 1.52481 D4 2.94769 -0.00384 0.00000 -0.02233 -0.02329 2.92439 D5 -1.10694 0.00202 0.00000 -0.00683 -0.00556 -1.11250 D6 0.69980 0.00532 0.00000 0.03464 0.03504 0.73484 D7 -0.14236 -0.00435 0.00000 -0.01675 -0.01699 -0.15935 D8 -2.06198 0.00307 0.00000 0.01809 0.01754 -2.04444 D9 2.15228 -0.00612 0.00000 -0.05178 -0.05198 2.10030 D10 1.12809 -0.00271 0.00000 -0.01643 -0.01654 1.11155 D11 -3.06116 -0.00306 0.00000 -0.01889 -0.01900 -3.08015 D12 -0.98050 -0.00253 0.00000 -0.01517 -0.01527 -0.99577 D13 -1.04182 0.00308 0.00000 0.02196 0.02206 -1.01976 D14 1.05212 0.00273 0.00000 0.01950 0.01961 1.07173 D15 3.13278 0.00326 0.00000 0.02323 0.02333 -3.12707 D16 3.04661 -0.00065 0.00000 -0.01897 -0.01903 3.02758 D17 0.96006 -0.00001 0.00000 0.00010 -0.00003 0.96003 D18 -1.08705 0.00100 0.00000 -0.00207 -0.00216 -1.08920 D19 -1.10704 -0.00134 0.00000 -0.04226 -0.04208 -1.14912 D20 3.08960 -0.00071 0.00000 -0.02320 -0.02308 3.06652 D21 1.04249 0.00030 0.00000 -0.02536 -0.02520 1.01729 D22 -1.83290 0.00499 0.00000 0.03972 0.03953 -1.79337 D23 2.29804 0.00190 0.00000 0.03067 0.03084 2.32888 D24 0.26807 0.00163 0.00000 0.03108 0.03110 0.29917 D25 2.31358 0.00715 0.00000 0.06281 0.06227 2.37584 D26 0.16133 0.00407 0.00000 0.05376 0.05358 0.21491 D27 -1.86864 0.00379 0.00000 0.05418 0.05384 -1.81481 D28 -1.82971 0.00566 0.00000 0.05664 0.05697 -1.77274 D29 2.29985 0.00275 0.00000 0.05268 0.05277 2.35262 D30 0.27527 -0.00028 0.00000 0.02293 0.02271 0.29798 D31 2.30306 0.00613 0.00000 0.04043 0.04040 2.34347 D32 0.14944 0.00322 0.00000 0.03647 0.03621 0.18564 D33 -1.87514 0.00020 0.00000 0.00672 0.00614 -1.86900 D34 0.27429 0.00648 0.00000 0.04819 0.04913 0.32342 D35 -1.87934 0.00357 0.00000 0.04423 0.04494 -1.83440 D36 2.37927 0.00054 0.00000 0.01448 0.01487 2.39414 D37 -1.11913 -0.00252 0.00000 -0.02473 -0.02464 -1.14377 D38 0.98602 -0.00243 0.00000 -0.02403 -0.02395 0.96208 D39 3.04971 -0.00273 0.00000 -0.02646 -0.02638 3.02333 D40 1.05798 0.00103 0.00000 0.00715 0.00738 1.06536 D41 -3.12005 0.00111 0.00000 0.00785 0.00808 -3.11198 D42 -1.05636 0.00081 0.00000 0.00542 0.00565 -1.05072 D43 3.01911 0.00182 0.00000 0.02235 0.02204 3.04115 D44 -1.15893 0.00191 0.00000 0.02305 0.02274 -1.13619 D45 0.90476 0.00161 0.00000 0.02062 0.02031 0.92507 D46 -1.13894 -0.00093 0.00000 -0.01308 -0.01295 -1.15189 D47 3.05930 0.00022 0.00000 0.00229 0.00243 3.06173 D48 1.00681 -0.00033 0.00000 -0.00174 -0.00162 1.00519 D49 2.98867 0.00002 0.00000 -0.02726 -0.02714 2.96153 D50 0.90372 0.00116 0.00000 -0.01188 -0.01176 0.89196 D51 -1.14876 0.00062 0.00000 -0.01592 -0.01581 -1.16457 D52 0.97681 -0.00403 0.00000 -0.05225 -0.05177 0.92505 D53 -1.10813 -0.00288 0.00000 -0.03687 -0.03639 -1.14452 D54 3.12256 -0.00342 0.00000 -0.04091 -0.04043 3.08213 D55 3.10493 0.00875 0.00000 0.06560 0.06595 -3.11230 D56 -1.32074 0.00089 0.00000 0.03018 0.03073 -1.29001 D57 1.53042 0.00706 0.00000 0.05797 0.05871 1.58913 D58 -1.05075 0.00568 0.00000 0.04483 0.04479 -1.00597 D59 0.80676 -0.00218 0.00000 0.00941 0.00956 0.81633 D60 -2.62526 0.00399 0.00000 0.03720 0.03755 -2.58772 D61 0.98342 0.00533 0.00000 0.05502 0.05511 1.03852 D62 2.84093 -0.00253 0.00000 0.01960 0.01988 2.86082 D63 -0.59109 0.00364 0.00000 0.04739 0.04787 -0.54323 D64 -1.83369 -0.00092 0.00000 0.01021 0.01077 -1.82293 D65 2.29655 -0.00150 0.00000 -0.00042 -0.00003 2.29652 D66 0.26918 -0.00146 0.00000 -0.00066 -0.00032 0.26885 D67 2.31234 -0.00267 0.00000 -0.01255 -0.01214 2.30020 D68 0.15941 -0.00325 0.00000 -0.02318 -0.02294 0.13646 D69 -1.86797 -0.00321 0.00000 -0.02342 -0.02323 -1.89120 D70 0.29063 0.00465 0.00000 0.05250 0.05304 0.34368 D71 -1.86230 0.00407 0.00000 0.04188 0.04224 -1.82006 D72 2.39350 0.00411 0.00000 0.04164 0.04196 2.43546 D73 0.90953 -0.00101 0.00000 -0.00107 -0.00119 0.90834 D74 2.98776 -0.00072 0.00000 0.00134 0.00122 2.98897 D75 -1.18414 -0.00083 0.00000 0.00043 0.00031 -1.18383 D76 3.07844 0.00520 0.00000 0.03490 0.03502 3.11346 D77 -1.12651 0.00550 0.00000 0.03730 0.03742 -1.08909 D78 0.98478 0.00539 0.00000 0.03640 0.03652 1.02129 D79 -1.17958 -0.00493 0.00000 -0.04256 -0.04256 -1.22214 D80 0.89865 -0.00464 0.00000 -0.04016 -0.04015 0.85850 D81 3.00994 -0.00475 0.00000 -0.04106 -0.04106 2.96888 D82 -1.11444 -0.00564 0.00000 -0.04777 -0.04695 -1.16140 D83 3.08430 -0.00060 0.00000 -0.00432 -0.00391 3.08039 D84 1.03744 -0.00123 0.00000 -0.01413 -0.01370 1.02374 D85 3.02597 -0.00464 0.00000 -0.06429 -0.06365 2.96232 D86 0.94152 0.00040 0.00000 -0.02084 -0.02060 0.92092 D87 -1.10533 -0.00022 0.00000 -0.03065 -0.03039 -1.13572 D88 0.93505 -0.00494 0.00000 -0.05290 -0.05327 0.88179 D89 -1.14939 0.00011 0.00000 -0.00945 -0.01022 -1.15961 D90 3.08694 -0.00052 0.00000 -0.01926 -0.02001 3.06693 D91 -1.65657 -0.00045 0.00000 -0.03636 -0.03645 -1.69302 D92 2.31801 0.00217 0.00000 0.00157 0.00146 2.31947 D93 0.16954 -0.00504 0.00000 -0.05825 -0.05824 0.11130 D94 0.45390 -0.00120 0.00000 -0.01259 -0.01214 0.44177 D95 -1.85470 0.00142 0.00000 0.02534 0.02577 -1.82893 D96 2.28002 -0.00579 0.00000 -0.03449 -0.03393 2.24608 D97 2.52329 -0.00480 0.00000 -0.03938 -0.03927 2.48402 D98 0.21468 -0.00218 0.00000 -0.00145 -0.00136 0.21332 D99 -1.93379 -0.00939 0.00000 -0.06128 -0.06106 -1.99485 D100 -0.89700 0.00084 0.00000 0.02305 0.02351 -0.87349 D101 1.23945 0.00082 0.00000 0.01782 0.01771 1.25716 D102 -3.01437 0.00280 0.00000 0.04099 0.04081 -2.97356 D103 1.16291 -0.00017 0.00000 0.00274 0.00320 1.16610 D104 -2.98383 -0.00019 0.00000 -0.00249 -0.00260 -2.98643 D105 -0.95446 0.00178 0.00000 0.02068 0.02050 -0.93396 D106 -3.06637 -0.00007 0.00000 0.01134 0.01178 -3.05459 D107 -0.92992 -0.00009 0.00000 0.00611 0.00599 -0.92394 D108 1.09944 0.00188 0.00000 0.02928 0.02909 1.12853 D109 -0.87573 -0.00180 0.00000 -0.00866 -0.00758 -0.88331 D110 1.26444 -0.00063 0.00000 0.00093 0.00156 1.26600 D111 -2.99427 -0.00019 0.00000 0.00412 0.00479 -2.98948 D112 1.17813 -0.00147 0.00000 -0.01742 -0.01684 1.16129 D113 -2.96489 -0.00030 0.00000 -0.00783 -0.00770 -2.97259 D114 -0.94041 0.00013 0.00000 -0.00463 -0.00447 -0.94488 D115 -3.03218 -0.00217 0.00000 -0.02126 -0.02068 -3.05286 D116 -0.89201 -0.00100 0.00000 -0.01167 -0.01153 -0.90354 D117 1.13247 -0.00056 0.00000 -0.00848 -0.00830 1.12417 D118 -0.92028 0.00495 0.00000 0.05463 0.05465 -0.86562 D119 1.22043 0.00392 0.00000 0.04905 0.04878 1.26921 D120 -3.03820 0.00502 0.00000 0.05471 0.05455 -2.98364 D121 1.13669 0.00012 0.00000 0.01094 0.01126 1.14795 D122 -3.00579 -0.00091 0.00000 0.00537 0.00539 -3.00040 D123 -0.98123 0.00019 0.00000 0.01102 0.01116 -0.97007 D124 -3.08559 0.00146 0.00000 0.02625 0.02659 -3.05900 D125 -0.94488 0.00043 0.00000 0.02067 0.02072 -0.92416 D126 1.07968 0.00154 0.00000 0.02633 0.02649 1.10617 Item Value Threshold Converged? Maximum Force 0.025671 0.000450 NO RMS Force 0.004226 0.000300 NO Maximum Displacement 0.580333 0.001800 NO RMS Displacement 0.122975 0.001200 NO Predicted change in Energy=-2.034500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.538280 -1.518992 -0.604086 2 16 0 -3.118232 -0.554096 0.287186 3 16 0 -3.124609 1.200732 -0.736366 4 16 0 -1.298308 1.984475 -0.196291 5 7 0 1.630772 1.438474 -0.302701 6 7 0 0.932565 -0.343417 1.694215 7 7 0 1.773537 -1.297790 -0.875162 8 6 0 1.265280 2.604504 -1.131100 9 6 0 1.751320 1.851169 1.114790 10 6 0 1.970235 0.651815 2.032395 11 6 0 -0.153354 -0.305055 2.691452 12 6 0 1.441297 -1.723668 1.558366 13 6 0 2.386849 -1.859992 0.361898 14 6 0 1.321829 -2.396344 -1.750287 15 6 0 2.651877 -0.393870 -1.626224 16 6 0 2.911831 0.863467 -0.812057 17 1 0 2.072043 3.364066 -1.102817 18 1 0 1.116264 2.275663 -2.171695 19 1 0 0.332849 3.052935 -0.765130 20 1 0 0.791102 2.331989 1.378476 21 1 0 2.558717 2.600255 1.259651 22 1 0 2.974703 0.212533 1.938027 23 1 0 1.879720 0.986500 3.081699 24 1 0 0.206650 -0.628489 3.689684 25 1 0 -0.538708 0.725408 2.755207 26 1 0 -0.970643 -0.963617 2.357706 27 1 0 0.559064 -2.366912 1.390441 28 1 0 1.947769 -2.062750 2.487201 29 1 0 3.354581 -1.375220 0.556287 30 1 0 2.609052 -2.931824 0.214438 31 1 0 0.687490 -3.084789 -1.171873 32 1 0 0.732505 -1.984108 -2.583838 33 1 0 2.188357 -2.959893 -2.151487 34 1 0 2.091794 -0.112492 -2.537127 35 1 0 3.597789 -0.882923 -1.942704 36 1 0 3.587300 0.672507 0.034053 37 1 0 3.434023 1.590231 -1.458843 38 28 0 0.101783 0.110428 -0.305082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.054662 0.000000 3 S 3.151323 2.031531 0.000000 4 S 3.535275 3.160730 2.059444 0.000000 5 N 4.345150 5.183758 4.781029 2.981435 0.000000 6 N 3.573407 4.293375 4.975217 3.737632 2.765919 7 N 3.330247 5.082670 5.500338 4.546467 2.799149 8 C 5.014071 5.586006 4.625745 2.798265 1.476297 9 C 5.013381 5.493884 5.255905 3.322189 1.481260 10 C 4.896234 5.512937 5.824498 4.174494 2.487316 11 C 3.775213 3.825312 4.779716 3.859005 3.897173 12 C 3.687271 4.875766 5.887733 4.933009 3.674046 13 C 4.056605 5.658344 6.399248 5.354613 3.448655 14 C 3.203708 5.221045 5.808425 5.335879 4.110570 15 C 4.457362 6.081197 6.058250 4.827546 2.480293 16 C 5.052014 6.291222 6.046328 4.400125 1.493716 17 H 6.093227 6.650042 5.640877 3.752910 2.131386 18 H 4.889111 5.655492 4.604417 3.133236 2.111573 19 H 4.942628 5.101764 3.922435 2.031220 2.122482 20 H 4.917991 4.980291 4.591851 2.639373 2.080811 21 H 6.101401 6.566839 6.184088 4.168405 2.156794 22 H 5.461459 6.358998 6.732795 5.094479 2.886165 23 H 5.616514 5.929778 6.298161 4.673439 3.423510 24 H 4.719560 4.757875 5.833803 4.918667 4.715889 25 H 4.161890 3.792388 4.370801 3.297511 3.816532 26 H 3.066409 3.011130 4.347098 3.914270 4.428902 27 H 3.015951 4.245701 5.551652 4.990203 4.300727 28 H 4.690871 5.725423 6.838912 5.841076 4.488052 29 H 5.030629 6.530235 7.091290 5.788204 3.409729 30 H 4.457178 6.201666 7.131403 6.293342 4.508212 31 H 2.779956 4.797581 5.752170 5.531058 4.701612 32 H 3.048313 5.011575 5.332325 5.057098 4.210052 33 H 4.284678 6.316238 6.894996 6.358176 4.803596 34 H 4.346531 5.942737 5.672580 4.622724 2.758749 35 H 5.345623 7.084170 7.140554 5.936641 3.456537 36 H 5.610834 6.821495 6.776599 5.063940 2.127936 37 H 5.926354 7.111877 6.609791 4.913698 2.147418 38 Ni 2.331141 3.340789 3.432838 2.341825 2.025221 6 7 8 9 10 6 N 0.000000 7 N 2.867013 0.000000 8 C 4.096748 3.943568 0.000000 9 C 2.412944 3.725097 2.418217 0.000000 10 C 1.477028 3.506214 3.783868 1.525900 0.000000 11 C 1.474846 4.173628 5.008988 3.280693 2.420658 12 C 1.477280 2.492753 5.098753 3.615568 2.479394 13 C 2.487973 1.490818 4.839285 3.839721 3.045210 14 C 4.028726 1.475366 5.039352 5.141449 4.901060 15 C 3.739505 1.467190 3.340366 3.655730 3.865693 16 C 3.414010 2.443507 2.417463 2.456640 3.003715 17 H 4.781969 4.676947 1.108423 2.703609 4.146833 18 H 4.673178 3.857794 1.101444 3.374089 4.586995 19 H 4.235947 4.584375 1.097476 2.643937 4.033926 20 H 2.697685 4.383990 2.568479 1.105775 2.154287 21 H 3.390933 4.513169 2.718214 1.110858 2.177123 22 H 2.130458 3.411438 4.250081 2.204430 1.100377 23 H 2.142637 4.570121 4.554465 2.152410 1.105100 24 H 2.142455 4.872466 5.900246 3.894199 2.737886 25 H 2.105406 4.755985 4.678542 3.033568 2.612024 26 H 2.108807 4.253661 5.468327 4.108155 3.371084 27 H 2.079979 2.784048 5.618887 4.392000 3.393556 28 H 2.148388 3.452681 5.944842 4.152211 2.752492 29 H 2.868041 2.134185 4.801110 3.645813 2.864294 30 H 3.420555 2.134334 5.853813 4.941999 4.068848 31 H 3.973619 2.112084 5.718702 5.542945 5.086745 32 H 4.586244 2.115267 4.842484 5.424683 5.457992 33 H 4.817923 2.136274 5.731995 5.831456 5.531444 34 H 4.393336 2.065998 3.168927 4.160335 4.634595 35 H 4.541109 2.153986 4.273341 4.498108 4.561334 36 H 3.291787 2.828158 3.237587 2.434761 2.570739 37 H 4.465206 3.382095 2.416528 3.085963 3.900262 38 Ni 2.212094 2.258945 2.873403 2.786968 3.041054 11 12 13 14 15 11 C 0.000000 12 C 2.416455 0.000000 13 C 3.781175 1.531075 0.000000 14 C 5.126276 3.378455 2.425545 0.000000 15 C 5.149712 3.657250 2.484427 2.407139 0.000000 16 C 4.799518 3.804555 3.011811 3.746298 1.520310 17 H 5.728116 5.776224 5.434636 5.845029 3.838260 18 H 5.649976 5.478472 5.013694 4.695476 3.127628 19 H 4.843598 5.426161 5.442973 5.625234 4.242622 20 H 3.093526 4.111383 4.599190 5.694556 4.463297 21 H 4.224478 4.475954 4.552944 5.962854 4.159536 22 H 3.258878 2.498870 2.669292 4.810603 3.629852 23 H 2.440041 3.139708 3.969511 5.924776 4.966507 24 H 1.109361 2.695605 4.164616 5.827712 5.856028 25 H 1.102006 3.369098 4.579422 5.788473 5.534397 26 H 1.101386 2.652183 4.007429 4.917697 5.414698 27 H 2.539965 1.104670 2.157699 3.232159 4.168096 28 H 2.746986 1.110956 2.179636 4.296439 4.494573 29 H 4.243795 2.187747 1.099681 3.239609 2.494032 30 H 4.546031 2.151612 1.104510 2.409114 3.135455 31 H 4.833138 3.142465 2.596228 1.100411 3.362483 32 H 5.606483 4.210472 3.380772 1.100930 2.670182 33 H 5.998819 3.981126 2.750688 1.108791 2.659929 34 H 5.693488 4.448831 3.397817 2.535339 1.105718 35 H 5.990025 4.196999 2.780688 2.739975 1.110892 36 H 4.691470 3.559567 2.821722 4.211184 2.183734 37 H 5.803993 4.904736 4.039271 4.520961 2.139258 38 Ni 3.035940 2.937795 3.090136 3.140229 2.915941 16 17 18 19 20 16 C 0.000000 17 H 2.653823 0.000000 18 H 2.658379 1.800176 0.000000 19 H 3.383359 1.798787 1.787824 0.000000 20 H 3.384152 2.977047 3.565476 2.307554 0.000000 21 H 2.726370 2.530121 3.736331 3.042885 1.791801 22 H 2.826770 4.471430 4.959851 4.728037 3.094076 23 H 4.030102 4.816636 5.462871 4.632608 2.428250 24 H 5.459818 6.510627 6.604337 5.780500 3.801013 25 H 4.964942 5.353773 5.423706 4.309265 2.498977 26 H 5.334720 6.321550 5.946729 5.252036 3.863115 27 H 4.563097 6.430361 5.878162 5.837157 4.704642 28 H 4.514117 6.507995 6.420166 6.273424 4.677700 29 H 2.660848 5.182505 5.077489 5.521373 4.581574 30 H 3.943298 6.454593 5.919457 6.477499 5.689258 31 H 4.545975 6.596172 5.469729 6.161401 5.988030 32 H 3.999669 5.708831 4.296834 5.370216 5.859357 33 H 4.115285 6.411372 5.344234 6.443523 6.512832 34 H 2.144953 3.760862 2.605472 4.031598 4.795752 35 H 2.190612 4.590231 4.023316 5.247618 5.407716 36 H 1.099375 3.291347 3.679871 4.110546 3.518534 37 H 1.104175 2.264560 2.519917 3.498288 3.947863 38 Ni 2.953043 3.886447 3.033424 2.987203 2.871387 21 22 23 24 25 21 H 0.000000 22 H 2.516834 0.000000 23 H 2.526876 1.762384 0.000000 24 H 4.675689 3.381972 2.403539 0.000000 25 H 3.917369 3.643471 2.454295 1.806058 0.000000 26 H 5.134520 4.138262 3.528696 1.809004 1.788122 27 H 5.356162 3.576129 3.981189 2.903934 3.553890 28 H 4.860427 2.555992 3.107408 2.556279 3.745427 29 H 4.114914 2.138802 3.759075 4.503915 4.940201 30 H 5.630178 3.604364 4.909824 4.811883 5.453370 31 H 6.460149 5.076924 6.007469 5.468031 5.607417 32 H 6.254906 5.504539 6.499148 6.439822 6.120691 33 H 6.533626 5.235146 6.561670 6.594080 6.715204 34 H 4.689620 4.572983 5.729220 6.526347 5.969122 35 H 4.844304 4.080237 5.629488 6.579389 6.462794 36 H 2.505252 2.052309 3.507502 5.146361 4.942815 37 H 3.029277 3.694287 4.837031 6.468848 5.855658 38 Ni 3.831991 3.646317 3.924137 4.063884 3.186502 26 27 28 29 30 26 H 0.000000 27 H 2.290162 0.000000 28 H 3.121216 1.795522 0.000000 29 H 4.703413 3.081263 2.486010 0.000000 30 H 4.613203 2.429929 2.521514 1.759458 0.000000 31 H 4.439223 2.664075 4.002710 3.608676 2.374375 32 H 5.325502 3.996438 5.215217 4.135990 3.499992 33 H 5.856382 3.943536 4.730769 3.347134 2.403201 34 H 5.836294 4.780948 5.391486 3.571880 3.973324 35 H 6.274600 4.748255 4.872228 2.558605 3.135101 36 H 5.371323 4.499786 4.023385 2.126046 3.739079 37 H 6.363118 5.660635 5.578931 3.586218 4.891772 38 Ni 3.064981 3.036629 3.990890 3.678288 3.976379 31 32 33 34 35 31 H 0.000000 32 H 1.790857 0.000000 33 H 1.796620 1.805156 0.000000 34 H 3.559570 2.313611 2.875019 0.000000 35 H 3.729910 3.135843 2.518708 1.793021 0.000000 36 H 4.896981 4.696894 4.464073 3.076317 2.515360 37 H 5.429697 4.619493 4.768130 2.421475 2.525358 38 Ni 3.362111 3.158737 4.146067 2.998644 3.986303 36 37 38 36 H 0.000000 37 H 1.759104 0.000000 38 Ni 3.546798 3.824239 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.426945 -1.781429 -0.547888 2 16 0 -3.081258 -1.045930 0.423672 3 16 0 -3.357802 0.709041 -0.561578 4 16 0 -1.628488 1.716369 -0.075705 5 7 0 1.339918 1.560186 -0.306198 6 7 0 0.961785 -0.329326 1.678007 7 7 0 1.814042 -1.124393 -0.941400 8 6 0 0.792222 2.681390 -1.095110 9 6 0 1.463589 1.962485 1.114011 10 6 0 1.874062 0.787643 1.996977 11 6 0 -0.078200 -0.449302 2.716857 12 6 0 1.639834 -1.628782 1.493566 13 6 0 2.545367 -1.621113 0.259005 14 6 0 1.473741 -2.258542 -1.821516 15 6 0 2.535824 -0.101449 -1.706423 16 6 0 2.663007 1.165972 -0.876477 17 1 0 1.493750 3.539460 -1.081836 18 1 0 0.644847 2.352486 -2.135918 19 1 0 -0.174888 2.998044 -0.684159 20 1 0 0.460554 2.309237 1.424529 21 1 0 2.171875 2.808398 1.243504 22 1 0 2.922450 0.485163 1.854789 23 1 0 1.783741 1.090853 3.055821 24 1 0 0.361347 -0.738689 3.693450 25 1 0 -0.591451 0.520716 2.817139 26 1 0 -0.815789 -1.203767 2.400953 27 1 0 0.842695 -2.379204 1.346144 28 1 0 2.223679 -1.913406 2.394865 29 1 0 3.448913 -1.017011 0.426230 30 1 0 2.898953 -2.652159 0.080500 31 1 0 0.958577 -3.033209 -1.233806 32 1 0 0.802195 -1.913764 -2.622891 33 1 0 2.389105 -2.697373 -2.267560 34 1 0 1.907113 0.118674 -2.588965 35 1 0 3.523600 -0.457393 -2.069308 36 1 0 3.391609 1.051612 -0.061195 37 1 0 3.059290 1.965034 -1.527371 38 28 0 -0.002042 0.043657 -0.277826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4527045 0.2798761 0.2488254 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2693.4975991756 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51080 LenP2D= 106219. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 5.17D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998762 -0.011351 -0.011310 -0.047101 Ang= -5.70 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18480972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1264 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 175. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1371 107. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.63D-02 DF= -2.94D-05 DXR= 7.54D-02 DFR= 5.72D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 4.44D-02 DF= -2.83D-05 DXR= 9.98D-02 DFR= 1.01D-02 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 4 DX= 1.74D-02 DF= -1.44D-07 DXR= 4.18D-02 DFR= 1.75D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Accept linear search using points 4 and 5. Minimum is close to point 5 DX= -5.04D-02 DF= -1.23D-07 DXR= 1.55D-02 DFR= 4.52D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 2.47D-03 DF= -2.92D-09 DXR= 1.22D-02 DFR= 1.48D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 2.64D-02 DF= -4.51D-08 DXR= 5.01D-02 DFR= 2.52D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= -1.50D-02 DF= -9.90D-08 DXR= 8.08D-02 DFR= 6.57D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Minimum is close to point 2 DX= 2.10D-02 DF= -4.77D-08 DXR= 6.54D-02 DFR= 4.29D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=3.30D-04 Max=8.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.35D-04 Max=3.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.24D-04 Max=4.92D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.06D-04 Max=5.22D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.17D-04 Max=4.34D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.90D-04 Max=3.98D-02 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-04 Max=1.47D-02 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.99D-05 Max=3.83D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.55D-05 Max=5.85D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.49D-05 Max=2.11D-03 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.63D-05 Max=1.19D-03 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.36D-06 Max=6.21D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.07D-06 Max=2.95D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.20D-06 Max=7.22D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.27D-06 Max=5.96D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.33D-07 Max=2.73D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.45D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.05D-07 Max=4.14D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.75D-08 Max=2.65D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.76D-08 Max=9.64D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.43D-08 Max=5.41D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 0 RMS=5.33D-09 Max=1.81D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 21 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -8.50D-03 DF= -2.45D-08 DXR= 8.58D-03 DFR= 7.39D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.02D-05 Max=2.75D-03 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.68D-06 Max=1.17D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.79D-05 Max=2.10D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-05 Max=7.03D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.39D-06 Max=4.91D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.32D-06 Max=2.26D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.36D-06 Max=2.98D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.52D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.11D-07 Max=5.14D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.69D-07 Max=3.88D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.97D-07 Max=1.34D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-07 Max=1.14D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.38D-08 Max=3.91D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.98D-08 Max=2.42D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.37D-08 Max=1.73D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.73D-08 Max=1.79D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.88D-09 Max=5.52D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.81D-09 Max=4.03D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.91D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=7.69D-10 Max=3.43D-08 NDo= 1 Linear equations converged to 6.331D-09 6.331D-08 after 19 iterations. Minimum is close to point 2 DX= 1.12D-03 DF= -4.55D-13 DXR= 1.12D-03 DFR= 2.92D-06 which will be used. Error on total polarization charges = 0.02143 SCF Done: E(RMN15L) = -3620.50057324 a.u. after 25 cycles Convg = 0.3480D-06 107 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51080 LenP2D= 106219. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.009696957 0.017995621 0.005204180 2 16 -0.003049273 -0.004880434 0.002246167 3 16 -0.003036863 0.002639399 -0.000072461 4 16 -0.023398653 -0.029240335 0.002262080 5 7 -0.006432403 -0.001108783 -0.000158610 6 7 -0.001158771 -0.012947091 0.011983278 7 7 -0.015732846 -0.005187867 0.006102035 8 6 0.014578924 0.012802784 -0.006327169 9 6 0.003791389 0.008048196 0.009231037 10 6 -0.003324187 -0.000365781 -0.002284155 11 6 0.000586422 -0.000275964 -0.003443103 12 6 -0.000784590 0.003600437 0.001670182 13 6 0.001703375 -0.000427927 -0.000308110 14 6 -0.000221538 -0.001134460 -0.001165102 15 6 -0.004123952 0.005578608 -0.001282586 16 6 0.008461286 -0.002783497 -0.003977093 17 1 0.002862342 -0.001693873 0.000227369 18 1 -0.001000231 -0.000129624 0.000897255 19 1 0.012814191 0.004765748 -0.004468398 20 1 0.002066298 -0.000108917 0.000576988 21 1 -0.000279370 -0.000135159 -0.004046666 22 1 0.000190876 0.000504713 -0.001464943 23 1 -0.000045346 -0.000563971 0.000466757 24 1 -0.000053397 0.000215811 0.000721077 25 1 -0.000584033 0.000248374 0.000105385 26 1 0.000143042 0.000258056 0.000418251 27 1 -0.000299498 0.000041744 0.000334128 28 1 0.001071020 -0.001165691 -0.000612050 29 1 0.000383230 0.001929672 -0.000449726 30 1 0.000569643 0.000387422 -0.000578632 31 1 0.000267135 -0.000015019 -0.000094179 32 1 0.000114031 0.000098788 0.000264113 33 1 0.000227100 0.000260440 0.000137424 34 1 0.000802984 -0.000486431 -0.000885512 35 1 -0.000096548 0.000242804 0.002066505 36 1 -0.001054346 -0.001233787 -0.000040197 37 1 -0.001843989 0.002398285 0.001984293 38 28 0.006189587 0.001867711 -0.015239812 ------------------------------------------------------------------- Cartesian Forces: Max 0.029240335 RMS 0.005848734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054836679 RMS 0.009802256 Search for a local minimum. Step number 2 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.09D-03 DEPred=-2.03D-02 R= 2.99D-01 Trust test= 2.99D-01 RLast= 4.62D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00611 0.00636 0.00652 0.00694 Eigenvalues --- 0.00700 0.00843 0.00909 0.01458 0.01630 Eigenvalues --- 0.01853 0.02196 0.02636 0.03145 0.03303 Eigenvalues --- 0.03583 0.03959 0.04366 0.04554 0.04596 Eigenvalues --- 0.04744 0.04835 0.04988 0.05032 0.05195 Eigenvalues --- 0.05319 0.05668 0.05798 0.05870 0.05876 Eigenvalues --- 0.06034 0.06061 0.06108 0.06232 0.06437 Eigenvalues --- 0.06928 0.07334 0.07416 0.07486 0.07657 Eigenvalues --- 0.07811 0.08134 0.08149 0.08295 0.08755 Eigenvalues --- 0.09047 0.09133 0.09226 0.09416 0.10141 Eigenvalues --- 0.10482 0.10706 0.11420 0.12339 0.12825 Eigenvalues --- 0.14150 0.14211 0.15796 0.15962 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16422 0.17432 0.18457 Eigenvalues --- 0.22228 0.27262 0.27671 0.27945 0.28163 Eigenvalues --- 0.28226 0.29782 0.30209 0.31264 0.31934 Eigenvalues --- 0.32527 0.32539 0.32572 0.32678 0.32721 Eigenvalues --- 0.32752 0.32863 0.32960 0.33015 0.33181 Eigenvalues --- 0.33187 0.33221 0.33223 0.33491 0.33495 Eigenvalues --- 0.33529 0.33544 0.33557 0.33603 0.33700 Eigenvalues --- 0.33713 0.33730 0.33893 0.34084 0.34704 Eigenvalues --- 0.35064 0.35152 0.72917 RFO step: Lambda=-4.64982171D-02 EMin= 4.95092581D-03 Quartic linear search produced a step of -0.33860. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.07223404 RMS(Int)= 0.00270378 Iteration 2 RMS(Cart)= 0.00349387 RMS(Int)= 0.00029720 Iteration 3 RMS(Cart)= 0.00001101 RMS(Int)= 0.00029703 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88275 -0.00042 0.00306 -0.00959 -0.00634 3.87640 R2 4.40522 -0.01290 0.05147 -0.17609 -0.12462 4.28059 R3 3.83904 -0.00267 0.00235 -0.00917 -0.00693 3.83210 R4 3.89179 0.00082 0.00137 -0.00390 -0.00250 3.88928 R5 4.42541 -0.00290 0.03574 -0.10992 -0.07426 4.35115 R6 2.78980 0.01062 -0.00078 0.00985 0.00907 2.79886 R7 2.79918 0.00623 -0.00120 0.00683 0.00575 2.80493 R8 2.82271 -0.01082 -0.00589 0.01000 0.00428 2.82700 R9 2.79118 0.01555 0.00821 -0.00963 -0.00152 2.78966 R10 2.78706 -0.00154 0.00239 -0.00826 -0.00587 2.78118 R11 2.79165 -0.00483 0.00368 -0.01344 -0.01008 2.78157 R12 4.18025 0.00523 -0.01418 0.05469 0.04077 4.22102 R13 2.81724 0.00044 -0.00152 0.00401 0.00231 2.81955 R14 2.78804 0.00098 -0.00025 0.00145 0.00120 2.78924 R15 2.77259 0.01829 0.00665 -0.00971 -0.00303 2.76956 R16 4.26879 0.00265 0.04381 -0.12219 -0.07830 4.19048 R17 2.09462 0.00093 0.00028 -0.00014 0.00014 2.09476 R18 2.08143 -0.00067 0.00015 -0.00095 -0.00080 2.08063 R19 2.07393 -0.01043 0.00025 -0.00835 -0.00810 2.06583 R20 2.88353 0.01269 0.00437 -0.00015 0.00410 2.88763 R21 2.08961 -0.00170 0.00052 -0.00283 -0.00231 2.08730 R22 2.09922 -0.00082 -0.00013 -0.00024 -0.00037 2.09885 R23 2.07941 0.00010 -0.00035 0.00112 0.00077 2.08018 R24 2.08834 0.00028 -0.00058 0.00196 0.00137 2.08971 R25 2.09639 0.00057 -0.00120 0.00403 0.00282 2.09921 R26 2.08249 0.00045 -0.00018 0.00088 0.00070 2.08319 R27 2.08132 -0.00039 -0.00003 -0.00020 -0.00023 2.08109 R28 2.89331 -0.00261 0.00208 -0.00754 -0.00574 2.88757 R29 2.08752 0.00016 -0.00031 0.00104 0.00073 2.08826 R30 2.09940 0.00033 -0.00111 0.00356 0.00245 2.10186 R31 2.07810 0.00111 0.00003 0.00072 0.00075 2.07885 R32 2.08722 -0.00018 0.00001 -0.00016 -0.00015 2.08707 R33 2.07948 -0.00019 0.00020 -0.00073 -0.00053 2.07894 R34 2.08046 -0.00023 0.00013 -0.00057 -0.00043 2.08002 R35 2.09531 -0.00000 -0.00014 0.00043 0.00028 2.09560 R36 2.87297 0.00653 0.00612 -0.01627 -0.00996 2.86300 R37 2.08950 0.00020 0.00025 -0.00060 -0.00035 2.08915 R38 2.09928 -0.00078 -0.00021 0.00005 -0.00016 2.09912 R39 2.07752 -0.00046 0.00012 -0.00070 -0.00058 2.07693 R40 2.08659 -0.00046 0.00025 -0.00110 -0.00085 2.08574 A1 1.72856 0.01653 -0.01073 0.05542 0.04452 1.77308 A2 1.76146 -0.00458 0.01427 -0.04957 -0.03444 1.72702 A3 1.76585 -0.00613 0.01649 -0.05626 -0.03930 1.72655 A4 1.78591 0.01328 -0.00996 0.04758 0.03721 1.82311 A5 1.91460 0.00991 0.00063 0.00055 0.00050 1.91509 A6 1.90184 -0.03254 0.00061 -0.05277 -0.05223 1.84961 A7 1.94311 0.01786 0.00986 -0.01122 -0.00180 1.94131 A8 1.92297 0.00765 0.00145 0.00171 0.00347 1.92643 A9 1.99179 -0.01046 -0.00931 0.00558 -0.00417 1.98763 A10 1.90979 0.00776 0.01556 -0.01007 0.00529 1.91508 A11 1.91776 0.00131 0.00007 0.00018 0.00034 1.91809 A12 1.90631 -0.00769 -0.00672 0.00573 -0.00122 1.90510 A13 1.81101 0.00085 -0.00119 -0.00337 -0.00405 1.80696 A14 1.91490 0.00955 0.00202 -0.00354 -0.00168 1.91322 A15 1.99415 -0.02056 -0.00980 -0.00183 -0.01159 1.98256 A16 1.90724 0.00164 -0.00766 0.02349 0.01621 1.92345 A17 1.91600 0.00214 -0.00174 0.00468 0.00303 1.91903 A18 1.96849 -0.01509 -0.00857 0.00360 -0.00495 1.96354 A19 1.76008 0.02168 0.02639 -0.02735 -0.00117 1.75891 A20 1.92488 -0.00719 0.00247 -0.01879 -0.01630 1.90858 A21 1.90479 -0.00049 0.00007 -0.00030 -0.00030 1.90449 A22 1.92405 0.01208 -0.00053 0.01910 0.01856 1.94261 A23 1.90410 0.00095 -0.00060 0.00090 0.00025 1.90435 A24 1.90697 -0.00402 -0.00066 -0.00464 -0.00524 1.90173 A25 1.89873 -0.00133 -0.00080 0.00389 0.00300 1.90173 A26 1.94782 -0.01188 0.00453 -0.00189 0.00261 1.95043 A27 1.85321 -0.00061 0.00236 -0.00483 -0.00249 1.85072 A28 1.95176 0.00617 -0.00239 -0.00458 -0.00704 1.94472 A29 1.89965 0.01435 0.00200 0.01452 0.01655 1.91620 A30 1.92552 -0.00537 -0.00557 -0.00420 -0.00978 1.91574 A31 1.88266 -0.00169 -0.00070 0.00182 0.00113 1.88379 A32 1.86621 0.05484 0.02743 0.00408 0.03132 1.89753 A33 1.93123 -0.02245 -0.00732 -0.00966 -0.01692 1.91431 A34 1.94327 -0.01015 -0.00857 0.01401 0.00568 1.94896 A35 1.97487 -0.02476 -0.01191 -0.00105 -0.01297 1.96190 A36 1.89779 -0.00854 -0.00036 -0.00619 -0.00671 1.89108 A37 1.85157 0.00940 -0.00049 -0.00075 -0.00111 1.85046 A38 1.94111 0.00039 -0.00181 0.00589 0.00408 1.94519 A39 1.89749 0.00039 0.00049 -0.00096 -0.00047 1.89702 A40 1.90278 0.00034 0.00003 0.00038 0.00041 1.90320 A41 1.91138 -0.00042 0.00046 -0.00197 -0.00151 1.90988 A42 1.91681 -0.00028 0.00044 -0.00162 -0.00118 1.91562 A43 1.89354 -0.00042 0.00044 -0.00189 -0.00146 1.89208 A44 1.94736 0.00111 0.00220 -0.00974 -0.00791 1.93945 A45 1.85772 -0.00214 -0.00027 0.00046 0.00045 1.85817 A46 1.94473 0.00223 -0.00336 0.01349 0.01009 1.95482 A47 1.89925 -0.00106 0.00342 -0.00795 -0.00435 1.89490 A48 1.92264 -0.00046 -0.00229 0.00478 0.00254 1.92518 A49 1.88963 0.00016 0.00049 -0.00156 -0.00114 1.88849 A50 1.93992 0.00011 0.00076 -0.00015 0.00087 1.94079 A51 1.92034 -0.00246 -0.00146 0.00003 -0.00134 1.91900 A52 1.91552 0.00141 0.00224 -0.00560 -0.00359 1.91193 A53 1.94559 0.00222 -0.00247 0.00573 0.00311 1.94870 A54 1.89123 -0.00152 0.00142 -0.00215 -0.00071 1.89052 A55 1.84871 0.00029 -0.00046 0.00200 0.00157 1.85028 A56 1.90768 0.00023 -0.00049 0.00180 0.00131 1.90899 A57 1.91153 -0.00020 0.00055 -0.00189 -0.00134 1.91019 A58 1.93243 -0.00055 0.00111 -0.00408 -0.00297 1.92946 A59 1.90039 0.00012 -0.00069 0.00230 0.00161 1.90200 A60 1.89940 0.00012 0.00011 -0.00017 -0.00006 1.89934 A61 1.91208 0.00030 -0.00061 0.00215 0.00153 1.91361 A62 1.91532 0.01059 0.01278 -0.02062 -0.00759 1.90773 A63 1.84965 0.00629 0.00381 0.01445 0.01851 1.86816 A64 1.96531 -0.01162 -0.00814 -0.00831 -0.01691 1.94840 A65 1.89370 0.00762 0.00458 0.01053 0.01521 1.90891 A66 1.95094 -0.01263 -0.01136 0.00261 -0.00916 1.94179 A67 1.88456 0.00135 -0.00102 0.00330 0.00242 1.88698 A68 1.93300 0.01818 -0.00001 0.02036 0.02056 1.95356 A69 1.90854 0.00311 0.00402 -0.00285 0.00114 1.90968 A70 1.93047 -0.01647 -0.00167 -0.01962 -0.02146 1.90901 A71 1.95364 -0.01786 -0.00451 -0.00599 -0.01052 1.94312 A72 1.88759 0.00935 0.00316 0.00369 0.00683 1.89442 A73 1.84895 0.00248 -0.00108 0.00308 0.00199 1.85093 A74 1.71600 -0.01441 0.00713 -0.04146 -0.03409 1.68191 A75 1.80981 0.00240 0.00727 -0.02873 -0.02177 1.78804 A76 1.62337 0.00049 -0.00009 -0.01085 -0.01040 1.61297 A77 1.92488 -0.01047 0.00154 -0.02399 -0.02476 1.90012 A78 2.83396 0.02294 -0.00616 0.06804 0.06215 2.89611 A79 1.39210 -0.00328 -0.00399 0.00408 -0.00019 1.39190 D1 0.94661 -0.00081 -0.01362 0.04101 0.02738 0.97400 D2 -0.45347 0.00424 0.00577 -0.01451 -0.00869 -0.46217 D3 1.52481 -0.01098 0.01197 -0.06122 -0.05020 1.47462 D4 2.92439 -0.01422 0.00789 -0.05993 -0.05293 2.87147 D5 -1.11250 0.01103 0.00188 0.01304 0.01549 -1.09701 D6 0.73484 0.00413 -0.01187 0.03853 0.02660 0.76144 D7 -0.15935 -0.00587 0.00575 -0.02199 -0.01637 -0.17572 D8 -2.04444 0.00064 -0.00594 0.03430 0.02730 -2.01713 D9 2.10030 -0.00043 0.01760 -0.05364 -0.03658 2.06372 D10 1.11155 0.00752 0.00560 -0.00298 0.00278 1.11433 D11 -3.08015 0.00398 0.00643 -0.01357 -0.00694 -3.08709 D12 -0.99577 0.00936 0.00517 0.00260 0.00804 -0.98773 D13 -1.01976 -0.00001 -0.00747 0.04422 0.03649 -0.98327 D14 1.07173 -0.00356 -0.00664 0.03364 0.02677 1.09850 D15 -3.12707 0.00183 -0.00790 0.04980 0.04175 -3.08532 D16 3.02758 0.03060 0.00644 0.08286 0.08945 3.11703 D17 0.96003 0.02014 0.00001 0.06932 0.06953 1.02956 D18 -1.08920 0.01924 0.00073 0.07249 0.07339 -1.01582 D19 -1.14912 0.00797 0.01425 0.00978 0.02382 -1.12530 D20 3.06652 -0.00249 0.00781 -0.00376 0.00390 3.07042 D21 1.01729 -0.00339 0.00853 -0.00059 0.00776 1.02505 D22 -1.79337 -0.01742 -0.01338 -0.02442 -0.03746 -1.83083 D23 2.32888 -0.00927 -0.01044 -0.02865 -0.03897 2.28991 D24 0.29917 -0.00462 -0.01053 -0.01936 -0.02981 0.26936 D25 2.37584 -0.01957 -0.02108 0.01706 -0.00392 2.37193 D26 0.21491 -0.01142 -0.01814 0.01284 -0.00542 0.20948 D27 -1.81481 -0.00677 -0.01823 0.02213 0.00373 -1.81107 D28 -1.77274 -0.01399 -0.01929 0.01564 -0.00380 -1.77655 D29 2.35262 -0.00554 -0.01787 0.02022 0.00242 2.35504 D30 0.29798 0.00351 -0.00769 0.01849 0.01103 0.30901 D31 2.34347 -0.01395 -0.01368 0.00987 -0.00386 2.33960 D32 0.18564 -0.00550 -0.01226 0.01445 0.00236 0.18801 D33 -1.86900 0.00355 -0.00208 0.01273 0.01097 -1.85802 D34 0.32342 -0.01385 -0.01664 0.01744 0.00022 0.32364 D35 -1.83440 -0.00539 -0.01522 0.02201 0.00645 -1.82795 D36 2.39414 0.00366 -0.00504 0.02029 0.01506 2.40920 D37 -1.14377 0.00567 0.00834 -0.00303 0.00537 -1.13840 D38 0.96208 0.00565 0.00811 -0.00243 0.00574 0.96782 D39 3.02333 0.00556 0.00893 -0.00503 0.00396 3.02729 D40 1.06536 -0.00131 -0.00250 0.00552 0.00275 1.06811 D41 -3.11198 -0.00134 -0.00273 0.00612 0.00312 -3.10885 D42 -1.05072 -0.00143 -0.00191 0.00352 0.00134 -1.04938 D43 3.04115 -0.00378 -0.00746 0.00471 -0.00254 3.03861 D44 -1.13619 -0.00380 -0.00770 0.00532 -0.00217 -1.13836 D45 0.92507 -0.00389 -0.00688 0.00272 -0.00395 0.92112 D46 -1.15189 -0.00268 0.00439 -0.02073 -0.01611 -1.16800 D47 3.06173 -0.00070 -0.00082 -0.00604 -0.00682 3.05491 D48 1.00519 -0.00082 0.00055 -0.01174 -0.01122 0.99397 D49 2.96153 -0.00606 0.00919 -0.02729 -0.01786 2.94367 D50 0.89196 -0.00409 0.00398 -0.01259 -0.00857 0.88339 D51 -1.16457 -0.00421 0.00535 -0.01829 -0.01298 -1.17755 D52 0.92505 0.00179 0.01753 -0.03223 -0.01448 0.91056 D53 -1.14452 0.00376 0.01232 -0.01753 -0.00519 -1.14971 D54 3.08213 0.00364 0.01369 -0.02323 -0.00960 3.07253 D55 -3.11230 -0.01189 -0.02233 0.01742 -0.00503 -3.11733 D56 -1.29001 -0.03061 -0.01040 -0.05014 -0.05982 -1.34983 D57 1.58913 -0.01118 -0.01988 0.02265 0.00195 1.59109 D58 -1.00597 -0.00249 -0.01516 0.01686 0.00174 -1.00423 D59 0.81633 -0.02120 -0.00324 -0.05070 -0.05305 0.76328 D60 -2.58772 -0.00178 -0.01271 0.02209 0.00873 -2.57899 D61 1.03852 -0.00403 -0.01866 0.01793 -0.00051 1.03802 D62 2.86082 -0.02275 -0.00673 -0.04963 -0.05529 2.80552 D63 -0.54323 -0.00333 -0.01621 0.02316 0.00648 -0.53675 D64 -1.82293 0.00469 -0.00365 0.00895 0.00526 -1.81767 D65 2.29652 0.00352 0.00001 0.00170 0.00162 2.29814 D66 0.26885 0.00378 0.00011 0.00253 0.00258 0.27144 D67 2.30020 0.00946 0.00411 0.00689 0.01096 2.31116 D68 0.13646 0.00829 0.00777 -0.00036 0.00733 0.14379 D69 -1.89120 0.00854 0.00787 0.00047 0.00829 -1.88291 D70 0.34368 -0.00676 -0.01796 0.02685 0.00886 0.35253 D71 -1.82006 -0.00792 -0.01430 0.01960 0.00522 -1.81484 D72 2.43546 -0.00767 -0.01421 0.02043 0.00618 2.44164 D73 0.90834 0.00540 0.00040 0.00726 0.00772 0.91606 D74 2.98897 0.00556 -0.00041 0.01002 0.00966 2.99864 D75 -1.18383 0.00545 -0.00011 0.00885 0.00881 -1.17502 D76 3.11346 -0.01256 -0.01186 0.00573 -0.00611 3.10735 D77 -1.08909 -0.01241 -0.01267 0.00848 -0.00417 -1.09326 D78 1.02129 -0.01251 -0.01236 0.00732 -0.00502 1.01627 D79 -1.22214 0.00676 0.01441 -0.02281 -0.00848 -1.23062 D80 0.85850 0.00692 0.01360 -0.02005 -0.00654 0.85196 D81 2.96888 0.00681 0.01390 -0.02122 -0.00739 2.96149 D82 -1.16140 0.01641 0.01590 0.00869 0.02405 -1.13734 D83 3.08039 -0.00132 0.00132 -0.00123 -0.00026 3.08013 D84 1.02374 -0.00055 0.00464 -0.00970 -0.00530 1.01844 D85 2.96232 0.01721 0.02155 0.01105 0.03235 2.99467 D86 0.92092 -0.00053 0.00697 0.00113 0.00803 0.92896 D87 -1.13572 0.00025 0.01029 -0.00735 0.00299 -1.13273 D88 0.88179 0.02230 0.01804 0.01917 0.03734 0.91912 D89 -1.15961 0.00456 0.00346 0.00925 0.01302 -1.14659 D90 3.06693 0.00533 0.00678 0.00077 0.00798 3.07491 D91 -1.69302 0.00288 0.01234 -0.00183 0.01103 -1.68199 D92 2.31947 0.00009 -0.00049 0.03564 0.03563 2.35510 D93 0.11130 0.00519 0.01972 -0.02910 -0.00928 0.10202 D94 0.44177 0.00604 0.00411 0.01296 0.01717 0.45894 D95 -1.82893 0.00325 -0.00873 0.05043 0.04177 -1.78715 D96 2.24608 0.00835 0.01149 -0.01431 -0.00313 2.24295 D97 2.48402 0.01440 0.01330 0.00439 0.01793 2.50195 D98 0.21332 0.01161 0.00046 0.04187 0.04253 0.25585 D99 -1.99485 0.01671 0.02068 -0.02288 -0.00238 -1.99723 D100 -0.87349 0.00900 -0.00796 0.03048 0.02238 -0.85111 D101 1.25716 0.00342 -0.00600 0.02053 0.01452 1.27168 D102 -2.97356 -0.00552 -0.01382 0.01487 0.00113 -2.97243 D103 1.16610 0.01018 -0.00108 0.03242 0.03124 1.19734 D104 -2.98643 0.00460 0.00088 0.02246 0.02337 -2.96306 D105 -0.93396 -0.00434 -0.00694 0.01681 0.00998 -0.92398 D106 -3.05459 0.01363 -0.00399 0.04092 0.03679 -3.01780 D107 -0.92394 0.00805 -0.00203 0.03097 0.02893 -0.89501 D108 1.12853 -0.00089 -0.00985 0.02531 0.01553 1.14407 D109 -0.88331 0.00384 0.00257 -0.00149 0.00065 -0.88267 D110 1.26600 0.00233 -0.00053 0.00255 0.00178 1.26778 D111 -2.98948 0.00302 -0.00162 0.00691 0.00501 -2.98447 D112 1.16129 0.00122 0.00570 -0.01155 -0.00604 1.15525 D113 -2.97259 -0.00029 0.00261 -0.00751 -0.00490 -2.97749 D114 -0.94488 0.00040 0.00151 -0.00315 -0.00167 -0.94655 D115 -3.05286 0.00050 0.00700 -0.01543 -0.00856 -3.06142 D116 -0.90354 -0.00101 0.00391 -0.01139 -0.00742 -0.91097 D117 1.12417 -0.00031 0.00281 -0.00703 -0.00420 1.11997 D118 -0.86562 -0.02026 -0.01850 -0.02702 -0.04549 -0.91111 D119 1.26921 -0.01579 -0.01652 -0.02032 -0.03675 1.23247 D120 -2.98364 -0.01714 -0.01847 -0.01770 -0.03614 -3.01978 D121 1.14795 -0.00281 -0.00381 -0.01508 -0.01896 1.12899 D122 -3.00040 0.00166 -0.00182 -0.00839 -0.01022 -3.01062 D123 -0.97007 0.00031 -0.00378 -0.00577 -0.00962 -0.97969 D124 -3.05900 -0.00388 -0.00900 -0.00267 -0.01180 -3.07080 D125 -0.92416 0.00058 -0.00702 0.00403 -0.00306 -0.92722 D126 1.10617 -0.00076 -0.00897 0.00665 -0.00246 1.10371 Item Value Threshold Converged? Maximum Force 0.054837 0.000450 NO RMS Force 0.009802 0.000300 NO Maximum Displacement 0.433961 0.001800 NO RMS Displacement 0.073278 0.001200 NO Predicted change in Energy=-2.394558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.477500 -1.546524 -0.579224 2 16 0 -3.094001 -0.717256 0.373191 3 16 0 -3.228792 1.010289 -0.680205 4 16 0 -1.410606 1.833368 -0.177619 5 7 0 1.621908 1.485774 -0.308911 6 7 0 0.914414 -0.343261 1.686263 7 7 0 1.734270 -1.287973 -0.878737 8 6 0 1.407900 2.691196 -1.142458 9 6 0 1.751041 1.878833 1.116569 10 6 0 1.939370 0.663984 2.024132 11 6 0 -0.175725 -0.316528 2.674645 12 6 0 1.442366 -1.711412 1.559588 13 6 0 2.373739 -1.832826 0.354310 14 6 0 1.289004 -2.401285 -1.739464 15 6 0 2.601931 -0.384106 -1.639090 16 6 0 2.881171 0.854857 -0.813056 17 1 0 2.301685 3.343959 -1.080680 18 1 0 1.257578 2.383924 -2.188993 19 1 0 0.532706 3.254733 -0.808509 20 1 0 0.811174 2.397645 1.376412 21 1 0 2.588487 2.592872 1.266256 22 1 0 2.941834 0.219571 1.927766 23 1 0 1.853126 0.997664 3.074880 24 1 0 0.179761 -0.627589 3.680066 25 1 0 -0.578320 0.708265 2.728920 26 1 0 -0.980867 -0.989195 2.339905 27 1 0 0.569917 -2.370080 1.397908 28 1 0 1.962601 -2.044617 2.484489 29 1 0 3.335518 -1.329332 0.532206 30 1 0 2.611915 -2.901006 0.205885 31 1 0 0.667609 -3.092071 -1.150423 32 1 0 0.690213 -2.003283 -2.572883 33 1 0 2.161322 -2.957093 -2.139328 34 1 0 2.050204 -0.098507 -2.553545 35 1 0 3.544990 -0.884045 -1.946649 36 1 0 3.541860 0.628976 0.035716 37 1 0 3.427897 1.579460 -1.440953 38 28 0 0.077115 0.083530 -0.340075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.051305 0.000000 3 S 3.100729 2.027862 0.000000 4 S 3.404326 3.105301 2.058119 0.000000 5 N 4.344449 5.249610 4.888071 3.055193 0.000000 6 N 3.507354 4.234551 4.959680 3.690188 2.797613 7 N 3.236051 5.020482 5.472971 4.486043 2.833901 8 C 5.157620 5.846525 4.953589 3.100123 1.481096 9 C 5.003226 5.546776 5.364840 3.416578 1.484305 10 C 4.831026 5.474326 5.843224 4.175824 2.493834 11 C 3.714186 3.738129 4.726170 3.779206 3.921911 12 C 3.623165 4.793173 5.851842 4.870606 3.707495 13 C 3.973097 5.580414 6.367251 5.295771 3.466730 14 C 3.119346 5.148786 5.759458 5.259234 4.155302 15 C 4.372219 6.050116 6.071337 4.811813 2.495250 16 C 4.981899 6.291374 6.113383 4.447540 1.495982 17 H 6.200849 6.908012 6.016027 4.108347 2.123812 18 H 5.051775 5.926073 4.928573 3.386436 2.115212 19 H 5.210142 5.506915 4.382107 2.488928 2.136627 20 H 4.961755 5.095042 4.740860 2.769427 2.080652 21 H 6.088731 6.636654 6.335142 4.319070 2.154319 22 H 5.379090 6.302829 6.745619 5.097129 2.889324 23 H 5.560435 5.891870 6.318759 4.682851 3.426624 24 H 4.661813 4.654135 5.771728 4.844307 4.738990 25 H 4.103220 3.729641 4.328783 3.225915 3.830658 26 H 3.013067 2.899526 4.262883 3.806503 4.462750 27 H 2.962973 4.148031 5.493236 4.906499 4.345978 28 H 4.633436 5.638145 6.804286 5.788274 4.514733 29 H 4.944451 6.460544 7.073467 5.747366 3.401288 30 H 4.378851 6.111810 7.085002 6.224311 4.526474 31 H 2.704898 4.702217 5.677359 5.433716 4.751368 32 H 2.980316 4.965228 5.293624 4.987046 4.262293 33 H 4.202934 6.240836 6.850000 6.289316 4.835335 34 H 4.294111 5.950754 5.710222 4.621079 2.780605 35 H 5.247299 7.034605 7.146784 5.922140 3.463592 36 H 5.504991 6.779445 6.819067 5.101274 2.130513 37 H 5.880245 7.148508 6.724151 5.007155 2.133517 38 Ni 2.265192 3.347533 3.450158 2.302529 2.086539 6 7 8 9 10 6 N 0.000000 7 N 2.853747 0.000000 8 C 4.177694 4.001231 0.000000 9 C 2.441762 3.743018 2.425053 0.000000 10 C 1.476222 3.504119 3.797281 1.528070 0.000000 11 C 1.471739 4.149495 5.111219 3.310535 2.420372 12 C 1.471943 2.491974 5.165772 3.630621 2.470894 13 C 2.474375 1.492042 4.862092 3.839948 3.034970 14 C 4.013899 1.476001 5.128735 5.166219 4.897296 15 C 3.729257 1.465588 3.336141 3.665865 3.867386 16 C 3.398561 2.431340 2.377220 2.459507 2.995506 17 H 4.814155 4.670924 1.108498 2.697722 4.117450 18 H 4.751096 3.927701 1.101022 3.380142 4.601462 19 H 4.394901 4.699454 1.093188 2.661459 4.088341 20 H 2.760295 4.418323 2.605180 1.104552 2.167475 21 H 3.405849 4.515709 2.684279 1.110663 2.171713 22 H 2.117909 3.406957 4.229440 2.197539 1.100784 23 H 2.146512 4.568298 4.566423 2.149852 1.105826 24 H 2.143783 4.861613 5.981588 3.914408 2.739800 25 H 2.102640 4.727391 4.781700 3.065262 2.614851 26 H 2.106316 4.221480 5.601637 4.145535 3.370533 27 H 2.076011 2.776650 5.724700 4.418990 3.387197 28 H 2.151853 3.454841 5.990857 4.160460 2.747542 29 H 2.857609 2.134587 4.762863 3.625517 2.854538 30 H 3.408092 2.132731 5.877109 4.941388 4.058016 31 H 3.957734 2.113374 5.830461 5.569826 5.079678 32 H 4.576709 2.114676 4.959771 5.459692 5.459602 33 H 4.798130 2.134813 5.784857 5.844261 5.522306 34 H 4.396123 2.078371 3.191577 4.179606 4.642069 35 H 4.517790 2.140631 4.242196 4.498339 4.554285 36 H 3.251618 2.788959 3.192904 2.436682 2.554016 37 H 4.449038 3.377370 2.324962 3.072847 3.880802 38 Ni 2.233667 2.217508 3.035578 2.854287 3.065028 11 12 13 14 15 11 C 0.000000 12 C 2.409828 0.000000 13 C 3.766017 1.528035 0.000000 14 C 5.096666 3.373898 2.425631 0.000000 15 C 5.131107 3.652105 2.474774 2.408913 0.000000 16 C 4.783390 3.779594 2.973864 3.741081 1.515036 17 H 5.799931 5.767687 5.372475 5.870890 3.781592 18 H 5.744718 5.554978 5.049276 4.806380 3.125967 19 H 5.038665 5.576554 5.533968 5.781800 4.267635 20 H 3.166404 4.161286 4.624195 5.741666 4.476405 21 H 4.253121 4.463910 4.523777 5.971985 4.159761 22 H 3.250294 2.472378 2.647797 4.800970 3.633514 23 H 2.450210 3.131122 3.960329 5.920219 4.969055 24 H 1.110855 2.695416 4.162545 5.809279 5.849753 25 H 1.102374 3.362342 4.561860 5.755229 5.512421 26 H 1.101265 2.646233 3.988443 4.877249 5.388411 27 H 2.530438 1.105058 2.152095 3.218876 4.158910 28 H 2.755883 1.112255 2.179805 4.292170 4.491096 29 H 4.236113 2.187584 1.100078 3.240028 2.479139 30 H 4.532686 2.148369 1.104431 2.405036 3.120709 31 H 4.800625 3.138571 2.600154 1.100130 3.363551 32 H 5.579565 4.210491 3.381090 1.100701 2.673644 33 H 5.967304 3.968703 2.743598 1.108942 2.657939 34 H 5.686499 4.459685 3.401200 2.558308 1.105531 35 H 5.960047 4.171242 2.750714 2.726613 1.110807 36 H 4.656003 3.493919 2.743442 4.172422 2.171354 37 H 5.789561 4.876004 3.997238 4.528830 2.139408 38 Ni 3.051641 2.948635 3.070680 3.098592 2.877642 16 17 18 19 20 16 C 0.000000 17 H 2.569641 0.000000 18 H 2.620554 1.800052 0.000000 19 H 3.357784 1.792017 1.785913 0.000000 20 H 3.385093 3.025630 3.593269 2.363477 0.000000 21 H 2.725784 2.480825 3.708601 2.994819 1.791394 22 H 2.814138 4.384328 4.946599 4.743765 3.096403 23 H 4.024092 4.793222 5.475833 4.681728 2.435242 24 H 5.448248 6.552897 6.684067 5.945107 3.854549 25 H 4.953298 5.454756 5.510374 4.498031 2.571765 26 H 5.315734 6.422754 6.074495 5.496757 3.951001 27 H 4.542078 6.464724 5.994939 6.042200 4.773873 28 H 4.486036 6.470097 6.476918 6.400902 4.720944 29 H 2.605157 5.050729 5.050844 5.537773 4.579886 30 H 3.900929 6.383658 5.958201 6.576111 5.717386 31 H 4.537831 6.640599 5.604749 6.357439 6.045038 32 H 4.008272 5.780702 4.440367 5.548384 5.914366 33 H 4.099774 6.390908 5.417166 6.558221 6.546491 34 H 2.151444 3.752752 2.631276 4.073349 4.817731 35 H 2.179327 4.491295 3.996324 5.243921 5.411651 36 H 1.099066 3.186771 3.639659 4.081951 3.518849 37 H 1.103727 2.124055 2.432491 3.404212 3.931185 38 Ni 2.946419 4.015919 3.178648 3.237827 2.973264 21 22 23 24 25 21 H 0.000000 22 H 2.488977 0.000000 23 H 2.521223 1.762550 0.000000 24 H 4.690396 3.378948 2.409948 0.000000 25 H 3.964820 3.643097 2.472927 1.806619 0.000000 26 H 5.169547 4.125356 3.538264 1.809377 1.787386 27 H 5.359370 3.551484 3.974992 2.897713 3.544890 28 H 4.835507 2.528910 3.100971 2.572137 3.754249 29 H 4.059627 2.121716 3.752011 4.512236 4.929045 30 H 5.595322 3.579347 4.899645 4.811832 5.437843 31 H 6.469056 5.061059 5.998714 5.444749 5.571732 32 H 6.282282 5.501519 6.500405 6.422808 6.088578 33 H 6.525533 5.219354 6.551569 6.574079 6.681342 34 H 4.703631 4.580210 5.737560 6.529654 5.955204 35 H 4.829762 4.073432 5.623075 6.561284 6.434134 36 H 2.506000 2.026695 3.496322 5.115071 4.922958 37 H 3.010082 3.665218 4.817794 6.453394 5.847786 38 Ni 3.896676 3.656259 3.956232 4.083841 3.199784 26 27 28 29 30 26 H 0.000000 27 H 2.280160 0.000000 28 H 3.130307 1.796149 0.000000 29 H 4.691977 3.079147 2.491574 0.000000 30 H 4.595339 2.423336 2.519334 1.760751 0.000000 31 H 4.395674 2.650435 3.998343 3.613340 2.378320 32 H 5.287378 3.989510 5.215140 4.134419 3.495768 33 H 5.814594 3.922906 4.717180 3.341472 2.388767 34 H 5.824651 4.792210 5.401556 3.562137 3.972906 35 H 6.234499 4.716505 4.846221 2.527227 3.093892 36 H 5.327553 4.436479 3.954573 2.030775 3.654385 37 H 6.350596 5.641458 5.539866 3.516100 4.842776 38 Ni 3.074468 3.046907 4.007771 3.657082 3.953573 31 32 33 34 35 31 H 0.000000 32 H 1.791469 0.000000 33 H 1.796477 1.806068 0.000000 34 H 3.583538 2.340539 2.890578 0.000000 35 H 3.713311 3.129635 2.499839 1.794375 0.000000 36 H 4.849168 4.676052 4.415495 3.075475 2.493795 37 H 5.433857 4.648895 4.761539 2.439564 2.517597 38 Ni 3.330133 3.117068 4.102027 2.970802 3.942517 36 37 38 36 H 0.000000 37 H 1.759818 0.000000 38 Ni 3.527491 3.831120 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.458001 -1.658778 -0.570187 2 16 0 -3.102725 -0.955489 0.433865 3 16 0 -3.366570 0.784964 -0.572830 4 16 0 -1.592988 1.708068 -0.084838 5 7 0 1.451873 1.554414 -0.283369 6 7 0 0.901181 -0.362645 1.678330 7 7 0 1.724545 -1.192388 -0.925027 8 6 0 1.146021 2.763688 -1.081965 9 6 0 1.586002 1.920518 1.148812 10 6 0 1.868359 0.698456 2.021644 11 6 0 -0.167676 -0.427965 2.687931 12 6 0 1.510407 -1.691597 1.507023 13 6 0 2.422204 -1.725496 0.281313 14 6 0 1.331506 -2.310465 -1.804802 15 6 0 2.518305 -0.217970 -1.678952 16 6 0 2.737140 1.015903 -0.827479 17 1 0 1.998592 3.469502 -1.021009 18 1 0 0.993313 2.472768 -2.132819 19 1 0 0.244638 3.263114 -0.717077 20 1 0 0.621321 2.373043 1.439751 21 1 0 2.380379 2.681833 1.300265 22 1 0 2.894285 0.320166 1.894768 23 1 0 1.783456 1.000799 3.081942 24 1 0 0.227336 -0.740146 3.678137 25 1 0 -0.631978 0.567994 2.775794 26 1 0 -0.936246 -1.141543 2.351938 27 1 0 0.677410 -2.399573 1.345655 28 1 0 2.069511 -2.013620 2.413012 29 1 0 3.354323 -1.167137 0.453250 30 1 0 2.723177 -2.772789 0.101427 31 1 0 0.766665 -3.052746 -1.221484 32 1 0 0.691894 -1.930906 -2.616204 33 1 0 2.228165 -2.800781 -2.235321 34 1 0 1.930953 0.054330 -2.575092 35 1 0 3.484003 -0.650322 -2.017168 36 1 0 3.428138 0.811587 0.002415 37 1 0 3.224560 1.788177 -1.447340 38 28 0 -0.003077 0.059282 -0.320060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4547280 0.2793901 0.2488692 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2695.7832190313 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51039 LenP2D= 106143. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.95D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 -0.001489 0.005260 0.022181 Ang= -2.62 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18258267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2029 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1566 1063. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 2.47D-02 DF= -6.89D-06 DXR= 7.62D-02 DFR= 5.84D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 2.57D-01 DF= -3.37D-05 DXR= 8.98D-02 DFR= 8.14D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Minimum is close to point 5 DX= -1.16D-01 DF= -1.30D-06 DXR= 4.67D-02 DFR= 2.88D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=3.21D-04 Max=8.45D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.58D-04 Max=1.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.66D-04 Max=3.55D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.70D-04 Max=3.29D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.00D-04 Max=2.81D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.11D-04 Max=1.36D-02 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.92D-05 Max=7.32D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.73D-05 Max=3.60D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.50D-05 Max=3.83D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.45D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.49D-06 Max=4.70D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.15D-06 Max=2.81D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.70D-06 Max=2.38D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.43D-06 Max=8.12D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.83D-07 Max=3.84D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.15D-07 Max=1.85D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.51D-07 Max=5.02D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.06D-08 Max=3.86D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.81D-08 Max=1.61D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.58D-08 Max=6.84D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.96D-09 Max=4.34D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 0 RMS=3.30D-09 Max=1.00D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 21 iterations. Minimum is close to point 2 DX= 6.13D-03 DF= -1.19D-08 DXR= 6.09D-03 DFR= 3.71D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.61D-06 Max=1.27D-03 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-05 Max=2.04D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.34D-05 Max=1.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.48D-06 Max=7.91D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.65D-06 Max=3.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.09D-06 Max=1.68D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.58D-07 Max=6.69D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.51D-07 Max=4.46D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.99D-07 Max=3.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.18D-07 Max=2.96D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.18D-08 Max=5.50D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.27D-08 Max=3.71D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.02D-08 Max=3.30D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.09D-08 Max=1.40D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.56D-08 Max=1.21D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.44D-09 Max=3.76D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.19D-09 Max=3.20D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.92D-09 Max=7.42D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=9.88D-10 Max=4.47D-08 NDo= 1 Linear equations converged to 6.664D-09 6.664D-08 after 18 iterations. Accept linear search using points 2 and 3. Minimum is close to point 2 DX= 6.02D-04 DF= 0.00D+00 DXR= 6.02D-04 DFR= 0.00D+00 which will be used. Error on total polarization charges = 0.02146 SCF Done: E(RMN15L) = -3620.51823614 a.u. after 19 cycles Convg = 0.1923D-06 95 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51039 LenP2D= 106143. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005226293 0.011321684 0.003679651 2 16 -0.003318152 -0.006086491 0.000929354 3 16 -0.001896936 0.005352226 -0.001307790 4 16 -0.000527878 -0.014672405 -0.001648022 5 7 -0.003052271 -0.004928093 -0.005228870 6 7 -0.000689726 -0.007500713 0.013296050 7 7 -0.017826894 -0.004673254 0.006661779 8 6 0.001866007 0.006369251 -0.002133686 9 6 0.001877600 0.004438149 0.004909248 10 6 -0.001597471 -0.000924224 -0.001411168 11 6 0.000003754 0.000532755 -0.001670760 12 6 -0.001215222 0.002021416 0.000850892 13 6 0.002905259 -0.002740952 -0.000688679 14 6 0.001183084 -0.001649817 -0.001831549 15 6 -0.002032514 0.004027851 -0.001347563 16 6 0.010767749 0.000798549 -0.001411471 17 1 -0.000767855 -0.000599019 0.000115925 18 1 -0.000350952 -0.000618423 0.000571047 19 1 -0.000557002 0.000316093 0.001084293 20 1 0.000303119 -0.000246158 0.000972822 21 1 -0.000403148 0.000128052 -0.003227541 22 1 0.000466147 0.001527623 -0.000594166 23 1 -0.000387290 -0.001063204 0.000492595 24 1 0.000112239 0.000294754 0.000023210 25 1 -0.000583329 -0.000091530 0.000255321 26 1 0.000578649 0.000515887 0.000793063 27 1 0.000003685 0.000095660 0.000692556 28 1 0.000751249 -0.000425393 -0.001033610 29 1 -0.000381616 0.000737127 -0.000382262 30 1 0.000841852 0.000388625 -0.000813742 31 1 0.000612172 0.000030865 -0.000219525 32 1 0.000173519 0.000050047 0.000090548 33 1 0.000084597 0.000538528 0.000103707 34 1 -0.000143002 -0.000727572 -0.000112637 35 1 0.000363903 0.000772235 0.000989314 36 1 -0.000693044 -0.000138059 -0.000649931 37 1 0.000558112 -0.000186584 0.001569207 38 28 0.007745314 0.007014512 -0.012367608 ------------------------------------------------------------------- Cartesian Forces: Max 0.017826894 RMS 0.003882966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008681895 RMS 0.001953711 Search for a local minimum. Step number 3 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.77D-02 DEPred=-2.39D-02 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 5.0454D-01 1.0304D+00 Trust test= 7.38D-01 RLast= 3.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00599 0.00642 0.00652 0.00700 Eigenvalues --- 0.00700 0.00711 0.00927 0.01475 0.01764 Eigenvalues --- 0.01890 0.02211 0.02639 0.03100 0.03502 Eigenvalues --- 0.03693 0.04166 0.04391 0.04497 0.04578 Eigenvalues --- 0.04769 0.04824 0.04986 0.05025 0.05157 Eigenvalues --- 0.05301 0.05730 0.05770 0.05870 0.05893 Eigenvalues --- 0.06031 0.06037 0.06107 0.06271 0.06522 Eigenvalues --- 0.06998 0.07265 0.07480 0.07675 0.07758 Eigenvalues --- 0.07790 0.08048 0.08134 0.08171 0.08800 Eigenvalues --- 0.09079 0.09265 0.09281 0.09440 0.10137 Eigenvalues --- 0.10465 0.11021 0.11389 0.12374 0.12834 Eigenvalues --- 0.14066 0.14187 0.15499 0.15938 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16633 0.17360 0.18170 Eigenvalues --- 0.22498 0.27269 0.27786 0.27978 0.28134 Eigenvalues --- 0.28286 0.29729 0.30211 0.31321 0.32059 Eigenvalues --- 0.32530 0.32540 0.32585 0.32679 0.32721 Eigenvalues --- 0.32752 0.32863 0.32960 0.33015 0.33181 Eigenvalues --- 0.33187 0.33222 0.33223 0.33492 0.33496 Eigenvalues --- 0.33533 0.33556 0.33602 0.33657 0.33701 Eigenvalues --- 0.33717 0.33730 0.33888 0.34250 0.34704 Eigenvalues --- 0.35070 0.35151 0.86839 RFO step: Lambda=-1.74075830D-02 EMin= 5.02965139D-03 Quartic linear search produced a step of 0.39255. Iteration 1 RMS(Cart)= 0.04494256 RMS(Int)= 0.00862171 Iteration 2 RMS(Cart)= 0.00875824 RMS(Int)= 0.00150788 Iteration 3 RMS(Cart)= 0.00033189 RMS(Int)= 0.00148197 Iteration 4 RMS(Cart)= 0.00000465 RMS(Int)= 0.00148197 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00148197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87640 0.00070 -0.00249 -0.00334 -0.00452 3.87188 R2 4.28059 -0.00779 -0.04892 -0.19052 -0.24017 4.04042 R3 3.83210 0.00308 -0.00272 0.00741 0.00457 3.83667 R4 3.88928 0.00109 -0.00098 -0.00010 -0.00047 3.88881 R5 4.35115 -0.00746 -0.02915 -0.16031 -0.19044 4.16071 R6 2.79886 0.00462 0.00356 0.01480 0.01835 2.81722 R7 2.80493 0.00415 0.00226 0.01632 0.01809 2.82302 R8 2.82700 0.00342 0.00168 0.02832 0.02962 2.85661 R9 2.78966 0.00267 -0.00060 -0.00980 -0.00953 2.78012 R10 2.78118 -0.00046 -0.00230 -0.00581 -0.00811 2.77307 R11 2.78157 -0.00094 -0.00396 -0.01036 -0.01650 2.76507 R12 4.22102 0.00868 0.01600 0.12689 0.14436 4.36538 R13 2.81955 0.00103 0.00091 0.00727 0.00720 2.82675 R14 2.78924 0.00123 0.00047 0.00456 0.00503 2.79427 R15 2.76956 0.00733 -0.00119 0.00656 0.00476 2.77432 R16 4.19048 -0.00530 -0.03074 -0.17917 -0.20877 3.98171 R17 2.09476 -0.00096 0.00006 -0.00445 -0.00439 2.09036 R18 2.08063 -0.00033 -0.00031 -0.00130 -0.00161 2.07902 R19 2.06583 0.00094 -0.00318 0.00598 0.00280 2.06862 R20 2.88763 0.00374 0.00161 0.00403 0.00630 2.89394 R21 2.08730 -0.00014 -0.00091 -0.00103 -0.00194 2.08536 R22 2.09885 -0.00066 -0.00014 -0.00201 -0.00215 2.09670 R23 2.08018 -0.00014 0.00030 0.00012 0.00042 2.08060 R24 2.08971 0.00018 0.00054 0.00172 0.00226 2.09196 R25 2.09921 -0.00003 0.00111 0.00205 0.00316 2.10237 R26 2.08319 0.00014 0.00027 0.00074 0.00102 2.08420 R27 2.08109 -0.00097 -0.00009 -0.00342 -0.00350 2.07758 R28 2.88757 0.00056 -0.00225 0.00231 0.00024 2.88781 R29 2.08826 -0.00016 0.00029 -0.00005 0.00024 2.08850 R30 2.10186 -0.00038 0.00096 0.00060 0.00156 2.10342 R31 2.07885 -0.00006 0.00029 -0.00060 -0.00030 2.07855 R32 2.08707 -0.00009 -0.00006 -0.00028 -0.00033 2.08674 R33 2.07894 -0.00049 -0.00021 -0.00212 -0.00232 2.07662 R34 2.08002 -0.00015 -0.00017 -0.00073 -0.00090 2.07912 R35 2.09560 -0.00024 0.00011 -0.00061 -0.00050 2.09510 R36 2.86300 0.00142 -0.00391 -0.00782 -0.01272 2.85028 R37 2.08915 -0.00003 -0.00014 -0.00065 -0.00078 2.08837 R38 2.09912 -0.00031 -0.00006 -0.00053 -0.00060 2.09852 R39 2.07693 -0.00089 -0.00023 -0.00335 -0.00358 2.07336 R40 2.08574 -0.00074 -0.00033 -0.00311 -0.00344 2.08230 A1 1.77308 0.00818 0.01748 0.08852 0.10376 1.87684 A2 1.72702 -0.00280 -0.01352 -0.03817 -0.04685 1.68017 A3 1.72655 -0.00169 -0.01543 -0.03307 -0.04584 1.68070 A4 1.82311 0.00623 0.01461 0.07282 0.08420 1.90731 A5 1.91509 -0.00169 0.00019 -0.03571 -0.03598 1.87912 A6 1.84961 0.00175 -0.02050 0.01557 -0.00685 1.84276 A7 1.94131 -0.00048 -0.00071 -0.03538 -0.03796 1.90335 A8 1.92643 0.00026 0.00136 -0.00409 -0.00311 1.92332 A9 1.98763 0.00072 -0.00164 0.01427 0.01106 1.99869 A10 1.91508 -0.00184 0.00208 -0.03614 -0.03272 1.88236 A11 1.91809 -0.00018 0.00013 0.01071 0.01206 1.93016 A12 1.90510 0.00134 -0.00048 0.02728 0.02545 1.93055 A13 1.80696 -0.00030 -0.00159 -0.01162 -0.01286 1.79411 A14 1.91322 0.00006 -0.00066 -0.01336 -0.01682 1.89641 A15 1.98256 -0.00243 -0.00455 0.00517 0.00195 1.98451 A16 1.92345 0.00222 0.00636 0.04248 0.04953 1.97298 A17 1.91903 0.00028 0.00119 -0.01244 -0.01044 1.90859 A18 1.96354 -0.00030 -0.00194 0.03638 0.03345 1.99699 A19 1.75891 0.00012 -0.00046 -0.05884 -0.05939 1.69952 A20 1.90858 0.00015 -0.00640 -0.00038 -0.00680 1.90178 A21 1.90449 -0.00078 -0.00012 -0.00511 -0.00527 1.89922 A22 1.94261 -0.00090 0.00729 -0.01164 -0.00437 1.93824 A23 1.90435 0.00065 0.00010 0.00728 0.00734 1.91169 A24 1.90173 0.00020 -0.00206 0.00350 0.00144 1.90317 A25 1.90173 0.00071 0.00118 0.00674 0.00788 1.90961 A26 1.95043 -0.00035 0.00103 0.01533 0.01708 1.96751 A27 1.85072 0.00108 -0.00098 0.00921 0.00834 1.85906 A28 1.94472 -0.00230 -0.00276 -0.03691 -0.04038 1.90435 A29 1.91620 -0.00078 0.00650 -0.01221 -0.00646 1.90974 A30 1.91574 0.00232 -0.00384 0.02271 0.01927 1.93501 A31 1.88379 -0.00004 0.00044 0.00069 0.00118 1.88497 A32 1.89753 0.00448 0.01229 -0.02457 -0.01151 1.88602 A33 1.91431 -0.00045 -0.00664 0.02525 0.01881 1.93311 A34 1.94896 -0.00199 0.00223 -0.00082 0.00066 1.94962 A35 1.96190 -0.00283 -0.00509 0.00998 0.00505 1.96695 A36 1.89108 -0.00019 -0.00263 0.00028 -0.00307 1.88801 A37 1.85046 0.00076 -0.00044 -0.00964 -0.00998 1.84048 A38 1.94519 -0.00037 0.00160 0.00024 0.00184 1.94703 A39 1.89702 0.00081 -0.00019 0.00507 0.00487 1.90189 A40 1.90320 0.00059 0.00016 0.00435 0.00450 1.90770 A41 1.90988 -0.00031 -0.00059 -0.00348 -0.00408 1.90580 A42 1.91562 -0.00020 -0.00046 -0.00267 -0.00314 1.91248 A43 1.89208 -0.00053 -0.00057 -0.00353 -0.00411 1.88797 A44 1.93945 -0.00041 -0.00311 -0.01425 -0.01869 1.92076 A45 1.85817 -0.00017 0.00018 0.00354 0.00341 1.86158 A46 1.95482 0.00095 0.00396 0.01498 0.01990 1.97472 A47 1.89490 0.00011 -0.00171 0.00001 -0.00009 1.89480 A48 1.92518 -0.00037 0.00100 -0.00324 -0.00292 1.92226 A49 1.88849 -0.00012 -0.00045 -0.00084 -0.00158 1.88691 A50 1.94079 0.00025 0.00034 0.00264 0.00412 1.94491 A51 1.91900 -0.00063 -0.00053 -0.00855 -0.01001 1.90899 A52 1.91193 -0.00033 -0.00141 -0.00531 -0.00656 1.90536 A53 1.94870 -0.00005 0.00122 -0.00141 0.00033 1.94903 A54 1.89052 0.00074 -0.00028 0.01231 0.01083 1.90135 A55 1.85028 0.00003 0.00062 0.00043 0.00117 1.85145 A56 1.90899 0.00032 0.00051 0.00406 0.00458 1.91356 A57 1.91019 -0.00004 -0.00053 -0.00098 -0.00152 1.90867 A58 1.92946 -0.00076 -0.00117 -0.00860 -0.00978 1.91968 A59 1.90200 0.00015 0.00063 0.00470 0.00532 1.90732 A60 1.89934 0.00013 -0.00002 0.00011 0.00010 1.89944 A61 1.91361 0.00020 0.00060 0.00091 0.00148 1.91509 A62 1.90773 0.00328 -0.00298 -0.00196 -0.00652 1.90121 A63 1.86816 -0.00057 0.00727 -0.00147 0.00621 1.87437 A64 1.94840 -0.00129 -0.00664 0.00004 -0.00635 1.94205 A65 1.90891 0.00104 0.00597 0.00769 0.01435 1.92327 A66 1.94179 -0.00304 -0.00359 -0.00704 -0.01069 1.93110 A67 1.88698 0.00068 0.00095 0.00327 0.00410 1.89108 A68 1.95356 -0.00361 0.00807 -0.02873 -0.02025 1.93331 A69 1.90968 0.00181 0.00045 -0.00297 -0.00261 1.90707 A70 1.90901 0.00041 -0.00842 0.01446 0.00595 1.91496 A71 1.94312 -0.00072 -0.00413 0.01276 0.00812 1.95124 A72 1.89442 0.00318 0.00268 0.00868 0.01159 1.90601 A73 1.85093 -0.00087 0.00078 -0.00238 -0.00163 1.84930 A74 1.68191 -0.00481 -0.01338 -0.04246 -0.05277 1.62914 A75 1.78804 0.00060 -0.00854 -0.02431 -0.03241 1.75563 A76 1.61297 0.00116 -0.00408 -0.01633 -0.01646 1.59651 A77 1.90012 -0.00243 -0.00972 -0.01290 -0.03346 1.86666 A78 2.89611 0.00564 0.02440 0.06100 0.08657 2.98268 A79 1.39190 -0.00082 -0.00008 0.00248 -0.00100 1.39091 D1 0.97400 -0.00251 0.01075 -0.01170 -0.00376 0.97024 D2 -0.46217 0.00163 -0.00341 0.00251 0.00096 -0.46121 D3 1.47462 -0.00213 -0.01971 -0.02778 -0.05189 1.42272 D4 2.87147 -0.00271 -0.02078 -0.02887 -0.05616 2.81530 D5 -1.09701 0.00776 0.00608 0.09226 0.09852 -0.99848 D6 0.76144 0.00050 0.01044 -0.00093 0.00752 0.76896 D7 -0.17572 -0.00209 -0.00643 -0.01056 -0.01836 -0.19408 D8 -2.01713 -0.00037 0.01072 0.03473 0.04041 -1.97672 D9 2.06372 -0.00227 -0.01436 -0.11534 -0.13167 1.93205 D10 1.11433 -0.00016 0.00109 -0.00115 -0.00035 1.11397 D11 -3.08709 0.00025 -0.00272 0.00442 0.00142 -3.08567 D12 -0.98773 0.00006 0.00316 0.00215 0.00504 -0.98269 D13 -0.98327 0.00030 0.01432 0.05124 0.06583 -0.91744 D14 1.09850 0.00071 0.01051 0.05681 0.06760 1.16610 D15 -3.08532 0.00053 0.01639 0.05453 0.07122 -3.01410 D16 3.11703 -0.00067 0.03511 0.04864 0.08298 -3.08318 D17 1.02956 -0.00020 0.02729 0.04917 0.07580 1.10536 D18 -1.01582 0.00042 0.02881 0.06229 0.09046 -0.92536 D19 -1.12530 0.00015 0.00935 0.02450 0.03345 -1.09184 D20 3.07042 0.00062 0.00153 0.02502 0.02628 3.09670 D21 1.02505 0.00123 0.00304 0.03815 0.04093 1.06598 D22 -1.83083 -0.00317 -0.01471 -0.03685 -0.05178 -1.88261 D23 2.28991 -0.00103 -0.01530 -0.03110 -0.04643 2.24348 D24 0.26936 -0.00123 -0.01170 -0.03470 -0.04634 0.22301 D25 2.37193 -0.00194 -0.00154 0.01599 0.01378 2.38571 D26 0.20948 0.00020 -0.00213 0.02173 0.01913 0.22861 D27 -1.81107 0.00001 0.00147 0.01814 0.01922 -1.79185 D28 -1.77655 -0.00083 -0.00149 0.04276 0.04234 -1.73421 D29 2.35504 0.00006 0.00095 0.03020 0.03158 2.38662 D30 0.30901 0.00062 0.00433 0.02668 0.03158 0.34059 D31 2.33960 -0.00133 -0.00152 0.02109 0.02030 2.35990 D32 0.18801 -0.00044 0.00093 0.00853 0.00954 0.19754 D33 -1.85802 0.00011 0.00431 0.00501 0.00953 -1.84849 D34 0.32364 -0.00017 0.00009 0.05087 0.05111 0.37476 D35 -1.82795 0.00072 0.00253 0.03831 0.04035 -1.78760 D36 2.40920 0.00127 0.00591 0.03478 0.04035 2.44955 D37 -1.13840 -0.00058 0.00211 -0.00686 -0.00422 -1.14262 D38 0.96782 -0.00066 0.00225 -0.00771 -0.00493 0.96289 D39 3.02729 -0.00049 0.00155 -0.00658 -0.00449 3.02280 D40 1.06811 0.00041 0.00108 0.01638 0.01678 1.08490 D41 -3.10885 0.00033 0.00123 0.01553 0.01608 -3.09278 D42 -1.04938 0.00049 0.00053 0.01666 0.01651 -1.03287 D43 3.03861 0.00067 -0.00100 0.02297 0.02212 3.06072 D44 -1.13836 0.00059 -0.00085 0.02212 0.02141 -1.11695 D45 0.92112 0.00076 -0.00155 0.02324 0.02184 0.94296 D46 -1.16800 0.00034 -0.00632 -0.00658 -0.01156 -1.17956 D47 3.05491 0.00053 -0.00268 -0.00099 -0.00345 3.05147 D48 0.99397 0.00026 -0.00441 -0.01040 -0.01489 0.97909 D49 2.94367 -0.00039 -0.00701 -0.02016 -0.02553 2.91814 D50 0.88339 -0.00020 -0.00337 -0.01457 -0.01742 0.86597 D51 -1.17755 -0.00048 -0.00509 -0.02399 -0.02886 -1.20641 D52 0.91056 -0.00170 -0.00569 -0.05037 -0.05360 0.85697 D53 -1.14971 -0.00151 -0.00204 -0.04478 -0.04548 -1.19520 D54 3.07253 -0.00179 -0.00377 -0.05420 -0.05692 3.01561 D55 -3.11733 0.00129 -0.00198 0.01286 0.01280 -3.10454 D56 -1.34983 -0.00447 -0.02348 -0.04704 -0.06462 -1.41445 D57 1.59109 0.00037 0.00077 0.02491 0.02418 1.61527 D58 -1.00423 0.00131 0.00068 0.00248 0.00413 -1.00010 D59 0.76328 -0.00445 -0.02083 -0.05741 -0.07329 0.68999 D60 -2.57899 0.00039 0.00343 0.01453 0.01551 -2.56348 D61 1.03802 0.00154 -0.00020 0.02103 0.02278 1.06079 D62 2.80552 -0.00421 -0.02171 -0.03886 -0.05464 2.75088 D63 -0.53675 0.00063 0.00254 0.03309 0.03416 -0.50259 D64 -1.81767 -0.00110 0.00206 -0.03050 -0.02691 -1.84459 D65 2.29814 -0.00075 0.00064 -0.02442 -0.02307 2.27507 D66 0.27144 -0.00023 0.00101 -0.01697 -0.01511 0.25632 D67 2.31116 0.00022 0.00430 -0.00782 -0.00226 2.30890 D68 0.14379 0.00057 0.00288 -0.00175 0.00158 0.14537 D69 -1.88291 0.00109 0.00325 0.00570 0.00954 -1.87337 D70 0.35253 0.00008 0.00348 0.03537 0.03960 0.39213 D71 -1.81484 0.00043 0.00205 0.04144 0.04344 -1.77140 D72 2.44164 0.00095 0.00243 0.04890 0.05140 2.49305 D73 0.91606 0.00157 0.00303 0.01580 0.01850 0.93456 D74 2.99864 0.00193 0.00379 0.02338 0.02684 3.02548 D75 -1.17502 0.00167 0.00346 0.01842 0.02156 -1.15346 D76 3.10735 -0.00127 -0.00240 0.00433 0.00246 3.10981 D77 -1.09326 -0.00092 -0.00164 0.01192 0.01081 -1.08245 D78 1.01627 -0.00118 -0.00197 0.00695 0.00552 1.02179 D79 -1.23062 -0.00112 -0.00333 -0.05438 -0.05792 -1.28854 D80 0.85196 -0.00077 -0.00257 -0.04680 -0.04958 0.80238 D81 2.96149 -0.00103 -0.00290 -0.05177 -0.05486 2.90663 D82 -1.13734 0.00146 0.00944 0.01060 0.01944 -1.11791 D83 3.08013 -0.00122 -0.00010 0.00334 0.00239 3.08252 D84 1.01844 -0.00097 -0.00208 0.00026 -0.00282 1.01562 D85 2.99467 0.00291 0.01270 0.03380 0.04768 3.04234 D86 0.92896 0.00023 0.00315 0.02654 0.03063 0.95959 D87 -1.13273 0.00048 0.00117 0.02347 0.02542 -1.10731 D88 0.91912 0.00307 0.01466 0.02801 0.04344 0.96256 D89 -1.14659 0.00039 0.00511 0.02076 0.02639 -1.12020 D90 3.07491 0.00064 0.00313 0.01768 0.02118 3.09609 D91 -1.68199 -0.00099 0.00433 -0.01735 -0.01181 -1.69380 D92 2.35510 -0.00008 0.01399 0.09106 0.10596 2.46105 D93 0.10202 -0.00058 -0.00364 -0.03918 -0.04182 0.06020 D94 0.45894 0.00050 0.00674 0.02191 0.03054 0.48948 D95 -1.78715 0.00141 0.01640 0.13032 0.14830 -1.63885 D96 2.24295 0.00091 -0.00123 0.00008 0.00053 2.24349 D97 2.50195 0.00077 0.00704 -0.01018 -0.00186 2.50009 D98 0.25585 0.00168 0.01670 0.09823 0.11591 0.37176 D99 -1.99723 0.00118 -0.00093 -0.03201 -0.03186 -2.02909 D100 -0.85111 -0.00062 0.00879 -0.00799 -0.00010 -0.85121 D101 1.27168 0.00007 0.00570 0.01337 0.01894 1.29062 D102 -2.97243 -0.00076 0.00044 0.00751 0.00768 -2.96475 D103 1.19734 0.00001 0.01226 0.00503 0.01665 1.21399 D104 -2.96306 0.00070 0.00918 0.02640 0.03569 -2.92737 D105 -0.92398 -0.00013 0.00392 0.02053 0.02443 -0.89955 D106 -3.01780 0.00090 0.01444 0.01223 0.02585 -2.99196 D107 -0.89501 0.00159 0.01135 0.03359 0.04489 -0.85012 D108 1.14407 0.00075 0.00610 0.02773 0.03363 1.17770 D109 -0.88267 0.00065 0.00025 -0.00023 0.00042 -0.88224 D110 1.26778 -0.00003 0.00070 -0.01042 -0.00931 1.25847 D111 -2.98447 0.00042 0.00197 -0.00322 -0.00105 -2.98552 D112 1.15525 0.00028 -0.00237 -0.00407 -0.00604 1.14921 D113 -2.97749 -0.00040 -0.00192 -0.01425 -0.01578 -2.99327 D114 -0.94655 0.00005 -0.00066 -0.00705 -0.00752 -0.95407 D115 -3.06142 -0.00001 -0.00336 -0.00696 -0.00970 -3.07112 D116 -0.91097 -0.00069 -0.00291 -0.01715 -0.01944 -0.93040 D117 1.11997 -0.00024 -0.00165 -0.00995 -0.01118 1.10879 D118 -0.91111 -0.00126 -0.01786 -0.03190 -0.04973 -0.96084 D119 1.23247 -0.00206 -0.01442 -0.04724 -0.06183 1.17064 D120 -3.01978 -0.00162 -0.01419 -0.03765 -0.05199 -3.07178 D121 1.12899 0.00053 -0.00744 -0.03040 -0.03777 1.09121 D122 -3.01062 -0.00027 -0.00401 -0.04574 -0.04987 -3.06049 D123 -0.97969 0.00017 -0.00377 -0.03615 -0.04004 -1.01972 D124 -3.07080 0.00015 -0.00463 -0.02578 -0.03017 -3.10097 D125 -0.92722 -0.00065 -0.00120 -0.04112 -0.04226 -0.96949 D126 1.10371 -0.00021 -0.00096 -0.03153 -0.03243 1.07128 Item Value Threshold Converged? Maximum Force 0.008682 0.000450 NO RMS Force 0.001954 0.000300 NO Maximum Displacement 0.265406 0.001800 NO RMS Displacement 0.052460 0.001200 NO Predicted change in Energy=-6.473759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.340904 -1.442431 -0.617237 2 16 0 -3.031909 -0.774532 0.327460 3 16 0 -3.203239 0.955292 -0.721538 4 16 0 -1.341886 1.692921 -0.246037 5 7 0 1.561209 1.488523 -0.324944 6 7 0 0.932241 -0.353964 1.700390 7 7 0 1.685200 -1.290387 -0.866783 8 6 0 1.427541 2.747017 -1.112876 9 6 0 1.721958 1.867650 1.111054 10 6 0 1.951826 0.657150 2.020478 11 6 0 -0.162048 -0.296686 2.676429 12 6 0 1.446435 -1.718840 1.583327 13 6 0 2.351089 -1.834565 0.357158 14 6 0 1.269000 -2.422671 -1.721862 15 6 0 2.533846 -0.379417 -1.644776 16 6 0 2.837420 0.839470 -0.809830 17 1 0 2.365963 3.326325 -1.026945 18 1 0 1.250232 2.488324 -2.167395 19 1 0 0.596610 3.356158 -0.743011 20 1 0 0.789050 2.377240 1.407308 21 1 0 2.554422 2.595300 1.203654 22 1 0 2.964131 0.236108 1.919589 23 1 0 1.876675 0.995824 3.071736 24 1 0 0.182504 -0.585005 3.694206 25 1 0 -0.562198 0.730634 2.706552 26 1 0 -0.970018 -0.970135 2.356500 27 1 0 0.570058 -2.376163 1.437297 28 1 0 1.988373 -2.061694 2.493109 29 1 0 3.310657 -1.319189 0.510258 30 1 0 2.597990 -2.898276 0.193040 31 1 0 0.660184 -3.124426 -1.134951 32 1 0 0.673676 -2.042944 -2.565598 33 1 0 2.161959 -2.956953 -2.104396 34 1 0 1.967229 -0.091168 -2.548733 35 1 0 3.472818 -0.878382 -1.965019 36 1 0 3.469780 0.595182 0.052861 37 1 0 3.413853 1.558373 -1.414064 38 28 0 0.147089 0.081241 -0.428109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.048911 0.000000 3 S 3.037803 2.030281 0.000000 4 S 3.157249 3.045226 2.057871 0.000000 5 N 4.134995 5.161762 4.810571 2.911352 0.000000 6 N 3.423936 4.216195 4.968106 3.626289 2.809330 7 N 3.040180 4.893203 5.381543 4.295196 2.833955 8 C 5.045930 5.861959 4.980717 3.087435 1.490809 9 C 4.829570 5.494942 5.333700 3.355498 1.493877 10 C 4.712520 5.454689 5.846558 4.130188 2.518882 11 C 3.681123 3.739264 4.728897 3.727112 3.894205 12 C 3.562041 4.745996 5.838052 4.770893 3.733878 13 C 3.838492 5.486457 6.308522 5.142477 3.483114 14 C 2.998777 5.041220 5.693172 5.092434 4.163436 15 C 4.147230 5.918062 5.962211 4.612197 2.485393 16 C 4.764720 6.192532 6.042415 4.302655 1.511654 17 H 6.053904 6.912920 6.060618 4.126254 2.125547 18 H 4.956592 5.933570 4.926875 3.323155 2.119183 19 H 5.176508 5.601309 4.494828 2.602136 2.143197 20 H 4.819271 5.069464 4.742604 2.782576 2.094456 21 H 5.898515 6.582596 6.288613 4.254070 2.132613 22 H 5.271271 6.285600 6.747535 5.035278 2.928253 23 H 5.468676 5.895711 6.340039 4.674687 3.446695 24 H 4.652364 4.658686 5.773610 4.799816 4.727993 25 H 4.046747 3.745007 4.333286 3.201826 3.777992 26 H 3.033764 2.899424 4.262495 3.742105 4.431958 27 H 2.957150 4.095256 5.476945 4.800686 4.361613 28 H 4.598023 5.616943 6.810946 5.717576 4.552793 29 H 4.787844 6.368532 7.008668 5.593831 3.411946 30 H 4.276788 6.018647 7.024293 6.065848 4.537315 31 H 2.664861 4.614347 5.633919 5.292002 4.769408 32 H 2.866228 4.869293 5.236454 4.837308 4.275454 33 H 4.095786 6.136216 6.782573 6.111609 4.825931 34 H 4.062061 5.807827 5.582783 4.408586 2.757810 35 H 5.030565 6.897660 7.034084 5.722576 3.456346 36 H 5.267217 6.650073 6.727448 4.944341 2.140896 37 H 5.678686 7.072708 6.680510 4.898923 2.150198 38 Ni 2.138099 3.377760 3.474876 2.201752 1.997704 6 7 8 9 10 6 N 0.000000 7 N 2.834468 0.000000 8 C 4.216144 4.053095 0.000000 9 C 2.430337 3.726444 2.409529 0.000000 10 C 1.471177 3.492888 3.802673 1.531405 0.000000 11 C 1.467448 4.117538 5.113683 3.268674 2.410092 12 C 1.463210 2.498724 5.216679 3.627928 2.468167 13 C 2.451444 1.495851 4.899472 3.830216 3.022364 14 C 4.013073 1.478664 5.207846 5.161146 4.894553 15 C 3.708898 1.468107 3.358782 3.647338 3.853221 16 C 3.369747 2.422219 2.391303 2.447693 2.971222 17 H 4.799838 4.669381 1.106173 2.667118 4.072198 18 H 4.810351 4.019881 1.100169 3.369865 4.624253 19 H 4.455094 4.773964 1.094669 2.630518 4.093669 20 H 2.750614 4.407500 2.625972 1.103524 2.164887 21 H 3.402408 4.487853 2.580541 1.109525 2.187864 22 H 2.127160 3.424868 4.226301 2.204235 1.101007 23 H 2.143473 4.558000 4.558440 2.151347 1.107019 24 H 2.142613 4.853687 5.980010 3.880478 2.734011 25 H 2.102870 4.680176 4.755301 3.009283 2.606993 26 H 2.104456 4.188352 5.621572 4.104984 3.361271 27 H 2.071154 2.780511 5.786677 4.409450 3.383840 28 H 2.158740 3.460592 6.036667 4.173822 2.759860 29 H 2.829299 2.130536 4.765996 3.611213 2.834273 30 H 3.394163 2.131131 5.911404 4.931960 4.049458 31 H 3.973491 2.118082 5.921415 5.576085 5.091698 32 H 4.595450 2.115537 5.061861 5.468950 5.473233 33 H 4.771179 2.129889 5.835902 5.814595 5.488213 34 H 4.381245 2.084856 3.226180 4.158265 4.630109 35 H 4.490519 2.138094 4.248861 4.479779 4.533813 36 H 3.170857 2.754241 3.187487 2.407037 2.485868 37 H 4.417608 3.376861 2.334314 3.055222 3.840027 38 Ni 2.310059 2.107032 3.035592 2.835576 3.095856 11 12 13 14 15 11 C 0.000000 12 C 2.409276 0.000000 13 C 3.749660 1.528163 0.000000 14 C 5.090449 3.383953 2.416424 0.000000 15 C 5.093870 3.660214 2.481652 2.404300 0.000000 16 C 4.737263 3.769216 2.957844 3.732734 1.508303 17 H 5.764724 5.754367 5.343290 5.893826 3.760642 18 H 5.763111 5.639737 5.125682 4.931199 3.185080 19 H 5.060772 5.647093 5.588575 5.899587 4.303555 20 H 3.108881 4.152229 4.613250 5.749886 4.467515 21 H 4.232241 4.470301 4.514599 5.949032 4.118607 22 H 3.260318 2.497658 2.665463 4.816922 3.642625 23 H 2.446067 3.125679 3.950330 5.918949 4.956678 24 H 1.112526 2.709042 4.171337 5.821622 5.837449 25 H 1.102912 3.360976 4.537305 5.736503 5.454517 26 H 1.099410 2.645297 3.971694 4.874022 5.351282 27 H 2.528962 1.105186 2.152232 3.235888 4.164449 28 H 2.788040 1.113080 2.178402 4.291127 4.499965 29 H 4.218707 2.187813 1.099919 3.219999 2.476041 30 H 4.533575 2.156397 1.104254 2.378920 3.118707 31 H 4.816513 3.159573 2.597940 1.098900 3.362381 32 H 5.588086 4.232704 3.376336 1.100225 2.659975 33 H 5.944268 3.955276 2.711969 1.108677 2.644474 34 H 5.646095 4.471518 3.410423 2.570437 1.105115 35 H 5.923990 4.171733 2.750466 2.701993 1.110491 36 H 4.568229 3.433795 2.692162 4.135276 2.169744 37 H 5.741120 4.857491 3.972244 4.532532 2.140718 38 Ni 3.142698 2.995741 3.023999 3.033489 2.718288 16 17 18 19 20 16 C 0.000000 17 H 2.540445 0.000000 18 H 2.660990 1.802146 0.000000 19 H 3.370373 1.792239 1.791432 0.000000 20 H 3.387662 3.051721 3.606040 2.370482 0.000000 21 H 2.686475 2.354886 3.616121 2.863815 1.790408 22 H 2.798183 4.311533 4.971254 4.735959 3.094812 23 H 4.001754 4.740235 5.483474 4.664980 2.421066 24 H 5.418861 6.508093 6.704011 5.949214 3.791135 25 H 4.892258 5.408395 5.489056 4.487281 2.495038 26 H 5.272276 6.405938 6.111961 5.547802 3.898744 27 H 4.531093 6.466540 6.092592 6.133022 4.758539 28 H 4.477391 6.447023 6.554983 6.462398 4.724560 29 H 2.574178 4.983597 5.090415 5.549379 4.563637 30 H 3.877347 6.347272 6.033536 6.633224 5.707695 31 H 4.534152 6.673345 5.737339 6.492737 6.062014 32 H 4.009093 5.836124 4.585125 5.698954 5.944352 33 H 4.067552 6.378252 5.521436 6.645228 6.532270 34 H 2.155714 3.762192 2.704308 4.125929 4.809512 35 H 2.165458 4.447996 4.039251 5.262813 5.401321 36 H 1.097174 3.137441 3.666049 4.063435 3.492359 37 H 1.101906 2.091312 2.472564 3.408695 3.939578 38 Ni 2.821082 3.976503 3.167979 3.320590 3.008734 21 22 23 24 25 21 H 0.000000 22 H 2.499243 0.000000 23 H 2.550960 1.757036 0.000000 24 H 4.684356 3.400138 2.399314 0.000000 25 H 3.930521 3.646761 2.480279 1.805810 0.000000 26 H 5.144226 4.138048 3.532736 1.807233 1.783668 27 H 5.357960 3.576052 3.968493 2.907246 3.541920 28 H 4.865254 2.561429 3.113792 2.623815 3.787884 29 H 4.046717 2.127262 3.738551 4.523482 4.901478 30 H 5.585931 3.597137 4.896040 4.841896 5.428952 31 H 6.463163 5.092305 6.012697 5.477006 5.577889 32 H 6.265603 5.527854 6.516200 6.446083 6.084052 33 H 6.474932 5.199190 6.519063 6.570249 6.645641 34 H 4.652131 4.589862 5.725333 6.511791 5.889939 35 H 4.790658 4.073208 5.606177 6.552790 6.379174 36 H 2.482474 1.967051 3.436874 5.045634 4.828796 37 H 2.943856 3.614399 4.775121 6.413276 5.785638 38 Ni 3.844268 3.670340 4.009594 4.175957 3.278856 26 27 28 29 30 26 H 0.000000 27 H 2.278964 0.000000 28 H 3.156301 1.795897 0.000000 29 H 4.674893 3.080175 2.496286 0.000000 30 H 4.596625 2.435834 2.522265 1.761260 0.000000 31 H 4.414607 2.680388 4.007031 3.604248 2.360042 32 H 5.299028 4.018077 5.226786 4.115627 3.470542 33 H 5.801406 3.926202 4.687075 3.292142 2.339184 34 H 5.784576 4.802263 5.413279 3.559531 3.974297 35 H 6.198607 4.716473 4.845483 2.519445 3.082614 36 H 5.241066 4.376522 3.899790 1.974677 3.603320 37 H 6.311009 5.630099 5.513881 3.463240 4.807301 38 Ni 3.179208 3.114077 4.063989 3.584675 3.907718 31 32 33 34 35 31 H 0.000000 32 H 1.793471 0.000000 33 H 1.795327 1.806407 0.000000 34 H 3.592743 2.341580 2.906558 0.000000 35 H 3.693865 3.090647 2.461348 1.796448 0.000000 36 H 4.810428 4.651262 4.356813 3.081725 2.498648 37 H 5.439596 4.669485 4.736240 2.470057 2.498961 38 Ni 3.322528 3.059137 4.012513 2.799944 3.787273 36 37 38 36 H 0.000000 37 H 1.755772 0.000000 38 Ni 3.396431 3.718303 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.384873 -1.510064 -0.580531 2 16 0 -3.067975 -0.970274 0.455728 3 16 0 -3.367623 0.790361 -0.509888 4 16 0 -1.527981 1.602954 -0.073719 5 7 0 1.376209 1.552465 -0.271458 6 7 0 0.921983 -0.402457 1.694323 7 7 0 1.617383 -1.191459 -0.937806 8 6 0 1.148212 2.833935 -0.998345 9 6 0 1.575201 1.879553 1.172523 10 6 0 1.901666 0.645913 2.019137 11 6 0 -0.133798 -0.442373 2.712722 12 6 0 1.498773 -1.732876 1.498671 13 6 0 2.358211 -1.750721 0.235210 14 6 0 1.224466 -2.307341 -1.824864 15 6 0 2.387478 -0.206342 -1.707116 16 6 0 2.662858 0.990962 -0.832124 17 1 0 2.059137 3.456956 -0.922978 18 1 0 0.941954 2.610347 -2.055623 19 1 0 0.303314 3.383418 -0.571127 20 1 0 0.630571 2.327480 1.525795 21 1 0 2.373224 2.644832 1.265010 22 1 0 2.928927 0.282350 1.861741 23 1 0 1.851848 0.936381 3.086207 24 1 0 0.265279 -0.754419 3.703216 25 1 0 -0.583361 0.560738 2.802592 26 1 0 -0.919204 -1.142879 2.394710 27 1 0 0.651264 -2.428039 1.357563 28 1 0 2.093231 -2.084649 2.371495 29 1 0 3.296131 -1.193183 0.374056 30 1 0 2.651292 -2.792517 0.015798 31 1 0 0.675570 -3.063376 -1.246326 32 1 0 0.577532 -1.924276 -2.628128 33 1 0 2.127007 -2.778396 -2.263831 34 1 0 1.771361 0.089429 -2.575562 35 1 0 3.336667 -0.642358 -2.084104 36 1 0 3.340728 0.744168 -0.005459 37 1 0 3.177884 1.763150 -1.425984 38 28 0 0.031337 0.079397 -0.381957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4610647 0.2865733 0.2575723 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2731.1307879790 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51161 LenP2D= 106605. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.66D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999946 -0.008236 -0.005913 0.002463 Ang= -1.20 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 895. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 817 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 312. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1645 871. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.65D-02 DF= -1.10D-05 DXR= 7.62D-02 DFR= 5.84D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 2.45D-02 DF= -3.49D-06 DXR= 5.77D-02 DFR= 3.34D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 1.46D-02 DF= -4.63D-08 DXR= 6.81D-02 DFR= 4.66D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-04 Max=4.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.00D-05 Max=4.39D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.11D-05 Max=4.84D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.15D-04 Max=8.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.49D-05 Max=2.24D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.49D-05 Max=1.69D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.74D-05 Max=1.72D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-05 Max=8.70D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.57D-06 Max=3.80D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.15D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.06D-06 Max=1.55D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.76D-07 Max=5.39D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.32D-07 Max=4.38D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.03D-07 Max=2.51D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.00D-07 Max=1.38D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.14D-07 Max=7.99D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.49D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.53D-08 Max=1.57D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.20D-08 Max=5.74D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=7.00D-09 Max=2.82D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 19 iterations. Minimum is close to point 2 DX= 1.81D-03 DF= -6.94D-10 DXR= 1.81D-03 DFR= 3.26D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-06 Max=1.82D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.89D-06 Max=8.11D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.61D-06 Max=2.77D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-06 Max=2.23D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.18D-06 Max=9.17D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.83D-07 Max=8.49D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.39D-07 Max=2.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.03D-07 Max=1.42D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=8.66D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.79D-08 Max=3.70D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.04D-08 Max=1.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.13D-08 Max=6.34D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.98D-09 Max=3.48D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.32D-09 Max=2.16D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-09 Max=1.59D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.85D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.17D-10 Max=6.47D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.90D-10 Max=2.74D-08 NDo= 1 Linear equations converged to 3.209D-09 3.209D-08 after 17 iterations. Error on total polarization charges = 0.02125 SCF Done: E(RMN15L) = -3620.52150262 a.u. after 19 cycles Convg = 0.1757D-07 91 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51161 LenP2D= 106605. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007899464 -0.012192239 -0.000980420 2 16 -0.002745197 -0.005235528 0.001538881 3 16 -0.001763124 0.005373971 -0.002081903 4 16 -0.003406260 0.002531375 -0.000062099 5 7 0.018887151 0.000991578 -0.002943965 6 7 -0.001291262 -0.004477576 0.014570175 7 7 -0.013552569 -0.006101433 0.003495974 8 6 -0.000831505 0.000848487 -0.001756713 9 6 0.002459986 0.004490110 0.003628198 10 6 -0.001287852 0.002015318 -0.001642283 11 6 -0.000169629 0.000813357 0.000128320 12 6 -0.000199942 0.000371446 -0.002139126 13 6 0.004510804 -0.002978238 -0.001015767 14 6 0.002737675 -0.001634920 -0.003584414 15 6 0.004921698 0.000124209 -0.001489462 16 6 0.004818870 0.006544137 -0.002450023 17 1 -0.001091244 0.000109744 0.000248934 18 1 -0.000302969 -0.000057911 -0.000058606 19 1 -0.001532238 -0.000659881 0.000815751 20 1 -0.000535388 0.000133147 -0.000196137 21 1 -0.000282705 -0.000298860 0.000211697 22 1 -0.000552258 0.000250208 -0.001131115 23 1 -0.000595262 -0.000587565 0.000240916 24 1 -0.000083834 0.000393892 -0.000611861 25 1 -0.000231913 -0.000407813 0.000130157 26 1 -0.000161617 -0.000277813 -0.000016867 27 1 0.000121346 0.000137464 0.000602081 28 1 0.000330608 0.000540649 -0.000992460 29 1 -0.000287993 -0.000203820 0.000528932 30 1 0.000613711 0.000737289 -0.000357986 31 1 0.000250482 0.000308733 -0.000010382 32 1 0.000084109 -0.000318617 -0.000107440 33 1 -0.000153172 0.000846234 0.000015611 34 1 0.000003253 -0.000451687 0.000229781 35 1 0.000565162 0.000112575 0.000146929 36 1 -0.000427492 -0.000263134 -0.001571639 37 1 0.000123424 0.000172502 0.000372234 38 28 -0.001043390 0.008300611 -0.001703900 ------------------------------------------------------------------- Cartesian Forces: Max 0.018887151 RMS 0.003549157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015506871 RMS 0.002903435 Search for a local minimum. Step number 4 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.27D-03 DEPred=-6.47D-03 R= 5.05D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-01 DXNew= 8.4853D-01 1.9778D+00 Trust test= 5.05D-01 RLast= 6.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.00529 0.00625 0.00652 0.00687 Eigenvalues --- 0.00700 0.00746 0.00914 0.01424 0.01807 Eigenvalues --- 0.02029 0.02467 0.02585 0.03048 0.03533 Eigenvalues --- 0.03778 0.03930 0.04084 0.04459 0.04556 Eigenvalues --- 0.04707 0.04948 0.05009 0.05092 0.05191 Eigenvalues --- 0.05312 0.05739 0.05770 0.05937 0.05961 Eigenvalues --- 0.06014 0.06052 0.06062 0.06484 0.06766 Eigenvalues --- 0.07273 0.07426 0.07664 0.07679 0.07751 Eigenvalues --- 0.07777 0.07921 0.08124 0.08201 0.08817 Eigenvalues --- 0.09162 0.09278 0.09454 0.09648 0.10287 Eigenvalues --- 0.10789 0.11412 0.11854 0.12275 0.12813 Eigenvalues --- 0.13985 0.14257 0.14847 0.15928 0.15992 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16706 0.17247 0.17831 Eigenvalues --- 0.23261 0.27279 0.27828 0.27967 0.28077 Eigenvalues --- 0.28273 0.29779 0.30155 0.31331 0.32141 Eigenvalues --- 0.32526 0.32543 0.32574 0.32677 0.32717 Eigenvalues --- 0.32753 0.32864 0.32962 0.33016 0.33176 Eigenvalues --- 0.33188 0.33222 0.33223 0.33492 0.33495 Eigenvalues --- 0.33523 0.33556 0.33601 0.33652 0.33701 Eigenvalues --- 0.33717 0.33730 0.33868 0.34054 0.34703 Eigenvalues --- 0.35104 0.35207 0.87271 RFO step: Lambda=-9.62376628D-03 EMin= 4.93785517D-03 Quartic linear search produced a step of -0.33968. Iteration 1 RMS(Cart)= 0.05744856 RMS(Int)= 0.00158277 Iteration 2 RMS(Cart)= 0.00217199 RMS(Int)= 0.00071427 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00071426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87188 0.00206 0.00154 0.00733 0.00830 3.88018 R2 4.04042 0.01551 0.08158 -0.01224 0.06941 4.10983 R3 3.83667 0.00602 -0.00155 0.02262 0.02129 3.85796 R4 3.88881 0.00210 0.00016 0.00635 0.00641 3.89522 R5 4.16071 0.00513 0.06469 -0.07783 -0.01279 4.14792 R6 2.81722 0.00094 -0.00623 0.01478 0.00854 2.82576 R7 2.82302 0.00572 -0.00614 0.01929 0.01380 2.83681 R8 2.85661 -0.00346 -0.01006 0.00693 -0.00266 2.85395 R9 2.78012 0.00925 0.00324 0.01731 0.01978 2.79990 R10 2.77307 0.00026 0.00275 -0.00224 0.00051 2.77359 R11 2.76507 0.00184 0.00561 -0.00211 0.00412 2.76919 R12 4.36538 0.00630 -0.04904 0.14645 0.09705 4.46243 R13 2.82675 0.00225 -0.00245 0.00751 0.00507 2.83182 R14 2.79427 0.00192 -0.00171 0.00711 0.00540 2.79967 R15 2.77432 0.01398 -0.00162 0.04372 0.04247 2.81679 R16 3.98171 0.00709 0.07092 -0.05333 0.01696 3.99868 R17 2.09036 -0.00085 0.00149 -0.00499 -0.00350 2.08687 R18 2.07902 0.00012 0.00055 -0.00082 -0.00027 2.07874 R19 2.06862 0.00107 -0.00095 0.00604 0.00509 2.07372 R20 2.89394 0.00437 -0.00214 0.01507 0.01248 2.90641 R21 2.08536 0.00046 0.00066 0.00029 0.00095 2.08631 R22 2.09670 -0.00039 0.00073 -0.00268 -0.00195 2.09475 R23 2.08060 -0.00050 -0.00014 -0.00115 -0.00129 2.07931 R24 2.09196 0.00009 -0.00077 0.00107 0.00030 2.09227 R25 2.10237 -0.00069 -0.00107 -0.00069 -0.00176 2.10061 R26 2.08420 -0.00029 -0.00035 -0.00002 -0.00037 2.08383 R27 2.07758 0.00029 0.00119 -0.00247 -0.00128 2.07630 R28 2.88781 0.00161 -0.00008 0.00979 0.00927 2.89708 R29 2.08850 -0.00026 -0.00008 -0.00080 -0.00089 2.08761 R30 2.10342 -0.00082 -0.00053 -0.00211 -0.00264 2.10078 R31 2.07855 -0.00027 0.00010 -0.00084 -0.00074 2.07781 R32 2.08674 -0.00052 0.00011 -0.00121 -0.00109 2.08564 R33 2.07662 -0.00034 0.00079 -0.00225 -0.00146 2.07516 R34 2.07912 -0.00008 0.00031 -0.00065 -0.00035 2.07878 R35 2.09510 -0.00054 0.00017 -0.00167 -0.00150 2.09359 R36 2.85028 0.00763 0.00432 0.01435 0.01965 2.86993 R37 2.08837 -0.00031 0.00027 -0.00084 -0.00058 2.08779 R38 2.09852 0.00039 0.00020 -0.00005 0.00016 2.09868 R39 2.07336 -0.00142 0.00121 -0.00537 -0.00416 2.06920 R40 2.08230 -0.00003 0.00117 -0.00251 -0.00134 2.08096 A1 1.87684 0.00086 -0.03525 0.07237 0.03631 1.91315 A2 1.68017 0.00034 0.01591 0.00011 0.01327 1.69345 A3 1.68070 0.00245 0.01557 0.00453 0.01867 1.69937 A4 1.90731 0.00151 -0.02860 0.05285 0.02467 1.93198 A5 1.87912 0.00050 0.01222 -0.00241 0.00640 1.88552 A6 1.84276 -0.00001 0.00233 0.04583 0.04733 1.89008 A7 1.90335 0.00570 0.01289 0.03166 0.04514 1.94849 A8 1.92332 0.00161 0.00106 0.01000 0.01180 1.93512 A9 1.99869 -0.00209 -0.00376 -0.01220 -0.01614 1.98255 A10 1.88236 0.00128 0.01112 -0.01131 -0.00090 1.88146 A11 1.93016 0.00122 -0.00410 0.01990 0.01538 1.94553 A12 1.93055 -0.00203 -0.00865 0.00604 -0.00227 1.92827 A13 1.79411 -0.00022 0.00437 -0.01450 -0.00999 1.78412 A14 1.89641 0.00348 0.00571 -0.00216 0.00337 1.89978 A15 1.98451 -0.00653 -0.00066 -0.03394 -0.03540 1.94911 A16 1.97298 0.00033 -0.01682 0.02957 0.01277 1.98575 A17 1.90859 -0.00090 0.00354 -0.03021 -0.02741 1.88118 A18 1.99699 -0.00327 -0.01136 0.01804 0.00752 2.00451 A19 1.69952 0.00644 0.02017 0.01660 0.03693 1.73645 A20 1.90178 0.00111 0.00231 0.00736 0.00968 1.91146 A21 1.89922 0.00020 0.00179 -0.00386 -0.00213 1.89708 A22 1.93824 -0.00233 0.00149 -0.01961 -0.01815 1.92009 A23 1.91169 0.00023 -0.00249 0.00994 0.00743 1.91911 A24 1.90317 0.00050 -0.00049 0.00409 0.00364 1.90681 A25 1.90961 0.00030 -0.00268 0.00243 -0.00034 1.90927 A26 1.96751 -0.00326 -0.00580 0.00241 -0.00231 1.96520 A27 1.85906 0.00214 -0.00283 0.00377 0.00012 1.85918 A28 1.90435 -0.00013 0.01372 -0.02166 -0.00783 1.89651 A29 1.90974 -0.00070 0.00220 -0.01131 -0.00894 1.90079 A30 1.93501 0.00240 -0.00655 0.02295 0.01565 1.95065 A31 1.88497 -0.00037 -0.00040 0.00306 0.00284 1.88781 A32 1.88602 0.01316 0.00391 0.05244 0.05662 1.94264 A33 1.93311 -0.00254 -0.00639 -0.00595 -0.01241 1.92071 A34 1.94962 -0.00575 -0.00023 -0.01893 -0.01943 1.93019 A35 1.96695 -0.00762 -0.00171 -0.03598 -0.03763 1.92933 A36 1.88801 -0.00045 0.00104 0.00561 0.00655 1.89457 A37 1.84048 0.00252 0.00339 0.00017 0.00337 1.84385 A38 1.94703 -0.00021 -0.00062 -0.00249 -0.00311 1.94391 A39 1.90189 0.00055 -0.00165 0.00705 0.00540 1.90728 A40 1.90770 -0.00004 -0.00153 0.00359 0.00206 1.90976 A41 1.90580 -0.00018 0.00139 -0.00317 -0.00178 1.90403 A42 1.91248 0.00008 0.00107 -0.00184 -0.00077 1.91171 A43 1.88797 -0.00019 0.00140 -0.00314 -0.00175 1.88622 A44 1.92076 0.00075 0.00635 0.00135 0.00776 1.92852 A45 1.86158 -0.00070 -0.00116 0.00068 -0.00033 1.86125 A46 1.97472 0.00029 -0.00676 0.00671 -0.00024 1.97448 A47 1.89480 0.00051 0.00003 0.00673 0.00644 1.90124 A48 1.92226 -0.00101 0.00099 -0.01342 -0.01221 1.91006 A49 1.88691 0.00019 0.00054 -0.00142 -0.00082 1.88609 A50 1.94491 0.00027 -0.00140 0.00812 0.00626 1.95117 A51 1.90899 -0.00012 0.00340 -0.00998 -0.00624 1.90275 A52 1.90536 0.00011 0.00223 -0.00237 -0.00030 1.90507 A53 1.94903 -0.00110 -0.00011 -0.00845 -0.00881 1.94022 A54 1.90135 0.00101 -0.00368 0.01466 0.01146 1.91281 A55 1.85145 -0.00016 -0.00040 -0.00226 -0.00269 1.84876 A56 1.91356 -0.00019 -0.00155 0.00265 0.00109 1.91465 A57 1.90867 0.00061 0.00052 0.00196 0.00248 1.91115 A58 1.91968 -0.00077 0.00332 -0.00951 -0.00619 1.91349 A59 1.90732 -0.00003 -0.00181 0.00391 0.00210 1.90941 A60 1.89944 0.00048 -0.00003 0.00196 0.00192 1.90136 A61 1.91509 -0.00010 -0.00050 -0.00088 -0.00138 1.91371 A62 1.90121 0.00651 0.00222 0.04876 0.05252 1.95373 A63 1.87437 -0.00195 -0.00211 -0.00796 -0.01108 1.86329 A64 1.94205 -0.00193 0.00216 -0.01572 -0.01372 1.92833 A65 1.92327 0.00149 -0.00488 0.01196 0.00580 1.92907 A66 1.93110 -0.00513 0.00363 -0.03554 -0.03165 1.89945 A67 1.89108 0.00109 -0.00139 -0.00083 -0.00216 1.88892 A68 1.93331 -0.00148 0.00688 -0.04046 -0.03447 1.89884 A69 1.90707 0.00148 0.00089 0.00406 0.00468 1.91175 A70 1.91496 -0.00011 -0.00202 0.01738 0.01573 1.93070 A71 1.95124 -0.00275 -0.00276 -0.00936 -0.01155 1.93969 A72 1.90601 0.00328 -0.00394 0.03117 0.02709 1.93310 A73 1.84930 -0.00033 0.00055 -0.00012 0.00037 1.84967 A74 1.62914 -0.00157 0.01792 -0.03005 -0.01386 1.61529 A75 1.75563 0.00419 0.01101 0.00923 0.02015 1.77579 A76 1.59651 0.00155 0.00559 -0.00121 0.00380 1.60030 A77 1.86666 0.00064 0.01137 -0.01977 -0.00450 1.86216 A78 2.98268 0.00014 -0.02941 0.04911 0.01908 3.00176 A79 1.39091 -0.00121 0.00034 -0.01235 -0.01124 1.37967 D1 0.97024 -0.00304 0.00128 -0.08432 -0.08220 0.88804 D2 -0.46121 0.00070 -0.00033 0.06561 0.06504 -0.39617 D3 1.42272 0.00152 0.01763 0.04001 0.05968 1.48241 D4 2.81530 0.00055 0.01908 0.02716 0.04880 2.86410 D5 -0.99848 0.00187 -0.03347 0.08927 0.05610 -0.94238 D6 0.76896 -0.00156 -0.00256 0.00232 0.00030 0.76927 D7 -0.19408 0.00036 0.00624 -0.04721 -0.04011 -0.23419 D8 -1.97672 -0.00362 -0.01373 -0.04470 -0.05631 -2.03303 D9 1.93205 0.00082 0.04473 -0.08449 -0.03899 1.89305 D10 1.11397 0.00265 0.00012 0.00595 0.00668 1.12066 D11 -3.08567 0.00370 -0.00048 0.02000 0.02013 -3.06554 D12 -0.98269 0.00276 -0.00171 0.00831 0.00730 -0.97539 D13 -0.91744 -0.00414 -0.02236 -0.05196 -0.07499 -0.99243 D14 1.16610 -0.00309 -0.02296 -0.03791 -0.06154 1.10456 D15 -3.01410 -0.00403 -0.02419 -0.04959 -0.07437 -3.08847 D16 -3.08318 -0.00404 -0.02819 -0.10531 -0.13287 3.06714 D17 1.10536 -0.00268 -0.02575 -0.09526 -0.12062 0.98474 D18 -0.92536 -0.00332 -0.03073 -0.08997 -0.12008 -1.04544 D19 -1.09184 -0.00092 -0.01136 -0.03694 -0.04785 -1.13970 D20 3.09670 0.00044 -0.00893 -0.02688 -0.03561 3.06109 D21 1.06598 -0.00020 -0.01390 -0.02160 -0.03507 1.03091 D22 -1.88261 -0.00291 0.01759 -0.01230 0.00672 -1.87589 D23 2.24348 0.00054 0.01577 0.02389 0.04041 2.28388 D24 0.22301 0.00016 0.01574 0.01198 0.02824 0.25125 D25 2.38571 -0.00619 -0.00468 -0.04810 -0.05205 2.33366 D26 0.22861 -0.00274 -0.00650 -0.01191 -0.01836 0.21025 D27 -1.79185 -0.00312 -0.00653 -0.02382 -0.03054 -1.82239 D28 -1.73421 -0.00369 -0.01438 -0.02141 -0.03617 -1.77038 D29 2.38662 -0.00141 -0.01073 -0.00802 -0.01891 2.36771 D30 0.34059 0.00070 -0.01073 0.00754 -0.00347 0.33712 D31 2.35990 -0.00503 -0.00689 -0.04694 -0.05392 2.30598 D32 0.19754 -0.00275 -0.00324 -0.03354 -0.03666 0.16088 D33 -1.84849 -0.00063 -0.00324 -0.01798 -0.02122 -1.86971 D34 0.37476 -0.00441 -0.01736 -0.01512 -0.03245 0.34231 D35 -1.78760 -0.00214 -0.01371 -0.00173 -0.01518 -1.80279 D36 2.44955 -0.00002 -0.01370 0.01384 0.00026 2.44981 D37 -1.14262 0.00073 0.00143 0.00823 0.00958 -1.13304 D38 0.96289 0.00074 0.00167 0.00738 0.00896 0.97185 D39 3.02280 0.00080 0.00153 0.00974 0.01118 3.03398 D40 1.08490 0.00013 -0.00570 0.01487 0.00925 1.09415 D41 -3.09278 0.00014 -0.00546 0.01401 0.00863 -3.08415 D42 -1.03287 0.00020 -0.00561 0.01637 0.01085 -1.02202 D43 3.06072 -0.00060 -0.00751 0.01210 0.00459 3.06532 D44 -1.11695 -0.00059 -0.00727 0.01124 0.00397 -1.11298 D45 0.94296 -0.00053 -0.00742 0.01361 0.00620 0.94915 D46 -1.17956 0.00085 0.00393 0.00500 0.00877 -1.17079 D47 3.05147 0.00025 0.00117 -0.00410 -0.00286 3.04860 D48 0.97909 0.00030 0.00506 -0.00666 -0.00149 0.97759 D49 2.91814 -0.00069 0.00867 -0.01534 -0.00707 2.91106 D50 0.86597 -0.00129 0.00592 -0.02444 -0.01871 0.84727 D51 -1.20641 -0.00123 0.00980 -0.02700 -0.01734 -1.22374 D52 0.85697 0.00123 0.01821 -0.02354 -0.00591 0.85106 D53 -1.19520 0.00063 0.01545 -0.03264 -0.01754 -1.21274 D54 3.01561 0.00068 0.01934 -0.03520 -0.01617 2.99944 D55 -3.10454 -0.00301 -0.00435 -0.02002 -0.02532 -3.12985 D56 -1.41445 -0.00317 0.02195 -0.05356 -0.03461 -1.44906 D57 1.61527 -0.00361 -0.00821 -0.01476 -0.02320 1.59207 D58 -1.00010 -0.00145 -0.00140 -0.01128 -0.01279 -1.01289 D59 0.68999 -0.00161 0.02489 -0.04482 -0.02209 0.66790 D60 -2.56348 -0.00205 -0.00527 -0.00601 -0.01067 -2.57415 D61 1.06079 -0.00108 -0.00774 0.00669 -0.00143 1.05936 D62 2.75088 -0.00124 0.01856 -0.02686 -0.01073 2.74016 D63 -0.50259 -0.00168 -0.01160 0.01195 0.00069 -0.50190 D64 -1.84459 -0.00184 0.00914 -0.04260 -0.03426 -1.87885 D65 2.27507 -0.00053 0.00784 -0.03032 -0.02290 2.25217 D66 0.25632 -0.00034 0.00513 -0.02075 -0.01609 0.24024 D67 2.30890 0.00117 0.00077 0.02057 0.02058 2.32948 D68 0.14537 0.00247 -0.00054 0.03285 0.03195 0.17733 D69 -1.87337 0.00267 -0.00324 0.04242 0.03876 -1.83461 D70 0.39213 -0.00311 -0.01345 0.00219 -0.01137 0.38076 D71 -1.77140 -0.00181 -0.01476 0.01447 0.00000 -1.77139 D72 2.49305 -0.00162 -0.01746 0.02404 0.00681 2.49986 D73 0.93456 0.00224 -0.00628 0.02557 0.01950 0.95406 D74 3.02548 0.00245 -0.00912 0.03317 0.02426 3.04974 D75 -1.15346 0.00224 -0.00732 0.02739 0.02028 -1.13319 D76 3.10981 -0.00418 -0.00084 -0.03784 -0.03884 3.07097 D77 -1.08245 -0.00396 -0.00367 -0.03025 -0.03408 -1.11653 D78 1.02179 -0.00417 -0.00188 -0.03602 -0.03807 0.98372 D79 -1.28854 0.00142 0.01967 -0.02624 -0.00662 -1.29516 D80 0.80238 0.00164 0.01684 -0.01865 -0.00185 0.80053 D81 2.90663 0.00143 0.01864 -0.02443 -0.00584 2.90078 D82 -1.11791 0.00394 -0.00660 0.01444 0.00788 -1.11003 D83 3.08252 -0.00032 -0.00081 -0.02221 -0.02245 3.06006 D84 1.01562 0.00064 0.00096 -0.00741 -0.00571 1.00991 D85 3.04234 0.00457 -0.01620 0.06253 0.04495 3.08729 D86 0.95959 0.00031 -0.01040 0.02588 0.01461 0.97420 D87 -1.10731 0.00128 -0.00863 0.04068 0.03136 -1.07596 D88 0.96256 0.00546 -0.01475 0.04495 0.02909 0.99165 D89 -1.12020 0.00120 -0.00896 0.00830 -0.00124 -1.12144 D90 3.09609 0.00217 -0.00719 0.02310 0.01550 3.11158 D91 -1.69380 -0.00134 0.00401 -0.01723 -0.01359 -1.70739 D92 2.46105 -0.00158 -0.03599 0.02264 -0.01340 2.44766 D93 0.06020 0.00265 0.01420 -0.00754 0.00630 0.06651 D94 0.48948 0.00101 -0.01037 0.02016 0.00880 0.49828 D95 -1.63885 0.00077 -0.05038 0.06003 0.00900 -1.62985 D96 2.24349 0.00500 -0.00018 0.02985 0.02870 2.27219 D97 2.50009 0.00244 0.00063 0.00105 0.00099 2.50108 D98 0.37176 0.00220 -0.03937 0.04091 0.00118 0.37294 D99 -2.02909 0.00642 0.01082 0.01074 0.02088 -2.00821 D100 -0.85121 -0.00165 0.00003 -0.00381 -0.00247 -0.85368 D101 1.29062 -0.00057 -0.00643 0.00209 -0.00416 1.28646 D102 -2.96475 -0.00212 -0.00261 -0.01475 -0.01722 -2.98197 D103 1.21399 -0.00148 -0.00566 -0.00512 -0.00964 1.20435 D104 -2.92737 -0.00040 -0.01212 0.00079 -0.01133 -2.93869 D105 -0.89955 -0.00195 -0.00830 -0.01605 -0.02439 -0.92394 D106 -2.99196 -0.00090 -0.00878 0.00562 -0.00221 -2.99417 D107 -0.85012 0.00018 -0.01525 0.01153 -0.00390 -0.85403 D108 1.17770 -0.00137 -0.01142 -0.00531 -0.01697 1.16073 D109 -0.88224 0.00103 -0.00014 0.00398 0.00365 -0.87859 D110 1.25847 0.00028 0.00316 -0.00917 -0.00626 1.25221 D111 -2.98552 0.00007 0.00036 -0.00782 -0.00768 -2.99320 D112 1.14921 0.00090 0.00205 0.00941 0.01139 1.16060 D113 -2.99327 0.00015 0.00536 -0.00374 0.00148 -2.99178 D114 -0.95407 -0.00007 0.00255 -0.00239 0.00006 -0.95401 D115 -3.07112 0.00085 0.00330 0.00395 0.00715 -3.06397 D116 -0.93040 0.00010 0.00660 -0.00920 -0.00276 -0.93316 D117 1.10879 -0.00011 0.00380 -0.00785 -0.00419 1.10461 D118 -0.96084 -0.00075 0.01689 0.03424 0.05039 -0.91045 D119 1.17064 -0.00182 0.02100 0.00418 0.02521 1.19585 D120 -3.07178 -0.00181 0.01766 0.01797 0.03565 -3.03613 D121 1.09121 0.00162 0.01283 0.06048 0.07294 1.16416 D122 -3.06049 0.00054 0.01694 0.03042 0.04776 -3.01274 D123 -1.01972 0.00055 0.01360 0.04422 0.05820 -0.96152 D124 -3.10097 0.00065 0.01025 0.04442 0.05404 -3.04693 D125 -0.96949 -0.00042 0.01436 0.01436 0.02885 -0.94064 D126 1.07128 -0.00041 0.01102 0.02816 0.03930 1.11058 Item Value Threshold Converged? Maximum Force 0.015507 0.000450 NO RMS Force 0.002903 0.000300 NO Maximum Displacement 0.300231 0.001800 NO RMS Displacement 0.057445 0.001200 NO Predicted change in Energy=-7.219902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.420771 -1.487337 -0.642184 2 16 0 -3.190784 -0.863675 0.190973 3 16 0 -3.299823 0.933884 -0.770690 4 16 0 -1.444383 1.641960 -0.218620 5 7 0 1.673004 1.513342 -0.328580 6 7 0 0.910980 -0.354647 1.740450 7 7 0 1.643462 -1.281843 -0.859380 8 6 0 1.437827 2.765944 -1.110687 9 6 0 1.806950 1.887603 1.119011 10 6 0 1.948544 0.660944 2.035922 11 6 0 -0.173175 -0.297360 2.728136 12 6 0 1.442208 -1.713658 1.605330 13 6 0 2.328375 -1.822163 0.359043 14 6 0 1.262458 -2.413859 -1.735896 15 6 0 2.538879 -0.382253 -1.640919 16 6 0 2.927785 0.856012 -0.852304 17 1 0 2.323756 3.420733 -1.033829 18 1 0 1.259960 2.496821 -2.162347 19 1 0 0.561161 3.295598 -0.716820 20 1 0 0.885119 2.431739 1.389236 21 1 0 2.663223 2.583101 1.227799 22 1 0 2.950327 0.217123 1.935105 23 1 0 1.875576 0.997440 3.088202 24 1 0 0.187783 -0.573748 3.742512 25 1 0 -0.584850 0.725195 2.757981 26 1 0 -0.978971 -0.980526 2.426161 27 1 0 0.571686 -2.383170 1.485562 28 1 0 2.015093 -2.049230 2.496979 29 1 0 3.279930 -1.289832 0.500918 30 1 0 2.595463 -2.878899 0.185623 31 1 0 0.659782 -3.135158 -1.168101 32 1 0 0.676117 -2.037854 -2.587317 33 1 0 2.174951 -2.920902 -2.106929 34 1 0 1.987892 -0.101310 -2.556391 35 1 0 3.462627 -0.919857 -1.942654 36 1 0 3.584329 0.600258 -0.014146 37 1 0 3.498677 1.556314 -1.481817 38 28 0 0.077649 0.074179 -0.427028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.053302 0.000000 3 S 3.067517 2.041545 0.000000 4 S 3.157921 3.081540 2.061264 0.000000 5 N 4.321327 5.438436 5.025957 3.121977 0.000000 6 N 3.520936 4.414120 5.069220 3.656793 2.889801 7 N 3.078786 4.964679 5.417875 4.300463 2.845291 8 C 5.146016 6.024325 5.090910 3.219667 1.495329 9 C 4.991013 5.779977 5.528081 3.524311 1.501177 10 C 4.810369 5.669303 5.957929 4.190144 2.528512 11 C 3.785710 3.982948 4.851152 3.749708 4.003815 12 C 3.646806 4.918078 5.928053 4.787419 3.769192 13 C 3.894954 5.604290 6.367787 5.154372 3.468131 14 C 3.042099 5.093845 5.740506 5.106739 4.191896 15 C 4.230545 6.034619 6.048136 4.689003 2.462774 16 C 4.944226 6.440701 6.228629 4.487218 1.510246 17 H 6.185792 7.089883 6.154535 4.245877 2.135180 18 H 5.036936 6.053113 5.017081 3.438362 2.121447 19 H 5.177846 5.674569 4.526344 2.646683 2.136202 20 H 4.980256 5.376669 4.941922 2.938628 2.101215 21 H 6.061709 6.872021 6.501676 4.455368 2.132424 22 H 5.352952 6.474825 6.848317 5.097271 2.904481 23 H 5.563794 6.125821 6.455993 4.729969 3.461443 24 H 4.758955 4.910417 5.899605 4.823267 4.809950 25 H 4.141881 3.988098 4.457146 3.231008 3.904605 26 H 3.141144 3.146718 4.389894 3.753520 4.565189 27 H 3.049542 4.259226 5.575133 4.813569 4.436983 28 H 4.687774 5.815871 6.915559 5.741719 4.559905 29 H 4.841723 6.492135 7.060810 5.606449 3.335875 30 H 4.330340 6.127137 7.085636 6.076342 4.517423 31 H 2.705662 4.672641 5.691529 5.305646 4.831145 32 H 2.912653 4.904132 5.285778 4.862949 4.325121 33 H 4.138817 6.188994 6.827742 6.122499 4.803852 34 H 4.147801 5.911675 5.676292 4.503852 2.769368 35 H 5.085354 6.987374 7.109190 5.797753 3.424681 36 H 5.459260 6.934503 6.933630 5.139543 2.141438 37 H 5.845491 7.307767 6.863871 5.102631 2.159834 38 Ni 2.174830 3.456031 3.502073 2.194984 2.150823 6 7 8 9 10 6 N 0.000000 7 N 2.855755 0.000000 8 C 4.259652 4.060791 0.000000 9 C 2.493318 3.739806 2.424724 0.000000 10 C 1.481644 3.500038 3.820079 1.538007 0.000000 11 C 1.467718 4.140006 5.168725 3.359202 2.428827 12 C 1.465391 2.510332 5.238664 3.652208 2.465871 13 C 2.463919 1.498535 4.899378 3.822539 3.020267 14 C 4.055721 1.481521 5.220345 5.191295 4.914441 15 C 3.752929 1.490583 3.377071 3.647627 3.867287 16 C 3.500795 2.493984 2.436099 2.491291 3.055946 17 H 4.893471 4.754729 1.104321 2.693009 4.144947 18 H 4.846079 4.015358 1.100024 3.381960 4.633579 19 H 4.414163 4.705812 1.097364 2.627682 4.055098 20 H 2.808553 4.407045 2.582013 1.104028 2.164438 21 H 3.458834 4.509326 2.646421 1.108493 2.204204 22 H 2.126910 3.429861 4.249823 2.182619 1.100322 23 H 2.138930 4.564254 4.577105 2.162131 1.107180 24 H 2.139924 4.878300 6.022432 3.944960 2.745396 25 H 2.106878 4.698816 4.818970 3.123800 2.635068 26 H 2.105668 4.214585 5.690891 4.206681 3.378913 27 H 2.072437 2.803637 5.831302 4.460913 3.386039 28 H 2.159401 3.462967 6.044368 4.176216 2.749918 29 H 2.832478 2.128028 4.737080 3.556375 2.816798 30 H 3.409812 2.132821 5.906335 4.920620 4.046306 31 H 4.031626 2.120780 5.952449 5.636932 5.131964 32 H 4.649506 2.119687 5.083022 5.515874 5.502446 33 H 4.794331 2.127293 5.820315 5.802055 5.481249 34 H 4.436977 2.095743 3.257879 4.182953 4.655311 35 H 4.516151 2.147994 4.286854 4.471788 4.540973 36 H 3.337252 2.832613 3.240381 2.469895 2.623405 37 H 4.553126 3.447374 2.418273 3.120257 3.947035 38 Ni 2.361418 2.116009 3.092422 2.944355 3.148121 11 12 13 14 15 11 C 0.000000 12 C 2.424058 0.000000 13 C 3.767676 1.533068 0.000000 14 C 5.144725 3.418535 2.423850 0.000000 15 C 5.143062 3.676066 2.473358 2.401186 0.000000 16 C 4.875014 3.853583 2.999879 3.774401 1.518704 17 H 5.849039 5.839885 5.424765 5.971742 3.857141 18 H 5.811897 5.653029 5.113956 4.929162 3.193210 19 H 5.031532 5.591178 5.520145 5.841937 4.276905 20 H 3.218792 4.188241 4.608684 5.778291 4.453685 21 H 4.311985 4.482805 4.502579 5.976223 4.127751 22 H 3.263411 2.472061 2.651317 4.821536 3.649177 23 H 2.450211 3.120380 3.950127 5.940100 4.970725 24 H 1.111593 2.727732 4.193869 5.878255 5.877555 25 H 1.102717 3.374251 4.553111 5.784560 5.507671 26 H 1.098732 2.659578 3.989971 4.939753 5.410576 27 H 2.539570 1.104717 2.160956 3.294829 4.201000 28 H 2.812649 1.111684 2.172666 4.314701 4.491700 29 H 4.227225 2.185538 1.099528 3.215115 2.441377 30 H 4.560052 2.168721 1.103676 2.384408 3.093978 31 H 4.891582 3.213218 2.615401 1.098126 3.366459 32 H 5.657266 4.274376 3.384895 1.100043 2.665814 33 H 5.981181 3.971803 2.704031 1.107882 2.606597 34 H 5.712695 4.496372 3.402502 2.558779 1.104810 35 H 5.951709 4.159375 2.720017 2.667495 1.110573 36 H 4.737580 3.544798 2.754055 4.176172 2.169029 37 H 5.885772 4.944923 4.021503 4.563716 2.169002 38 Ni 3.186851 3.031314 3.046275 3.050777 2.781998 16 17 18 19 20 16 C 0.000000 17 H 2.641135 0.000000 18 H 2.681438 1.805222 0.000000 19 H 3.401594 1.795242 1.793296 0.000000 20 H 3.417586 2.986474 3.571901 2.299276 0.000000 21 H 2.716553 2.435535 3.670107 2.950909 1.791822 22 H 2.859779 4.412514 4.984323 4.713579 3.076943 23 H 4.081020 4.802536 5.495033 4.635451 2.434072 24 H 5.537522 6.582682 6.741314 5.915817 3.880353 25 H 5.038836 5.486688 5.545414 4.471527 2.635634 26 H 5.420695 6.500047 6.177310 5.525900 4.024127 27 H 4.637792 6.565239 6.131499 6.090895 4.826061 28 H 4.526713 6.517850 6.553329 6.403874 4.752160 29 H 2.561222 5.045704 5.050940 5.468158 4.513792 30 H 3.890666 6.422324 6.016219 6.563322 5.707612 31 H 4.601412 6.765097 5.750471 6.447325 6.130341 32 H 4.056444 5.909671 4.591813 5.653112 5.986143 33 H 4.050422 6.433507 5.494725 6.571270 6.522086 34 H 2.168819 3.851725 2.726800 4.118078 4.816681 35 H 2.151425 4.578614 4.071080 5.262246 5.383143 36 H 1.094975 3.253287 3.689771 4.110736 3.550991 37 H 1.101195 2.248819 2.521810 3.498475 3.979949 38 Ni 2.985866 4.075859 3.205992 3.270367 3.083652 21 22 23 24 25 21 H 0.000000 22 H 2.486074 0.000000 23 H 2.568230 1.758868 0.000000 24 H 4.734689 3.394679 2.396957 0.000000 25 H 4.042679 3.665070 2.497371 1.803750 0.000000 26 H 5.234605 4.137013 3.535405 1.805426 1.781830 27 H 5.394888 3.552681 3.961958 2.918084 3.552261 28 H 4.846585 2.515297 3.106640 2.658470 3.811202 29 H 3.988520 2.106287 3.727984 4.536748 4.908278 30 H 5.560950 3.573789 4.895835 4.874639 5.451688 31 H 6.515565 5.110212 6.055793 5.558572 5.644958 32 H 6.313234 5.541593 6.547001 6.515275 6.147901 33 H 6.453904 5.175563 6.514017 6.608626 6.676667 34 H 4.688521 4.604478 5.751634 6.568088 5.961935 35 H 4.791820 4.073351 5.612866 6.570046 6.417494 36 H 2.514464 2.085266 3.564008 5.198779 5.008229 37 H 3.015675 3.710725 4.881790 6.541621 5.944901 38 Ni 3.964636 3.721879 4.054848 4.221020 3.317682 26 27 28 29 30 26 H 0.000000 27 H 2.292744 0.000000 28 H 3.179868 1.793851 0.000000 29 H 4.684065 3.082125 2.482088 0.000000 30 H 4.626057 2.455862 2.523399 1.758704 0.000000 31 H 4.499629 2.759560 4.055726 3.613312 2.375941 32 H 5.384442 4.088825 5.257666 4.108111 3.475693 33 H 5.853306 3.970593 4.688426 3.268369 2.331178 34 H 5.865247 4.852825 5.415873 3.525490 3.950036 35 H 6.230410 4.717148 4.804287 2.478165 3.019831 36 H 5.410886 4.497331 3.973417 1.982521 3.622471 37 H 6.461980 5.735168 5.570619 3.475577 4.823616 38 Ni 3.220176 3.152878 4.100289 3.602251 3.928791 31 32 33 34 35 31 H 0.000000 32 H 1.794022 0.000000 33 H 1.795283 1.804730 0.000000 34 H 3.591025 2.339213 2.861312 0.000000 35 H 3.655602 3.070854 2.385220 1.794863 0.000000 36 H 4.882409 4.694523 4.331820 3.082827 2.458598 37 H 5.492509 4.701810 4.710465 2.486945 2.518947 38 Ni 3.344833 3.079885 4.023835 2.866010 3.839701 36 37 38 36 H 0.000000 37 H 1.753693 0.000000 38 Ni 3.569879 3.874627 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.496240 -1.494349 -0.535548 2 16 0 -3.219704 -0.911205 0.416116 3 16 0 -3.402548 0.908499 -0.491160 4 16 0 -1.524511 1.622946 -0.031428 5 7 0 1.581990 1.531430 -0.328102 6 7 0 0.961531 -0.395917 1.733769 7 7 0 1.547678 -1.249785 -0.927561 8 6 0 1.289042 2.800507 -1.062701 9 6 0 1.797792 1.870877 1.118182 10 6 0 2.005054 0.623336 1.993482 11 6 0 -0.062776 -0.375247 2.784752 12 6 0 1.496736 -1.745201 1.532872 13 6 0 2.308597 -1.812792 0.234176 14 6 0 1.126262 -2.363684 -1.808776 15 6 0 2.386684 -0.321159 -1.737228 16 6 0 2.809777 0.901231 -0.941480 17 1 0 2.171699 3.462883 -1.021446 18 1 0 1.051826 2.555788 -2.108595 19 1 0 0.432220 3.310480 -0.604453 20 1 0 0.888432 2.397917 1.456073 21 1 0 2.652348 2.572823 1.194090 22 1 0 3.003292 0.193223 1.822505 23 1 0 1.991282 0.932627 3.056496 24 1 0 0.360184 -0.672890 3.768699 25 1 0 -0.481672 0.641651 2.864943 26 1 0 -0.878495 -1.059486 2.513397 27 1 0 0.627060 -2.421054 1.447511 28 1 0 2.124542 -2.096610 2.380347 29 1 0 3.261772 -1.273729 0.333316 30 1 0 2.574994 -2.861864 0.018351 31 1 0 0.565128 -3.105526 -1.225097 32 1 0 0.487018 -1.973011 -2.614279 33 1 0 2.019982 -2.851231 -2.245770 34 1 0 1.779846 -0.023524 -2.611164 35 1 0 3.296031 -0.840862 -2.106511 36 1 0 3.517170 0.631869 -0.150273 37 1 0 3.335733 1.623276 -1.585414 38 28 0 -0.002634 0.077703 -0.369172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4553606 0.2729412 0.2467454 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2690.6168478540 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 50953 LenP2D= 105866. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 5.08D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999797 0.007594 -0.006480 0.017474 Ang= 2.31 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18406587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 510. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2261 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 510. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1992 1755. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Minimum is close to point 5 DX= -7.33D-03 DF= -3.85D-08 DXR= 2.54D-03 DFR= 1.25D-05 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 4 DX= 3.18D-02 DF= -1.88D-07 DXR= 7.36D-02 DFR= 5.44D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-04 Max=3.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.90D-05 Max=6.79D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.83D-04 Max=2.48D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=1.12D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.47D-05 Max=6.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.34D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.76D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.15D-05 Max=8.44D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.29D-06 Max=3.29D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.01D-06 Max=1.43D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-06 Max=1.22D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-06 Max=6.16D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.32D-07 Max=3.26D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.32D-07 Max=1.06D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.52D-07 Max=1.31D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.15D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.17D-08 Max=2.72D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.38D-08 Max=2.11D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=8.82D-09 Max=3.82D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 18 iterations. Minimum is close to point 2 DX= 2.22D-03 DF= -7.43D-10 DXR= 2.22D-03 DFR= 4.92D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.89D-06 Max=2.27D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.53D-06 Max=9.96D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-06 Max=2.20D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.84D-06 Max=2.92D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.24D-06 Max=1.05D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.11D-07 Max=6.88D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.77D-07 Max=3.97D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.18D-07 Max=1.73D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.44D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.60D-08 Max=2.93D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.61D-08 Max=1.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.76D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.16D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.19D-09 Max=4.60D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.60D-09 Max=2.44D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.23D-09 Max=9.59D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.22D-09 Max=9.14D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.27D-10 Max=6.88D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.00D-10 Max=1.41D-08 NDo= 1 Linear equations converged to 3.163D-09 3.163D-08 after 18 iterations. Error on total polarization charges = 0.02134 SCF Done: E(RMN15L) = -3620.52423188 a.u. after 19 cycles Convg = 0.2186D-07 92 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 50953 LenP2D= 105866. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001457705 -0.005433789 -0.002549032 2 16 0.001367287 -0.000392899 0.003700020 3 16 0.000082968 0.001050163 -0.003374685 4 16 0.001410240 0.003774105 0.003028963 5 7 -0.004777697 -0.000122400 0.000850128 6 7 0.003535949 0.004633172 0.006664924 7 7 -0.002638336 0.004827174 0.000961977 8 6 0.001090779 -0.005818093 0.002428308 9 6 -0.003202633 -0.003720856 -0.004044528 10 6 0.000588996 -0.000647068 -0.001662168 11 6 0.002695659 0.001054776 -0.000237875 12 6 -0.001326935 0.000888246 -0.003914670 13 6 0.000646821 -0.001025941 0.000802355 14 6 0.002466860 -0.000173115 -0.002340923 15 6 0.005170389 -0.001452558 -0.002706479 16 6 -0.011665728 0.000698062 0.003443623 17 1 0.001215680 0.000702123 -0.000343753 18 1 0.000075292 0.000243344 -0.000429113 19 1 0.000239645 -0.000824724 -0.000399675 20 1 -0.001069097 0.000550099 -0.001374514 21 1 0.000392864 -0.000985017 0.002831938 22 1 0.000642327 -0.001141751 0.000054713 23 1 0.000271468 0.000741359 -0.000425777 24 1 -0.000629238 0.000024250 0.000285001 25 1 0.000538852 -0.000075431 -0.000342942 26 1 -0.001449177 -0.001187224 -0.001263839 27 1 -0.000202654 -0.000300602 -0.000009183 28 1 0.000359371 0.000244281 0.000290236 29 1 -0.000484736 -0.000311853 0.000734184 30 1 -0.000265388 0.000102850 0.000452478 31 1 -0.000347539 0.000179319 0.000688550 32 1 -0.000133933 -0.000034667 0.000175680 33 1 -0.000380442 0.000184785 -0.000051124 34 1 -0.000203600 0.000624052 0.000588157 35 1 -0.000984618 -0.001923874 -0.000968235 36 1 0.000723982 0.000197604 0.002542613 37 1 -0.001497922 0.000264849 -0.001885189 38 28 0.009201946 0.004587249 -0.002200147 ------------------------------------------------------------------- Cartesian Forces: Max 0.011665728 RMS 0.002461913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010317268 RMS 0.002149922 Search for a local minimum. Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.73D-03 DEPred=-7.22D-03 R= 3.78D-01 Trust test= 3.78D-01 RLast= 4.43D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00537 0.00618 0.00653 0.00681 Eigenvalues --- 0.00700 0.00743 0.00912 0.01442 0.01824 Eigenvalues --- 0.02032 0.02462 0.02764 0.02975 0.03510 Eigenvalues --- 0.03594 0.03944 0.04089 0.04302 0.04509 Eigenvalues --- 0.04736 0.04943 0.04981 0.05039 0.05195 Eigenvalues --- 0.05261 0.05746 0.05756 0.05893 0.05981 Eigenvalues --- 0.06000 0.06018 0.06060 0.06475 0.06690 Eigenvalues --- 0.07097 0.07445 0.07604 0.07744 0.07991 Eigenvalues --- 0.08184 0.08218 0.08271 0.08354 0.08802 Eigenvalues --- 0.08873 0.09192 0.09452 0.09578 0.10212 Eigenvalues --- 0.10316 0.11445 0.11723 0.12324 0.12916 Eigenvalues --- 0.14105 0.14332 0.15890 0.15979 0.15994 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16144 0.17362 0.18113 0.19617 Eigenvalues --- 0.23613 0.27358 0.27952 0.28091 0.28141 Eigenvalues --- 0.28347 0.29533 0.30151 0.31344 0.32409 Eigenvalues --- 0.32528 0.32540 0.32582 0.32679 0.32750 Eigenvalues --- 0.32765 0.32863 0.32959 0.33015 0.33182 Eigenvalues --- 0.33186 0.33222 0.33224 0.33492 0.33496 Eigenvalues --- 0.33525 0.33556 0.33602 0.33632 0.33702 Eigenvalues --- 0.33711 0.33748 0.33894 0.34661 0.34976 Eigenvalues --- 0.35132 0.36305 0.93727 RFO step: Lambda=-2.38488316D-03 EMin= 4.73426612D-03 Quartic linear search produced a step of -0.36524. Iteration 1 RMS(Cart)= 0.03676751 RMS(Int)= 0.00065306 Iteration 2 RMS(Cart)= 0.00097166 RMS(Int)= 0.00017513 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00017512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88018 0.00043 -0.00303 0.00374 0.00078 3.88096 R2 4.10983 0.00332 -0.02535 0.11042 0.08503 4.19486 R3 3.85796 0.00265 -0.00777 0.01397 0.00616 3.86412 R4 3.89522 0.00011 -0.00234 0.00429 0.00199 3.89722 R5 4.14792 0.00084 0.00467 0.04974 0.05437 4.20229 R6 2.82576 -0.00584 -0.00312 -0.01070 -0.01382 2.81194 R7 2.83681 -0.00285 -0.00504 -0.00162 -0.00659 2.83022 R8 2.85395 -0.00441 0.00097 -0.01843 -0.01757 2.83638 R9 2.79990 -0.00920 -0.00722 -0.00483 -0.01215 2.78775 R10 2.77359 -0.00191 -0.00019 -0.00188 -0.00207 2.77152 R11 2.76919 -0.00074 -0.00151 0.00496 0.00348 2.77267 R12 4.46243 -0.00011 -0.03545 0.01054 -0.02517 4.43726 R13 2.83182 0.00167 -0.00185 0.00372 0.00199 2.83381 R14 2.79967 0.00037 -0.00197 0.00228 0.00031 2.79998 R15 2.81679 -0.00732 -0.01551 0.00559 -0.00988 2.80692 R16 3.99868 -0.00379 -0.00620 0.03060 0.02441 4.02309 R17 2.08687 0.00137 0.00128 0.00208 0.00336 2.09022 R18 2.07874 0.00034 0.00010 0.00090 0.00100 2.07974 R19 2.07372 -0.00073 -0.00186 -0.00047 -0.00233 2.07139 R20 2.90641 -0.00406 -0.00456 -0.00216 -0.00663 2.89978 R21 2.08631 0.00083 -0.00035 0.00235 0.00201 2.08832 R22 2.09475 -0.00004 0.00071 -0.00044 0.00028 2.09502 R23 2.07931 0.00104 0.00047 0.00126 0.00173 2.08104 R24 2.09227 -0.00020 -0.00011 -0.00062 -0.00073 2.09154 R25 2.10061 0.00005 0.00064 -0.00127 -0.00063 2.09998 R26 2.08383 -0.00028 0.00013 -0.00096 -0.00082 2.08301 R27 2.07630 0.00215 0.00047 0.00454 0.00501 2.08131 R28 2.89708 -0.00069 -0.00339 0.00151 -0.00165 2.89543 R29 2.08761 0.00034 0.00032 0.00025 0.00058 2.08819 R30 2.10078 0.00034 0.00096 -0.00072 0.00024 2.10102 R31 2.07781 -0.00048 0.00027 -0.00114 -0.00087 2.07694 R32 2.08564 -0.00023 0.00040 -0.00099 -0.00059 2.08506 R33 2.07516 0.00043 0.00053 0.00064 0.00118 2.07634 R34 2.07878 -0.00007 0.00013 -0.00012 0.00000 2.07878 R35 2.09359 -0.00038 0.00055 -0.00135 -0.00080 2.09279 R36 2.86993 -0.00420 -0.00718 0.00290 -0.00423 2.86570 R37 2.08779 -0.00023 0.00021 -0.00063 -0.00042 2.08737 R38 2.09868 0.00038 -0.00006 0.00110 0.00104 2.09972 R39 2.06920 0.00234 0.00152 0.00309 0.00461 2.07381 R40 2.08096 0.00047 0.00049 0.00114 0.00163 2.08259 A1 1.91315 -0.00422 -0.01326 -0.03252 -0.04566 1.86748 A2 1.69345 0.00090 -0.00485 0.00227 -0.00282 1.69062 A3 1.69937 -0.00069 -0.00682 0.00787 0.00077 1.70014 A4 1.93198 -0.00246 -0.00901 -0.01806 -0.02707 1.90491 A5 1.88552 0.00094 -0.00234 0.00649 0.00507 1.89059 A6 1.89008 -0.00105 -0.01728 -0.00653 -0.02316 1.86692 A7 1.94849 -0.00273 -0.01649 0.00624 -0.01035 1.93815 A8 1.93512 -0.00087 -0.00431 0.00775 0.00329 1.93841 A9 1.98255 0.00258 0.00590 0.01360 0.01957 2.00212 A10 1.88146 -0.00197 0.00033 -0.01607 -0.01582 1.86565 A11 1.94553 -0.00017 -0.00562 0.00605 0.00029 1.94582 A12 1.92827 0.00147 0.00083 -0.00587 -0.00504 1.92324 A13 1.78412 -0.00107 0.00365 -0.00830 -0.00455 1.77957 A14 1.89978 -0.00201 -0.00123 0.00810 0.00726 1.90703 A15 1.94911 0.00460 0.01293 -0.00977 0.00327 1.95238 A16 1.98575 -0.00091 -0.00466 -0.00634 -0.01102 1.97473 A17 1.88118 -0.00126 0.01001 -0.01423 -0.00391 1.87727 A18 2.00451 0.00407 -0.00275 0.00894 0.00603 2.01054 A19 1.73645 -0.00432 -0.01349 0.01154 -0.00219 1.73425 A20 1.91146 0.00025 -0.00354 0.00520 0.00167 1.91313 A21 1.89708 0.00038 0.00078 0.00180 0.00261 1.89969 A22 1.92009 -0.00046 0.00663 -0.00669 -0.00005 1.92004 A23 1.91911 -0.00044 -0.00271 -0.00105 -0.00376 1.91536 A24 1.90681 0.00041 -0.00133 0.00306 0.00172 1.90853 A25 1.90927 -0.00015 0.00012 -0.00238 -0.00222 1.90705 A26 1.96520 0.00313 0.00084 -0.00308 -0.00304 1.96216 A27 1.85918 -0.00191 -0.00004 -0.00450 -0.00432 1.85486 A28 1.89651 0.00089 0.00286 0.01378 0.01692 1.91343 A29 1.90079 0.00100 0.00327 0.00643 0.01001 1.91080 A30 1.95065 -0.00375 -0.00572 -0.01379 -0.01934 1.93131 A31 1.88781 0.00065 -0.00104 0.00173 0.00060 1.88841 A32 1.94264 -0.01032 -0.02068 -0.00877 -0.02997 1.91266 A33 1.92071 0.00311 0.00453 0.00244 0.00704 1.92775 A34 1.93019 0.00305 0.00710 -0.00301 0.00431 1.93450 A35 1.92933 0.00469 0.01374 0.00282 0.01655 1.94588 A36 1.89457 0.00160 -0.00239 0.00079 -0.00143 1.89314 A37 1.84385 -0.00159 -0.00123 0.00649 0.00520 1.84905 A38 1.94391 0.00142 0.00114 0.00533 0.00648 1.95039 A39 1.90728 -0.00098 -0.00197 -0.00338 -0.00536 1.90193 A40 1.90976 -0.00093 -0.00075 -0.00429 -0.00504 1.90471 A41 1.90403 -0.00007 0.00065 0.00038 0.00104 1.90506 A42 1.91171 0.00003 0.00028 0.00183 0.00212 1.91383 A43 1.88622 0.00051 0.00064 -0.00003 0.00058 1.88680 A44 1.92852 0.00096 -0.00283 0.01444 0.01151 1.94003 A45 1.86125 0.00033 0.00012 -0.00112 -0.00104 1.86020 A46 1.97448 -0.00095 0.00009 -0.00763 -0.00744 1.96704 A47 1.90124 -0.00048 -0.00235 0.00066 -0.00164 1.89961 A48 1.91006 -0.00008 0.00446 -0.00637 -0.00190 1.90816 A49 1.88609 0.00021 0.00030 0.00011 0.00038 1.88647 A50 1.95117 -0.00016 -0.00228 0.00093 -0.00128 1.94989 A51 1.90275 0.00101 0.00228 0.00312 0.00530 1.90805 A52 1.90507 -0.00021 0.00011 0.00354 0.00373 1.90880 A53 1.94022 -0.00065 0.00322 -0.00850 -0.00528 1.93494 A54 1.91281 -0.00003 -0.00419 0.00157 -0.00265 1.91016 A55 1.84876 0.00005 0.00098 -0.00053 0.00042 1.84918 A56 1.91465 -0.00102 -0.00040 -0.00512 -0.00552 1.90914 A57 1.91115 0.00005 -0.00091 0.00165 0.00074 1.91189 A58 1.91349 0.00042 0.00226 0.00138 0.00364 1.91713 A59 1.90941 0.00024 -0.00077 -0.00059 -0.00135 1.90806 A60 1.90136 0.00036 -0.00070 0.00279 0.00210 1.90346 A61 1.91371 -0.00005 0.00050 -0.00012 0.00037 1.91409 A62 1.95373 -0.00652 -0.01918 -0.00543 -0.02525 1.92848 A63 1.86329 0.00118 0.00405 -0.01113 -0.00733 1.85597 A64 1.92833 0.00169 0.00501 0.00510 0.01049 1.93882 A65 1.92907 -0.00144 -0.00212 -0.00936 -0.01138 1.91768 A66 1.89945 0.00614 0.01156 0.01850 0.03001 1.92947 A67 1.88892 -0.00107 0.00079 0.00186 0.00273 1.89165 A68 1.89884 0.00137 0.01259 -0.00216 0.01066 1.90949 A69 1.91175 -0.00224 -0.00171 -0.00260 -0.00445 1.90730 A70 1.93070 0.00053 -0.00575 -0.00188 -0.00762 1.92308 A71 1.93969 0.00340 0.00422 0.00697 0.01108 1.95077 A72 1.93310 -0.00406 -0.00989 -0.00736 -0.01722 1.91588 A73 1.84967 0.00098 -0.00013 0.00723 0.00717 1.85684 A74 1.61529 0.00295 0.00506 0.00538 0.01029 1.62558 A75 1.77579 -0.00291 -0.00736 0.00539 -0.00184 1.77395 A76 1.60030 -0.00303 -0.00139 -0.00488 -0.00627 1.59403 A77 1.86216 -0.00143 0.00164 0.00045 0.00207 1.86423 A78 3.00176 0.00016 -0.00697 -0.00425 -0.01119 2.99056 A79 1.37967 0.00154 0.00411 0.00337 0.00748 1.38715 D1 0.88804 0.00131 0.03002 0.01900 0.04854 0.93657 D2 -0.39617 -0.00018 -0.02375 -0.01201 -0.03578 -0.43196 D3 1.48241 -0.00129 -0.02180 -0.00969 -0.03147 1.45093 D4 2.86410 -0.00031 -0.01782 -0.00730 -0.02510 2.83900 D5 -0.94238 -0.00417 -0.02049 -0.04280 -0.06397 -1.00636 D6 0.76927 0.00152 -0.00011 0.01273 0.01204 0.78131 D7 -0.23419 -0.00079 0.01465 0.00338 0.01806 -0.21613 D8 -2.03303 0.00149 0.02057 -0.00404 0.01644 -2.01660 D9 1.89305 -0.00096 0.01424 -0.01169 0.00258 1.89563 D10 1.12066 -0.00158 -0.00244 0.01136 0.00878 1.12944 D11 -3.06554 -0.00172 -0.00735 0.01428 0.00678 -3.05875 D12 -0.97539 -0.00195 -0.00267 0.00848 0.00564 -0.96974 D13 -0.99243 0.00177 0.02739 0.00387 0.03141 -0.96101 D14 1.10456 0.00162 0.02248 0.00678 0.02942 1.13398 D15 -3.08847 0.00139 0.02716 0.00098 0.02828 -3.06020 D16 3.06714 0.00253 0.04853 0.03320 0.08184 -3.13421 D17 0.98474 0.00074 0.04406 0.02998 0.07410 1.05884 D18 -1.04544 0.00054 0.04386 0.02345 0.06721 -0.97823 D19 -1.13970 0.00022 0.01748 0.03298 0.05070 -1.08900 D20 3.06109 -0.00157 0.01301 0.02976 0.04296 3.10405 D21 1.03091 -0.00177 0.01281 0.02323 0.03607 1.06698 D22 -1.87589 0.00429 -0.00246 0.01843 0.01560 -1.86029 D23 2.28388 0.00064 -0.01476 0.01283 -0.00203 2.28186 D24 0.25125 0.00047 -0.01031 0.00668 -0.00368 0.24757 D25 2.33366 0.00543 0.01901 0.01088 0.02962 2.36327 D26 0.21025 0.00178 0.00671 0.00527 0.01199 0.22224 D27 -1.82239 0.00161 0.01115 -0.00088 0.01034 -1.81205 D28 -1.77038 0.00229 0.01321 0.01926 0.03230 -1.73808 D29 2.36771 0.00122 0.00691 0.01997 0.02698 2.39468 D30 0.33712 -0.00052 0.00127 0.01236 0.01370 0.35081 D31 2.30598 0.00119 0.01969 -0.00614 0.01311 2.31909 D32 0.16088 0.00011 0.01339 -0.00543 0.00778 0.16866 D33 -1.86971 -0.00163 0.00775 -0.01304 -0.00550 -1.87521 D34 0.34231 0.00232 0.01185 0.00647 0.01812 0.36043 D35 -1.80279 0.00124 0.00555 0.00719 0.01279 -1.79000 D36 2.44981 -0.00050 -0.00009 -0.00043 -0.00049 2.44932 D37 -1.13304 -0.00163 -0.00350 -0.02371 -0.02726 -1.16030 D38 0.97185 -0.00146 -0.00327 -0.02207 -0.02540 0.94645 D39 3.03398 -0.00196 -0.00408 -0.02660 -0.03072 3.00325 D40 1.09415 0.00098 -0.00338 0.00526 0.00187 1.09601 D41 -3.08415 0.00115 -0.00315 0.00690 0.00373 -3.08042 D42 -1.02202 0.00065 -0.00396 0.00237 -0.00160 -1.02361 D43 3.06532 0.00044 -0.00168 -0.00482 -0.00643 3.05889 D44 -1.11298 0.00061 -0.00145 -0.00318 -0.00457 -1.11755 D45 0.94915 0.00011 -0.00226 -0.00771 -0.00989 0.93926 D46 -1.17079 0.00073 -0.00320 0.01872 0.01571 -1.15508 D47 3.04860 0.00060 0.00105 0.01078 0.01203 3.06063 D48 0.97759 0.00067 0.00055 0.01575 0.01647 0.99406 D49 2.91106 -0.00003 0.00258 -0.00777 -0.00521 2.90585 D50 0.84727 -0.00016 0.00683 -0.01570 -0.00889 0.83838 D51 -1.22374 -0.00009 0.00633 -0.01074 -0.00445 -1.22820 D52 0.85106 -0.00107 0.00216 0.00098 0.00307 0.85413 D53 -1.21274 -0.00120 0.00641 -0.00695 -0.00062 -1.21335 D54 2.99944 -0.00113 0.00591 -0.00199 0.00382 3.00326 D55 -3.12985 0.00104 0.00925 -0.00085 0.00845 -3.12140 D56 -1.44906 0.00290 0.01264 0.00677 0.01939 -1.42967 D57 1.59207 0.00330 0.00847 0.00456 0.01305 1.60512 D58 -1.01289 -0.00039 0.00467 -0.00505 -0.00031 -1.01321 D59 0.66790 0.00148 0.00807 0.00257 0.01062 0.67853 D60 -2.57415 0.00187 0.00390 0.00037 0.00429 -2.56987 D61 1.05936 -0.00050 0.00052 -0.00521 -0.00469 1.05468 D62 2.74016 0.00136 0.00392 0.00241 0.00625 2.74641 D63 -0.50190 0.00175 -0.00025 0.00021 -0.00008 -0.50198 D64 -1.87885 -0.00116 0.01251 -0.02766 -0.01504 -1.89390 D65 2.25217 -0.00094 0.00836 -0.01968 -0.01120 2.24098 D66 0.24024 -0.00144 0.00588 -0.02268 -0.01668 0.22356 D67 2.32948 -0.00111 -0.00752 -0.00931 -0.01690 2.31259 D68 0.17733 -0.00089 -0.01167 -0.00133 -0.01305 0.16428 D69 -1.83461 -0.00139 -0.01416 -0.00433 -0.01853 -1.85314 D70 0.38076 0.00192 0.00415 -0.01372 -0.00960 0.37117 D71 -1.77139 0.00214 -0.00000 -0.00574 -0.00575 -1.77714 D72 2.49986 0.00164 -0.00249 -0.00874 -0.01123 2.48862 D73 0.95406 -0.00101 -0.00712 0.00588 -0.00125 0.95281 D74 3.04974 -0.00132 -0.00886 0.00303 -0.00584 3.04391 D75 -1.13319 -0.00109 -0.00741 0.00475 -0.00265 -1.13584 D76 3.07097 0.00262 0.01419 -0.00965 0.00460 3.07557 D77 -1.11653 0.00231 0.01245 -0.01251 0.00001 -1.11652 D78 0.98372 0.00254 0.01390 -0.01078 0.00319 0.98691 D79 -1.29516 -0.00133 0.00242 0.00025 0.00260 -1.29256 D80 0.80053 -0.00163 0.00068 -0.00261 -0.00199 0.79854 D81 2.90078 -0.00141 0.00213 -0.00088 0.00119 2.90197 D82 -1.11003 -0.00457 -0.00288 -0.02059 -0.02322 -1.13325 D83 3.06006 0.00031 0.00820 0.00141 0.00952 3.06959 D84 1.00991 -0.00000 0.00209 0.00290 0.00494 1.01484 D85 3.08729 -0.00403 -0.01642 -0.01566 -0.03158 3.05571 D86 0.97420 0.00085 -0.00534 0.00634 0.00116 0.97536 D87 -1.07596 0.00054 -0.01145 0.00783 -0.00342 -1.07938 D88 0.99165 -0.00607 -0.01062 -0.02565 -0.03581 0.95584 D89 -1.12144 -0.00119 0.00045 -0.00365 -0.00307 -1.12451 D90 3.11158 -0.00150 -0.00566 -0.00216 -0.00765 3.10393 D91 -1.70739 0.00045 0.00496 0.00198 0.00691 -1.70049 D92 2.44766 0.00027 0.00489 0.01642 0.02123 2.46889 D93 0.06651 -0.00195 -0.00230 0.00837 0.00613 0.07263 D94 0.49828 0.00041 -0.00322 0.01569 0.01257 0.51086 D95 -1.62985 0.00023 -0.00329 0.03012 0.02690 -1.60295 D96 2.27219 -0.00199 -0.01048 0.02208 0.01179 2.28398 D97 2.50108 -0.00199 -0.00036 0.00935 0.00909 2.51016 D98 0.37294 -0.00217 -0.00043 0.02378 0.02341 0.39635 D99 -2.00821 -0.00439 -0.00763 0.01574 0.00831 -1.99990 D100 -0.85368 -0.00100 0.00090 -0.04385 -0.04290 -0.89658 D101 1.28646 -0.00089 0.00152 -0.04483 -0.04335 1.24311 D102 -2.98197 0.00070 0.00629 -0.03502 -0.02867 -3.01064 D103 1.20435 -0.00082 0.00352 -0.04711 -0.04360 1.16075 D104 -2.93869 -0.00071 0.00414 -0.04809 -0.04406 -2.98275 D105 -0.92394 0.00089 0.00891 -0.03828 -0.02937 -0.95331 D106 -2.99417 -0.00168 0.00081 -0.04930 -0.04838 -3.04255 D107 -0.85403 -0.00157 0.00143 -0.05029 -0.04884 -0.90287 D108 1.16073 0.00003 0.00620 -0.04048 -0.03416 1.12657 D109 -0.87859 -0.00112 -0.00133 0.00349 0.00231 -0.87628 D110 1.25221 -0.00040 0.00229 0.00209 0.00447 1.25668 D111 -2.99320 -0.00074 0.00281 -0.00265 0.00026 -2.99294 D112 1.16060 -0.00045 -0.00416 0.01081 0.00671 1.16731 D113 -2.99178 0.00027 -0.00054 0.00941 0.00886 -2.98292 D114 -0.95401 -0.00007 -0.00002 0.00467 0.00465 -0.94936 D115 -3.06397 -0.00053 -0.00261 0.00766 0.00513 -3.05883 D116 -0.93316 0.00020 0.00101 0.00627 0.00729 -0.92588 D117 1.10461 -0.00014 0.00153 0.00152 0.00308 1.10769 D118 -0.91045 0.00240 -0.01841 0.00546 -0.01257 -0.92302 D119 1.19585 0.00263 -0.00921 0.00520 -0.00396 1.19189 D120 -3.03613 0.00341 -0.01302 0.01390 0.00087 -3.03526 D121 1.16416 -0.00131 -0.02664 -0.01831 -0.04461 1.11955 D122 -3.01274 -0.00108 -0.01744 -0.01858 -0.03599 -3.04873 D123 -0.96152 -0.00030 -0.02126 -0.00988 -0.03116 -0.99269 D124 -3.04693 0.00029 -0.01974 -0.01024 -0.02961 -3.07654 D125 -0.94064 0.00053 -0.01054 -0.01051 -0.02099 -0.96163 D126 1.11058 0.00131 -0.01435 -0.00180 -0.01616 1.09441 Item Value Threshold Converged? Maximum Force 0.010317 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.188278 0.001800 NO RMS Displacement 0.036726 0.001200 NO Predicted change in Energy=-2.104402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.434156 -1.495352 -0.633519 2 16 0 -3.141337 -0.812271 0.281189 3 16 0 -3.266257 0.961775 -0.727955 4 16 0 -1.416406 1.701661 -0.195247 5 7 0 1.633792 1.491240 -0.332025 6 7 0 0.928448 -0.352078 1.744605 7 7 0 1.661182 -1.284463 -0.865739 8 6 0 1.441930 2.728080 -1.136765 9 6 0 1.743094 1.880093 1.110166 10 6 0 1.954565 0.669067 2.028520 11 6 0 -0.159415 -0.293395 2.726488 12 6 0 1.445861 -1.717061 1.596682 13 6 0 2.333610 -1.840275 0.353967 14 6 0 1.275706 -2.399343 -1.762308 15 6 0 2.560808 -0.384144 -1.631494 16 6 0 2.900869 0.847127 -0.814185 17 1 0 2.342920 3.364992 -1.059229 18 1 0 1.275203 2.446245 -2.187474 19 1 0 0.571616 3.283692 -0.768867 20 1 0 0.791141 2.377703 1.369769 21 1 0 2.563591 2.614845 1.236672 22 1 0 2.963542 0.244077 1.909859 23 1 0 1.890130 1.010442 3.079381 24 1 0 0.186679 -0.582096 3.742249 25 1 0 -0.558124 0.733749 2.758642 26 1 0 -0.971016 -0.965744 2.406652 27 1 0 0.567177 -2.375849 1.474254 28 1 0 2.012791 -2.060156 2.489429 29 1 0 3.293338 -1.326711 0.506028 30 1 0 2.581455 -2.901829 0.183418 31 1 0 0.663106 -3.120915 -1.204360 32 1 0 0.694135 -2.006215 -2.609258 33 1 0 2.183400 -2.910207 -2.138569 34 1 0 2.006083 -0.090172 -2.540324 35 1 0 3.486715 -0.914044 -1.942141 36 1 0 3.533314 0.601249 0.048295 37 1 0 3.477240 1.556104 -1.430369 38 28 0 0.102084 0.091087 -0.408134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.053717 0.000000 3 S 3.066428 2.044802 0.000000 4 S 3.226962 3.085811 2.062319 0.000000 5 N 4.292195 5.337046 4.944449 3.060505 0.000000 6 N 3.541814 4.349312 5.043343 3.671404 2.864912 7 N 3.111193 4.960100 5.417031 4.340281 2.826682 8 C 5.134443 5.962467 5.045194 3.179634 1.488015 9 C 4.952674 5.638589 5.414387 3.423211 1.497687 10 C 4.822302 5.587106 5.911076 4.168313 2.520127 11 C 3.789368 3.891089 4.812598 3.754571 3.969260 12 C 3.649308 4.857113 5.897809 4.805334 3.748123 13 C 3.910264 5.571098 6.354569 5.187443 3.472654 14 C 3.071599 5.119077 5.744252 5.149892 4.160598 15 C 4.265030 6.029602 6.048353 4.715042 2.462731 16 C 4.930750 6.360951 6.168795 4.444342 1.500948 17 H 6.170128 7.023056 6.111306 4.200674 2.131345 18 H 5.029074 6.018143 4.995869 3.430471 2.117383 19 H 5.184660 5.627215 4.485782 2.604629 2.128834 20 H 4.895474 5.179317 4.782027 2.789188 2.095705 21 H 6.031029 6.723412 6.370206 4.327201 2.141921 22 H 5.369742 6.406089 6.803201 5.073456 2.889584 23 H 5.578127 6.038859 6.409875 4.704694 3.454645 24 H 4.754839 4.807038 5.855684 4.825899 4.795057 25 H 4.152478 3.898838 4.420672 3.224742 3.864002 26 H 3.120516 3.041618 4.336960 3.752772 4.508010 27 H 3.036992 4.197768 5.539375 4.831969 4.399397 28 H 4.685430 5.744439 6.881278 5.754837 4.551556 29 H 4.865821 6.459121 7.056073 5.643094 3.375985 30 H 4.332517 6.093124 7.067799 6.108879 4.523584 31 H 2.714190 4.691533 5.686406 5.347890 4.793243 32 H 2.948585 4.948841 5.294617 4.902059 4.277960 33 H 4.165778 6.213645 6.832337 6.164773 4.789406 34 H 4.176803 5.914245 5.673521 4.519235 2.741541 35 H 5.124977 6.991754 7.113057 5.825302 3.436741 36 H 5.434737 6.826657 6.853227 5.076411 2.131880 37 H 5.836795 7.234929 6.805980 5.049206 2.146827 38 Ni 2.219825 3.436714 3.493724 2.223754 2.076620 6 7 8 9 10 6 N 0.000000 7 N 2.867078 0.000000 8 C 4.248920 4.027657 0.000000 9 C 2.459420 3.731665 2.420429 0.000000 10 C 1.475216 3.504153 3.810690 1.534496 0.000000 11 C 1.466624 4.147395 5.159296 3.309999 2.425368 12 C 1.467234 2.509386 5.218335 3.642055 2.477675 13 C 2.474487 1.499590 4.887457 3.842094 3.040494 14 C 4.075577 1.481684 5.168114 5.175243 4.924061 15 C 3.750156 1.485356 3.344037 3.648579 3.856487 16 C 3.446149 2.466406 2.402196 2.471960 3.001361 17 H 4.866089 4.703152 1.106098 2.696477 4.117405 18 H 4.838604 3.976700 1.100554 3.378443 4.625419 19 H 4.434376 4.697295 1.096130 2.621682 4.071141 20 H 2.758815 4.377891 2.613236 1.105090 2.169550 21 H 3.425539 4.520960 2.627574 1.108639 2.187233 22 H 2.127044 3.425861 4.215150 2.192157 1.101240 23 H 2.136099 4.569790 4.574609 2.157713 1.106796 24 H 2.143295 4.888869 6.028075 3.925897 2.761829 25 H 2.101710 4.704746 4.811628 3.054043 2.617416 26 H 2.103059 4.211721 5.658838 4.140780 3.372628 27 H 2.073465 2.804200 5.799371 4.430393 3.391692 28 H 2.155944 3.461572 6.033437 4.183380 2.768481 29 H 2.841952 2.132478 4.750559 3.612732 2.844895 30 H 3.416280 2.136237 5.893834 4.942519 4.068009 31 H 4.053796 2.117399 5.901007 5.615469 5.146198 32 H 4.663389 2.120369 5.014078 5.480677 5.500437 33 H 4.816427 2.129754 5.774398 5.804750 5.498018 34 H 4.426116 2.085551 3.198560 4.156583 4.631785 35 H 4.522458 2.151377 4.253803 4.490433 4.540911 36 H 3.251404 2.810026 3.209620 2.442929 2.533445 37 H 4.496438 3.418435 2.366900 3.092984 3.881918 38 Ni 2.348096 2.128926 3.046279 2.863335 3.114969 11 12 13 14 15 11 C 0.000000 12 C 2.424912 0.000000 13 C 3.773178 1.532195 0.000000 14 C 5.161771 3.431804 2.431119 0.000000 15 C 5.138079 3.666182 2.472648 2.393664 0.000000 16 C 4.816897 3.808462 2.984710 3.752288 1.516465 17 H 5.828991 5.803950 5.393702 5.904306 3.798814 18 H 5.806098 5.628683 5.094448 4.864205 3.158005 19 H 5.054450 5.600683 5.533572 5.812019 4.260755 20 H 3.143089 4.152980 4.604607 5.732790 4.446021 21 H 4.253490 4.488244 4.547544 5.982861 4.149738 22 H 3.272403 2.499500 2.676217 4.829211 3.619121 23 H 2.454620 3.136087 3.968771 5.953664 4.958531 24 H 1.111261 2.734437 4.203902 5.898180 5.878162 25 H 1.102283 3.372325 4.557432 5.798119 5.500065 26 H 1.101383 2.657409 3.987339 4.948050 5.396171 27 H 2.536265 1.105023 2.159205 3.313292 4.193700 28 H 2.810004 1.111811 2.170592 4.328466 4.482337 29 H 4.233166 2.180613 1.099067 3.219740 2.448271 30 H 4.558893 2.165771 1.103364 2.396524 3.103719 31 H 4.911515 3.229450 2.618971 1.098749 3.357623 32 H 5.668552 4.282363 3.390592 1.100044 2.659249 33 H 6.000439 3.989945 2.716626 1.107457 2.603950 34 H 5.698245 4.480562 3.398096 2.543822 1.104587 35 H 5.956137 4.163314 2.731239 2.669648 1.111125 36 H 4.648587 3.482747 2.737474 4.168769 2.176800 37 H 5.824549 4.899301 4.003391 4.538998 2.155195 38 Ni 3.168921 3.015696 3.048059 3.068130 2.787073 16 17 18 19 20 16 C 0.000000 17 H 2.590560 0.000000 18 H 2.661934 1.804731 0.000000 19 H 3.371102 1.796785 1.791312 0.000000 20 H 3.400481 3.046767 3.590681 2.332975 0.000000 21 H 2.728479 2.425402 3.662396 2.904739 1.793190 22 H 2.790701 4.352099 4.948552 4.704906 3.092472 23 H 4.025931 4.782993 5.493581 4.659953 2.449480 24 H 5.492777 6.578987 6.746655 5.953374 3.841152 25 H 4.974191 5.469518 5.545971 4.496870 2.540092 26 H 5.352736 6.461407 6.147614 5.524612 3.919051 27 H 4.590277 6.521430 6.096076 6.087858 4.759972 28 H 4.489414 6.491086 6.536445 6.422632 4.737158 29 H 2.573434 5.036408 5.055988 5.503540 4.552991 30 H 3.892546 6.393288 5.994108 6.573202 5.699659 31 H 4.572219 6.701480 5.686339 6.420048 6.072672 32 H 4.029085 5.828461 4.509983 5.602247 5.921217 33 H 4.048002 6.369345 5.433120 6.545099 6.496831 34 H 2.158409 3.774289 2.663099 4.071697 4.780723 35 H 2.171917 4.516409 4.030200 5.243602 5.391703 36 H 1.097412 3.206544 3.674471 4.078592 3.524429 37 H 1.102060 2.167142 2.492895 3.444532 3.966223 38 Ni 2.927400 4.020413 3.176323 3.247047 2.977306 21 22 23 24 25 21 H 0.000000 22 H 2.496734 0.000000 23 H 2.534411 1.762756 0.000000 24 H 4.706172 3.428000 2.424317 0.000000 25 H 3.949686 3.655453 2.484628 1.803791 0.000000 26 H 5.165551 4.146229 3.541755 1.808664 1.783999 27 H 5.380441 3.577196 3.974116 2.916527 3.547612 28 H 4.871182 2.559164 3.129163 2.662500 3.806309 29 H 4.074585 2.132343 3.748790 4.547408 4.914624 30 H 5.616348 3.608783 4.916340 4.876617 5.450336 31 H 6.516858 5.129673 6.076524 5.580460 5.661733 32 H 6.296050 5.535020 6.549140 6.528957 6.155478 33 H 6.485600 5.191137 6.533338 6.632573 6.691565 34 H 4.679063 4.564272 5.727642 6.559188 5.944160 35 H 4.838395 4.056212 5.609671 6.581240 6.416642 36 H 2.531240 1.979302 3.472028 5.123044 4.909522 37 H 3.011444 3.625248 4.811914 6.492740 5.874372 38 Ni 3.890213 3.685707 4.025553 4.205474 3.298084 26 27 28 29 30 26 H 0.000000 27 H 2.285564 0.000000 28 H 3.179261 1.794448 0.000000 29 H 4.682669 3.077354 2.472170 0.000000 30 H 4.616411 2.449536 2.519817 1.758366 0.000000 31 H 4.511599 2.781960 4.073198 3.614238 2.377813 32 H 5.386526 4.102172 5.266723 4.113707 3.487570 33 H 5.864325 3.993771 4.708510 3.276174 2.355875 34 H 5.839719 4.838554 5.401787 3.530767 3.956671 35 H 6.227844 4.725710 4.808829 2.490224 3.047752 36 H 5.320367 4.437842 3.918444 1.996031 3.632610 37 H 6.392921 5.689074 5.530531 3.477654 4.824926 38 Ni 3.192406 3.137749 4.083445 3.609701 3.931255 31 32 33 34 35 31 H 0.000000 32 H 1.793671 0.000000 33 H 1.796785 1.804621 0.000000 34 H 3.574044 2.323184 2.854023 0.000000 35 H 3.658876 3.071870 2.392046 1.796903 0.000000 36 H 4.864334 4.682136 4.351433 3.084063 2.502022 37 H 5.463053 4.671785 4.703563 2.471139 2.522624 38 Ni 3.356439 3.097443 4.041540 2.864315 3.849570 36 37 38 36 H 0.000000 37 H 1.761062 0.000000 38 Ni 3.498847 3.818758 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.478752 -1.546715 -0.560973 2 16 0 -3.165689 -0.937217 0.439282 3 16 0 -3.388366 0.852253 -0.524786 4 16 0 -1.541260 1.639592 -0.054192 5 7 0 1.505379 1.529238 -0.323460 6 7 0 0.946612 -0.377758 1.740243 7 7 0 1.595858 -1.232670 -0.918280 8 6 0 1.241193 2.775568 -1.092261 9 6 0 1.664000 1.891746 1.121010 10 6 0 1.951815 0.669508 2.003039 11 6 0 -0.099683 -0.373869 2.767977 12 6 0 1.499234 -1.722259 1.540986 13 6 0 2.336566 -1.791662 0.259705 14 6 0 1.207179 -2.340657 -1.821984 15 6 0 2.433720 -0.288667 -1.701304 16 6 0 2.770065 0.935805 -0.872325 17 1 0 2.124530 3.439121 -1.038742 18 1 0 1.038610 2.510152 -2.140943 19 1 0 0.370585 3.295535 -0.676118 20 1 0 0.709043 2.353373 1.431143 21 1 0 2.466017 2.649503 1.228958 22 1 0 2.967479 0.279378 1.832881 23 1 0 1.921720 0.987058 3.062876 24 1 0 0.298182 -0.672153 3.761773 25 1 0 -0.528249 0.639186 2.839241 26 1 0 -0.902992 -1.065024 2.467903 27 1 0 0.636934 -2.406043 1.441212 28 1 0 2.114065 -2.065347 2.401448 29 1 0 3.285554 -1.251025 0.382509 30 1 0 2.609641 -2.841070 0.055784 31 1 0 0.641552 -3.092646 -1.254685 32 1 0 0.578133 -1.948976 -2.634994 33 1 0 2.113374 -2.814546 -2.247075 34 1 0 1.831911 0.006052 -2.579415 35 1 0 3.361489 -0.782343 -2.062034 36 1 0 3.446021 0.692571 -0.042727 37 1 0 3.297419 1.675248 -1.496550 38 28 0 0.015878 0.082880 -0.365725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4548288 0.2762169 0.2493483 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2696.4950741543 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51007 LenP2D= 106066. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.88D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999951 0.001963 0.005098 -0.008241 Ang= 1.13 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18184332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 888. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1140 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 888. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2245 1831. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.74D-02 DF= -1.07D-06 DXR= 5.50D-02 DFR= 3.03D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Restarting incremental Fock formation. LinEq1: Iter= 0 NonCon= 1 RMS=1.11D-04 Max=2.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.52D-05 Max=8.39D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.37D-04 Max=3.57D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=8.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.12D-05 Max=2.53D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.91D-05 Max=3.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.92D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.81D-06 Max=5.72D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.79D-06 Max=5.54D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.56D-06 Max=1.34D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.65D-06 Max=7.91D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.67D-07 Max=4.43D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.53D-07 Max=1.43D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.15D-07 Max=9.35D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.54D-07 Max=1.47D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.08D-07 Max=7.73D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.20D-08 Max=2.16D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.08D-08 Max=6.99D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.13D-08 Max=4.64D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=6.08D-09 Max=2.09D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 19 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -7.32D-04 DF= -8.00D-11 DXR= 7.32D-04 DFR= 5.38D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.04D-06 Max=1.81D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.31D-06 Max=5.02D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.43D-06 Max=2.33D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.82D-07 Max=1.15D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.43D-07 Max=4.74D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.08D-07 Max=2.47D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.40D-07 Max=1.67D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-07 Max=9.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.29D-08 Max=6.18D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.62D-08 Max=1.57D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.36D-08 Max=7.34D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.24D-09 Max=4.48D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.80D-09 Max=1.47D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.16D-09 Max=7.33D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.03D-10 Max=3.85D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.10D-10 Max=2.60D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.65D-10 Max=2.23D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.43D-10 Max=7.63D-09 NDo= 1 Linear equations converged to 1.498D-09 1.498D-08 after 17 iterations. Error on total polarization charges = 0.02137 SCF Done: E(RMN15L) = -3620.52614021 a.u. after 15 cycles Convg = 0.5865D-08 79 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51007 LenP2D= 106066. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002070965 0.000857020 0.001340159 2 16 0.000743972 -0.000735210 -0.000231897 3 16 0.000390898 0.001399720 -0.000323972 4 16 -0.000001282 -0.001846677 0.000519802 5 7 0.000003420 0.000599880 0.001807037 6 7 0.001310416 -0.001667569 0.005128170 7 7 -0.003608172 0.002020720 0.000879533 8 6 -0.001780694 -0.000201791 0.000189907 9 6 0.000681240 0.000066565 0.000431812 10 6 -0.002311727 -0.000288457 -0.001170871 11 6 0.000834162 -0.000293312 -0.001526215 12 6 -0.001311969 0.001149955 -0.001153677 13 6 -0.000212363 -0.000105126 0.000449822 14 6 0.000475343 -0.001060264 0.000210982 15 6 0.001484921 0.000414184 -0.000433175 16 6 -0.000877409 -0.000899626 -0.000296578 17 1 -0.000156853 -0.000145340 0.000157777 18 1 0.000088646 0.000091953 -0.000051353 19 1 -0.000167884 0.000162875 -0.000390786 20 1 0.000494938 -0.000078282 -0.000117069 21 1 0.000392843 -0.000017905 0.000001125 22 1 -0.000459018 -0.000289702 0.000353573 23 1 0.000515338 0.000460322 0.000068781 24 1 -0.000040564 0.000018558 0.000228225 25 1 -0.000145705 0.000031682 0.000019686 26 1 -0.000144983 0.000047951 0.000008064 27 1 -0.000039754 0.000109078 0.000229028 28 1 0.000411016 -0.000318717 0.000080609 29 1 0.000249589 0.000227834 -0.000152802 30 1 -0.000398222 0.000005972 0.000166689 31 1 -0.000123414 -0.000226550 0.000028993 32 1 -0.000143198 0.000242031 0.000228357 33 1 -0.000121620 0.000164031 0.000020170 34 1 0.000486497 0.000522209 -0.000442384 35 1 -0.000933183 -0.000433107 0.000579759 36 1 0.000373062 -0.000086852 -0.001146047 37 1 -0.000342007 0.000003764 -0.000113939 38 28 0.002312756 0.000098179 -0.005577295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005577295 RMS 0.001080177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004177240 RMS 0.000636570 Search for a local minimum. Step number 6 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.91D-03 DEPred=-2.10D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.4270D+00 9.2077D-01 Trust test= 9.07D-01 RLast= 3.07D-01 DXMaxT set to 9.21D-01 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00485 0.00586 0.00619 0.00653 0.00681 Eigenvalues --- 0.00700 0.00757 0.00936 0.01445 0.01886 Eigenvalues --- 0.02040 0.02458 0.02752 0.03000 0.03613 Eigenvalues --- 0.03837 0.03850 0.04136 0.04243 0.04514 Eigenvalues --- 0.04938 0.04995 0.05026 0.05172 0.05231 Eigenvalues --- 0.05482 0.05720 0.05931 0.05971 0.05990 Eigenvalues --- 0.06022 0.06073 0.06190 0.06477 0.06862 Eigenvalues --- 0.07373 0.07434 0.07664 0.07870 0.07905 Eigenvalues --- 0.07998 0.08114 0.08241 0.08290 0.08612 Eigenvalues --- 0.08998 0.09393 0.09486 0.09541 0.10160 Eigenvalues --- 0.10574 0.11430 0.11760 0.12440 0.12931 Eigenvalues --- 0.14193 0.14373 0.15806 0.15977 0.15986 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16245 0.17320 0.18002 0.18568 Eigenvalues --- 0.23257 0.27352 0.27960 0.28104 0.28127 Eigenvalues --- 0.28268 0.29259 0.30112 0.31359 0.32262 Eigenvalues --- 0.32528 0.32552 0.32644 0.32688 0.32742 Eigenvalues --- 0.32759 0.32865 0.32982 0.33027 0.33182 Eigenvalues --- 0.33185 0.33222 0.33226 0.33493 0.33496 Eigenvalues --- 0.33511 0.33556 0.33601 0.33645 0.33703 Eigenvalues --- 0.33722 0.33779 0.33976 0.34663 0.35012 Eigenvalues --- 0.35124 0.35805 0.91333 RFO step: Lambda=-9.66037952D-04 EMin= 4.84608006D-03 Quartic linear search produced a step of -0.13780. Iteration 1 RMS(Cart)= 0.01958293 RMS(Int)= 0.00071950 Iteration 2 RMS(Cart)= 0.00055120 RMS(Int)= 0.00009645 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00009644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88096 -0.00055 -0.00011 -0.00028 -0.00034 3.88062 R2 4.19486 -0.00251 -0.01172 0.00222 -0.00953 4.18533 R3 3.86412 0.00089 -0.00085 0.00727 0.00641 3.87053 R4 3.89722 -0.00082 -0.00027 -0.00162 -0.00186 3.89536 R5 4.20229 -0.00137 -0.00749 -0.00721 -0.01473 4.18756 R6 2.81194 0.00024 0.00190 -0.00211 -0.00020 2.81174 R7 2.83022 -0.00020 0.00091 -0.00030 0.00050 2.83072 R8 2.83638 0.00149 0.00242 -0.00261 -0.00021 2.83617 R9 2.78775 -0.00136 0.00167 -0.00514 -0.00337 2.78439 R10 2.77152 -0.00123 0.00029 -0.00480 -0.00452 2.76700 R11 2.77267 -0.00143 -0.00048 -0.00574 -0.00628 2.76639 R12 4.43726 0.00241 0.00347 0.04160 0.04522 4.48248 R13 2.83381 0.00036 -0.00027 0.00298 0.00265 2.83646 R14 2.79998 0.00034 -0.00004 0.00211 0.00207 2.80205 R15 2.80692 -0.00020 0.00136 0.00171 0.00304 2.80996 R16 4.02309 -0.00418 -0.00336 -0.04806 -0.05138 3.97171 R17 2.09022 -0.00020 -0.00046 0.00037 -0.00010 2.09012 R18 2.07974 0.00001 -0.00014 0.00024 0.00011 2.07985 R19 2.07139 0.00008 0.00032 -0.00135 -0.00103 2.07036 R20 2.89978 -0.00048 0.00091 -0.00187 -0.00095 2.89883 R21 2.08832 -0.00049 -0.00028 -0.00058 -0.00085 2.08746 R22 2.09502 0.00028 -0.00004 0.00035 0.00031 2.09533 R23 2.08104 -0.00035 -0.00024 -0.00012 -0.00036 2.08069 R24 2.09154 0.00018 0.00010 0.00042 0.00052 2.09206 R25 2.09998 0.00019 0.00009 0.00042 0.00051 2.10048 R26 2.08301 0.00008 0.00011 -0.00008 0.00004 2.08305 R27 2.08131 0.00007 -0.00069 0.00203 0.00134 2.08265 R28 2.89543 -0.00023 0.00023 -0.00093 -0.00071 2.89472 R29 2.08819 -0.00006 -0.00008 0.00009 0.00001 2.08820 R30 2.10102 0.00037 -0.00003 0.00100 0.00097 2.10199 R31 2.07694 0.00030 0.00012 0.00034 0.00046 2.07740 R32 2.08506 -0.00012 0.00008 -0.00075 -0.00067 2.08438 R33 2.07634 0.00023 -0.00016 0.00070 0.00053 2.07687 R34 2.07878 -0.00001 -0.00000 -0.00018 -0.00018 2.07860 R35 2.09279 -0.00018 0.00011 -0.00101 -0.00090 2.09189 R36 2.86570 -0.00084 0.00058 -0.00313 -0.00267 2.86304 R37 2.08737 0.00026 0.00006 0.00029 0.00035 2.08771 R38 2.09972 -0.00073 -0.00014 -0.00140 -0.00154 2.09818 R39 2.07381 -0.00067 -0.00063 -0.00036 -0.00100 2.07281 R40 2.08259 -0.00011 -0.00023 -0.00001 -0.00024 2.08235 A1 1.86748 -0.00045 0.00629 -0.00077 0.00537 1.87286 A2 1.69062 0.00075 0.00039 -0.00061 0.00002 1.69064 A3 1.70014 -0.00079 -0.00011 -0.00676 -0.00675 1.69339 A4 1.90491 0.00006 0.00373 -0.00007 0.00348 1.90839 A5 1.89059 -0.00007 -0.00070 0.00374 0.00319 1.89379 A6 1.86692 0.00095 0.00319 -0.00835 -0.00518 1.86174 A7 1.93815 -0.00033 0.00143 0.00359 0.00493 1.94307 A8 1.93841 0.00001 -0.00045 0.00786 0.00737 1.94578 A9 2.00212 0.00071 -0.00270 0.00406 0.00122 2.00334 A10 1.86565 -0.00066 0.00218 -0.00393 -0.00170 1.86394 A11 1.94582 -0.00019 -0.00004 0.00583 0.00582 1.95164 A12 1.92324 0.00076 0.00069 -0.00149 -0.00086 1.92238 A13 1.77957 -0.00067 0.00063 -0.01504 -0.01436 1.76521 A14 1.90703 -0.00093 -0.00100 -0.00652 -0.00760 1.89943 A15 1.95238 0.00105 -0.00045 0.00234 0.00189 1.95427 A16 1.97473 0.00039 0.00152 0.00475 0.00632 1.98105 A17 1.87727 0.00029 0.00054 -0.00642 -0.00587 1.87139 A18 2.01054 0.00063 -0.00083 0.00542 0.00459 2.01513 A19 1.73425 -0.00134 0.00030 0.00066 0.00096 1.73521 A20 1.91313 -0.00029 -0.00023 -0.00271 -0.00294 1.91019 A21 1.89969 0.00006 -0.00036 0.00081 0.00045 1.90014 A22 1.92004 0.00058 0.00001 0.00397 0.00398 1.92402 A23 1.91536 0.00001 0.00052 -0.00101 -0.00049 1.91487 A24 1.90853 -0.00007 -0.00024 0.00001 -0.00023 1.90831 A25 1.90705 -0.00028 0.00031 -0.00108 -0.00077 1.90628 A26 1.96216 0.00040 0.00042 0.00190 0.00215 1.96431 A27 1.85486 -0.00037 0.00060 -0.00525 -0.00456 1.85030 A28 1.91343 0.00010 -0.00233 0.00546 0.00315 1.91658 A29 1.91080 -0.00059 -0.00138 0.00000 -0.00138 1.90942 A30 1.93131 0.00032 0.00267 -0.00305 -0.00031 1.93100 A31 1.88841 0.00009 -0.00008 0.00084 0.00073 1.88914 A32 1.91266 -0.00072 0.00413 0.00378 0.00791 1.92058 A33 1.92775 -0.00057 -0.00097 -0.00671 -0.00766 1.92010 A34 1.93450 0.00110 -0.00059 0.00641 0.00579 1.94029 A35 1.94588 0.00112 -0.00228 0.00235 0.00007 1.94595 A36 1.89314 -0.00063 0.00020 -0.00325 -0.00308 1.89005 A37 1.84905 -0.00025 -0.00072 -0.00261 -0.00331 1.84574 A38 1.95039 0.00016 -0.00089 0.00406 0.00317 1.95356 A39 1.90193 0.00008 0.00074 -0.00120 -0.00047 1.90146 A40 1.90471 0.00009 0.00070 -0.00127 -0.00058 1.90413 A41 1.90506 -0.00011 -0.00014 -0.00070 -0.00084 1.90422 A42 1.91383 -0.00008 -0.00029 0.00052 0.00023 1.91406 A43 1.88680 -0.00015 -0.00008 -0.00159 -0.00167 1.88513 A44 1.94003 0.00017 -0.00159 -0.00048 -0.00210 1.93793 A45 1.86020 0.00001 0.00014 0.00112 0.00129 1.86150 A46 1.96704 0.00001 0.00103 0.00074 0.00176 1.96879 A47 1.89961 -0.00017 0.00023 0.00316 0.00343 1.90304 A48 1.90816 -0.00002 0.00026 -0.00439 -0.00414 1.90402 A49 1.88647 -0.00000 -0.00005 0.00017 0.00011 1.88658 A50 1.94989 0.00009 0.00018 0.00232 0.00251 1.95240 A51 1.90805 0.00004 -0.00073 0.00160 0.00088 1.90893 A52 1.90880 -0.00016 -0.00051 -0.00165 -0.00218 1.90661 A53 1.93494 0.00016 0.00073 0.00024 0.00097 1.93591 A54 1.91016 -0.00026 0.00037 -0.00405 -0.00370 1.90646 A55 1.84918 0.00013 -0.00006 0.00145 0.00140 1.85058 A56 1.90914 0.00025 0.00076 -0.00065 0.00011 1.90925 A57 1.91189 -0.00048 -0.00010 -0.00229 -0.00239 1.90950 A58 1.91713 0.00000 -0.00050 0.00016 -0.00034 1.91679 A59 1.90806 0.00004 0.00019 -0.00017 0.00001 1.90807 A60 1.90346 -0.00002 -0.00029 0.00180 0.00151 1.90497 A61 1.91409 0.00022 -0.00005 0.00115 0.00110 1.91519 A62 1.92848 -0.00091 0.00348 -0.00371 -0.00039 1.92809 A63 1.85597 0.00027 0.00101 0.00214 0.00329 1.85925 A64 1.93882 0.00017 -0.00145 -0.00529 -0.00672 1.93210 A65 1.91768 -0.00024 0.00157 -0.00468 -0.00301 1.91467 A66 1.92947 0.00083 -0.00414 0.01052 0.00642 1.93589 A67 1.89165 -0.00014 -0.00038 0.00065 0.00024 1.89189 A68 1.90949 0.00087 -0.00147 0.00746 0.00594 1.91544 A69 1.90730 -0.00026 0.00061 0.00310 0.00376 1.91107 A70 1.92308 0.00018 0.00105 -0.00620 -0.00515 1.91793 A71 1.95077 -0.00035 -0.00153 0.00046 -0.00114 1.94963 A72 1.91588 -0.00055 0.00237 -0.00642 -0.00397 1.91190 A73 1.85684 0.00008 -0.00099 0.00123 0.00023 1.85707 A74 1.62558 0.00084 -0.00142 0.00035 -0.00084 1.62474 A75 1.77395 -0.00149 0.00025 -0.01372 -0.01343 1.76052 A76 1.59403 -0.00140 0.00086 -0.01512 -0.01398 1.58004 A77 1.86423 -0.00102 -0.00028 -0.01433 -0.01527 1.84896 A78 2.99056 0.00114 0.00154 0.02070 0.02236 3.01293 A79 1.38715 0.00030 -0.00103 0.00391 0.00269 1.38984 D1 0.93657 -0.00063 -0.00669 -0.00339 -0.01023 0.92635 D2 -0.43196 0.00082 0.00493 0.01108 0.01618 -0.41577 D3 1.45093 -0.00022 0.00434 -0.00528 -0.00128 1.44965 D4 2.83900 -0.00018 0.00346 -0.00419 -0.00106 2.83795 D5 -1.00636 0.00021 0.00882 -0.00672 0.00223 -1.00413 D6 0.78131 0.00000 -0.00166 0.01540 0.01377 0.79508 D7 -0.21613 -0.00079 -0.00249 -0.01691 -0.01950 -0.23563 D8 -2.01660 0.00064 -0.00227 -0.00076 -0.00328 -2.01988 D9 1.89563 -0.00059 -0.00036 -0.04856 -0.04892 1.84671 D10 1.12944 -0.00004 -0.00121 -0.00089 -0.00214 1.12730 D11 -3.05875 -0.00017 -0.00093 -0.00325 -0.00422 -3.06297 D12 -0.96974 -0.00013 -0.00078 -0.00168 -0.00249 -0.97224 D13 -0.96101 -0.00013 -0.00433 -0.00252 -0.00681 -0.96782 D14 1.13398 -0.00026 -0.00405 -0.00487 -0.00889 1.12509 D15 -3.06020 -0.00022 -0.00390 -0.00330 -0.00716 -3.06736 D16 -3.13421 -0.00157 -0.01128 -0.02396 -0.03531 3.11367 D17 1.05884 -0.00084 -0.01021 -0.02168 -0.03192 1.02692 D18 -0.97823 -0.00080 -0.00926 -0.02257 -0.03188 -1.01010 D19 -1.08900 -0.00065 -0.00699 -0.02980 -0.03685 -1.12585 D20 3.10405 0.00008 -0.00592 -0.02752 -0.03346 3.07059 D21 1.06698 0.00012 -0.00497 -0.02841 -0.03342 1.03356 D22 -1.86029 0.00041 -0.00215 -0.00240 -0.00463 -1.86492 D23 2.28186 0.00045 0.00028 -0.00975 -0.00950 2.27236 D24 0.24757 0.00040 0.00051 -0.00949 -0.00901 0.23855 D25 2.36327 0.00012 -0.00408 -0.00388 -0.00807 2.35520 D26 0.22224 0.00016 -0.00165 -0.01123 -0.01295 0.20930 D27 -1.81205 0.00011 -0.00142 -0.01097 -0.01246 -1.82451 D28 -1.73808 0.00063 -0.00445 0.00511 0.00068 -1.73740 D29 2.39468 0.00009 -0.00372 0.00408 0.00038 2.39506 D30 0.35081 0.00008 -0.00189 0.00752 0.00566 0.35647 D31 2.31909 0.00029 -0.00181 -0.01326 -0.01503 2.30406 D32 0.16866 -0.00025 -0.00107 -0.01429 -0.01533 0.15333 D33 -1.87521 -0.00026 0.00076 -0.01086 -0.01005 -1.88526 D34 0.36043 0.00115 -0.00250 0.00537 0.00282 0.36324 D35 -1.79000 0.00061 -0.00176 0.00434 0.00252 -1.78748 D36 2.44932 0.00060 0.00007 0.00778 0.00780 2.45711 D37 -1.16030 -0.00035 0.00376 -0.00809 -0.00432 -1.16462 D38 0.94645 -0.00034 0.00350 -0.00718 -0.00367 0.94278 D39 3.00325 -0.00042 0.00423 -0.01052 -0.00627 2.99698 D40 1.09601 0.00045 -0.00026 0.00865 0.00837 1.10439 D41 -3.08042 0.00047 -0.00051 0.00956 0.00902 -3.07140 D42 -1.02361 0.00039 0.00022 0.00622 0.00642 -1.01719 D43 3.05889 -0.00003 0.00089 -0.00717 -0.00627 3.05262 D44 -1.11755 -0.00001 0.00063 -0.00627 -0.00562 -1.12317 D45 0.93926 -0.00009 0.00136 -0.00960 -0.00823 0.93103 D46 -1.15508 0.00008 -0.00216 0.00965 0.00749 -1.14759 D47 3.06063 0.00019 -0.00166 0.00543 0.00373 3.06436 D48 0.99406 0.00018 -0.00227 0.00410 0.00178 0.99584 D49 2.90585 -0.00037 0.00072 -0.00982 -0.00904 2.89681 D50 0.83838 -0.00026 0.00123 -0.01404 -0.01280 0.82558 D51 -1.22820 -0.00027 0.00061 -0.01538 -0.01476 -1.24295 D52 0.85413 -0.00080 -0.00042 -0.00234 -0.00264 0.85148 D53 -1.21335 -0.00069 0.00008 -0.00655 -0.00640 -1.21975 D54 3.00326 -0.00069 -0.00053 -0.00789 -0.00836 2.99490 D55 -3.12140 -0.00031 -0.00116 -0.01578 -0.01687 -3.13827 D56 -1.42967 -0.00015 -0.00267 -0.02342 -0.02563 -1.45530 D57 1.60512 0.00079 -0.00180 -0.00348 -0.00544 1.59968 D58 -1.01321 -0.00026 0.00004 -0.00952 -0.00948 -1.02269 D59 0.67853 -0.00010 -0.00146 -0.01716 -0.01825 0.66028 D60 -2.56987 0.00084 -0.00059 0.00277 0.00194 -2.56792 D61 1.05468 -0.00050 0.00065 -0.01148 -0.01075 1.04392 D62 2.74641 -0.00035 -0.00086 -0.01912 -0.01952 2.72689 D63 -0.50198 0.00060 0.00001 0.00082 0.00067 -0.50131 D64 -1.89390 0.00021 0.00207 0.00096 0.00308 -1.89082 D65 2.24098 -0.00008 0.00154 -0.00204 -0.00048 2.24049 D66 0.22356 -0.00017 0.00230 -0.00375 -0.00143 0.22213 D67 2.31259 -0.00020 0.00233 0.01174 0.01413 2.32671 D68 0.16428 -0.00049 0.00180 0.00874 0.01056 0.17484 D69 -1.85314 -0.00058 0.00255 0.00703 0.00962 -1.84353 D70 0.37117 0.00059 0.00132 0.00664 0.00796 0.37913 D71 -1.77714 0.00030 0.00079 0.00365 0.00440 -1.77274 D72 2.48862 0.00021 0.00155 0.00194 0.00346 2.49208 D73 0.95281 -0.00022 0.00017 -0.00403 -0.00388 0.94893 D74 3.04391 -0.00031 0.00080 -0.00602 -0.00525 3.03866 D75 -1.13584 -0.00034 0.00037 -0.00594 -0.00560 -1.14144 D76 3.07557 0.00068 -0.00063 -0.00890 -0.00951 3.06606 D77 -1.11652 0.00059 -0.00000 -0.01090 -0.01087 -1.12739 D78 0.98691 0.00056 -0.00044 -0.01081 -0.01122 0.97569 D79 -1.29256 -0.00045 -0.00036 -0.00930 -0.00965 -1.30221 D80 0.79854 -0.00054 0.00027 -0.01129 -0.01101 0.78752 D81 2.90197 -0.00057 -0.00016 -0.01121 -0.01137 2.89061 D82 -1.13325 -0.00058 0.00320 -0.01260 -0.00945 -1.14269 D83 3.06959 0.00004 -0.00131 -0.00623 -0.00757 3.06202 D84 1.01484 -0.00004 -0.00068 -0.00545 -0.00620 1.00865 D85 3.05571 -0.00025 0.00435 -0.00182 0.00255 3.05826 D86 0.97536 0.00038 -0.00016 0.00455 0.00443 0.97979 D87 -1.07938 0.00030 0.00047 0.00533 0.00580 -1.07358 D88 0.95584 -0.00044 0.00493 -0.00576 -0.00080 0.95504 D89 -1.12451 0.00019 0.00042 0.00061 0.00108 -1.12343 D90 3.10393 0.00010 0.00105 0.00139 0.00245 3.10638 D91 -1.70049 0.00053 -0.00095 0.00755 0.00668 -1.69381 D92 2.46889 0.00020 -0.00293 0.03844 0.03564 2.50453 D93 0.07263 -0.00074 -0.00084 -0.00366 -0.00444 0.06819 D94 0.51086 0.00012 -0.00173 0.00742 0.00573 0.51658 D95 -1.60295 -0.00021 -0.00371 0.03831 0.03469 -1.56827 D96 2.28398 -0.00115 -0.00163 -0.00380 -0.00540 2.27858 D97 2.51016 -0.00008 -0.00125 0.00243 0.00121 2.51138 D98 0.39635 -0.00041 -0.00323 0.03332 0.03017 0.42652 D99 -1.99990 -0.00135 -0.00114 -0.00879 -0.00991 -2.00981 D100 -0.89658 0.00099 0.00591 0.01730 0.02311 -0.87347 D101 1.24311 0.00052 0.00597 0.01299 0.01894 1.26205 D102 -3.01064 0.00047 0.00395 0.00919 0.01312 -2.99752 D103 1.16075 0.00040 0.00601 0.01194 0.01786 1.17861 D104 -2.98275 -0.00007 0.00607 0.00763 0.01369 -2.96906 D105 -0.95331 -0.00012 0.00405 0.00383 0.00786 -0.94545 D106 -3.04255 0.00034 0.00667 0.01110 0.01771 -3.02485 D107 -0.90287 -0.00013 0.00673 0.00679 0.01354 -0.88933 D108 1.12657 -0.00018 0.00471 0.00299 0.00771 1.13428 D109 -0.87628 -0.00032 -0.00032 -0.01104 -0.01142 -0.88769 D110 1.25668 -0.00009 -0.00062 -0.00719 -0.00783 1.24885 D111 -2.99294 0.00001 -0.00004 -0.00772 -0.00779 -3.00073 D112 1.16731 -0.00032 -0.00092 -0.00802 -0.00897 1.15833 D113 -2.98292 -0.00009 -0.00122 -0.00418 -0.00539 -2.98831 D114 -0.94936 0.00001 -0.00064 -0.00471 -0.00534 -0.95470 D115 -3.05883 -0.00043 -0.00071 -0.00851 -0.00924 -3.06807 D116 -0.92588 -0.00020 -0.00100 -0.00466 -0.00565 -0.93153 D117 1.10769 -0.00010 -0.00042 -0.00519 -0.00561 1.10208 D118 -0.92302 0.00093 0.00173 0.02979 0.03151 -0.89151 D119 1.19189 0.00097 0.00055 0.03907 0.03958 1.23147 D120 -3.03526 0.00050 -0.00012 0.03676 0.03663 -2.99863 D121 1.11955 0.00057 0.00615 0.02736 0.03348 1.15303 D122 -3.04873 0.00060 0.00496 0.03664 0.04154 -3.00718 D123 -0.99269 0.00014 0.00429 0.03433 0.03859 -0.95409 D124 -3.07654 0.00077 0.00408 0.03180 0.03589 -3.04065 D125 -0.96163 0.00081 0.00289 0.04108 0.04396 -0.91767 D126 1.09441 0.00034 0.00223 0.03877 0.04101 1.13542 Item Value Threshold Converged? Maximum Force 0.004177 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.095416 0.001800 NO RMS Displacement 0.019978 0.001200 NO Predicted change in Energy=-5.647959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.398391 -1.506119 -0.643220 2 16 0 -3.120274 -0.843177 0.258242 3 16 0 -3.256073 0.934244 -0.750440 4 16 0 -1.415306 1.679159 -0.197469 5 7 0 1.640858 1.489593 -0.319331 6 7 0 0.927884 -0.348711 1.757227 7 7 0 1.652063 -1.272501 -0.864142 8 6 0 1.427140 2.724025 -1.122060 9 6 0 1.774626 1.876648 1.121555 10 6 0 1.960223 0.663390 2.041716 11 6 0 -0.168725 -0.283023 2.725275 12 6 0 1.433489 -1.713457 1.599540 13 6 0 2.322367 -1.830423 0.357491 14 6 0 1.271689 -2.394475 -1.755839 15 6 0 2.557588 -0.382521 -1.638108 16 6 0 2.899896 0.854514 -0.833150 17 1 0 2.326153 3.365129 -1.058038 18 1 0 1.247297 2.440375 -2.170173 19 1 0 0.559880 3.276521 -0.744013 20 1 0 0.836872 2.397370 1.385548 21 1 0 2.614083 2.590887 1.242451 22 1 0 2.962375 0.221373 1.929343 23 1 0 1.900953 1.010914 3.091151 24 1 0 0.160475 -0.575194 3.745941 25 1 0 -0.559984 0.747118 2.753477 26 1 0 -0.982809 -0.947765 2.393620 27 1 0 0.550483 -2.365772 1.473552 28 1 0 2.001134 -2.068232 2.487896 29 1 0 3.282721 -1.318377 0.512462 30 1 0 2.567523 -2.891887 0.184808 31 1 0 0.662950 -3.116802 -1.194101 32 1 0 0.686759 -2.006214 -2.602595 33 1 0 2.181707 -2.900841 -2.131156 34 1 0 2.007834 -0.092289 -2.551374 35 1 0 3.477472 -0.925758 -1.940586 36 1 0 3.561803 0.619892 0.009458 37 1 0 3.447280 1.568535 -1.469393 38 28 0 0.116800 0.094760 -0.427262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.053535 0.000000 3 S 3.068852 2.048196 0.000000 4 S 3.216361 3.078435 2.061334 0.000000 5 N 4.279747 5.333271 4.947141 3.064462 0.000000 6 N 3.537414 4.345001 5.043795 3.663828 2.863527 7 N 3.067353 4.921307 5.382606 4.308770 2.815335 8 C 5.109504 5.942149 5.027315 3.166404 1.487908 9 C 4.962417 5.665933 5.449809 3.457527 1.497951 10 C 4.816217 5.591241 5.922773 4.176114 2.521735 11 C 3.788773 3.887372 4.805627 3.734508 3.960604 12 C 3.618357 4.826305 5.875774 4.780660 3.739598 13 C 3.866606 5.532345 6.323756 5.157068 3.456161 14 C 3.025958 5.074681 5.708925 5.122788 4.157623 15 C 4.231081 6.003870 6.026647 4.702112 2.466653 16 C 4.907539 6.349467 6.157041 4.439043 1.500837 17 H 6.146004 7.007567 6.096316 4.193041 2.129073 18 H 4.990598 5.979514 4.956250 3.400070 2.117662 19 H 5.169008 5.614264 4.477477 2.598392 2.131192 20 H 4.934524 5.237458 4.843075 2.845009 2.092143 21 H 6.036652 6.756057 6.416760 4.374996 2.144569 22 H 5.349634 6.397222 6.808708 5.080606 2.900228 23 H 5.582710 6.056050 6.431066 4.717960 3.453719 24 H 4.749886 4.795745 5.845395 4.807876 4.793883 25 H 4.161437 3.912840 4.425082 3.210663 3.851899 26 H 3.115585 3.023166 4.312169 3.715040 4.492711 27 H 3.002972 4.155686 5.506915 4.797718 4.389440 28 H 4.655817 5.718473 6.865851 5.738135 4.546256 29 H 4.825314 6.425634 7.030295 5.617889 3.357423 30 H 4.281875 6.045960 7.030522 6.074827 4.506687 31 H 2.673368 4.646660 5.653897 5.321059 4.789614 32 H 2.904668 4.902096 5.255730 4.877016 4.283021 33 H 4.120231 6.168809 6.795860 6.136290 4.780287 34 H 4.152389 5.895359 5.657371 4.516280 2.760260 35 H 5.078781 6.954992 7.086373 5.810622 3.440282 36 H 5.435940 6.844897 6.867292 5.092787 2.134130 37 H 5.797982 7.206514 6.771570 5.027403 2.142904 38 Ni 2.214781 3.439227 3.490766 2.215959 2.068807 6 7 8 9 10 6 N 0.000000 7 N 2.872176 0.000000 8 C 4.240431 4.011151 0.000000 9 C 2.464401 3.724937 2.423346 0.000000 10 C 1.473434 3.505232 3.813118 1.533993 0.000000 11 C 1.464235 4.144665 5.137227 3.318540 2.428039 12 C 1.463909 2.512359 5.205611 3.637814 2.474342 13 C 2.469679 1.500990 4.871703 3.824420 3.030984 14 C 4.079827 1.482779 5.159930 5.174441 4.924027 15 C 3.766348 1.486965 3.345869 3.651385 3.871935 16 C 3.470827 2.466221 2.397404 2.476260 3.030572 17 H 4.865541 4.690374 1.106046 2.696366 4.128168 18 H 4.827577 3.956640 1.100610 3.381026 4.626656 19 H 4.419722 4.679840 1.095587 2.629752 4.068132 20 H 2.772615 4.381050 2.596770 1.104638 2.167755 21 H 3.427754 4.504330 2.649051 1.108802 2.186687 22 H 2.119852 3.428139 4.234533 2.191621 1.101051 23 H 2.138878 4.573869 4.572789 2.155171 1.107069 24 H 2.143641 4.895298 6.015540 3.937564 2.770843 25 H 2.099311 4.696720 4.782950 3.064214 2.620126 26 H 2.101098 4.202502 5.625825 4.147156 3.373589 27 H 2.071578 2.805982 5.780291 4.429509 3.389100 28 H 2.154645 3.462831 6.027187 4.180941 2.768124 29 H 2.834598 2.134523 4.738761 3.585182 2.831081 30 H 3.410082 2.135597 5.877656 4.923931 4.056712 31 H 4.054979 2.118647 5.891047 5.615392 5.142303 32 H 4.670493 2.119519 5.011517 5.489022 5.506189 33 H 4.817153 2.130103 5.764266 5.793983 5.492327 34 H 4.449279 2.089551 3.211193 4.173907 4.655082 35 H 4.528487 2.147343 4.265531 4.486632 4.548204 36 H 3.306118 2.826914 3.203825 2.451570 2.587860 37 H 4.520428 3.414765 2.353033 3.099310 3.918994 38 Ni 2.372028 2.101737 3.018737 2.884848 3.133273 11 12 13 14 15 11 C 0.000000 12 C 2.424976 0.000000 13 C 3.769136 1.531820 0.000000 14 C 5.158818 3.427614 2.426571 0.000000 15 C 5.146046 3.676596 2.476725 2.390681 0.000000 16 C 4.834544 3.829205 2.993335 3.749446 1.515054 17 H 5.817808 5.801000 5.384932 5.896767 3.799332 18 H 5.778185 5.612461 5.077851 4.852632 3.157324 19 H 5.023662 5.581694 5.513669 5.804366 4.263664 20 H 3.160791 4.159404 4.597589 5.746230 4.453218 21 H 4.266397 4.477576 4.518432 5.970394 4.140286 22 H 3.269818 2.487937 2.662742 4.825106 3.640776 23 H 2.468138 3.140959 3.965310 5.957010 4.973804 24 H 1.111529 2.742854 4.210816 5.900353 5.896716 25 H 1.102302 3.370450 4.548892 5.792975 5.502850 26 H 1.102093 2.656190 3.981093 4.939003 5.395252 27 H 2.534149 1.105028 2.161427 3.309068 4.200498 28 H 2.819860 1.112324 2.167573 4.318312 4.491679 29 H 4.228590 2.181166 1.099311 3.216742 2.454913 30 H 4.554909 2.162452 1.103008 2.385941 3.101619 31 H 4.907493 3.219866 2.610723 1.099031 3.356053 32 H 5.664577 4.277996 3.386477 1.099947 2.658310 33 H 5.996867 3.985951 2.712737 1.106979 2.593515 34 H 5.711112 4.493122 3.403165 2.544572 1.104770 35 H 5.956351 4.163031 2.726507 2.656453 1.110309 36 H 4.701889 3.535902 2.767918 4.176998 2.174341 37 H 5.839435 4.923939 4.019434 4.529978 2.150962 38 Ni 3.187904 3.018483 3.030956 3.048799 2.766115 16 17 18 19 20 16 C 0.000000 17 H 2.585138 0.000000 18 H 2.652106 1.804424 0.000000 19 H 3.368937 1.796158 1.790423 0.000000 20 H 3.399866 3.020866 3.579588 2.320487 0.000000 21 H 2.721176 2.444301 3.679234 2.938687 1.793434 22 H 2.834808 4.383198 4.967040 4.717281 3.090054 23 H 4.052467 4.789457 5.491098 4.651874 2.442051 24 H 5.524181 6.579858 6.728688 5.929159 3.855529 25 H 4.984596 5.450818 5.511417 4.459195 2.558470 26 H 5.360565 6.439273 6.105823 5.483542 3.939210 27 H 4.605525 6.511926 6.071353 6.062438 4.772555 28 H 4.514374 6.496207 6.526363 6.410058 4.744711 29 H 2.584315 5.031572 5.046553 5.486864 4.533347 30 H 3.896438 6.383821 5.976784 6.553060 5.693256 31 H 4.572261 6.693295 5.672424 6.409976 6.090233 32 H 4.026497 5.824482 4.502593 5.601581 5.943010 33 H 4.037736 6.358839 5.422475 6.535617 6.499756 34 H 2.155111 3.779565 2.671725 4.088031 4.803010 35 H 2.174713 4.529474 4.044408 5.253882 5.392505 36 H 1.096885 3.194167 3.663589 4.078840 3.532464 37 H 1.101935 2.157287 2.468020 3.432269 3.956247 38 Ni 2.913348 3.996804 3.133317 3.228043 3.017747 21 22 23 24 25 21 H 0.000000 22 H 2.491530 0.000000 23 H 2.534277 1.760622 0.000000 24 H 4.723529 3.432957 2.444126 0.000000 25 H 3.969557 3.655491 2.497964 1.803484 0.000000 26 H 5.175411 4.140883 3.555145 1.809607 1.783509 27 H 5.374041 3.566271 3.980252 2.919251 3.544210 28 H 4.861505 2.545242 3.139283 2.683257 3.815240 29 H 4.032655 2.116838 3.739588 4.555890 4.904569 30 H 5.584047 3.590501 4.911517 4.882890 5.442583 31 H 6.505492 5.117291 6.077341 5.578196 5.657633 32 H 6.295418 5.538865 6.557139 6.529066 6.150017 33 H 6.459663 5.181246 6.530937 6.635833 6.684618 34 H 4.686158 4.591988 5.750354 6.580434 5.953128 35 H 4.821198 4.069101 5.617338 6.592568 6.413563 36 H 2.510631 2.050388 3.522521 5.192165 4.953278 37 H 3.015547 3.688006 4.847746 6.526743 5.879246 38 Ni 3.905767 3.696879 4.049910 4.226863 3.316731 26 27 28 29 30 26 H 0.000000 27 H 2.282160 0.000000 28 H 3.188770 1.794941 0.000000 29 H 4.676629 3.079911 2.471253 0.000000 30 H 4.611217 2.450736 2.510661 1.759204 0.000000 31 H 4.503886 2.773638 4.055532 3.606922 2.362070 32 H 5.373075 4.094243 5.257806 4.112871 3.477255 33 H 5.856814 3.992632 4.696966 3.271871 2.347897 34 H 5.841982 4.846919 5.412822 3.537756 3.954452 35 H 6.219319 4.721996 4.805858 2.491891 3.034958 36 H 5.366124 4.486180 3.975470 2.021828 3.654030 37 H 6.393773 5.703607 5.565749 3.505580 4.837946 38 Ni 3.202089 3.139330 4.089914 3.592087 3.911615 31 32 33 34 35 31 H 0.000000 32 H 1.793831 0.000000 33 H 1.797592 1.804849 0.000000 34 H 3.577511 2.326149 2.845133 0.000000 35 H 3.644098 3.064917 2.369869 1.796544 0.000000 36 H 4.880040 4.688831 4.345395 3.078942 2.489742 37 H 5.457167 4.656549 4.692007 2.449698 2.538588 38 Ni 3.346708 3.077502 4.017552 2.850061 3.824359 36 37 38 36 H 0.000000 37 H 1.760693 0.000000 38 Ni 3.512056 3.788160 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.470730 -1.538164 -0.546827 2 16 0 -3.159064 -0.924110 0.447896 3 16 0 -3.379394 0.864829 -0.524862 4 16 0 -1.528808 1.639173 -0.050708 5 7 0 1.520841 1.514263 -0.324508 6 7 0 0.947224 -0.368731 1.755176 7 7 0 1.559972 -1.238681 -0.912618 8 6 0 1.243566 2.755748 -1.096327 9 6 0 1.717502 1.882691 1.114048 10 6 0 1.972043 0.660064 2.004850 11 6 0 -0.101618 -0.339875 2.776490 12 6 0 1.471401 -1.720325 1.551550 13 6 0 2.300366 -1.800669 0.265924 14 6 0 1.158567 -2.354960 -1.802240 15 6 0 2.408604 -0.318964 -1.715742 16 6 0 2.765460 0.912837 -0.909076 17 1 0 2.131767 3.414176 -1.066164 18 1 0 1.018130 2.483953 -2.138751 19 1 0 0.385144 3.284672 -0.667767 20 1 0 0.783714 2.380084 1.431643 21 1 0 2.547575 2.612167 1.205068 22 1 0 2.976024 0.240437 1.836772 23 1 0 1.957500 0.990780 3.061266 24 1 0 0.283019 -0.640242 3.775154 25 1 0 -0.511342 0.681481 2.839957 26 1 0 -0.917681 -1.016240 2.474530 27 1 0 0.596365 -2.388717 1.458545 28 1 0 2.088893 -2.076425 2.405459 29 1 0 3.256842 -1.271340 0.381892 30 1 0 2.557717 -2.854209 0.064802 31 1 0 0.592566 -3.097850 -1.222907 32 1 0 0.525195 -1.966353 -2.613233 33 1 0 2.058908 -2.836930 -2.229433 34 1 0 1.809034 -0.026650 -2.596415 35 1 0 3.323104 -0.838664 -2.071253 36 1 0 3.472456 0.679463 -0.103563 37 1 0 3.266699 1.647261 -1.559953 38 28 0 0.021239 0.090152 -0.379887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4549521 0.2772739 0.2509220 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2700.4377186645 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51024 LenP2D= 106120. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.91D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 0.002885 -0.001766 0.003613 Ang= 0.57 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18140043. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 515. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2059 1655. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1567 1231. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 1.41D-01 DF= -8.01D-07 DXR= 4.96D-02 DFR= 2.46D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=6.38D-05 Max=1.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.58D-05 Max=3.49D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.38D-05 Max=5.96D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.77D-05 Max=5.74D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.84D-05 Max=2.82D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.67D-05 Max=1.97D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.97D-06 Max=3.55D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.10D-06 Max=2.51D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-06 Max=1.76D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.78D-07 Max=5.81D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.18D-07 Max=3.91D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.97D-07 Max=1.34D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.20D-08 Max=4.76D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.36D-08 Max=3.66D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.05D-08 Max=3.70D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.51D-08 Max=1.56D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.11D-08 Max=3.71D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 17 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.84D-05 DF= 0.00D+00 DXR= 4.84D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.80D-07 Max=1.91D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.60D-07 Max=4.79D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.27D-07 Max=7.58D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.11D-07 Max=4.66D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.99D-07 Max=1.71D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.64D-08 Max=8.21D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.94D-08 Max=4.60D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.70D-08 Max=2.08D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-08 Max=8.87D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.16D-09 Max=1.11D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.72D-09 Max=3.32D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.96D-09 Max=1.40D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.09D-09 Max=5.93D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.16D-10 Max=2.75D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.94D-10 Max=1.40D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.74D-10 Max=1.20D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.19D-10 Max=8.02D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=6.68D-11 Max=2.62D-09 NDo= 1 Linear equations converged to 4.419D-10 4.419D-09 after 17 iterations. Error on total polarization charges = 0.02136 SCF Done: E(RMN15L) = -3620.52669431 a.u. after 11 cycles Convg = 0.2735D-09 63 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51024 LenP2D= 106120. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003219 0.000873332 0.000737201 2 16 -0.000069362 0.000026413 -0.000735399 3 16 0.000639636 -0.000043886 0.000460238 4 16 0.000267791 0.000223377 0.000625090 5 7 -0.000057795 0.000732899 -0.000823141 6 7 0.000499381 0.000206477 0.004350194 7 7 -0.002170716 0.000729707 -0.000125314 8 6 -0.000598001 0.000910969 0.000433519 9 6 -0.001009675 -0.000469397 -0.000641275 10 6 -0.000879275 -0.001235618 -0.001220326 11 6 0.000266393 -0.000190904 -0.001055964 12 6 -0.000564680 0.000797719 -0.000956154 13 6 -0.000049131 -0.000263468 0.000480242 14 6 -0.000038277 -0.000940656 -0.000239022 15 6 0.000359265 -0.000165837 -0.000293278 16 6 0.000758629 -0.000359813 0.000580010 17 1 -0.000146711 0.000263667 0.000001305 18 1 0.000097500 -0.000010132 0.000068118 19 1 -0.000375684 0.000122379 -0.000088784 20 1 -0.000055623 0.000120585 0.000013703 21 1 0.000021681 -0.000070194 -0.000392610 22 1 0.000415885 0.000243451 -0.000247312 23 1 0.000031076 0.000129062 0.000113286 24 1 0.000031582 -0.000070291 0.000191191 25 1 -0.000162622 0.000022802 0.000147777 26 1 0.000174350 0.000281145 0.000275765 27 1 0.000308329 0.000044770 0.000073931 28 1 0.000314513 -0.000361639 0.000084407 29 1 0.000004163 0.000497562 -0.000241755 30 1 0.000037952 -0.000049779 -0.000036174 31 1 0.000290690 -0.000136477 -0.000247865 32 1 -0.000010334 -0.000024482 0.000013262 33 1 0.000039239 0.000152737 0.000135007 34 1 0.000099598 -0.000187559 -0.000226544 35 1 -0.000281842 0.000259663 0.000392222 36 1 0.000420361 -0.000292293 0.000626557 37 1 0.000281120 -0.000212465 0.000180021 38 28 0.001113815 -0.001553831 -0.002412129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350194 RMS 0.000686381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002119181 RMS 0.000422246 Search for a local minimum. Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.54D-04 DEPred=-5.65D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.5485D+00 6.2227D-01 Trust test= 9.81D-01 RLast= 2.07D-01 DXMaxT set to 9.21D-01 ITU= 1 1 0 1 1 0 0 Eigenvalues --- 0.00468 0.00583 0.00641 0.00651 0.00691 Eigenvalues --- 0.00708 0.00773 0.00890 0.01433 0.01960 Eigenvalues --- 0.01986 0.02127 0.02638 0.02954 0.03285 Eigenvalues --- 0.03769 0.03855 0.04092 0.04353 0.04529 Eigenvalues --- 0.04933 0.04982 0.05067 0.05186 0.05231 Eigenvalues --- 0.05505 0.05699 0.05900 0.05981 0.06024 Eigenvalues --- 0.06045 0.06089 0.06289 0.06672 0.06922 Eigenvalues --- 0.07408 0.07429 0.07678 0.07835 0.07972 Eigenvalues --- 0.08009 0.08131 0.08183 0.08339 0.08785 Eigenvalues --- 0.09032 0.09398 0.09484 0.09518 0.10039 Eigenvalues --- 0.10614 0.11415 0.11899 0.12603 0.12945 Eigenvalues --- 0.14095 0.14355 0.15908 0.15975 0.15986 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16004 Eigenvalues --- 0.16124 0.16594 0.17348 0.18001 0.19808 Eigenvalues --- 0.23519 0.27347 0.27940 0.28115 0.28134 Eigenvalues --- 0.28454 0.29507 0.30038 0.31356 0.32117 Eigenvalues --- 0.32526 0.32552 0.32626 0.32678 0.32740 Eigenvalues --- 0.32758 0.32866 0.32987 0.33023 0.33183 Eigenvalues --- 0.33186 0.33222 0.33231 0.33493 0.33496 Eigenvalues --- 0.33533 0.33556 0.33605 0.33653 0.33705 Eigenvalues --- 0.33723 0.33893 0.34269 0.34595 0.34968 Eigenvalues --- 0.35143 0.36842 0.88221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.75917977D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25500 -0.25500 Iteration 1 RMS(Cart)= 0.01455183 RMS(Int)= 0.00018051 Iteration 2 RMS(Cart)= 0.00019688 RMS(Int)= 0.00006652 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88062 -0.00035 -0.00009 0.00014 0.00006 3.88068 R2 4.18533 -0.00058 -0.00243 0.00682 0.00436 4.18969 R3 3.87053 -0.00040 0.00164 0.00502 0.00669 3.87722 R4 3.89536 -0.00051 -0.00047 -0.00243 -0.00289 3.89247 R5 4.18756 -0.00011 -0.00376 -0.00676 -0.01054 4.17701 R6 2.81174 0.00099 -0.00005 0.00163 0.00158 2.81332 R7 2.83072 -0.00088 0.00013 -0.00086 -0.00073 2.82998 R8 2.83617 0.00136 -0.00005 0.00004 0.00005 2.83622 R9 2.78439 -0.00161 -0.00086 -0.00736 -0.00817 2.77621 R10 2.76700 -0.00052 -0.00115 -0.00434 -0.00549 2.76151 R11 2.76639 -0.00025 -0.00160 -0.00310 -0.00471 2.76168 R12 4.48248 0.00108 0.01153 0.04050 0.05203 4.53452 R13 2.83646 0.00023 0.00067 0.00252 0.00320 2.83966 R14 2.80205 0.00085 0.00053 0.00421 0.00474 2.80679 R15 2.80996 0.00037 0.00078 0.00516 0.00589 2.81584 R16 3.97171 -0.00135 -0.01310 -0.03672 -0.04994 3.92177 R17 2.09012 0.00003 -0.00002 0.00030 0.00027 2.09040 R18 2.07985 -0.00008 0.00003 -0.00008 -0.00005 2.07980 R19 2.07036 0.00033 -0.00026 0.00019 -0.00007 2.07029 R20 2.89883 0.00042 -0.00024 0.00211 0.00187 2.90069 R21 2.08746 0.00011 -0.00022 0.00033 0.00012 2.08758 R22 2.09533 -0.00007 0.00008 -0.00029 -0.00022 2.09512 R23 2.08069 0.00031 -0.00009 0.00105 0.00096 2.08164 R24 2.09206 0.00015 0.00013 0.00069 0.00082 2.09288 R25 2.10048 0.00020 0.00013 0.00076 0.00089 2.10137 R26 2.08305 0.00008 0.00001 0.00010 0.00011 2.08316 R27 2.08265 -0.00038 0.00034 0.00027 0.00062 2.08327 R28 2.89472 -0.00011 -0.00018 -0.00106 -0.00114 2.89358 R29 2.08820 -0.00028 0.00000 -0.00079 -0.00079 2.08741 R30 2.10199 0.00034 0.00025 0.00143 0.00168 2.10367 R31 2.07740 0.00020 0.00012 0.00057 0.00069 2.07809 R32 2.08438 0.00006 -0.00017 -0.00037 -0.00054 2.08384 R33 2.07687 -0.00020 0.00014 -0.00037 -0.00024 2.07663 R34 2.07860 -0.00001 -0.00005 -0.00019 -0.00024 2.07836 R35 2.09189 -0.00008 -0.00023 -0.00097 -0.00120 2.09068 R36 2.86304 0.00060 -0.00068 0.00207 0.00138 2.86442 R37 2.08771 0.00009 0.00009 0.00021 0.00030 2.08801 R38 2.09818 -0.00047 -0.00039 -0.00186 -0.00225 2.09593 R39 2.07281 0.00080 -0.00025 0.00237 0.00211 2.07493 R40 2.08235 -0.00010 -0.00006 -0.00030 -0.00036 2.08199 A1 1.87286 0.00047 0.00137 0.00752 0.00862 1.88148 A2 1.69064 -0.00007 0.00000 0.00163 0.00156 1.69220 A3 1.69339 0.00030 -0.00172 -0.00281 -0.00462 1.68876 A4 1.90839 -0.00001 0.00089 -0.00004 0.00058 1.90896 A5 1.89379 -0.00082 0.00081 -0.00093 -0.00004 1.89374 A6 1.86174 0.00212 -0.00132 0.00964 0.00833 1.87007 A7 1.94307 -0.00124 0.00126 -0.00166 -0.00055 1.94253 A8 1.94578 -0.00009 0.00188 0.00793 0.00966 1.95545 A9 2.00334 0.00059 0.00031 0.00891 0.00883 2.01217 A10 1.86394 -0.00095 -0.00043 -0.01886 -0.01918 1.84476 A11 1.95164 -0.00007 0.00148 0.00697 0.00837 1.96001 A12 1.92238 0.00079 -0.00022 0.00370 0.00348 1.92586 A13 1.76521 -0.00031 -0.00366 -0.01221 -0.01582 1.74939 A14 1.89943 -0.00011 -0.00194 -0.00136 -0.00351 1.89591 A15 1.95427 -0.00025 0.00048 -0.01420 -0.01372 1.94055 A16 1.98105 -0.00039 0.00161 0.00268 0.00425 1.98529 A17 1.87139 0.00005 -0.00150 -0.00512 -0.00668 1.86471 A18 2.01513 0.00082 0.00117 0.01488 0.01610 2.03123 A19 1.73521 -0.00014 0.00024 0.00149 0.00170 1.73691 A20 1.91019 0.00039 -0.00075 0.00169 0.00094 1.91112 A21 1.90014 -0.00015 0.00012 -0.00067 -0.00055 1.89959 A22 1.92402 0.00008 0.00102 0.00124 0.00225 1.92627 A23 1.91487 -0.00007 -0.00012 -0.00037 -0.00049 1.91437 A24 1.90831 -0.00016 -0.00006 -0.00029 -0.00035 1.90796 A25 1.90628 -0.00009 -0.00020 -0.00161 -0.00181 1.90447 A26 1.96431 0.00081 0.00055 0.00578 0.00611 1.97042 A27 1.85030 0.00008 -0.00116 0.00136 0.00027 1.85056 A28 1.91658 -0.00083 0.00080 -0.00643 -0.00561 1.91096 A29 1.90942 -0.00008 -0.00035 0.00607 0.00573 1.91515 A30 1.93100 -0.00009 -0.00008 -0.00717 -0.00716 1.92385 A31 1.88914 0.00011 0.00019 0.00073 0.00091 1.89005 A32 1.92058 -0.00045 0.00202 0.00261 0.00462 1.92519 A33 1.92010 0.00065 -0.00195 0.00196 0.00007 1.92017 A34 1.94029 -0.00010 0.00148 0.00075 0.00218 1.94247 A35 1.94595 -0.00011 0.00002 -0.00179 -0.00184 1.94411 A36 1.89005 0.00006 -0.00079 -0.00360 -0.00434 1.88572 A37 1.84574 -0.00005 -0.00084 -0.00015 -0.00101 1.84474 A38 1.95356 -0.00008 0.00081 0.00204 0.00285 1.95640 A39 1.90146 0.00027 -0.00012 0.00112 0.00100 1.90246 A40 1.90413 0.00025 -0.00015 0.00063 0.00048 1.90461 A41 1.90422 -0.00012 -0.00022 -0.00135 -0.00157 1.90265 A42 1.91406 -0.00013 0.00006 -0.00070 -0.00065 1.91341 A43 1.88513 -0.00020 -0.00043 -0.00186 -0.00229 1.88284 A44 1.93793 -0.00008 -0.00054 0.00402 0.00350 1.94143 A45 1.86150 0.00022 0.00033 0.00123 0.00150 1.86300 A46 1.96879 0.00012 0.00045 0.00197 0.00246 1.97125 A47 1.90304 -0.00007 0.00088 0.00060 0.00150 1.90455 A48 1.90402 -0.00011 -0.00106 -0.00629 -0.00740 1.89662 A49 1.88658 -0.00007 0.00003 -0.00148 -0.00145 1.88513 A50 1.95240 0.00065 0.00064 0.00554 0.00624 1.95864 A51 1.90893 -0.00041 0.00022 -0.00553 -0.00535 1.90357 A52 1.90661 -0.00025 -0.00056 0.00039 -0.00015 1.90646 A53 1.93591 -0.00018 0.00025 -0.00313 -0.00286 1.93305 A54 1.90646 -0.00004 -0.00094 0.00079 -0.00021 1.90625 A55 1.85058 0.00020 0.00036 0.00177 0.00214 1.85272 A56 1.90925 0.00044 0.00003 0.00227 0.00230 1.91155 A57 1.90950 0.00005 -0.00061 0.00003 -0.00058 1.90892 A58 1.91679 -0.00040 -0.00009 -0.00366 -0.00374 1.91304 A59 1.90807 -0.00009 0.00000 0.00089 0.00089 1.90896 A60 1.90497 -0.00011 0.00039 -0.00006 0.00033 1.90530 A61 1.91519 0.00010 0.00028 0.00056 0.00084 1.91602 A62 1.92809 -0.00020 -0.00010 -0.00054 -0.00081 1.92727 A63 1.85925 0.00029 0.00084 0.00359 0.00447 1.86372 A64 1.93210 -0.00018 -0.00171 -0.00693 -0.00857 1.92353 A65 1.91467 -0.00008 -0.00077 0.00209 0.00138 1.91605 A66 1.93589 0.00022 0.00164 0.00133 0.00298 1.93887 A67 1.89189 -0.00004 0.00006 0.00064 0.00068 1.89257 A68 1.91544 -0.00069 0.00152 -0.00008 0.00154 1.91697 A69 1.91107 0.00033 0.00096 0.00124 0.00216 1.91322 A70 1.91793 0.00027 -0.00131 -0.00015 -0.00148 1.91645 A71 1.94963 0.00012 -0.00029 -0.00071 -0.00108 1.94855 A72 1.91190 0.00015 -0.00101 -0.00119 -0.00219 1.90971 A73 1.85707 -0.00015 0.00006 0.00091 0.00098 1.85805 A74 1.62474 -0.00012 -0.00021 -0.00128 -0.00173 1.62301 A75 1.76052 0.00012 -0.00342 -0.00471 -0.00807 1.75245 A76 1.58004 0.00005 -0.00357 -0.00273 -0.00621 1.57383 A77 1.84896 -0.00054 -0.00389 -0.01609 -0.02008 1.82887 A78 3.01293 0.00018 0.00570 0.01305 0.01888 3.03180 A79 1.38984 0.00039 0.00069 0.00489 0.00545 1.39530 D1 0.92635 -0.00055 -0.00261 -0.02202 -0.02471 0.90163 D2 -0.41577 0.00038 0.00413 0.03009 0.03426 -0.38151 D3 1.44965 -0.00019 -0.00033 0.01279 0.01245 1.46210 D4 2.83795 0.00022 -0.00027 0.01736 0.01705 2.85500 D5 -1.00413 0.00043 0.00057 0.00158 0.00227 -1.00185 D6 0.79508 -0.00000 0.00351 0.02228 0.02575 0.82083 D7 -0.23563 -0.00021 -0.00497 -0.03178 -0.03672 -0.27235 D8 -2.01988 -0.00023 -0.00084 -0.02458 -0.02554 -2.04542 D9 1.84671 -0.00010 -0.01248 -0.01016 -0.02253 1.82418 D10 1.12730 -0.00050 -0.00055 -0.01726 -0.01785 1.10945 D11 -3.06297 -0.00045 -0.00108 -0.01710 -0.01822 -3.08119 D12 -0.97224 -0.00060 -0.00064 -0.01874 -0.01942 -0.99166 D13 -0.96782 0.00022 -0.00174 -0.02018 -0.02187 -0.98969 D14 1.12509 0.00028 -0.00227 -0.02002 -0.02225 1.10285 D15 -3.06736 0.00012 -0.00183 -0.02166 -0.02345 -3.09080 D16 3.11367 -0.00045 -0.00900 0.02883 0.01981 3.13348 D17 1.02692 -0.00086 -0.00814 0.01727 0.00912 1.03604 D18 -1.01010 -0.00061 -0.00813 0.01890 0.01072 -0.99938 D19 -1.12585 0.00092 -0.00940 0.03904 0.02963 -1.09622 D20 3.07059 0.00051 -0.00853 0.02749 0.01894 3.08953 D21 1.03356 0.00076 -0.00852 0.02912 0.02054 1.05411 D22 -1.86492 -0.00014 -0.00118 -0.00041 -0.00164 -1.86656 D23 2.27236 -0.00005 -0.00242 -0.00029 -0.00272 2.26963 D24 0.23855 -0.00022 -0.00230 -0.00203 -0.00431 0.23424 D25 2.35520 0.00026 -0.00206 -0.00419 -0.00634 2.34886 D26 0.20930 0.00034 -0.00330 -0.00407 -0.00743 0.20187 D27 -1.82451 0.00017 -0.00318 -0.00581 -0.00901 -1.83352 D28 -1.73740 0.00019 0.00017 0.01896 0.01912 -1.71828 D29 2.39506 0.00018 0.00010 0.01813 0.01827 2.41333 D30 0.35647 -0.00010 0.00144 0.01665 0.01814 0.37461 D31 2.30406 -0.00016 -0.00383 -0.00571 -0.00969 2.29438 D32 0.15333 -0.00016 -0.00391 -0.00654 -0.01054 0.14279 D33 -1.88526 -0.00044 -0.00256 -0.00802 -0.01066 -1.89592 D34 0.36324 0.00050 0.00072 0.01614 0.01675 0.37999 D35 -1.78748 0.00050 0.00064 0.01531 0.01589 -1.77159 D36 2.45711 0.00021 0.00199 0.01384 0.01577 2.47288 D37 -1.16462 -0.00048 -0.00110 -0.01645 -0.01753 -1.18215 D38 0.94278 -0.00050 -0.00094 -0.01608 -0.01699 0.92578 D39 2.99698 -0.00045 -0.00160 -0.01732 -0.01890 2.97808 D40 1.10439 0.00020 0.00214 0.00847 0.01060 1.11498 D41 -3.07140 0.00018 0.00230 0.00883 0.01113 -3.06027 D42 -1.01719 0.00024 0.00164 0.00759 0.00922 -1.00798 D43 3.05262 0.00024 -0.00160 -0.00033 -0.00194 3.05067 D44 -1.12317 0.00023 -0.00143 0.00003 -0.00141 -1.12458 D45 0.93103 0.00028 -0.00210 -0.00121 -0.00332 0.92771 D46 -1.14759 0.00042 0.00191 0.01443 0.01642 -1.13117 D47 3.06436 0.00042 0.00095 0.01075 0.01174 3.07611 D48 0.99584 0.00030 0.00045 0.01066 0.01116 1.00699 D49 2.89681 0.00009 -0.00231 -0.01081 -0.01312 2.88370 D50 0.82558 0.00009 -0.00326 -0.01449 -0.01779 0.80779 D51 -1.24295 -0.00003 -0.00376 -0.01458 -0.01837 -1.26133 D52 0.85148 -0.00063 -0.00067 -0.01134 -0.01192 0.83956 D53 -1.21975 -0.00062 -0.00163 -0.01502 -0.01660 -1.23635 D54 2.99490 -0.00075 -0.00213 -0.01512 -0.01718 2.97772 D55 -3.13827 0.00053 -0.00430 0.00342 -0.00076 -3.13903 D56 -1.45530 0.00032 -0.00654 -0.00302 -0.00939 -1.46469 D57 1.59968 0.00043 -0.00139 0.00440 0.00311 1.60280 D58 -1.02269 0.00030 -0.00242 0.00361 0.00119 -1.02150 D59 0.66028 0.00009 -0.00465 -0.00284 -0.00743 0.65284 D60 -2.56792 0.00020 0.00050 0.00459 0.00507 -2.56286 D61 1.04392 0.00040 -0.00274 0.00676 0.00395 1.04787 D62 2.72689 0.00018 -0.00498 0.00032 -0.00468 2.72222 D63 -0.50131 0.00029 0.00017 0.00774 0.00782 -0.49349 D64 -1.89082 -0.00046 0.00078 -0.01704 -0.01618 -1.90701 D65 2.24049 -0.00038 -0.00012 -0.01291 -0.01297 2.22752 D66 0.22213 -0.00026 -0.00036 -0.01218 -0.01248 0.20965 D67 2.32671 -0.00031 0.00360 -0.00123 0.00234 2.32905 D68 0.17484 -0.00023 0.00269 0.00290 0.00555 0.18039 D69 -1.84353 -0.00010 0.00245 0.00363 0.00605 -1.83748 D70 0.37913 0.00026 0.00203 0.00419 0.00627 0.38540 D71 -1.77274 0.00033 0.00112 0.00832 0.00948 -1.76326 D72 2.49208 0.00046 0.00088 0.00905 0.00998 2.50205 D73 0.94893 -0.00003 -0.00099 -0.00063 -0.00164 0.94729 D74 3.03866 0.00016 -0.00134 0.00185 0.00049 3.03915 D75 -1.14144 0.00008 -0.00143 0.00029 -0.00116 -1.14260 D76 3.06606 -0.00035 -0.00242 -0.02146 -0.02383 3.04223 D77 -1.12739 -0.00016 -0.00277 -0.01898 -0.02170 -1.14909 D78 0.97569 -0.00025 -0.00286 -0.02054 -0.02335 0.95234 D79 -1.30221 -0.00008 -0.00246 -0.01537 -0.01787 -1.32007 D80 0.78752 0.00011 -0.00281 -0.01289 -0.01574 0.77179 D81 2.89061 0.00002 -0.00290 -0.01446 -0.01739 2.87322 D82 -1.14269 -0.00017 -0.00241 -0.00474 -0.00709 -1.14978 D83 3.06202 -0.00012 -0.00193 -0.00908 -0.01096 3.05106 D84 1.00865 -0.00015 -0.00158 -0.00824 -0.00978 0.99887 D85 3.05826 0.00007 0.00065 0.00845 0.00912 3.06738 D86 0.97979 0.00011 0.00113 0.00412 0.00525 0.98504 D87 -1.07358 0.00009 0.00148 0.00496 0.00643 -1.06716 D88 0.95504 -0.00080 -0.00020 -0.00685 -0.00704 0.94800 D89 -1.12343 -0.00076 0.00028 -0.01119 -0.01091 -1.13434 D90 3.10638 -0.00078 0.00062 -0.01035 -0.00973 3.09665 D91 -1.69381 -0.00036 0.00170 -0.00125 0.00044 -1.69337 D92 2.50453 -0.00045 0.00909 -0.02268 -0.01358 2.49095 D93 0.06819 -0.00026 -0.00113 -0.00566 -0.00679 0.06140 D94 0.51658 -0.00012 0.00146 0.01259 0.01409 0.53068 D95 -1.56827 -0.00021 0.00885 -0.00883 0.00008 -1.56819 D96 2.27858 -0.00002 -0.00138 0.00818 0.00687 2.28545 D97 2.51138 0.00018 0.00031 0.01336 0.01371 2.52508 D98 0.42652 0.00009 0.00769 -0.00806 -0.00031 0.42622 D99 -2.00981 0.00028 -0.00253 0.00895 0.00648 -2.00333 D100 -0.87347 -0.00083 0.00589 -0.03208 -0.02630 -0.89976 D101 1.26205 -0.00039 0.00483 -0.02898 -0.02424 1.23782 D102 -2.99752 -0.00047 0.00335 -0.03232 -0.02905 -3.02657 D103 1.17861 -0.00028 0.00455 -0.02288 -0.01837 1.16023 D104 -2.96906 0.00016 0.00349 -0.01978 -0.01631 -2.98537 D105 -0.94545 0.00007 0.00201 -0.02312 -0.02112 -0.96658 D106 -3.02485 -0.00026 0.00451 -0.02256 -0.01808 -3.04292 D107 -0.88933 0.00018 0.00345 -0.01946 -0.01602 -0.90535 D108 1.13428 0.00009 0.00197 -0.02280 -0.02083 1.11345 D109 -0.88769 -0.00007 -0.00291 -0.00274 -0.00560 -0.89329 D110 1.24885 -0.00027 -0.00200 -0.00819 -0.01015 1.23870 D111 -3.00073 -0.00016 -0.00199 -0.00737 -0.00933 -3.01006 D112 1.15833 0.00010 -0.00229 0.00148 -0.00076 1.15757 D113 -2.98831 -0.00010 -0.00137 -0.00397 -0.00532 -2.99363 D114 -0.95470 0.00001 -0.00136 -0.00315 -0.00450 -0.95921 D115 -3.06807 -0.00009 -0.00235 -0.00356 -0.00587 -3.07394 D116 -0.93153 -0.00029 -0.00144 -0.00901 -0.01043 -0.94196 D117 1.10208 -0.00017 -0.00143 -0.00819 -0.00961 1.09247 D118 -0.89151 -0.00029 0.00804 -0.00895 -0.00088 -0.89239 D119 1.23147 -0.00026 0.01009 -0.00790 0.00219 1.23366 D120 -2.99863 -0.00028 0.00934 -0.00796 0.00136 -2.99726 D121 1.15303 -0.00011 0.00854 -0.00362 0.00493 1.15796 D122 -3.00718 -0.00008 0.01059 -0.00258 0.00801 -2.99918 D123 -0.95409 -0.00010 0.00984 -0.00264 0.00718 -0.94691 D124 -3.04065 -0.00007 0.00915 -0.00065 0.00856 -3.03209 D125 -0.91767 -0.00004 0.01121 0.00040 0.01163 -0.90604 D126 1.13542 -0.00006 0.01046 0.00034 0.01080 1.14622 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.060169 0.001800 NO RMS Displacement 0.014553 0.001200 NO Predicted change in Energy=-2.992167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.390852 -1.512499 -0.637690 2 16 0 -3.127543 -0.846307 0.232503 3 16 0 -3.237433 0.941122 -0.768819 4 16 0 -1.403032 1.665221 -0.174307 5 7 0 1.636960 1.496010 -0.326597 6 7 0 0.935012 -0.352162 1.778834 7 7 0 1.632344 -1.270727 -0.866125 8 6 0 1.431307 2.735325 -1.125444 9 6 0 1.758418 1.875718 1.116929 10 6 0 1.963099 0.664821 2.037799 11 6 0 -0.160836 -0.281993 2.743032 12 6 0 1.434388 -1.714578 1.605080 13 6 0 2.309283 -1.829220 0.353667 14 6 0 1.267481 -2.396574 -1.763579 15 6 0 2.552502 -0.386347 -1.635231 16 6 0 2.895430 0.850009 -0.828123 17 1 0 2.322592 3.384390 -1.036075 18 1 0 1.279138 2.457563 -2.179471 19 1 0 0.550057 3.278378 -0.766673 20 1 0 0.814971 2.387625 1.378119 21 1 0 2.591428 2.596763 1.240931 22 1 0 2.966231 0.227973 1.910062 23 1 0 1.922313 1.020178 3.085950 24 1 0 0.162900 -0.573687 3.766091 25 1 0 -0.549950 0.749061 2.769772 26 1 0 -0.977597 -0.943464 2.410336 27 1 0 0.549487 -2.365421 1.488812 28 1 0 2.016529 -2.078467 2.481401 29 1 0 3.268820 -1.312430 0.500320 30 1 0 2.555607 -2.889768 0.178857 31 1 0 0.669447 -3.131240 -1.206611 32 1 0 0.678628 -2.012752 -2.609473 33 1 0 2.186451 -2.885481 -2.138355 34 1 0 2.018114 -0.094653 -2.557301 35 1 0 3.468270 -0.942658 -1.921637 36 1 0 3.550511 0.611116 0.020057 37 1 0 3.451708 1.558738 -1.462231 38 28 0 0.126634 0.091325 -0.436508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.053568 0.000000 3 S 3.073648 2.051737 0.000000 4 S 3.211351 3.073630 2.059804 0.000000 5 N 4.279667 5.338495 4.925767 3.048504 0.000000 6 N 3.549030 4.374891 5.056918 3.653908 2.888133 7 N 3.041440 4.903432 5.349437 4.279242 2.818855 8 C 5.123134 5.954429 5.014328 3.175416 1.488742 9 C 4.947383 5.662530 5.421075 3.421457 1.497564 10 C 4.811232 5.608675 5.915994 4.150307 2.527372 11 C 3.802153 3.927156 4.826444 3.720962 3.976932 12 C 3.612871 4.842425 5.874867 4.758173 3.752371 13 C 3.843710 5.526290 6.300860 5.125540 3.460048 14 C 3.019264 5.069903 5.694209 5.114255 4.165770 15 C 4.220586 5.996908 6.003015 4.689294 2.468604 16 C 4.897951 6.346544 6.133827 4.423666 1.500863 17 H 6.158563 7.015130 6.079051 4.192667 2.130594 18 H 5.026662 6.012654 4.968797 3.441297 2.117963 19 H 5.170712 5.615703 4.450601 2.601486 2.133510 20 H 4.913259 5.226296 4.808711 2.802040 2.092056 21 H 6.022774 6.751169 6.384032 4.338938 2.140049 22 H 5.338957 6.411112 6.794883 5.049825 2.894395 23 H 5.590797 6.093190 6.441155 4.701412 3.457357 24 H 4.763276 4.836071 5.867054 4.794954 4.817322 25 H 4.175233 3.953090 4.447593 3.199172 3.863678 26 H 3.128106 3.061808 4.331923 3.696838 4.503081 27 H 3.002399 4.172118 5.510979 4.777485 4.403289 28 H 4.653955 5.747803 6.876479 5.723756 4.561339 29 H 4.800796 6.418914 7.001467 5.581015 3.351730 30 H 4.258892 6.039603 7.009502 6.045119 4.509372 31 H 2.681199 4.659303 5.660345 5.326054 4.808528 32 H 2.901884 4.891254 5.239171 4.877584 4.294337 33 H 4.115116 6.165852 6.777687 6.119703 4.773036 34 H 4.161280 5.901337 5.647325 4.525490 2.766140 35 H 5.058093 6.939333 7.060033 5.795151 3.441649 36 H 5.418436 6.838539 6.841595 5.068185 2.136558 37 H 5.793337 7.207143 6.753287 5.023803 2.141707 38 Ni 2.217090 3.452013 3.485618 2.210379 2.065504 6 7 8 9 10 6 N 0.000000 7 N 2.885454 0.000000 8 C 4.267754 4.019467 0.000000 9 C 2.465677 3.721359 2.423668 0.000000 10 C 1.469109 3.505499 3.817840 1.534981 0.000000 11 C 1.461330 4.149592 5.157930 3.314131 2.430002 12 C 1.461419 2.518541 5.220863 3.637789 2.475545 13 C 2.470105 1.502683 4.877878 3.822641 3.029255 14 C 4.103516 1.485288 5.174017 5.175985 4.930163 15 C 3.778000 1.490081 3.355860 3.649916 3.865683 16 C 3.476302 2.468673 2.405509 2.475500 3.019445 17 H 4.879643 4.709080 1.106192 2.688831 4.119951 18 H 4.866329 3.968599 1.100582 3.381495 4.633260 19 H 4.450687 4.677135 1.095548 2.641127 4.085637 20 H 2.771537 4.369012 2.601652 1.104700 2.172885 21 H 3.424794 4.507438 2.639093 1.108688 2.182245 22 H 2.116513 3.425284 4.225767 2.191560 1.101557 23 H 2.136968 4.577251 4.573692 2.153104 1.107503 24 H 2.143460 4.909435 6.040326 3.945037 2.785967 25 H 2.097562 4.696989 4.800348 3.054474 2.618835 26 H 2.099168 4.201678 5.642522 4.135996 3.372396 27 H 2.070254 2.813657 5.799099 4.425728 3.388518 28 H 2.154857 3.464964 6.043544 4.190940 2.779437 29 H 2.829023 2.132361 4.733275 3.581313 2.824583 30 H 3.409647 2.136749 5.882765 4.921924 4.054853 31 H 4.087380 2.122407 5.916384 5.626217 5.158470 32 H 4.698992 2.121188 5.031213 5.492924 5.515107 33 H 4.829925 2.129092 5.761050 5.783519 5.485873 34 H 4.476772 2.095720 3.225420 4.177292 4.657765 35 H 4.523225 2.142978 4.279100 4.483271 4.530636 36 H 3.295760 2.829490 3.211770 2.452334 2.567887 37 H 4.526566 3.416328 2.362161 3.101576 3.907078 38 Ni 2.399562 2.075312 3.027795 2.874012 3.134279 11 12 13 14 15 11 C 0.000000 12 C 2.427340 0.000000 13 C 3.768881 1.531214 0.000000 14 C 5.178909 3.441053 2.426927 0.000000 15 C 5.151920 3.676138 2.469161 2.389302 0.000000 16 C 4.834805 3.825209 2.986380 3.750413 1.515784 17 H 5.821634 5.810687 5.395674 5.921323 3.824958 18 H 5.814614 5.635042 5.084732 4.871935 3.163143 19 H 5.049716 5.597934 5.517028 5.806341 4.265488 20 H 3.153101 4.154908 4.589581 5.741393 4.449069 21 H 4.256583 4.478728 4.522849 5.976063 4.144003 22 H 3.276042 2.492601 2.661952 4.823862 3.621832 23 H 2.480474 3.148006 3.966634 5.968328 4.966388 24 H 1.111998 2.754683 4.222316 5.926236 5.909278 25 H 1.102360 3.370998 4.545362 5.809420 5.506216 26 H 1.102419 2.657203 3.977189 4.957164 5.398017 27 H 2.533436 1.104611 2.161700 3.330846 4.205763 28 H 2.834906 1.113212 2.162194 4.322283 4.482990 29 H 4.225411 2.178843 1.099677 3.210291 2.435431 30 H 4.555716 2.161553 1.102722 2.382345 3.091608 31 H 4.940371 3.240011 2.611281 1.098905 3.356195 32 H 5.687666 4.292148 3.387170 1.099820 2.665660 33 H 6.009647 3.993735 2.709419 1.106342 2.575422 34 H 5.733799 4.504477 3.401065 2.547996 1.104929 35 H 5.946934 4.143702 2.703008 2.642409 1.109117 36 H 4.688959 3.521240 2.758113 4.176097 2.175071 37 H 5.841490 4.918595 4.010098 4.528372 2.149850 38 Ni 3.214262 3.023176 3.012778 3.041758 2.747716 16 17 18 19 20 16 C 0.000000 17 H 2.606621 0.000000 18 H 2.650051 1.804207 0.000000 19 H 3.376615 1.796022 1.789217 0.000000 20 H 3.400011 3.015757 3.588425 2.337467 0.000000 21 H 2.724802 2.424332 3.666147 2.943173 1.793979 22 H 2.808843 4.365429 4.953952 4.723112 3.094347 23 H 4.036816 4.768733 5.495854 4.671751 2.452102 24 H 5.531765 6.587218 6.766400 5.961060 3.859660 25 H 4.982538 5.448020 5.546130 4.484853 2.546488 26 H 5.357658 6.441996 6.142163 5.500096 3.921087 27 H 4.605499 6.525280 6.103266 6.077802 4.761741 28 H 4.505707 6.504546 6.545460 6.433997 4.754677 29 H 2.565215 5.031499 5.035173 5.483837 4.525739 30 H 3.887855 6.394952 5.982059 6.554562 5.684973 31 H 4.576963 6.724240 5.705514 6.425807 6.095890 32 H 4.035197 5.857247 4.530919 5.604328 5.939932 33 H 4.021597 6.367483 5.419689 6.523224 6.484766 34 H 2.156879 3.809275 2.683775 4.091318 4.805912 35 H 2.176597 4.562909 4.052194 5.259948 5.386944 36 H 1.098003 3.211580 3.661479 4.090960 3.533199 37 H 1.101742 2.188497 2.458126 3.443914 3.963209 38 Ni 2.897446 4.003248 3.156781 3.231966 3.006605 21 22 23 24 25 21 H 0.000000 22 H 2.489855 0.000000 23 H 2.517426 1.760701 0.000000 24 H 4.725033 3.456322 2.469520 0.000000 25 H 3.952166 3.657070 2.507101 1.802906 0.000000 26 H 5.161264 4.144432 3.566766 1.809845 1.782334 27 H 5.371614 3.569845 3.987202 2.923313 3.542544 28 H 4.871042 2.558911 3.158474 2.711222 3.829476 29 H 4.035982 2.109923 3.733581 4.567027 4.897261 30 H 5.588497 3.589706 4.913240 4.894642 5.440441 31 H 6.518779 5.125737 6.101641 5.614751 5.688171 32 H 6.303335 5.538969 6.571397 6.556271 6.170356 33 H 6.452796 5.166366 6.528193 6.655947 6.692347 34 H 4.690306 4.578247 5.753113 6.607312 5.973652 35 H 4.826819 4.037863 5.596306 6.588767 6.404477 36 H 2.520548 2.015019 3.495435 5.187720 4.939002 37 H 3.020706 3.657730 4.828567 6.534435 5.880366 38 Ni 3.894385 3.686242 4.061397 4.255044 3.342248 26 27 28 29 30 26 H 0.000000 27 H 2.281042 0.000000 28 H 3.202822 1.794377 0.000000 29 H 4.670798 3.079071 2.465710 0.000000 30 H 4.609895 2.452639 2.500105 1.760683 0.000000 31 H 4.536676 2.804670 4.065021 3.602558 2.352749 32 H 5.393046 4.115458 5.264152 4.107354 3.473757 33 H 5.871390 4.013285 4.692792 3.257087 2.346437 34 H 5.862780 4.866650 5.415168 3.520837 3.948180 35 H 6.207393 4.709003 4.773297 2.458128 3.006038 36 H 5.351067 4.474724 3.955398 2.002507 3.642971 37 H 6.393476 5.703557 5.553489 3.482623 4.825492 38 Ni 3.224071 3.149803 4.098036 3.566723 3.894290 31 32 33 34 35 31 H 0.000000 32 H 1.794191 0.000000 33 H 1.797177 1.804755 0.000000 34 H 3.586659 2.340096 2.827114 0.000000 35 H 3.624163 3.065994 2.337646 1.796143 0.000000 36 H 4.879598 4.695405 4.329618 3.080442 2.488203 37 H 5.459140 4.664941 4.670021 2.447054 2.543287 38 Ni 3.357473 3.074673 4.000063 2.847815 3.800166 36 37 38 36 H 0.000000 37 H 1.762080 0.000000 38 Ni 3.493075 3.776444 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.471290 -1.541402 -0.527906 2 16 0 -3.170856 -0.915638 0.440100 3 16 0 -3.364151 0.880242 -0.533077 4 16 0 -1.513668 1.630418 -0.027368 5 7 0 1.516517 1.516981 -0.341197 6 7 0 0.958518 -0.365979 1.776445 7 7 0 1.531039 -1.243423 -0.912078 8 6 0 1.247718 2.760980 -1.113574 9 6 0 1.707411 1.883206 1.098294 10 6 0 1.981189 0.666287 1.992900 11 6 0 -0.085982 -0.325719 2.797662 12 6 0 1.471394 -1.717341 1.560752 13 6 0 2.280893 -1.802899 0.263830 14 6 0 1.138758 -2.365844 -1.802228 15 6 0 2.393990 -0.334570 -1.718081 16 6 0 2.757702 0.898920 -0.915700 17 1 0 2.131179 3.424801 -1.063584 18 1 0 1.044955 2.491933 -2.161324 19 1 0 0.377411 3.284366 -0.702650 20 1 0 0.770391 2.375399 1.414683 21 1 0 2.533276 2.617581 1.186771 22 1 0 2.983551 0.248760 1.807512 23 1 0 1.989648 1.009541 3.045833 24 1 0 0.296246 -0.622619 3.798808 25 1 0 -0.490822 0.697899 2.856881 26 1 0 -0.907657 -0.997994 2.500637 27 1 0 0.592918 -2.382536 1.483546 28 1 0 2.105129 -2.080239 2.400947 29 1 0 3.237799 -1.270728 0.365885 30 1 0 2.535859 -2.856950 0.063915 31 1 0 0.583667 -3.116997 -1.223233 32 1 0 0.499584 -1.983464 -2.611453 33 1 0 2.044951 -2.834253 -2.230482 34 1 0 1.806763 -0.042508 -2.607313 35 1 0 3.302807 -0.871377 -2.058715 36 1 0 3.460630 0.662592 -0.105977 37 1 0 3.267479 1.624230 -1.569832 38 28 0 0.026883 0.086909 -0.388006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4534465 0.2778846 0.2516323 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2701.5088590459 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51033 LenP2D= 106142. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.86D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001751 -0.001049 0.001471 Ang= 0.29 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18228675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2449 203. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2248 1722. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 2.18D-02 DF= -1.39D-06 DXR= 9.84D-02 DFR= 9.79D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=7.39D-05 Max=1.61D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.46D-05 Max=3.88D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.13D-04 Max=1.36D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.78D-05 Max=1.11D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.89D-05 Max=2.70D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-05 Max=1.61D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.97D-06 Max=6.26D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.36D-06 Max=2.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.60D-06 Max=1.91D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.54D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.64D-07 Max=5.89D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.01D-07 Max=2.93D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.46D-07 Max=2.25D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.02D-07 Max=4.85D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.19D-08 Max=4.57D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.90D-08 Max=1.64D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.15D-08 Max=1.45D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.12D-08 Max=4.79D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=5.76D-09 Max=2.21D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 18 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.08D-04 DF= -3.64D-12 DXR= 2.08D-04 DFR= 4.30D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.13D-07 Max=6.34D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.69D-07 Max=1.02D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.51D-07 Max=4.89D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.03D-07 Max=6.09D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.40D-07 Max=2.20D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-07 Max=9.97D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.00D-08 Max=5.85D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.98D-08 Max=2.76D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.60D-08 Max=1.55D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-08 Max=2.39D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.55D-09 Max=3.07D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.00D-09 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.95D-09 Max=2.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.39D-10 Max=4.14D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.46D-10 Max=3.28D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.83D-10 Max=3.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.00D-10 Max=1.50D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=7.50D-11 Max=4.29D-09 NDo= 1 Linear equations converged to 8.075D-10 8.075D-09 after 17 iterations. Restarting incremental Fock formation. Error on total polarization charges = 0.02137 SCF Done: E(RMN15L) = -3620.52693234 a.u. after 9 cycles Convg = 0.1278D-08 56 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51033 LenP2D= 106142. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000076070 0.000697263 -0.000086879 2 16 -0.000323911 0.000958895 -0.000685629 3 16 0.000900511 -0.001312664 0.000976952 4 16 -0.000337393 0.001129983 0.000489112 5 7 -0.000187987 -0.001359407 -0.000253231 6 7 -0.000435233 0.000306622 0.001240365 7 7 0.001046435 0.000181322 -0.001031625 8 6 -0.000201985 0.000033559 0.000107315 9 6 0.000512514 -0.000018144 -0.000512527 10 6 -0.000702195 -0.000428665 -0.000458655 11 6 -0.000155667 -0.000054551 -0.000292165 12 6 0.000070267 0.000164910 -0.000185829 13 6 -0.000019160 0.000090563 0.000797605 14 6 -0.000563884 -0.000090108 0.000008757 15 6 -0.000670888 0.000002426 0.000038219 16 6 0.001364390 0.000655526 -0.000020846 17 1 0.000117234 -0.000173708 -0.000062208 18 1 0.000041566 -0.000115301 0.000039844 19 1 -0.000252876 -0.000155999 0.000279821 20 1 0.000227254 -0.000078071 0.000416867 21 1 0.000048407 0.000360823 -0.000109421 22 1 -0.000029984 0.000489853 0.000219833 23 1 -0.000063719 0.000059620 0.000187839 24 1 0.000051060 -0.000085301 0.000069562 25 1 -0.000044456 0.000031309 0.000171635 26 1 0.000197073 0.000252217 0.000217835 27 1 0.000150631 -0.000020907 -0.000002282 28 1 0.000012869 -0.000245894 0.000069582 29 1 -0.000152846 -0.000308695 -0.000060086 30 1 0.000099436 -0.000094999 -0.000051852 31 1 0.000105393 0.000083612 -0.000073446 32 1 0.000044322 -0.000031364 -0.000027639 33 1 0.000107884 -0.000072668 0.000123686 34 1 -0.000130096 -0.000379548 0.000074156 35 1 0.000472454 0.000590774 0.000056876 36 1 -0.000169554 0.000399208 -0.000428523 37 1 0.000515736 0.000036843 0.000132494 38 28 -0.001719673 -0.001499334 -0.001375515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719673 RMS 0.000498749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001397754 RMS 0.000284673 Search for a local minimum. Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.38D-04 DEPred=-2.99D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.5485D+00 5.5865D-01 Trust test= 7.96D-01 RLast= 1.86D-01 DXMaxT set to 9.21D-01 ITU= 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00455 0.00595 0.00641 0.00648 0.00688 Eigenvalues --- 0.00727 0.00750 0.00939 0.01464 0.01695 Eigenvalues --- 0.01963 0.02115 0.02599 0.02937 0.03300 Eigenvalues --- 0.03788 0.03890 0.04037 0.04413 0.04537 Eigenvalues --- 0.04917 0.04973 0.05089 0.05191 0.05242 Eigenvalues --- 0.05516 0.05675 0.05956 0.06009 0.06021 Eigenvalues --- 0.06054 0.06082 0.06273 0.06683 0.07020 Eigenvalues --- 0.07377 0.07397 0.07642 0.07815 0.08032 Eigenvalues --- 0.08066 0.08143 0.08174 0.08380 0.08792 Eigenvalues --- 0.09046 0.09398 0.09514 0.09728 0.10045 Eigenvalues --- 0.10723 0.11488 0.12000 0.12616 0.12974 Eigenvalues --- 0.14051 0.15045 0.15922 0.15977 0.15985 Eigenvalues --- 0.15998 0.15999 0.16000 0.16003 0.16050 Eigenvalues --- 0.16199 0.16599 0.17504 0.18318 0.19933 Eigenvalues --- 0.23956 0.27370 0.27874 0.28133 0.28145 Eigenvalues --- 0.28429 0.29811 0.30329 0.31331 0.32076 Eigenvalues --- 0.32539 0.32547 0.32674 0.32721 0.32740 Eigenvalues --- 0.32818 0.32869 0.32988 0.33035 0.33184 Eigenvalues --- 0.33202 0.33224 0.33238 0.33493 0.33496 Eigenvalues --- 0.33555 0.33570 0.33636 0.33652 0.33705 Eigenvalues --- 0.33774 0.33895 0.34290 0.34576 0.35118 Eigenvalues --- 0.35585 0.36446 0.86950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.42207042D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89204 0.29055 -0.18259 Iteration 1 RMS(Cart)= 0.00622998 RMS(Int)= 0.00006625 Iteration 2 RMS(Cart)= 0.00003792 RMS(Int)= 0.00002673 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88068 -0.00010 -0.00007 -0.00019 -0.00024 3.88044 R2 4.18969 -0.00042 -0.00221 -0.00128 -0.00350 4.18619 R3 3.87722 -0.00140 0.00045 -0.00285 -0.00240 3.87482 R4 3.89247 -0.00051 -0.00003 -0.00164 -0.00165 3.89081 R5 4.17701 0.00067 -0.00155 0.00663 0.00507 4.18208 R6 2.81332 -0.00050 -0.00021 -0.00061 -0.00082 2.81250 R7 2.82998 0.00037 0.00017 -0.00037 -0.00021 2.82977 R8 2.83622 0.00026 -0.00004 -0.00087 -0.00093 2.83529 R9 2.77621 -0.00007 0.00027 -0.00132 -0.00104 2.77517 R10 2.76151 0.00008 -0.00023 -0.00039 -0.00062 2.76089 R11 2.76168 0.00044 -0.00064 0.00091 0.00026 2.76194 R12 4.53452 0.00060 0.00264 0.00950 0.01218 4.54669 R13 2.83966 0.00072 0.00014 0.00204 0.00215 2.84181 R14 2.80679 0.00014 -0.00013 0.00109 0.00095 2.80774 R15 2.81584 0.00038 -0.00008 0.00221 0.00213 2.81797 R16 3.92177 0.00079 -0.00399 0.00871 0.00473 3.92650 R17 2.09040 -0.00001 -0.00005 0.00019 0.00014 2.09054 R18 2.07980 -0.00002 0.00002 -0.00007 -0.00005 2.07975 R19 2.07029 0.00022 -0.00018 0.00030 0.00012 2.07041 R20 2.90069 -0.00017 -0.00038 0.00052 0.00015 2.90085 R21 2.08758 -0.00013 -0.00017 -0.00010 -0.00027 2.08731 R22 2.09512 0.00026 0.00008 0.00044 0.00052 2.09564 R23 2.08164 -0.00025 -0.00017 -0.00017 -0.00034 2.08130 R24 2.09288 0.00020 0.00001 0.00052 0.00052 2.09340 R25 2.10137 0.00010 -0.00000 0.00034 0.00033 2.10171 R26 2.08316 0.00005 -0.00001 0.00013 0.00012 2.08328 R27 2.08327 -0.00036 0.00018 -0.00081 -0.00063 2.08264 R28 2.89358 0.00022 -0.00001 0.00071 0.00071 2.89428 R29 2.08741 -0.00011 0.00009 -0.00042 -0.00033 2.08708 R30 2.10367 0.00014 -0.00000 0.00055 0.00054 2.10421 R31 2.07809 -0.00029 0.00001 -0.00052 -0.00051 2.07757 R32 2.08384 0.00012 -0.00006 0.00026 0.00019 2.08404 R33 2.07663 -0.00015 0.00012 -0.00046 -0.00034 2.07629 R34 2.07836 -0.00001 -0.00001 -0.00005 -0.00006 2.07830 R35 2.09068 0.00008 -0.00004 0.00003 -0.00001 2.09068 R36 2.86442 0.00020 -0.00064 0.00061 -0.00005 2.86437 R37 2.08801 -0.00010 0.00003 -0.00020 -0.00016 2.08785 R38 2.09593 0.00008 -0.00004 -0.00012 -0.00016 2.09577 R39 2.07493 -0.00052 -0.00041 -0.00027 -0.00068 2.07425 R40 2.08199 0.00021 -0.00000 0.00042 0.00042 2.08241 A1 1.88148 0.00041 0.00005 0.00199 0.00198 1.88347 A2 1.69220 -0.00040 -0.00017 -0.00140 -0.00153 1.69067 A3 1.68876 0.00075 -0.00073 0.00245 0.00173 1.69049 A4 1.90896 -0.00051 0.00057 -0.00174 -0.00123 1.90774 A5 1.89374 -0.00033 0.00059 -0.00296 -0.00237 1.89138 A6 1.87007 0.00010 -0.00185 0.00012 -0.00174 1.86833 A7 1.94253 0.00009 0.00096 -0.00159 -0.00064 1.94189 A8 1.95545 -0.00009 0.00030 0.00058 0.00087 1.95631 A9 2.01217 0.00013 -0.00073 0.00242 0.00161 2.01377 A10 1.84476 -0.00019 0.00176 -0.00508 -0.00332 1.84145 A11 1.96001 0.00004 0.00016 0.00196 0.00211 1.96212 A12 1.92586 0.00014 -0.00053 0.00210 0.00157 1.92742 A13 1.74939 -0.00003 -0.00091 -0.00281 -0.00370 1.74570 A14 1.89591 0.00008 -0.00101 0.00017 -0.00086 1.89505 A15 1.94055 0.00016 0.00183 -0.00262 -0.00080 1.93975 A16 1.98529 -0.00030 0.00069 -0.00344 -0.00272 1.98257 A17 1.86471 0.00002 -0.00035 0.00022 -0.00015 1.86457 A18 2.03123 0.00007 -0.00090 0.00184 0.00094 2.03217 A19 1.73691 -0.00001 -0.00001 0.00403 0.00404 1.74095 A20 1.91112 -0.00008 -0.00064 0.00001 -0.00063 1.91050 A21 1.89959 -0.00011 0.00014 -0.00083 -0.00069 1.89890 A22 1.92627 -0.00043 0.00048 -0.00122 -0.00074 1.92553 A23 1.91437 0.00007 -0.00004 -0.00007 -0.00010 1.91427 A24 1.90796 0.00032 -0.00000 0.00137 0.00137 1.90933 A25 1.90447 0.00023 0.00005 0.00074 0.00079 1.90526 A26 1.97042 0.00014 -0.00027 0.00165 0.00141 1.97183 A27 1.85056 0.00050 -0.00086 0.00208 0.00122 1.85179 A28 1.91096 -0.00042 0.00118 -0.00158 -0.00041 1.91055 A29 1.91515 -0.00080 -0.00087 -0.00210 -0.00297 1.91218 A30 1.92385 0.00062 0.00072 0.00105 0.00176 1.92560 A31 1.89005 -0.00007 0.00004 -0.00120 -0.00117 1.88889 A32 1.92519 -0.00053 0.00095 0.00072 0.00168 1.92687 A33 1.92017 0.00071 -0.00141 0.00375 0.00234 1.92251 A34 1.94247 -0.00016 0.00082 -0.00118 -0.00036 1.94211 A35 1.94411 -0.00026 0.00021 -0.00239 -0.00217 1.94195 A36 1.88572 0.00042 -0.00009 -0.00048 -0.00060 1.88511 A37 1.84474 -0.00016 -0.00050 -0.00060 -0.00110 1.84364 A38 1.95640 -0.00015 0.00027 -0.00066 -0.00038 1.95602 A39 1.90246 0.00020 -0.00019 0.00128 0.00108 1.90355 A40 1.90461 0.00019 -0.00016 0.00113 0.00098 1.90559 A41 1.90265 -0.00007 0.00002 -0.00074 -0.00072 1.90193 A42 1.91341 -0.00007 0.00011 -0.00070 -0.00059 1.91282 A43 1.88284 -0.00011 -0.00006 -0.00030 -0.00036 1.88248 A44 1.94143 0.00005 -0.00076 0.00327 0.00251 1.94394 A45 1.86300 -0.00000 0.00007 -0.00001 0.00006 1.86306 A46 1.97125 0.00013 0.00006 0.00106 0.00111 1.97236 A47 1.90455 -0.00001 0.00046 -0.00114 -0.00066 1.90389 A48 1.89662 -0.00012 0.00004 -0.00180 -0.00178 1.89484 A49 1.88513 -0.00005 0.00018 -0.00156 -0.00138 1.88375 A50 1.95864 0.00021 -0.00022 0.00303 0.00282 1.96145 A51 1.90357 -0.00003 0.00074 -0.00121 -0.00047 1.90310 A52 1.90646 -0.00009 -0.00038 -0.00049 -0.00087 1.90559 A53 1.93305 -0.00012 0.00049 -0.00073 -0.00024 1.93281 A54 1.90625 0.00005 -0.00065 0.00016 -0.00050 1.90575 A55 1.85272 -0.00004 0.00002 -0.00098 -0.00096 1.85176 A56 1.91155 0.00001 -0.00023 0.00040 0.00017 1.91171 A57 1.90892 0.00009 -0.00037 0.00094 0.00057 1.90949 A58 1.91304 -0.00014 0.00034 -0.00154 -0.00120 1.91184 A59 1.90896 -0.00000 -0.00009 0.00047 0.00038 1.90934 A60 1.90530 -0.00001 0.00024 -0.00066 -0.00042 1.90487 A61 1.91602 0.00005 0.00011 0.00040 0.00051 1.91654 A62 1.92727 0.00038 0.00002 0.00122 0.00122 1.92849 A63 1.86372 -0.00064 0.00012 -0.00223 -0.00210 1.86162 A64 1.92353 0.00062 -0.00030 0.00285 0.00256 1.92609 A65 1.91605 0.00026 -0.00070 0.00259 0.00190 1.91796 A66 1.93887 -0.00070 0.00085 -0.00451 -0.00365 1.93521 A67 1.89257 0.00008 -0.00003 0.00018 0.00015 1.89272 A68 1.91697 -0.00131 0.00092 -0.00653 -0.00563 1.91134 A69 1.91322 0.00013 0.00045 -0.00046 -0.00000 1.91322 A70 1.91645 0.00074 -0.00078 0.00410 0.00333 1.91978 A71 1.94855 0.00069 -0.00009 0.00182 0.00172 1.95027 A72 1.90971 0.00022 -0.00049 0.00268 0.00220 1.91191 A73 1.85805 -0.00042 -0.00006 -0.00128 -0.00135 1.85670 A74 1.62301 -0.00015 0.00003 -0.00115 -0.00110 1.62191 A75 1.75245 0.00024 -0.00158 0.00174 0.00018 1.75263 A76 1.57383 0.00011 -0.00188 0.00097 -0.00084 1.57300 A77 1.82887 -0.00020 -0.00062 -0.00483 -0.00562 1.82325 A78 3.03180 0.00007 0.00204 0.00312 0.00523 3.03703 A79 1.39530 0.00013 -0.00010 0.00133 0.00116 1.39646 D1 0.90163 -0.00016 0.00080 0.00006 0.00079 0.90243 D2 -0.38151 0.00003 -0.00074 -0.00053 -0.00123 -0.38274 D3 1.46210 -0.00018 -0.00158 -0.00552 -0.00718 1.45492 D4 2.85500 -0.00003 -0.00203 -0.00403 -0.00616 2.84884 D5 -1.00185 -0.00002 0.00016 -0.00019 -0.00000 -1.00186 D6 0.82083 0.00011 -0.00027 0.00000 -0.00028 0.82055 D7 -0.27235 0.00017 0.00040 0.00087 0.00125 -0.27110 D8 -2.04542 -0.00002 0.00216 -0.00010 0.00197 -2.04345 D9 1.82418 0.00013 -0.00650 0.01555 0.00907 1.83325 D10 1.10945 0.00006 0.00154 0.00313 0.00466 1.11411 D11 -3.08119 0.00003 0.00120 0.00255 0.00374 -3.07745 D12 -0.99166 -0.00002 0.00164 0.00219 0.00383 -0.98783 D13 -0.98969 0.00008 0.00112 0.00658 0.00770 -0.98199 D14 1.10285 0.00005 0.00078 0.00600 0.00678 1.10963 D15 -3.09080 0.00001 0.00122 0.00565 0.00687 -3.08393 D16 3.13348 -0.00077 -0.00859 -0.00109 -0.00969 3.12379 D17 1.03604 -0.00019 -0.00681 -0.00083 -0.00765 1.02840 D18 -0.99938 -0.00017 -0.00698 0.00024 -0.00674 -1.00612 D19 -1.09622 -0.00080 -0.00993 -0.00369 -0.01363 -1.10985 D20 3.08953 -0.00023 -0.00816 -0.00343 -0.01159 3.07794 D21 1.05411 -0.00021 -0.00832 -0.00236 -0.01068 1.04343 D22 -1.86656 0.00009 -0.00067 -0.00036 -0.00103 -1.86759 D23 2.26963 0.00000 -0.00144 0.00197 0.00052 2.27016 D24 0.23424 0.00000 -0.00118 0.00142 0.00023 0.23447 D25 2.34886 0.00039 -0.00079 0.00404 0.00325 2.35211 D26 0.20187 0.00030 -0.00156 0.00637 0.00480 0.20667 D27 -1.83352 0.00030 -0.00130 0.00582 0.00451 -1.82901 D28 -1.71828 -0.00025 -0.00194 -0.00395 -0.00586 -1.72414 D29 2.41333 -0.00004 -0.00190 -0.00397 -0.00586 2.40746 D30 0.37461 -0.00018 -0.00093 -0.00484 -0.00574 0.36887 D31 2.29438 -0.00034 -0.00170 -0.00958 -0.01125 2.28312 D32 0.14279 -0.00013 -0.00166 -0.00960 -0.01125 0.13154 D33 -1.89592 -0.00027 -0.00068 -0.01047 -0.01113 -1.90705 D34 0.37999 -0.00025 -0.00129 -0.00428 -0.00557 0.37442 D35 -1.77159 -0.00004 -0.00126 -0.00430 -0.00557 -1.77716 D36 2.47288 -0.00018 -0.00028 -0.00517 -0.00545 2.46743 D37 -1.18215 -0.00015 0.00110 -0.00831 -0.00721 -1.18936 D38 0.92578 -0.00019 0.00116 -0.00879 -0.00763 0.91816 D39 2.97808 -0.00010 0.00090 -0.00778 -0.00688 2.97119 D40 1.11498 -0.00001 0.00039 -0.00260 -0.00222 1.11276 D41 -3.06027 -0.00006 0.00045 -0.00308 -0.00264 -3.06291 D42 -1.00798 0.00004 0.00018 -0.00207 -0.00190 -1.00987 D43 3.05067 0.00005 -0.00094 -0.00370 -0.00463 3.04605 D44 -1.12458 0.00001 -0.00087 -0.00418 -0.00505 -1.12963 D45 0.92771 0.00010 -0.00114 -0.00317 -0.00430 0.92341 D46 -1.13117 0.00014 -0.00040 0.00558 0.00520 -1.12597 D47 3.07611 0.00012 -0.00059 0.00513 0.00455 3.08066 D48 1.00699 0.00012 -0.00088 0.00645 0.00557 1.01256 D49 2.88370 0.00011 -0.00024 0.00060 0.00039 2.88409 D50 0.80779 0.00010 -0.00042 0.00016 -0.00025 0.80753 D51 -1.26133 0.00009 -0.00071 0.00148 0.00077 -1.26056 D52 0.83956 -0.00005 0.00080 -0.00108 -0.00024 0.83932 D53 -1.23635 -0.00007 0.00062 -0.00153 -0.00089 -1.23724 D54 2.97772 -0.00007 0.00033 -0.00021 0.00013 2.97785 D55 -3.13903 0.00014 -0.00300 0.00114 -0.00184 -3.14087 D56 -1.46469 0.00001 -0.00367 -0.00061 -0.00414 -1.46883 D57 1.60280 0.00005 -0.00133 0.00020 -0.00116 1.60163 D58 -1.02150 -0.00001 -0.00186 -0.00007 -0.00194 -1.02344 D59 0.65284 -0.00014 -0.00253 -0.00182 -0.00424 0.64861 D60 -2.56286 -0.00010 -0.00019 -0.00101 -0.00126 -2.56412 D61 1.04787 0.00008 -0.00239 0.00156 -0.00081 1.04706 D62 2.72222 -0.00005 -0.00306 -0.00018 -0.00311 2.71910 D63 -0.49349 -0.00001 -0.00072 0.00063 -0.00014 -0.49362 D64 -1.90701 -0.00006 0.00231 -0.00226 0.00007 -1.90694 D65 2.22752 -0.00003 0.00131 -0.00252 -0.00120 2.22632 D66 0.20965 0.00009 0.00109 -0.00041 0.00068 0.21033 D67 2.32905 -0.00022 0.00233 -0.00111 0.00123 2.33029 D68 0.18039 -0.00019 0.00133 -0.00137 -0.00003 0.18036 D69 -1.83748 -0.00008 0.00110 0.00074 0.00185 -1.83563 D70 0.38540 -0.00013 0.00078 -0.00245 -0.00167 0.38373 D71 -1.76326 -0.00010 -0.00022 -0.00271 -0.00294 -1.76620 D72 2.50205 0.00001 -0.00045 -0.00060 -0.00105 2.50100 D73 0.94729 -0.00019 -0.00053 0.00066 0.00012 0.94740 D74 3.03915 -0.00013 -0.00101 0.00206 0.00103 3.04017 D75 -1.14260 -0.00010 -0.00090 0.00218 0.00127 -1.14134 D76 3.04223 0.00005 0.00084 -0.00223 -0.00139 3.04085 D77 -1.14909 0.00011 0.00036 -0.00084 -0.00048 -1.14957 D78 0.95234 0.00014 0.00047 -0.00072 -0.00024 0.95210 D79 -1.32007 0.00009 0.00017 0.00376 0.00394 -1.31613 D80 0.77179 0.00015 -0.00031 0.00515 0.00485 0.77664 D81 2.87322 0.00018 -0.00020 0.00528 0.00509 2.87831 D82 -1.14978 0.00023 -0.00096 -0.00152 -0.00248 -1.15227 D83 3.05106 0.00009 -0.00020 -0.00398 -0.00419 3.04687 D84 0.99887 0.00002 -0.00008 -0.00444 -0.00452 0.99434 D85 3.06738 0.00003 -0.00052 -0.00040 -0.00091 3.06646 D86 0.98504 -0.00011 0.00024 -0.00287 -0.00262 0.98242 D87 -1.06716 -0.00018 0.00036 -0.00333 -0.00295 -1.07011 D88 0.94800 -0.00006 0.00061 -0.00438 -0.00375 0.94425 D89 -1.13434 -0.00020 0.00137 -0.00684 -0.00546 -1.13980 D90 3.09665 -0.00026 0.00150 -0.00730 -0.00580 3.09086 D91 -1.69337 -0.00011 0.00117 -0.00019 0.00101 -1.69236 D92 2.49095 -0.00006 0.00797 -0.01468 -0.00668 2.48427 D93 0.06140 0.00011 -0.00008 0.00137 0.00131 0.06271 D94 0.53068 -0.00021 -0.00048 -0.00152 -0.00198 0.52870 D95 -1.56819 -0.00016 0.00633 -0.01602 -0.00967 -1.57786 D96 2.28545 0.00001 -0.00173 0.00003 -0.00168 2.28376 D97 2.52508 -0.00016 -0.00126 0.00198 0.00074 2.52582 D98 0.42622 -0.00011 0.00554 -0.01251 -0.00695 0.41927 D99 -2.00333 0.00006 -0.00251 0.00354 0.00104 -2.00230 D100 -0.89976 -0.00039 0.00706 -0.00299 0.00407 -0.89569 D101 1.23782 -0.00004 0.00608 0.00065 0.00673 1.24455 D102 -3.02657 -0.00013 0.00553 -0.00167 0.00387 -3.02270 D103 1.16023 -0.00020 0.00524 -0.00074 0.00450 1.16473 D104 -2.98537 0.00014 0.00426 0.00290 0.00716 -2.97821 D105 -0.96658 0.00005 0.00372 0.00058 0.00430 -0.96228 D106 -3.04292 -0.00040 0.00518 -0.00288 0.00230 -3.04063 D107 -0.90535 -0.00005 0.00420 0.00076 0.00496 -0.90038 D108 1.11345 -0.00015 0.00366 -0.00156 0.00209 1.11555 D109 -0.89329 0.00006 -0.00148 -0.00009 -0.00158 -0.89487 D110 1.23870 0.00008 -0.00033 -0.00004 -0.00038 1.23832 D111 -3.01006 -0.00000 -0.00041 -0.00156 -0.00198 -3.01204 D112 1.15757 0.00008 -0.00156 0.00113 -0.00042 1.15715 D113 -2.99363 0.00011 -0.00041 0.00118 0.00078 -2.99285 D114 -0.95921 0.00002 -0.00049 -0.00034 -0.00082 -0.96003 D115 -3.07394 -0.00005 -0.00105 -0.00240 -0.00345 -3.07739 D116 -0.94196 -0.00003 0.00009 -0.00235 -0.00225 -0.94420 D117 1.09247 -0.00012 0.00001 -0.00387 -0.00385 1.08862 D118 -0.89239 0.00061 0.00585 0.00407 0.00992 -0.88247 D119 1.23366 0.00034 0.00699 0.00019 0.00718 1.24083 D120 -2.99726 0.00038 0.00654 0.00141 0.00795 -2.98932 D121 1.15796 0.00021 0.00558 0.00365 0.00923 1.16719 D122 -2.99918 -0.00006 0.00672 -0.00023 0.00649 -2.99269 D123 -0.94691 -0.00002 0.00627 0.00099 0.00726 -0.93965 D124 -3.03209 0.00004 0.00563 0.00269 0.00832 -3.02376 D125 -0.90604 -0.00023 0.00677 -0.00119 0.00558 -0.90046 D126 1.14622 -0.00019 0.00632 0.00002 0.00635 1.15257 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.024445 0.001800 NO RMS Displacement 0.006251 0.001200 NO Predicted change in Energy=-7.056068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.389559 -1.506517 -0.644348 2 16 0 -3.125728 -0.851174 0.234774 3 16 0 -3.241121 0.940387 -0.755884 4 16 0 -1.408235 1.667465 -0.163368 5 7 0 1.639766 1.488652 -0.328536 6 7 0 0.932493 -0.351219 1.784051 7 7 0 1.633164 -1.267244 -0.869593 8 6 0 1.427252 2.726315 -1.127346 9 6 0 1.762064 1.872981 1.113578 10 6 0 1.960406 0.665724 2.040727 11 6 0 -0.162935 -0.280696 2.748201 12 6 0 1.430194 -1.713638 1.604449 13 6 0 2.305813 -1.827765 0.353039 14 6 0 1.269210 -2.393380 -1.767890 15 6 0 2.559437 -0.385296 -1.636327 16 6 0 2.902160 0.852214 -0.830947 17 1 0 2.318250 3.376644 -1.043563 18 1 0 1.270387 2.446392 -2.180087 19 1 0 0.546503 3.267239 -0.763961 20 1 0 0.820595 2.388564 1.374069 21 1 0 2.596774 2.592979 1.234661 22 1 0 2.964389 0.229491 1.919290 23 1 0 1.916311 1.026619 3.087142 24 1 0 0.159863 -0.578429 3.770008 25 1 0 -0.548207 0.751705 2.780622 26 1 0 -0.982644 -0.936981 2.413604 27 1 0 0.544636 -2.362893 1.485995 28 1 0 2.011806 -2.083353 2.479047 29 1 0 3.266148 -1.313578 0.501563 30 1 0 2.550874 -2.888602 0.177562 31 1 0 0.668293 -3.126747 -1.212668 32 1 0 0.684451 -2.009531 -2.616565 33 1 0 2.189292 -2.883872 -2.137826 34 1 0 2.028873 -0.096688 -2.561467 35 1 0 3.477269 -0.940957 -1.917003 36 1 0 3.558812 0.616831 0.016537 37 1 0 3.456000 1.563113 -1.465149 38 28 0 0.125758 0.096149 -0.438089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.053440 0.000000 3 S 3.070514 2.050466 0.000000 4 S 3.210273 3.074385 2.058929 0.000000 5 N 4.271719 5.338730 4.930139 3.057705 0.000000 6 N 3.552994 4.372571 5.053570 3.653291 2.889357 7 N 3.040533 4.903039 5.352123 4.285018 2.808515 8 C 5.107306 5.948397 5.012108 3.176539 1.488310 9 C 4.944091 5.664259 5.421852 3.423977 1.497451 10 C 4.811499 5.606354 5.912051 4.148404 2.528523 11 C 3.810070 3.926946 4.821294 3.717975 3.980783 12 C 3.612617 4.834903 5.868237 4.755388 3.746333 13 C 3.841063 5.519906 6.297687 5.126155 3.450622 14 C 3.019590 5.069965 5.699231 5.121881 4.156829 15 C 4.223237 6.003263 6.014906 4.703813 2.463289 16 C 4.900743 6.353954 6.144372 4.437319 1.500370 17 H 6.144305 7.010384 6.076571 4.193176 2.129816 18 H 5.005926 6.002610 4.964888 3.442223 2.117061 19 H 5.152804 5.607502 4.445267 2.596342 2.132648 20 H 4.912275 5.231382 4.809517 2.802031 2.092785 21 H 6.018920 6.753443 6.385479 4.341792 2.139857 22 H 5.342549 6.410535 6.794872 5.052234 2.897039 23 H 5.591921 6.089686 6.432370 4.693517 3.457862 24 H 4.769549 4.833981 5.861500 4.793163 4.822966 25 H 4.187823 3.961588 4.449074 3.200835 3.872619 26 H 3.137041 3.057364 4.320982 3.688503 4.503340 27 H 3.002142 4.162021 5.501785 4.772618 4.396161 28 H 4.653776 5.740147 6.870300 5.722558 4.558526 29 H 4.798536 6.414131 7.000434 5.583781 3.344649 30 H 4.255903 6.031434 7.005689 6.045537 4.499623 31 H 2.680091 4.654881 5.659837 5.328928 4.798684 32 H 2.905887 4.897897 5.251120 4.890584 4.287772 33 H 4.115308 6.165268 6.784106 6.128242 4.763872 34 H 4.165170 5.912540 5.666435 4.547177 2.765987 35 H 5.062166 6.945343 7.072794 5.809238 3.435498 36 H 5.425104 6.847316 6.851307 5.080133 2.135857 37 H 5.794461 7.213713 6.763303 5.036497 2.143861 38 Ni 2.215236 3.452873 3.485629 2.213061 2.059923 6 7 8 9 10 6 N 0.000000 7 N 2.893418 0.000000 8 C 4.265235 4.007162 0.000000 9 C 2.466736 3.716261 2.421160 0.000000 10 C 1.468557 3.509048 3.816671 1.535062 0.000000 11 C 1.460999 4.157845 5.156614 3.319026 2.429980 12 C 1.461557 2.522171 5.213050 3.635234 2.476454 13 C 2.472649 1.503819 4.868578 3.817015 3.030691 14 C 4.110971 1.485793 5.162029 5.171808 4.933703 15 C 3.787756 1.491207 3.350078 3.646587 3.870944 16 C 3.487988 2.470617 2.403218 2.474462 3.027903 17 H 4.879824 4.697373 1.106266 2.687676 4.121891 18 H 4.863660 3.954756 1.100557 3.379168 4.632729 19 H 4.442364 4.664068 1.095613 2.635659 4.078392 20 H 2.772547 4.365687 2.595995 1.104557 2.170663 21 H 3.426363 4.500862 2.639060 1.108963 2.183808 22 H 2.117573 3.433693 4.228346 2.189935 1.101376 23 H 2.136442 4.582329 4.570564 2.152923 1.107779 24 H 2.143036 4.916399 6.042490 3.953869 2.789316 25 H 2.098110 4.707293 4.803513 3.061641 2.616864 26 H 2.099335 4.210809 5.636104 4.137557 3.371831 27 H 2.070290 2.816759 5.788661 4.423059 3.388901 28 H 2.155974 3.467390 6.039924 4.192786 2.784276 29 H 2.831406 2.132804 4.728172 3.576449 2.826946 30 H 3.411492 2.137177 5.873040 4.916403 4.056263 31 H 4.093127 2.122835 5.902680 5.621836 5.161102 32 H 4.709241 2.122017 5.019737 5.490821 5.520455 33 H 4.834769 2.128656 5.751171 5.777698 5.487470 34 H 4.488915 2.095048 3.223041 4.178126 4.665420 35 H 4.530064 2.145753 4.274928 4.477119 4.532761 36 H 3.310404 2.836034 3.209663 2.451472 2.579658 37 H 4.537626 3.418822 2.362830 3.100850 3.915772 38 Ni 2.406006 2.077814 3.014421 2.870940 3.136060 11 12 13 14 15 11 C 0.000000 12 C 2.428899 0.000000 13 C 3.771596 1.531587 0.000000 14 C 5.187441 3.443927 2.427510 0.000000 15 C 5.162009 3.679988 2.470349 2.390481 0.000000 16 C 4.846503 3.831636 2.989940 3.752102 1.515759 17 H 5.823219 5.806167 5.388555 5.909172 3.815984 18 H 5.812008 5.626197 5.075161 4.857293 3.158446 19 H 5.042463 5.585643 5.504719 5.794203 4.260744 20 H 3.159196 4.153642 4.585391 5.739351 4.447511 21 H 4.262019 4.477119 4.517178 5.970051 4.136917 22 H 3.275292 2.495722 2.668177 4.832016 3.631028 23 H 2.479358 3.153363 3.971718 5.973815 4.971748 24 H 1.112175 2.755374 4.223934 5.932369 5.918084 25 H 1.102424 3.372739 4.548874 5.820955 5.519027 26 H 1.102084 2.660774 3.981630 4.967578 5.408572 27 H 2.535619 1.104435 2.161410 3.333722 4.209419 28 H 2.837518 1.113501 2.161406 4.322504 4.485488 29 H 4.227628 2.178792 1.099405 3.210008 2.435513 30 H 4.557863 2.161590 1.102824 2.381741 3.091409 31 H 4.947669 3.242456 2.611564 1.098727 3.357301 32 H 5.699793 4.296585 3.388275 1.099788 2.667317 33 H 6.015210 3.993782 2.708015 1.106339 2.575149 34 H 5.747212 4.508636 3.401128 2.545908 1.104842 35 H 5.954087 4.145862 2.704040 2.647130 1.109033 36 H 4.703077 3.533208 2.767542 4.181845 2.175998 37 H 5.852233 4.925791 4.015818 4.530733 2.151609 38 Ni 3.221459 3.024706 3.013299 3.045260 2.755060 16 17 18 19 20 16 C 0.000000 17 H 2.599789 0.000000 18 H 2.650333 1.804182 0.000000 19 H 3.374308 1.797007 1.789751 0.000000 20 H 3.399321 3.010684 3.582971 2.327740 0.000000 21 H 2.718503 2.425286 3.666237 2.941553 1.793330 22 H 2.820543 4.370419 4.958748 4.719526 3.091070 23 H 4.043976 4.769371 5.493330 4.661304 2.447470 24 H 5.543981 6.593307 6.766567 5.957813 3.870418 25 H 4.995855 5.452639 5.548683 4.482229 2.555644 26 H 5.368430 6.438577 6.133952 5.487321 3.923207 27 H 4.611188 6.518178 6.090656 6.063060 4.760779 28 H 4.512909 6.504941 6.540323 6.425967 4.757941 29 H 2.568798 5.028330 5.031071 5.475573 4.521930 30 H 3.890270 6.387375 5.971626 6.542045 5.681019 31 H 4.579084 6.711561 5.688436 6.410869 6.093691 32 H 4.036861 5.844186 4.515427 5.594236 5.940281 33 H 4.021747 6.356736 5.409056 6.513250 6.481151 34 H 2.158180 3.801553 2.681046 4.091998 4.808831 35 H 2.173874 4.554986 4.051379 5.256216 5.382823 36 H 1.097646 3.206146 3.661876 4.087523 3.532671 37 H 1.101965 2.181995 2.463376 3.443963 3.960794 38 Ni 2.904200 3.991900 3.141397 3.215436 3.003645 21 22 23 24 25 21 H 0.000000 22 H 2.487957 0.000000 23 H 2.519563 1.760046 0.000000 24 H 4.735435 3.455902 2.475398 0.000000 25 H 3.958686 3.654166 2.498676 1.802638 0.000000 26 H 5.163600 4.145368 3.565575 1.809340 1.781881 27 H 5.369832 3.572590 3.991736 2.923880 3.545572 28 H 4.874296 2.563199 3.170304 2.713129 3.831731 29 H 4.030717 2.117090 3.739493 4.568609 4.899879 30 H 5.582767 3.595430 4.919074 4.894844 5.443534 31 H 6.513350 5.132792 6.107075 5.619562 5.698125 32 H 6.298573 5.548452 6.577839 6.565939 6.186558 33 H 6.444812 5.172426 6.531979 6.658539 6.700929 34 H 4.686940 4.588983 5.760319 6.619127 5.991579 35 H 4.816322 4.043530 5.599055 6.593838 6.413832 36 H 2.512867 2.030724 3.506330 5.202888 4.952369 37 H 3.014609 3.670784 4.835475 6.546570 5.892251 38 Ni 3.890780 3.692268 4.061910 4.261959 3.353220 26 27 28 29 30 26 H 0.000000 27 H 2.286103 0.000000 28 H 3.207052 1.793567 0.000000 29 H 4.674395 3.078441 2.465030 0.000000 30 H 4.614592 2.452215 2.497170 1.759913 0.000000 31 H 4.546484 2.807409 4.064783 3.602086 2.352353 32 H 5.406679 4.120123 5.266174 4.107583 3.473247 33 H 5.879378 4.013526 4.689121 3.254507 2.343456 34 H 5.875939 4.870378 5.417925 3.520486 3.945826 35 H 6.216511 4.711967 4.772621 2.456192 3.006448 36 H 5.365174 4.485902 3.968397 2.011810 3.651017 37 H 6.402871 5.709536 5.562292 3.489892 4.830685 38 Ni 3.229252 3.150309 4.100865 3.568238 3.894734 31 32 33 34 35 31 H 0.000000 32 H 1.794258 0.000000 33 H 1.796759 1.805051 0.000000 34 H 3.584926 2.338691 2.823756 0.000000 35 H 3.628239 3.071005 2.341488 1.796100 0.000000 36 H 4.886760 4.700314 4.332642 3.081546 2.484337 37 H 5.461671 4.665943 4.672549 2.448171 2.544600 38 Ni 3.358776 3.080874 4.003474 2.857930 3.807283 36 37 38 36 H 0.000000 37 H 1.761083 0.000000 38 Ni 3.501949 3.781182 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.468226 -1.539100 -0.532001 2 16 0 -3.169662 -0.919222 0.436235 3 16 0 -3.365162 0.875372 -0.536196 4 16 0 -1.517972 1.631406 -0.030735 5 7 0 1.520696 1.507218 -0.347961 6 7 0 0.951255 -0.356253 1.785487 7 7 0 1.534971 -1.245394 -0.905345 8 6 0 1.247341 2.745256 -1.127451 9 6 0 1.707823 1.885819 1.088704 10 6 0 1.972877 0.677235 1.997267 11 6 0 -0.095969 -0.310268 2.803193 12 6 0 1.462950 -1.708698 1.572862 13 6 0 2.277152 -1.800596 0.278880 14 6 0 1.146398 -2.372881 -1.791553 15 6 0 2.406581 -0.343120 -1.711505 16 6 0 2.767405 0.895852 -0.916344 17 1 0 2.129999 3.410718 -1.083864 18 1 0 1.043234 2.468324 -2.172858 19 1 0 0.376495 3.268602 -0.717446 20 1 0 0.771668 2.383315 1.398796 21 1 0 2.534918 2.619744 1.172773 22 1 0 2.976994 0.259423 1.823454 23 1 0 1.974585 1.031620 3.046830 24 1 0 0.282312 -0.607802 3.805844 25 1 0 -0.496985 0.714994 2.861171 26 1 0 -0.919797 -0.979069 2.505534 27 1 0 0.583982 -2.372802 1.494385 28 1 0 2.093619 -2.072845 2.415202 29 1 0 3.234627 -1.270382 0.382832 30 1 0 2.531535 -2.855984 0.084799 31 1 0 0.586610 -3.119720 -1.211840 32 1 0 0.513629 -1.994798 -2.607758 33 1 0 2.055323 -2.845074 -2.209735 34 1 0 1.825783 -0.058893 -2.607364 35 1 0 3.318823 -0.880995 -2.040836 36 1 0 3.469336 0.667484 -0.103960 37 1 0 3.276647 1.619826 -1.572745 38 28 0 0.027471 0.088872 -0.391059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4536276 0.2775143 0.2517041 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2701.1141945021 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51027 LenP2D= 106130. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.90D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002174 0.001106 -0.000150 Ang= 0.28 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18184332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 306. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1970 284. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 306. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2248 1837. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 2.82D-02 DF= -6.72D-08 DXR= 8.60D-02 DFR= 7.45D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=2.57D-05 Max=1.77D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.62D-06 Max=5.69D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.21D-05 Max=1.36D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.08D-05 Max=2.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.39D-05 Max=1.70D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.45D-06 Max=9.28D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.08D-06 Max=3.92D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.11D-06 Max=2.09D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-06 Max=6.24D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.44D-07 Max=2.84D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.20D-07 Max=4.75D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.07D-07 Max=1.70D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.87D-08 Max=5.10D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.54D-08 Max=3.01D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.07D-08 Max=1.38D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.92D-08 Max=1.21D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.33D-08 Max=8.44D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=6.06D-09 Max=2.09D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 17 iterations. Minimum is close to point 2 DX= 4.36D-06 DF= -4.55D-13 DXR= 4.36D-06 DFR= 1.04D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.25D-08 Max=7.67D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.68D-08 Max=9.51D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.99D-08 Max=6.96D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.79D-08 Max=2.45D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.45D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.18D-08 Max=1.64D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.47D-09 Max=2.26D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-09 Max=3.20D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.41D-09 Max=1.95D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-09 Max=5.99D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.00D-10 Max=3.69D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.30D-10 Max=2.52D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.49D-10 Max=5.75D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.08D-11 Max=2.50D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.96D-11 Max=1.25D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.77D-11 Max=1.47D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.32D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=7.01D-12 Max=3.59D-10 NDo= 1 Linear equations converged to 7.735D-11 7.735D-10 after 17 iterations. Error on total polarization charges = 0.02138 SCF Done: E(RMN15L) = -3620.52700370 a.u. after 7 cycles Convg = 0.7444D-10 49 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51027 LenP2D= 106130. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008158 0.000347349 -0.000063429 2 16 -0.000282146 0.000810990 -0.000590662 3 16 0.000501339 -0.000909453 0.000696282 4 16 0.000183411 0.000977046 0.000564606 5 7 -0.000309023 0.000479438 0.000346749 6 7 -0.000338180 0.000351418 0.000530216 7 7 0.001407587 0.000330775 -0.000556199 8 6 -0.000146718 0.000430373 -0.000176473 9 6 0.000184530 0.000188888 -0.000068096 10 6 -0.000065544 -0.000256226 -0.000361315 11 6 0.000044015 -0.000173948 0.000061662 12 6 0.000002715 0.000146818 -0.000194269 13 6 -0.000229668 0.000299152 0.000565542 14 6 -0.000261835 0.000120659 0.000119370 15 6 -0.000462936 -0.000383432 -0.000042593 16 6 0.000445343 -0.000303248 0.000006961 17 1 -0.000052945 -0.000018524 -0.000063810 18 1 0.000038267 -0.000012911 -0.000030223 19 1 -0.000131848 -0.000075551 0.000090119 20 1 0.000056784 0.000010906 0.000209961 21 1 -0.000009013 0.000137852 -0.000047962 22 1 0.000157304 0.000049613 0.000072087 23 1 -0.000056060 0.000021681 -0.000026034 24 1 0.000003262 -0.000046590 0.000048928 25 1 0.000054913 -0.000010255 0.000021168 26 1 0.000094944 0.000057036 0.000073887 27 1 -0.000015137 -0.000026334 -0.000006826 28 1 -0.000003422 -0.000057025 0.000025892 29 1 0.000011160 0.000003695 -0.000009072 30 1 0.000027698 -0.000069400 0.000020870 31 1 0.000044249 0.000080854 -0.000006757 32 1 0.000029548 0.000011921 -0.000021853 33 1 0.000035847 -0.000071213 0.000014866 34 1 -0.000053281 -0.000141152 0.000086746 35 1 0.000192917 0.000095218 -0.000050898 36 1 -0.000074456 -0.000004469 0.000016789 37 1 0.000117140 -0.000013608 0.000135885 38 28 -0.001148918 -0.002378345 -0.001392115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378345 RMS 0.000402828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035100 RMS 0.000154965 Search for a local minimum. Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -7.14D-05 DEPred=-7.06D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 1.5485D+00 1.8339D-01 Trust test= 1.01D+00 RLast= 6.11D-02 DXMaxT set to 9.21D-01 ITU= 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00419 0.00595 0.00641 0.00643 0.00701 Eigenvalues --- 0.00730 0.00794 0.00940 0.01432 0.01747 Eigenvalues --- 0.01957 0.02147 0.02554 0.02927 0.03282 Eigenvalues --- 0.03816 0.04012 0.04043 0.04374 0.04537 Eigenvalues --- 0.04908 0.04971 0.05039 0.05194 0.05248 Eigenvalues --- 0.05471 0.05675 0.05964 0.06012 0.06032 Eigenvalues --- 0.06066 0.06116 0.06299 0.06680 0.06961 Eigenvalues --- 0.07386 0.07452 0.07573 0.07824 0.08061 Eigenvalues --- 0.08083 0.08134 0.08188 0.08404 0.08769 Eigenvalues --- 0.08865 0.09125 0.09479 0.09641 0.10044 Eigenvalues --- 0.10818 0.11523 0.11952 0.12621 0.12949 Eigenvalues --- 0.14248 0.15293 0.15936 0.15977 0.15980 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16087 Eigenvalues --- 0.16179 0.16573 0.17475 0.19271 0.21422 Eigenvalues --- 0.23356 0.27462 0.27622 0.28134 0.28161 Eigenvalues --- 0.28411 0.29073 0.29905 0.31666 0.32335 Eigenvalues --- 0.32525 0.32570 0.32650 0.32676 0.32745 Eigenvalues --- 0.32842 0.32870 0.32988 0.33025 0.33185 Eigenvalues --- 0.33203 0.33223 0.33261 0.33495 0.33501 Eigenvalues --- 0.33546 0.33557 0.33605 0.33656 0.33710 Eigenvalues --- 0.33822 0.33894 0.34307 0.34581 0.35188 Eigenvalues --- 0.35919 0.37796 0.87828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-6.22674079D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88836 -0.77365 -0.24104 0.12633 Iteration 1 RMS(Cart)= 0.00464213 RMS(Int)= 0.00007141 Iteration 2 RMS(Cart)= 0.00008597 RMS(Int)= 0.00003681 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88044 0.00003 -0.00017 0.00053 0.00034 3.88078 R2 4.18619 -0.00015 -0.00141 -0.00030 -0.00169 4.18450 R3 3.87482 -0.00104 -0.00218 -0.00208 -0.00425 3.87057 R4 3.89081 -0.00030 -0.00157 -0.00091 -0.00249 3.88832 R5 4.18208 0.00043 0.00515 0.00260 0.00777 4.18985 R6 2.81250 0.00041 -0.00052 0.00099 0.00047 2.81297 R7 2.82977 -0.00008 -0.00034 -0.00017 -0.00047 2.82930 R8 2.83529 0.00076 -0.00080 0.00239 0.00163 2.83692 R9 2.77517 0.00019 -0.00144 0.00102 -0.00043 2.77474 R10 2.76089 -0.00002 -0.00061 -0.00026 -0.00088 2.76001 R11 2.76194 -0.00001 0.00049 -0.00125 -0.00074 2.76121 R12 4.54669 0.00036 0.01107 0.00160 0.01263 4.55932 R13 2.84181 0.00025 0.00194 0.00051 0.00249 2.84429 R14 2.80774 -0.00013 0.00113 -0.00089 0.00023 2.80798 R15 2.81797 -0.00029 0.00218 -0.00239 -0.00022 2.81776 R16 3.92650 -0.00002 0.00496 -0.00596 -0.00105 3.92545 R17 2.09054 -0.00006 0.00017 -0.00014 0.00003 2.09057 R18 2.07975 0.00002 -0.00006 0.00016 0.00010 2.07985 R19 2.07041 0.00010 0.00023 -0.00015 0.00008 2.07049 R20 2.90085 0.00014 0.00047 0.00006 0.00052 2.90137 R21 2.08731 0.00000 -0.00012 -0.00002 -0.00014 2.08717 R22 2.09564 0.00008 0.00040 0.00018 0.00058 2.09622 R23 2.08130 0.00012 -0.00015 0.00043 0.00028 2.08158 R24 2.09340 -0.00002 0.00049 -0.00027 0.00022 2.09362 R25 2.10171 0.00006 0.00033 0.00007 0.00040 2.10211 R26 2.08328 -0.00003 0.00012 -0.00017 -0.00006 2.08322 R27 2.08264 -0.00013 -0.00066 0.00020 -0.00046 2.08218 R28 2.89428 -0.00006 0.00058 -0.00077 -0.00018 2.89411 R29 2.08708 0.00003 -0.00039 0.00034 -0.00004 2.08704 R30 2.10421 0.00004 0.00055 -0.00004 0.00052 2.10473 R31 2.07757 0.00001 -0.00044 0.00024 -0.00020 2.07738 R32 2.08404 0.00007 0.00020 0.00007 0.00027 2.08430 R33 2.07629 -0.00008 -0.00039 0.00004 -0.00035 2.07594 R34 2.07830 0.00001 -0.00006 0.00004 -0.00002 2.07828 R35 2.09068 0.00005 -0.00003 0.00011 0.00008 2.09076 R36 2.86437 0.00052 0.00045 0.00124 0.00173 2.86610 R37 2.08785 -0.00008 -0.00016 -0.00019 -0.00035 2.08750 R38 2.09577 0.00012 -0.00021 0.00043 0.00023 2.09600 R39 2.07425 -0.00003 -0.00023 -0.00008 -0.00031 2.07394 R40 2.08241 -0.00003 0.00036 -0.00021 0.00015 2.08257 A1 1.88347 0.00022 0.00207 0.00006 0.00220 1.88566 A2 1.69067 -0.00015 -0.00119 0.00140 0.00015 1.69082 A3 1.69049 0.00043 0.00186 0.00037 0.00220 1.69269 A4 1.90774 -0.00021 -0.00146 -0.00225 -0.00365 1.90409 A5 1.89138 -0.00007 -0.00251 0.00296 0.00044 1.89182 A6 1.86833 0.00041 0.00006 0.00127 0.00134 1.86967 A7 1.94189 -0.00017 -0.00125 -0.00124 -0.00247 1.93942 A8 1.95631 -0.00003 0.00095 0.00058 0.00153 1.95785 A9 2.01377 0.00003 0.00229 -0.00135 0.00094 2.01471 A10 1.84145 -0.00005 -0.00493 0.00342 -0.00152 1.83993 A11 1.96212 -0.00005 0.00210 -0.00146 0.00064 1.96276 A12 1.92742 0.00030 0.00190 0.00197 0.00388 1.93131 A13 1.74570 -0.00018 -0.00328 -0.00291 -0.00621 1.73949 A14 1.89505 0.00019 -0.00021 0.00145 0.00126 1.89631 A15 1.93975 0.00003 -0.00253 0.00317 0.00065 1.94039 A16 1.98257 -0.00029 -0.00273 -0.00121 -0.00397 1.97860 A17 1.86457 0.00001 -0.00016 0.00163 0.00147 1.86604 A18 2.03217 0.00001 0.00210 -0.00175 0.00036 2.03253 A19 1.74095 0.00006 0.00366 -0.00307 0.00055 1.74150 A20 1.91050 0.00012 -0.00008 0.00034 0.00026 1.91076 A21 1.89890 -0.00001 -0.00074 0.00037 -0.00036 1.89853 A22 1.92553 -0.00021 -0.00090 -0.00026 -0.00116 1.92437 A23 1.91427 -0.00004 -0.00009 -0.00047 -0.00056 1.91372 A24 1.90933 0.00008 0.00120 0.00014 0.00134 1.91067 A25 1.90526 0.00007 0.00059 -0.00013 0.00046 1.90571 A26 1.97183 -0.00016 0.00168 -0.00219 -0.00054 1.97129 A27 1.85179 0.00012 0.00169 0.00071 0.00241 1.85419 A28 1.91055 0.00006 -0.00141 0.00175 0.00035 1.91090 A29 1.91218 -0.00012 -0.00181 -0.00017 -0.00197 1.91021 A30 1.92560 0.00015 0.00078 0.00018 0.00096 1.92656 A31 1.88889 -0.00006 -0.00102 -0.00019 -0.00122 1.88767 A32 1.92687 0.00027 0.00102 0.00258 0.00360 1.93047 A33 1.92251 -0.00009 0.00305 -0.00122 0.00184 1.92434 A34 1.94211 -0.00002 -0.00080 -0.00039 -0.00118 1.94092 A35 1.94195 0.00001 -0.00215 0.00149 -0.00069 1.94125 A36 1.88511 -0.00022 -0.00065 -0.00189 -0.00250 1.88261 A37 1.84364 0.00003 -0.00067 -0.00074 -0.00142 1.84222 A38 1.95602 -0.00000 -0.00042 0.00060 0.00019 1.95620 A39 1.90355 -0.00003 0.00114 -0.00098 0.00016 1.90371 A40 1.90559 0.00004 0.00099 -0.00038 0.00061 1.90620 A41 1.90193 0.00000 -0.00071 0.00023 -0.00049 1.90144 A42 1.91282 -0.00003 -0.00063 0.00004 -0.00058 1.91224 A43 1.88248 0.00002 -0.00037 0.00048 0.00011 1.88259 A44 1.94394 0.00004 0.00290 -0.00121 0.00170 1.94564 A45 1.86306 0.00003 0.00007 0.00031 0.00036 1.86343 A46 1.97236 -0.00003 0.00104 -0.00051 0.00054 1.97289 A47 1.90389 0.00003 -0.00084 0.00095 0.00008 1.90397 A48 1.89484 -0.00007 -0.00190 0.00017 -0.00172 1.89312 A49 1.88375 -0.00001 -0.00141 0.00041 -0.00100 1.88274 A50 1.96145 0.00025 0.00290 0.00010 0.00299 1.96444 A51 1.90310 -0.00004 -0.00114 0.00085 -0.00030 1.90280 A52 1.90559 -0.00010 -0.00052 -0.00010 -0.00062 1.90497 A53 1.93281 -0.00014 -0.00067 0.00023 -0.00044 1.93237 A54 1.90575 -0.00002 0.00000 -0.00123 -0.00122 1.90453 A55 1.85176 0.00003 -0.00078 0.00014 -0.00064 1.85112 A56 1.91171 -0.00007 0.00040 -0.00109 -0.00070 1.91102 A57 1.90949 0.00000 0.00074 -0.00056 0.00018 1.90967 A58 1.91184 0.00004 -0.00145 0.00126 -0.00019 1.91165 A59 1.90934 0.00003 0.00043 -0.00005 0.00038 1.90972 A60 1.90487 -0.00000 -0.00053 0.00033 -0.00020 1.90467 A61 1.91654 -0.00000 0.00041 0.00011 0.00053 1.91706 A62 1.92849 0.00006 0.00104 -0.00101 0.00002 1.92851 A63 1.86162 -0.00008 -0.00177 0.00017 -0.00160 1.86003 A64 1.92609 0.00007 0.00214 -0.00043 0.00172 1.92781 A65 1.91796 0.00005 0.00223 -0.00025 0.00197 1.91993 A66 1.93521 -0.00010 -0.00372 0.00146 -0.00225 1.93296 A67 1.89272 0.00001 0.00018 0.00001 0.00020 1.89291 A68 1.91134 0.00027 -0.00558 0.00778 0.00222 1.91356 A69 1.91322 -0.00008 -0.00023 -0.00139 -0.00163 1.91159 A70 1.91978 -0.00010 0.00344 -0.00264 0.00079 1.92057 A71 1.95027 -0.00009 0.00155 -0.00214 -0.00059 1.94968 A72 1.91191 -0.00001 0.00221 -0.00136 0.00084 1.91275 A73 1.85670 -0.00000 -0.00112 -0.00062 -0.00173 1.85497 A74 1.62191 -0.00014 -0.00107 0.00111 -0.00006 1.62185 A75 1.75263 0.00035 0.00093 0.00262 0.00353 1.75616 A76 1.57300 0.00021 0.00031 0.00125 0.00145 1.57444 A77 1.82325 -0.00009 -0.00537 -0.00166 -0.00678 1.81647 A78 3.03703 -0.00014 0.00399 -0.00126 0.00260 3.03963 A79 1.39646 0.00017 0.00132 0.00109 0.00247 1.39893 D1 0.90243 -0.00011 -0.00084 -0.00446 -0.00521 0.89722 D2 -0.38274 0.00005 0.00079 0.00629 0.00701 -0.37572 D3 1.45492 -0.00003 -0.00479 0.00510 0.00043 1.45536 D4 2.84884 0.00017 -0.00338 0.00636 0.00311 2.85195 D5 -1.00186 0.00006 -0.00002 -0.00072 -0.00076 -1.00262 D6 0.82055 0.00001 0.00096 0.00376 0.00474 0.82529 D7 -0.27110 0.00014 -0.00064 -0.00558 -0.00617 -0.27728 D8 -2.04345 -0.00018 -0.00077 -0.00843 -0.00911 -2.05256 D9 1.83325 0.00010 0.01165 0.01347 0.02514 1.85838 D10 1.11411 -0.00001 0.00236 -0.00200 0.00037 1.11448 D11 -3.07745 -0.00000 0.00177 -0.00214 -0.00037 -3.07782 D12 -0.98783 -0.00005 0.00149 -0.00223 -0.00073 -0.98855 D13 -0.98199 -0.00001 0.00519 -0.00287 0.00232 -0.97967 D14 1.10963 0.00000 0.00460 -0.00301 0.00158 1.11121 D15 -3.08393 -0.00005 0.00432 -0.00310 0.00122 -3.08271 D16 3.12379 -0.00026 -0.00187 -0.00272 -0.00458 3.11921 D17 1.02840 -0.00010 -0.00171 -0.00171 -0.00342 1.02498 D18 -1.00612 -0.00013 -0.00073 -0.00274 -0.00346 -1.00958 D19 -1.10985 0.00010 -0.00405 -0.00008 -0.00411 -1.11396 D20 3.07794 0.00026 -0.00389 0.00094 -0.00295 3.07499 D21 1.04343 0.00023 -0.00291 -0.00009 -0.00299 1.04043 D22 -1.86759 0.00003 -0.00052 0.00231 0.00180 -1.86579 D23 2.27016 0.00002 0.00135 0.00079 0.00214 2.27230 D24 0.23447 0.00013 0.00085 0.00389 0.00474 0.23921 D25 2.35211 -0.00004 0.00318 -0.00135 0.00184 2.35395 D26 0.20667 -0.00006 0.00505 -0.00287 0.00219 0.20886 D27 -1.82901 0.00005 0.00455 0.00023 0.00478 -1.82423 D28 -1.72414 0.00004 -0.00310 0.00199 -0.00114 -1.72529 D29 2.40746 -0.00010 -0.00316 -0.00083 -0.00401 2.40346 D30 0.36887 -0.00007 -0.00374 0.00107 -0.00268 0.36619 D31 2.28312 0.00011 -0.00921 0.00481 -0.00445 2.27867 D32 0.13154 -0.00003 -0.00927 0.00199 -0.00731 0.12423 D33 -1.90705 0.00000 -0.00985 0.00389 -0.00598 -1.91303 D34 0.37442 0.00035 -0.00338 0.00687 0.00347 0.37789 D35 -1.77716 0.00021 -0.00344 0.00405 0.00061 -1.77655 D36 2.46743 0.00024 -0.00402 0.00595 0.00194 2.46937 D37 -1.18936 0.00003 -0.00787 0.00250 -0.00536 -1.19472 D38 0.91816 0.00002 -0.00826 0.00251 -0.00575 0.91241 D39 2.97119 0.00005 -0.00749 0.00231 -0.00517 2.96602 D40 1.11276 0.00000 -0.00181 -0.00022 -0.00203 1.11073 D41 -3.06291 -0.00001 -0.00221 -0.00021 -0.00241 -3.06532 D42 -1.00987 0.00002 -0.00144 -0.00041 -0.00184 -1.01171 D43 3.04605 -0.00007 -0.00354 -0.00342 -0.00697 3.03908 D44 -1.12963 -0.00009 -0.00394 -0.00341 -0.00735 -1.13698 D45 0.92341 -0.00006 -0.00317 -0.00360 -0.00678 0.91663 D46 -1.12597 0.00013 0.00555 0.00161 0.00715 -1.11882 D47 3.08066 0.00005 0.00492 0.00094 0.00587 3.08653 D48 1.01256 0.00005 0.00600 0.00054 0.00656 1.01913 D49 2.88409 0.00020 -0.00001 0.00346 0.00341 2.88750 D50 0.80753 0.00011 -0.00065 0.00279 0.00213 0.80966 D51 -1.26056 0.00012 0.00044 0.00239 0.00282 -1.25774 D52 0.83932 -0.00003 -0.00125 0.00338 0.00210 0.84141 D53 -1.23724 -0.00011 -0.00189 0.00272 0.00082 -1.23642 D54 2.97785 -0.00011 -0.00080 0.00232 0.00151 2.97936 D55 -3.14087 0.00007 0.00041 -0.00304 -0.00265 3.13967 D56 -1.46883 -0.00001 -0.00151 -0.00149 -0.00318 -1.47200 D57 1.60163 -0.00012 0.00001 -0.00406 -0.00398 1.59766 D58 -1.02344 0.00016 -0.00039 0.00081 0.00042 -1.02302 D59 0.64861 0.00009 -0.00231 0.00236 -0.00011 0.64850 D60 -2.56412 -0.00003 -0.00078 -0.00021 -0.00091 -2.56503 D61 1.04706 0.00013 0.00109 -0.00156 -0.00052 1.04653 D62 2.71910 0.00006 -0.00084 -0.00002 -0.00106 2.71805 D63 -0.49362 -0.00006 0.00069 -0.00259 -0.00185 -0.49548 D64 -1.90694 -0.00003 -0.00219 0.00371 0.00150 -1.90544 D65 2.22632 0.00001 -0.00250 0.00273 0.00023 2.22655 D66 0.21033 0.00005 -0.00064 0.00215 0.00150 0.21183 D67 2.33029 -0.00017 -0.00042 -0.00098 -0.00144 2.32885 D68 0.18036 -0.00013 -0.00073 -0.00196 -0.00271 0.17765 D69 -1.83563 -0.00010 0.00112 -0.00254 -0.00144 -1.83707 D70 0.38373 -0.00009 -0.00177 0.00157 -0.00019 0.38354 D71 -1.76620 -0.00005 -0.00208 0.00059 -0.00146 -1.76766 D72 2.50100 -0.00001 -0.00023 0.00001 -0.00020 2.50080 D73 0.94740 -0.00011 0.00041 0.00046 0.00088 0.94828 D74 3.04017 -0.00011 0.00163 -0.00061 0.00103 3.04120 D75 -1.14134 -0.00008 0.00170 -0.00004 0.00166 -1.13967 D76 3.04085 0.00004 -0.00277 0.00593 0.00316 3.04401 D77 -1.14957 0.00004 -0.00154 0.00485 0.00331 -1.14626 D78 0.95210 0.00006 -0.00147 0.00542 0.00395 0.95605 D79 -1.31613 0.00011 0.00267 0.00231 0.00497 -1.31116 D80 0.77664 0.00011 0.00389 0.00124 0.00512 0.78176 D81 2.87831 0.00014 0.00396 0.00181 0.00576 2.88407 D82 -1.15227 0.00016 -0.00182 0.00488 0.00307 -1.14920 D83 3.04687 0.00012 -0.00402 0.00564 0.00164 3.04851 D84 0.99434 0.00012 -0.00436 0.00575 0.00141 0.99575 D85 3.06646 -0.00009 -0.00009 0.00041 0.00030 3.06677 D86 0.98242 -0.00013 -0.00228 0.00116 -0.00113 0.98129 D87 -1.07011 -0.00013 -0.00262 0.00127 -0.00136 -1.07147 D88 0.94425 -0.00013 -0.00404 0.00314 -0.00093 0.94332 D89 -1.13980 -0.00017 -0.00624 0.00390 -0.00236 -1.14216 D90 3.09086 -0.00017 -0.00657 0.00401 -0.00259 3.08827 D91 -1.69236 -0.00021 0.00010 -0.00179 -0.00173 -1.69409 D92 2.48427 -0.00016 -0.01199 -0.02084 -0.03288 2.45139 D93 0.06271 0.00011 0.00094 0.00061 0.00152 0.06423 D94 0.52870 -0.00019 -0.00086 -0.00247 -0.00336 0.52534 D95 -1.57786 -0.00014 -0.01296 -0.02152 -0.03451 -1.61237 D96 2.28376 0.00012 -0.00003 -0.00007 -0.00011 2.28366 D97 2.52582 -0.00015 0.00208 -0.00318 -0.00111 2.52472 D98 0.41927 -0.00010 -0.01002 -0.02223 -0.03226 0.38701 D99 -2.00230 0.00017 0.00292 -0.00077 0.00215 -2.00015 D100 -0.89569 0.00009 -0.00232 0.00403 0.00172 -0.89398 D101 1.24455 0.00017 0.00081 0.00532 0.00611 1.25066 D102 -3.02270 0.00009 -0.00155 0.00413 0.00257 -3.02014 D103 1.16473 0.00006 -0.00037 0.00343 0.00307 1.16781 D104 -2.97821 0.00015 0.00276 0.00472 0.00747 -2.97074 D105 -0.96228 0.00006 0.00040 0.00353 0.00393 -0.95835 D106 -3.04063 0.00000 -0.00227 0.00319 0.00094 -3.03969 D107 -0.90038 0.00009 0.00086 0.00448 0.00533 -0.89505 D108 1.11555 0.00000 -0.00150 0.00330 0.00179 1.11734 D109 -0.89487 -0.00008 -0.00061 -0.00488 -0.00546 -0.90033 D110 1.23832 -0.00006 -0.00051 -0.00354 -0.00405 1.23427 D111 -3.01204 -0.00011 -0.00185 -0.00396 -0.00581 -3.01785 D112 1.15715 0.00000 0.00067 -0.00463 -0.00395 1.15319 D113 -2.99285 0.00003 0.00076 -0.00330 -0.00254 -2.99539 D114 -0.96003 -0.00002 -0.00057 -0.00372 -0.00430 -0.96432 D115 -3.07739 -0.00002 -0.00257 -0.00351 -0.00608 -3.08347 D116 -0.94420 -0.00000 -0.00248 -0.00218 -0.00466 -0.94887 D117 1.08862 -0.00005 -0.00381 -0.00260 -0.00642 1.08220 D118 -0.88247 -0.00003 0.00473 -0.00365 0.00108 -0.88139 D119 1.24083 -0.00000 0.00163 -0.00148 0.00015 1.24099 D120 -2.98932 -0.00006 0.00259 -0.00441 -0.00181 -2.99113 D121 1.16719 -0.00006 0.00454 -0.00420 0.00034 1.16753 D122 -2.99269 -0.00004 0.00144 -0.00203 -0.00059 -2.99328 D123 -0.93965 -0.00010 0.00240 -0.00495 -0.00256 -0.94221 D124 -3.02376 -0.00008 0.00384 -0.00341 0.00043 -3.02334 D125 -0.90046 -0.00006 0.00074 -0.00124 -0.00050 -0.90096 D126 1.15257 -0.00012 0.00170 -0.00417 -0.00247 1.15011 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.028827 0.001800 NO RMS Displacement 0.004724 0.001200 NO Predicted change in Energy=-3.109022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.390634 -1.507733 -0.652394 2 16 0 -3.131252 -0.853991 0.219520 3 16 0 -3.238347 0.940481 -0.762109 4 16 0 -1.410616 1.666262 -0.156791 5 7 0 1.638443 1.489704 -0.327861 6 7 0 0.932044 -0.350176 1.788687 7 7 0 1.633590 -1.268658 -0.873270 8 6 0 1.422914 2.727023 -1.126855 9 6 0 1.766195 1.874330 1.113440 10 6 0 1.961566 0.666062 2.040358 11 6 0 -0.160482 -0.279317 2.755397 12 6 0 1.426898 -1.712603 1.604509 13 6 0 2.303337 -1.826548 0.353770 14 6 0 1.270919 -2.396008 -1.770768 15 6 0 2.560188 -0.385800 -1.638341 16 6 0 2.900940 0.852522 -0.831647 17 1 0 2.314260 3.377435 -1.047335 18 1 0 1.262520 2.446003 -2.178828 19 1 0 0.542882 3.266944 -0.760126 20 1 0 0.828172 2.393516 1.378844 21 1 0 2.603851 2.591774 1.232122 22 1 0 2.965746 0.229542 1.920249 23 1 0 1.918791 1.029472 3.086083 24 1 0 0.163589 -0.581821 3.775631 25 1 0 -0.541942 0.754298 2.792815 26 1 0 -0.983357 -0.931404 2.421161 27 1 0 0.540287 -2.360090 1.484487 28 1 0 2.007955 -2.087073 2.477801 29 1 0 3.263187 -1.311977 0.503329 30 1 0 2.549664 -2.887624 0.180636 31 1 0 0.667288 -3.126935 -1.215642 32 1 0 0.689610 -2.013040 -2.622194 33 1 0 2.191635 -2.888885 -2.136059 34 1 0 2.030007 -0.099578 -2.564222 35 1 0 3.480408 -0.938635 -1.917250 36 1 0 3.556574 0.616885 0.016341 37 1 0 3.456843 1.563889 -1.463657 38 28 0 0.125143 0.092662 -0.441529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.053622 0.000000 3 S 3.069174 2.048217 0.000000 4 S 3.212517 3.074715 2.057612 0.000000 5 N 4.273787 5.342520 4.926793 3.058954 0.000000 6 N 3.562815 4.384803 5.056137 3.652255 2.892047 7 N 3.041689 4.906104 5.350553 4.288856 2.811771 8 C 5.106302 5.947841 5.005210 3.177284 1.488557 9 C 4.951978 5.676955 5.425421 3.427668 1.497200 10 C 4.818044 5.618079 5.913394 4.147226 2.528094 11 C 3.825613 3.947961 4.830528 3.718730 3.983973 12 C 3.615809 4.840676 5.865513 4.750831 3.746141 13 C 3.841801 5.522558 6.293798 5.123850 3.450251 14 C 3.020539 5.071308 5.699388 5.128117 4.161227 15 C 4.223721 6.005276 6.012471 4.708846 2.466675 16 C 4.901076 6.356452 6.140311 4.439271 1.501233 17 H 6.143866 7.011669 6.070548 4.194745 2.130235 18 H 5.000125 5.995604 4.952927 3.441262 2.117051 19 H 5.152440 5.607234 4.439609 2.596604 2.132062 20 H 4.926334 5.250464 4.819913 2.810560 2.094340 21 H 6.026050 6.766836 6.390228 4.347597 2.140122 22 H 5.349268 6.421831 6.796414 5.052802 2.898921 23 H 5.600529 6.104716 6.435260 4.691129 3.456216 24 H 4.783339 4.855510 5.872108 4.795409 4.827532 25 H 4.207912 3.989106 4.465730 3.207249 3.877308 26 H 3.153533 3.076795 4.326908 3.684597 4.504744 27 H 3.003536 4.165174 5.497185 4.765641 4.394481 28 H 4.656626 5.747327 6.869264 5.719723 4.560879 29 H 4.799174 6.417099 6.996060 5.581228 3.343664 30 H 4.257228 6.034068 7.003158 6.044465 4.499988 31 H 2.678453 4.653479 5.657168 5.330440 4.800484 32 H 2.909100 4.900787 5.254716 4.901675 4.293420 33 H 4.116005 6.166253 6.785019 6.135396 4.769449 34 H 4.163985 5.912440 5.664352 4.555415 2.771363 35 H 5.064660 6.948884 7.071569 5.814364 3.437416 36 H 5.425503 6.850677 6.847018 5.079778 2.135303 37 H 5.795777 7.216801 6.760649 5.040886 2.145254 38 Ni 2.214341 3.455032 3.483479 2.217171 2.062698 6 7 8 9 10 6 N 0.000000 7 N 2.902033 0.000000 8 C 4.267375 4.009259 0.000000 9 C 2.469857 3.720615 2.421539 0.000000 10 C 1.468330 3.512825 3.816929 1.535337 0.000000 11 C 1.460535 4.167099 5.159176 3.323598 2.430661 12 C 1.461167 2.525707 5.212547 3.636256 2.476667 13 C 2.473683 1.505134 4.868511 3.816034 3.028942 14 C 4.119465 1.485917 5.165576 5.176846 4.937403 15 C 3.794291 1.491092 3.353308 3.648412 3.872671 16 C 3.491301 2.471299 2.405299 2.472873 3.027475 17 H 4.883506 4.698914 1.106281 2.688615 4.124292 18 H 4.865081 3.954856 1.100612 3.379279 4.632320 19 H 4.442010 4.666277 1.095656 2.635549 4.076759 20 H 2.776078 4.374042 2.596820 1.104482 2.169397 21 H 3.429252 4.503002 2.641530 1.109270 2.184981 22 H 2.118802 3.438458 4.231145 2.189792 1.101523 23 H 2.135494 4.586854 4.569072 2.151370 1.107898 24 H 2.142925 4.923915 6.047208 3.960844 2.793047 25 H 2.097801 4.718630 4.807922 3.066312 2.615632 26 H 2.099193 4.220833 5.635836 4.140328 3.371867 27 H 2.070210 2.818786 5.785919 4.423894 3.389192 28 H 2.156217 3.469817 6.042461 4.196742 2.788057 29 H 2.830448 2.133657 4.728386 3.572923 2.822997 30 H 3.411915 2.137980 5.873956 4.915297 4.053777 31 H 4.099571 2.122298 5.903192 5.625378 5.163673 32 H 4.720145 2.122248 5.024139 5.497785 5.525835 33 H 4.840997 2.128658 5.757417 5.781735 5.489357 34 H 4.496236 2.093612 3.228662 4.182237 4.668302 35 H 4.535903 2.146985 4.277272 4.476202 4.532615 36 H 3.311280 2.836292 3.211243 2.447499 2.577424 37 H 4.540484 3.419960 2.367104 3.097756 3.914085 38 Ni 2.412688 2.077260 3.015583 2.878423 3.140223 11 12 13 14 15 11 C 0.000000 12 C 2.428709 0.000000 13 C 3.772550 1.531495 0.000000 14 C 5.197639 3.447298 2.429781 0.000000 15 C 5.168976 3.682503 2.471888 2.391796 0.000000 16 C 4.849768 3.832430 2.989943 3.753913 1.516676 17 H 5.827260 5.807596 5.389309 5.911393 3.817290 18 H 5.813680 5.624470 5.074647 4.859182 3.161515 19 H 5.042776 5.582909 5.503056 5.798315 4.264191 20 H 3.164865 4.155672 4.586483 5.749402 4.452851 21 H 4.266740 4.477896 4.514795 5.972606 4.136110 22 H 3.275623 2.497933 2.668361 4.836276 3.634100 23 H 2.479044 3.155313 3.971179 5.978517 4.973386 24 H 1.112389 2.754703 4.223388 5.939697 5.923952 25 H 1.102394 3.372537 4.550310 5.834139 5.527945 26 H 1.101842 2.662053 3.984689 4.979869 5.416083 27 H 2.536908 1.104411 2.161373 3.336435 4.210686 28 H 2.836752 1.113775 2.160239 4.323078 4.487974 29 H 4.226075 2.178315 1.099301 3.211818 2.436957 30 H 4.558239 2.160715 1.102966 2.384293 3.093204 31 H 4.956136 3.245088 2.613564 1.098540 3.357912 32 H 5.713749 4.301032 3.390465 1.099778 2.667385 33 H 6.022345 3.995036 2.709296 1.106383 2.578564 34 H 5.755770 4.510422 3.401736 2.545461 1.104659 35 H 5.960236 4.149544 2.707659 2.650893 1.109154 36 H 4.703415 3.533315 2.766736 4.182763 2.176266 37 H 5.855156 4.926430 4.016052 4.533581 2.153088 38 Ni 3.231143 3.023214 3.010049 3.045186 2.755128 16 17 18 19 20 16 C 0.000000 17 H 2.601135 0.000000 18 H 2.653018 1.803885 0.000000 19 H 3.375647 1.797909 1.790123 0.000000 20 H 3.399603 3.010466 3.584473 2.327973 0.000000 21 H 2.715217 2.428385 3.668106 2.944911 1.792727 22 H 2.822275 4.374954 4.961463 4.720221 3.089519 23 H 4.042838 4.770165 5.491497 4.657546 2.442280 24 H 5.547742 6.600160 6.769856 5.960700 3.878001 25 H 4.999981 5.457609 5.552944 4.484822 2.561945 26 H 5.371305 6.439786 6.132759 5.484170 3.927233 27 H 4.610644 6.517385 6.086052 6.058202 4.763487 28 H 4.515649 6.510089 6.541303 6.426205 4.761856 29 H 2.568743 5.029474 5.031804 5.473838 4.519570 30 H 3.890604 6.388606 5.972553 6.541476 5.682401 31 H 4.579600 6.711757 5.686797 6.411292 6.101854 32 H 4.038253 5.846100 4.517506 5.600630 5.953590 33 H 4.025262 6.361378 5.415359 6.519648 6.489787 34 H 2.160287 3.804125 2.686550 4.098753 4.817437 35 H 2.173146 4.554681 4.055025 5.258792 5.385335 36 H 1.097480 3.208643 3.664304 4.087549 3.529450 37 H 1.102046 2.183522 2.470759 3.447683 3.959546 38 Ni 2.904244 3.993616 3.138478 3.217464 3.016942 21 22 23 24 25 21 H 0.000000 22 H 2.486891 0.000000 23 H 2.519378 1.759310 0.000000 24 H 4.742998 3.457288 2.480419 0.000000 25 H 3.963344 3.652481 2.493379 1.802475 0.000000 26 H 5.166688 4.146580 3.565056 1.808945 1.781731 27 H 5.370563 3.574764 3.994311 2.924634 3.547162 28 H 4.878362 2.568060 3.176604 2.711427 3.830744 29 H 4.025561 2.114809 3.736363 4.566027 4.897984 30 H 5.579638 3.593898 4.917648 4.892246 5.444731 31 H 6.515018 5.136406 6.111205 5.625311 5.709110 32 H 6.302728 5.553716 6.584238 6.577024 6.204611 33 H 6.446099 5.174696 6.534427 6.662102 6.711112 34 H 4.688807 4.592865 5.763079 6.626448 6.003488 35 H 4.811517 4.044245 5.598700 6.598296 6.421062 36 H 2.507188 2.030759 3.503695 5.203990 4.952326 37 H 3.008549 3.670487 4.832322 6.549789 5.896038 38 Ni 3.897520 3.696723 4.066797 4.270930 3.368048 26 27 28 29 30 26 H 0.000000 27 H 2.289103 0.000000 28 H 3.207293 1.793115 0.000000 29 H 4.675046 3.078214 2.464736 0.000000 30 H 4.618332 2.452736 2.492247 1.759519 0.000000 31 H 4.557557 2.809783 4.064508 3.603835 2.355887 32 H 5.422562 4.124024 5.268156 4.108976 3.475710 33 H 5.889020 4.014341 4.686614 3.255953 2.344198 34 H 5.884415 4.870444 5.419651 3.521437 3.946833 35 H 6.224714 4.715577 4.775301 2.458816 3.010974 36 H 5.365756 4.485067 3.970944 2.010906 3.649992 37 H 6.405753 5.709243 5.564520 3.489576 4.831421 38 Ni 3.236121 3.146089 4.101063 3.565543 3.891979 31 32 33 34 35 31 H 0.000000 32 H 1.794338 0.000000 33 H 1.796516 1.805412 0.000000 34 H 3.583372 2.336955 2.826602 0.000000 35 H 3.632431 3.072433 2.347826 1.796177 0.000000 36 H 4.886916 4.700836 4.334318 3.082699 2.482785 37 H 5.463237 4.668426 4.677613 2.452392 2.543409 38 Ni 3.355440 3.083489 4.003929 2.858547 3.807773 36 37 38 36 H 0.000000 37 H 1.759873 0.000000 38 Ni 3.501311 3.782787 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.471643 -1.542229 -0.522306 2 16 0 -3.174899 -0.915052 0.438387 3 16 0 -3.362497 0.875255 -0.538751 4 16 0 -1.517835 1.632106 -0.030650 5 7 0 1.520634 1.504953 -0.360404 6 7 0 0.955910 -0.341520 1.792631 7 7 0 1.532608 -1.254322 -0.901066 8 6 0 1.243437 2.736818 -1.148739 9 6 0 1.717074 1.894802 1.071740 10 6 0 1.980341 0.691939 1.988838 11 6 0 -0.085712 -0.286360 2.814954 12 6 0 1.462776 -1.696094 1.584725 13 6 0 2.274523 -1.798489 0.290098 14 6 0 1.142161 -2.389424 -1.776877 15 6 0 2.403416 -0.358155 -1.714660 16 6 0 2.765418 0.887346 -0.928536 17 1 0 2.126923 3.401865 -1.116739 18 1 0 1.033014 2.450889 -2.190523 19 1 0 0.374993 3.263116 -0.737307 20 1 0 0.785779 2.399198 1.385040 21 1 0 2.547893 2.626082 1.145561 22 1 0 2.983916 0.271600 1.817070 23 1 0 1.986220 1.056917 3.034875 24 1 0 0.296064 -0.581276 3.817292 25 1 0 -0.481614 0.740972 2.870828 26 1 0 -0.914090 -0.952528 2.525013 27 1 0 0.581857 -2.358228 1.512027 28 1 0 2.094668 -2.059097 2.427005 29 1 0 3.232294 -1.267993 0.388651 30 1 0 2.528865 -2.855784 0.105785 31 1 0 0.580390 -3.128874 -1.190006 32 1 0 0.511018 -2.017880 -2.597318 33 1 0 2.050532 -2.868017 -2.189060 34 1 0 1.821027 -0.082675 -2.611993 35 1 0 3.316781 -0.896516 -2.040472 36 1 0 3.468177 0.664318 -0.115609 37 1 0 3.275841 1.606289 -1.589668 38 28 0 0.026598 0.083153 -0.393026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4529108 0.2771827 0.2515451 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2699.7779279814 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51018 LenP2D= 106093. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.91D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.003534 -0.000745 0.000401 Ang= 0.42 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18213888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1585 1245. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2154 1045. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=2.92D-05 Max=3.98D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.97D-05 Max=2.13D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.58D-05 Max=9.24D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.42D-05 Max=2.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.31D-05 Max=9.87D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.55D-06 Max=8.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.59D-06 Max=5.48D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.03D-06 Max=9.92D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.54D-06 Max=7.32D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.14D-07 Max=3.75D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.38D-07 Max=1.60D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.70D-07 Max=9.82D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.18D-08 Max=5.23D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.78D-08 Max=4.68D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.27D-08 Max=3.56D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.54D-08 Max=1.20D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.25D-08 Max=6.34D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.40D-09 Max=3.95D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.81D-09 Max=1.62D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 18 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -5.20D-05 DF= 0.00D+00 DXR= 5.20D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.24D-08 Max=1.01D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-07 Max=1.10D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.13D-07 Max=1.05D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.41D-08 Max=1.49D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.87D-08 Max=2.34D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.07D-08 Max=2.22D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-08 Max=7.62D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.57D-09 Max=4.12D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.36D-09 Max=2.64D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.90D-09 Max=1.77D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.21D-10 Max=5.61D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.67D-10 Max=3.61D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.67D-10 Max=2.05D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.46D-10 Max=5.68D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.96D-11 Max=5.19D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.75D-11 Max=3.74D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.93D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.61D-11 Max=8.05D-10 NDo= 1 Linear equations converged to 1.070D-10 1.070D-09 after 17 iterations. Error on total polarization charges = 0.02138 SCF Done: E(RMN15L) = -3620.52704541 a.u. after 5 cycles Convg = 0.7380D-10 45 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51018 LenP2D= 106093. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000218121 0.000068008 -0.000249044 2 16 -0.000182852 0.000516717 -0.000136758 3 16 0.000024431 -0.000403871 0.000294058 4 16 0.000796282 0.000399459 0.000656026 5 7 0.000063372 0.000018515 -0.000055979 6 7 -0.000173502 0.000688164 -0.000226758 7 7 0.001217721 0.000474107 0.000417403 8 6 0.000001475 0.000105529 -0.000200825 9 6 -0.000252273 -0.000118458 -0.000078032 10 6 0.000328678 -0.000050182 0.000362832 11 6 0.000153936 0.000000193 0.000314375 12 6 0.000084532 0.000047357 -0.000255127 13 6 -0.000244385 0.000074912 -0.000010436 14 6 0.000052065 0.000209559 0.000335000 15 6 -0.000421798 -0.000003397 0.000297751 16 6 0.000103004 -0.000205806 -0.000100676 17 1 -0.000089131 0.000013195 0.000016463 18 1 0.000001891 0.000016172 -0.000007059 19 1 -0.000024759 -0.000006588 -0.000007346 20 1 -0.000146922 0.000046523 -0.000076518 21 1 -0.000097681 -0.000112677 -0.000036222 22 1 -0.000009433 -0.000112178 0.000036112 23 1 -0.000017791 -0.000046270 -0.000017016 24 1 -0.000019622 -0.000019596 -0.000022174 25 1 0.000039128 -0.000010768 -0.000016253 26 1 -0.000061324 -0.000076930 -0.000117362 27 1 -0.000077438 -0.000015129 -0.000028127 28 1 -0.000007955 0.000041187 -0.000008748 29 1 0.000021328 0.000042531 -0.000079222 30 1 -0.000030953 -0.000025824 -0.000032679 31 1 -0.000016574 -0.000018776 0.000010676 32 1 0.000033113 0.000023381 0.000011207 33 1 0.000009358 -0.000011466 -0.000031779 34 1 0.000027572 0.000085230 -0.000011417 35 1 0.000041700 -0.000045624 -0.000025611 36 1 -0.000008136 -0.000164605 0.000041016 37 1 -0.000072355 0.000019383 -0.000003307 38 28 -0.001262823 -0.001441976 -0.000958445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441976 RMS 0.000299852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537907 RMS 0.000105616 Search for a local minimum. Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -4.17D-05 DEPred=-3.11D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 1.5485D+00 2.3350D-01 Trust test= 1.34D+00 RLast= 7.78D-02 DXMaxT set to 9.21D-01 ITU= 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00250 0.00600 0.00638 0.00643 0.00697 Eigenvalues --- 0.00730 0.00834 0.00954 0.01465 0.01656 Eigenvalues --- 0.01966 0.02165 0.02462 0.02934 0.03338 Eigenvalues --- 0.03827 0.03947 0.04074 0.04350 0.04540 Eigenvalues --- 0.04871 0.04917 0.05019 0.05194 0.05323 Eigenvalues --- 0.05470 0.05674 0.05882 0.06014 0.06035 Eigenvalues --- 0.06070 0.06082 0.06389 0.06686 0.07039 Eigenvalues --- 0.07413 0.07483 0.07579 0.07866 0.08108 Eigenvalues --- 0.08116 0.08146 0.08234 0.08432 0.08809 Eigenvalues --- 0.09097 0.09263 0.09502 0.09785 0.10133 Eigenvalues --- 0.10942 0.11553 0.11965 0.12634 0.12991 Eigenvalues --- 0.14383 0.15195 0.15918 0.15975 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16022 0.16109 Eigenvalues --- 0.16250 0.16907 0.17796 0.19958 0.21420 Eigenvalues --- 0.23561 0.27184 0.27519 0.28156 0.28273 Eigenvalues --- 0.28466 0.28760 0.30203 0.31521 0.32485 Eigenvalues --- 0.32572 0.32637 0.32676 0.32741 0.32783 Eigenvalues --- 0.32851 0.32877 0.33020 0.33093 0.33184 Eigenvalues --- 0.33204 0.33223 0.33274 0.33495 0.33507 Eigenvalues --- 0.33557 0.33587 0.33631 0.33690 0.33745 Eigenvalues --- 0.33840 0.33906 0.34407 0.34623 0.35197 Eigenvalues --- 0.37212 0.37922 0.87871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-4.07862367D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72204 -0.30643 -0.34009 -0.21224 0.13671 Iteration 1 RMS(Cart)= 0.00352094 RMS(Int)= 0.00007529 Iteration 2 RMS(Cart)= 0.00008688 RMS(Int)= 0.00004888 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88078 0.00023 0.00020 0.00056 0.00074 3.88152 R2 4.18450 -0.00012 -0.00104 -0.00278 -0.00380 4.18070 R3 3.87057 -0.00050 -0.00444 0.00076 -0.00367 3.86690 R4 3.88832 -0.00005 -0.00245 0.00081 -0.00166 3.88667 R5 4.18985 -0.00017 0.00893 -0.00665 0.00229 4.19214 R6 2.81297 0.00023 0.00014 0.00051 0.00065 2.81362 R7 2.82930 0.00009 -0.00055 0.00052 0.00001 2.82931 R8 2.83692 0.00011 0.00082 -0.00030 0.00056 2.83748 R9 2.77474 -0.00029 -0.00090 -0.00011 -0.00104 2.77371 R10 2.76001 0.00002 -0.00069 0.00009 -0.00060 2.75941 R11 2.76121 0.00003 0.00008 -0.00055 -0.00043 2.76078 R12 4.55932 -0.00034 0.01192 -0.00564 0.00622 4.56554 R13 2.84429 -0.00030 0.00257 -0.00212 0.00048 2.84477 R14 2.80798 -0.00037 0.00064 -0.00130 -0.00066 2.80732 R15 2.81776 -0.00046 0.00076 -0.00169 -0.00094 2.81682 R16 3.92545 -0.00011 0.00446 -0.00497 -0.00056 3.92490 R17 2.09057 -0.00006 0.00011 -0.00024 -0.00012 2.09044 R18 2.07985 0.00000 0.00004 0.00001 0.00004 2.07990 R19 2.07049 0.00001 0.00024 -0.00030 -0.00005 2.07044 R20 2.90137 0.00014 0.00071 0.00026 0.00096 2.90232 R21 2.08717 0.00013 -0.00009 0.00025 0.00016 2.08733 R22 2.09622 -0.00015 0.00058 -0.00060 -0.00002 2.09619 R23 2.08158 0.00003 0.00018 -0.00008 0.00010 2.08168 R24 2.09362 -0.00003 0.00037 -0.00024 0.00013 2.09376 R25 2.10211 -0.00002 0.00043 -0.00022 0.00021 2.10232 R26 2.08322 -0.00002 0.00001 -0.00007 -0.00006 2.08316 R27 2.08218 0.00013 -0.00073 0.00079 0.00006 2.08224 R28 2.89411 -0.00004 0.00018 -0.00066 -0.00047 2.89363 R29 2.08704 0.00008 -0.00023 0.00037 0.00014 2.08717 R30 2.10473 -0.00003 0.00059 -0.00029 0.00031 2.10504 R31 2.07738 0.00003 -0.00037 0.00028 -0.00008 2.07730 R32 2.08430 0.00002 0.00033 -0.00012 0.00020 2.08451 R33 2.07594 0.00003 -0.00049 0.00037 -0.00011 2.07583 R34 2.07828 -0.00002 -0.00003 -0.00003 -0.00007 2.07821 R35 2.09076 0.00002 0.00009 -0.00001 0.00008 2.09085 R36 2.86610 -0.00034 0.00170 -0.00230 -0.00056 2.86555 R37 2.08750 0.00002 -0.00034 0.00023 -0.00011 2.08739 R38 2.09600 0.00006 0.00014 0.00005 0.00019 2.09619 R39 2.07394 0.00006 -0.00021 0.00001 -0.00020 2.07374 R40 2.08257 -0.00002 0.00029 -0.00020 0.00009 2.08266 A1 1.88566 -0.00006 0.00233 -0.00140 0.00102 1.88668 A2 1.69082 0.00007 -0.00041 0.00054 0.00005 1.69087 A3 1.69269 -0.00002 0.00288 -0.00180 0.00105 1.69374 A4 1.90409 0.00009 -0.00358 0.00191 -0.00157 1.90252 A5 1.89182 0.00000 -0.00111 0.00192 0.00079 1.89261 A6 1.86967 0.00013 0.00158 -0.00130 0.00028 1.86995 A7 1.93942 -0.00009 -0.00276 0.00277 0.00003 1.93945 A8 1.95785 -0.00008 0.00119 -0.00018 0.00103 1.95888 A9 2.01471 0.00009 0.00185 -0.00054 0.00133 2.01604 A10 1.83993 0.00003 -0.00369 0.00238 -0.00132 1.83861 A11 1.96276 0.00000 0.00118 -0.00129 -0.00011 1.96265 A12 1.93131 0.00011 0.00383 -0.00078 0.00307 1.93437 A13 1.73949 -0.00013 -0.00525 0.00077 -0.00451 1.73498 A14 1.89631 -0.00002 0.00133 -0.00145 -0.00009 1.89622 A15 1.94039 0.00014 -0.00116 0.00184 0.00068 1.94107 A16 1.97860 -0.00008 -0.00454 0.00178 -0.00278 1.97582 A17 1.86604 -0.00003 0.00130 -0.00018 0.00114 1.86718 A18 2.03253 0.00008 0.00124 -0.00121 0.00003 2.03257 A19 1.74150 -0.00006 0.00207 -0.00056 0.00147 1.74297 A20 1.91076 0.00006 0.00040 -0.00040 0.00000 1.91076 A21 1.89853 0.00003 -0.00065 0.00061 -0.00004 1.89849 A22 1.92437 -0.00003 -0.00152 0.00110 -0.00043 1.92394 A23 1.91372 -0.00001 -0.00041 0.00018 -0.00023 1.91348 A24 1.91067 -0.00003 0.00154 -0.00106 0.00049 1.91116 A25 1.90571 -0.00001 0.00063 -0.00042 0.00021 1.90592 A26 1.97129 0.00020 0.00036 0.00098 0.00132 1.97261 A27 1.85419 -0.00006 0.00289 -0.00234 0.00055 1.85474 A28 1.91090 -0.00014 -0.00077 0.00018 -0.00058 1.91032 A29 1.91021 0.00006 -0.00204 0.00133 -0.00070 1.90951 A30 1.92656 -0.00010 0.00092 -0.00096 -0.00004 1.92652 A31 1.88767 0.00004 -0.00140 0.00079 -0.00061 1.88706 A32 1.93047 -0.00054 0.00256 -0.00247 0.00009 1.93056 A33 1.92434 0.00018 0.00335 -0.00247 0.00088 1.92522 A34 1.94092 0.00005 -0.00163 0.00125 -0.00037 1.94055 A35 1.94125 0.00017 -0.00155 0.00232 0.00073 1.94198 A36 1.88261 0.00026 -0.00196 0.00127 -0.00066 1.88196 A37 1.84222 -0.00009 -0.00110 0.00037 -0.00074 1.84149 A38 1.95620 0.00005 -0.00024 0.00068 0.00044 1.95664 A39 1.90371 -0.00004 0.00071 -0.00066 0.00005 1.90376 A40 1.90620 -0.00012 0.00096 -0.00131 -0.00034 1.90586 A41 1.90144 0.00002 -0.00065 0.00055 -0.00010 1.90134 A42 1.91224 0.00004 -0.00075 0.00059 -0.00015 1.91208 A43 1.88259 0.00006 -0.00002 0.00012 0.00010 1.88269 A44 1.94564 0.00009 0.00282 -0.00067 0.00217 1.94781 A45 1.86343 -0.00002 0.00023 -0.00047 -0.00026 1.86317 A46 1.97289 -0.00006 0.00079 -0.00068 0.00012 1.97301 A47 1.90397 -0.00003 -0.00057 0.00037 -0.00023 1.90374 A48 1.89312 -0.00001 -0.00197 0.00068 -0.00129 1.89184 A49 1.88274 0.00003 -0.00143 0.00083 -0.00059 1.88215 A50 1.96444 0.00002 0.00346 -0.00178 0.00168 1.96612 A51 1.90280 -0.00004 -0.00094 0.00036 -0.00058 1.90222 A52 1.90497 -0.00005 -0.00052 -0.00033 -0.00085 1.90412 A53 1.93237 0.00001 -0.00077 0.00134 0.00056 1.93293 A54 1.90453 0.00003 -0.00060 -0.00024 -0.00083 1.90371 A55 1.85112 0.00002 -0.00089 0.00077 -0.00012 1.85100 A56 1.91102 0.00001 -0.00027 0.00014 -0.00013 1.91089 A57 1.90967 -0.00006 0.00065 -0.00097 -0.00032 1.90935 A58 1.91165 0.00004 -0.00087 0.00082 -0.00005 1.91160 A59 1.90972 0.00002 0.00050 -0.00018 0.00032 1.91003 A60 1.90467 -0.00001 -0.00050 0.00049 -0.00002 1.90466 A61 1.91706 -0.00001 0.00051 -0.00030 0.00021 1.91727 A62 1.92851 -0.00002 0.00051 -0.00146 -0.00094 1.92757 A63 1.86003 0.00006 -0.00214 0.00242 0.00028 1.86031 A64 1.92781 -0.00001 0.00258 -0.00177 0.00081 1.92862 A65 1.91993 -0.00012 0.00273 -0.00173 0.00099 1.92092 A66 1.93296 0.00009 -0.00380 0.00247 -0.00132 1.93165 A67 1.89291 -0.00000 0.00022 0.00005 0.00028 1.89319 A68 1.91356 -0.00024 -0.00143 0.00009 -0.00133 1.91222 A69 1.91159 0.00013 -0.00153 0.00196 0.00042 1.91201 A70 1.92057 0.00004 0.00255 -0.00213 0.00042 1.92100 A71 1.94968 0.00004 0.00037 -0.00083 -0.00046 1.94922 A72 1.91275 0.00002 0.00190 -0.00092 0.00096 1.91372 A73 1.85497 0.00003 -0.00177 0.00183 0.00006 1.85503 A74 1.62185 -0.00003 -0.00051 0.00085 0.00023 1.62208 A75 1.75616 0.00012 0.00385 -0.00032 0.00349 1.75965 A76 1.57444 -0.00000 0.00214 -0.00097 0.00101 1.57545 A77 1.81647 -0.00017 -0.00666 -0.00055 -0.00690 1.80958 A78 3.03963 0.00006 0.00242 0.00077 0.00297 3.04260 A79 1.39893 0.00012 0.00231 -0.00025 0.00214 1.40107 D1 0.89722 0.00002 -0.00390 0.00157 -0.00222 0.89499 D2 -0.37572 0.00003 0.00493 -0.00193 0.00290 -0.37282 D3 1.45536 -0.00014 -0.00156 -0.00234 -0.00374 1.45161 D4 2.85195 -0.00002 0.00112 -0.00277 -0.00147 2.85048 D5 -1.00262 0.00005 -0.00068 0.00089 0.00017 -1.00245 D6 0.82529 -0.00001 0.00337 -0.00177 0.00163 0.82693 D7 -0.27728 0.00006 -0.00405 0.00185 -0.00215 -0.27942 D8 -2.05256 -0.00004 -0.00724 0.00201 -0.00511 -2.05767 D9 1.85838 0.00005 0.02691 0.00531 0.03222 1.89061 D10 1.11448 -0.00006 0.00115 -0.00167 -0.00051 1.11398 D11 -3.07782 -0.00003 0.00049 -0.00132 -0.00082 -3.07863 D12 -0.98855 -0.00004 -0.00006 -0.00080 -0.00084 -0.98940 D13 -0.97967 -0.00003 0.00415 -0.00528 -0.00114 -0.98081 D14 1.11121 0.00001 0.00350 -0.00493 -0.00145 1.10977 D15 -3.08271 -0.00001 0.00294 -0.00441 -0.00148 -3.08419 D16 3.11921 0.00007 -0.00101 0.00032 -0.00067 3.11854 D17 1.02498 -0.00008 -0.00059 -0.00034 -0.00094 1.02404 D18 -1.00958 -0.00003 -0.00013 -0.00009 -0.00022 -1.00980 D19 -1.11396 0.00017 -0.00136 0.00151 0.00018 -1.11378 D20 3.07499 0.00002 -0.00094 0.00084 -0.00009 3.07490 D21 1.04043 0.00007 -0.00048 0.00109 0.00062 1.04106 D22 -1.86579 0.00013 0.00138 0.00220 0.00359 -1.86221 D23 2.27230 0.00016 0.00286 0.00190 0.00476 2.27706 D24 0.23921 0.00003 0.00442 -0.00023 0.00420 0.24341 D25 2.35395 0.00010 0.00330 -0.00089 0.00244 2.35639 D26 0.20886 0.00013 0.00478 -0.00119 0.00361 0.21247 D27 -1.82423 0.00000 0.00635 -0.00331 0.00305 -1.82118 D28 -1.72529 -0.00010 -0.00191 -0.00172 -0.00367 -1.72896 D29 2.40346 -0.00007 -0.00400 -0.00125 -0.00527 2.39818 D30 0.36619 -0.00010 -0.00372 -0.00094 -0.00468 0.36151 D31 2.27867 -0.00011 -0.00657 0.00084 -0.00578 2.27290 D32 0.12423 -0.00008 -0.00866 0.00131 -0.00738 0.11685 D33 -1.91303 -0.00011 -0.00838 0.00162 -0.00679 -1.91982 D34 0.37789 -0.00000 0.00107 -0.00126 -0.00020 0.37769 D35 -1.77655 0.00003 -0.00102 -0.00079 -0.00180 -1.77835 D36 2.46937 -0.00000 -0.00074 -0.00048 -0.00121 2.46816 D37 -1.19472 -0.00002 -0.00760 0.00199 -0.00560 -1.20033 D38 0.91241 0.00000 -0.00810 0.00268 -0.00542 0.90699 D39 2.96602 -0.00002 -0.00717 0.00170 -0.00546 2.96056 D40 1.11073 0.00002 -0.00273 -0.00014 -0.00286 1.10787 D41 -3.06532 0.00005 -0.00323 0.00055 -0.00267 -3.06799 D42 -1.01171 0.00003 -0.00230 -0.00043 -0.00272 -1.01443 D43 3.03908 -0.00008 -0.00624 -0.00037 -0.00662 3.03245 D44 -1.13698 -0.00005 -0.00674 0.00032 -0.00644 -1.14341 D45 0.91663 -0.00007 -0.00581 -0.00066 -0.00648 0.91015 D46 -1.11882 -0.00001 0.00754 -0.00295 0.00458 -1.11425 D47 3.08653 -0.00002 0.00651 -0.00273 0.00379 3.09032 D48 1.01913 -0.00001 0.00765 -0.00306 0.00462 1.02374 D49 2.88750 0.00002 0.00287 -0.00091 0.00192 2.88941 D50 0.80966 0.00002 0.00184 -0.00069 0.00113 0.81079 D51 -1.25774 0.00003 0.00298 -0.00102 0.00196 -1.25578 D52 0.84141 -0.00003 0.00087 0.00009 0.00091 0.84232 D53 -1.23642 -0.00003 -0.00016 0.00030 0.00012 -1.23630 D54 2.97936 -0.00002 0.00099 -0.00002 0.00095 2.98031 D55 3.13967 0.00008 -0.00043 -0.00015 -0.00060 3.13907 D56 -1.47200 0.00005 -0.00122 0.00055 -0.00090 -1.47291 D57 1.59766 0.00008 -0.00237 0.00084 -0.00143 1.59622 D58 -1.02302 0.00005 0.00089 0.00066 0.00154 -1.02148 D59 0.64850 0.00002 0.00009 0.00135 0.00123 0.64973 D60 -2.56503 0.00006 -0.00106 0.00165 0.00070 -2.56432 D61 1.04653 0.00003 0.00105 -0.00072 0.00028 1.04681 D62 2.71805 -0.00000 0.00026 -0.00002 -0.00003 2.71802 D63 -0.49548 0.00003 -0.00090 0.00027 -0.00056 -0.49604 D64 -1.90544 -0.00004 -0.00053 0.00234 0.00178 -1.90366 D65 2.22655 -0.00004 -0.00125 0.00158 0.00032 2.22687 D66 0.21183 -0.00001 0.00062 0.00064 0.00125 0.21308 D67 2.32885 -0.00006 -0.00228 0.00237 0.00005 2.32890 D68 0.17765 -0.00007 -0.00299 0.00162 -0.00140 0.17625 D69 -1.83707 -0.00004 -0.00113 0.00067 -0.00048 -1.83755 D70 0.38354 -0.00002 -0.00145 0.00089 -0.00055 0.38299 D71 -1.76766 -0.00002 -0.00216 0.00014 -0.00200 -1.76966 D72 2.50080 0.00000 -0.00030 -0.00081 -0.00108 2.49973 D73 0.94828 -0.00006 0.00109 -0.00115 -0.00005 0.94823 D74 3.04120 -0.00006 0.00192 -0.00188 0.00005 3.04126 D75 -1.13967 -0.00008 0.00241 -0.00234 0.00008 -1.13960 D76 3.04401 0.00008 0.00121 0.00014 0.00135 3.04535 D77 -1.14626 0.00007 0.00204 -0.00058 0.00146 -1.14480 D78 0.95605 0.00005 0.00252 -0.00104 0.00148 0.95753 D79 -1.31116 0.00001 0.00520 -0.00129 0.00390 -1.30726 D80 0.78176 0.00001 0.00603 -0.00201 0.00401 0.78577 D81 2.88407 -0.00001 0.00651 -0.00247 0.00403 2.88810 D82 -1.14920 -0.00008 0.00194 0.00101 0.00296 -1.14624 D83 3.04851 0.00004 -0.00035 0.00245 0.00212 3.05063 D84 0.99575 0.00001 -0.00075 0.00193 0.00120 0.99695 D85 3.06677 -0.00011 0.00018 0.00185 0.00201 3.06877 D86 0.98129 0.00001 -0.00211 0.00329 0.00117 0.98245 D87 -1.07147 -0.00001 -0.00252 0.00277 0.00024 -1.07123 D88 0.94332 -0.00015 -0.00265 0.00353 0.00084 0.94416 D89 -1.14216 -0.00003 -0.00495 0.00497 -0.00000 -1.14216 D90 3.08827 -0.00006 -0.00535 0.00445 -0.00092 3.08734 D91 -1.69409 -0.00011 -0.00171 -0.00061 -0.00238 -1.69647 D92 2.45139 -0.00010 -0.03241 -0.00414 -0.03661 2.41478 D93 0.06423 0.00001 0.00174 -0.00076 0.00093 0.06516 D94 0.52534 -0.00015 -0.00297 -0.00213 -0.00513 0.52021 D95 -1.61237 -0.00014 -0.03367 -0.00565 -0.03936 -1.65173 D96 2.28366 -0.00003 0.00048 -0.00228 -0.00182 2.28184 D97 2.52472 -0.00020 0.00038 -0.00320 -0.00283 2.52188 D98 0.38701 -0.00019 -0.03033 -0.00672 -0.03707 0.34994 D99 -2.00015 -0.00008 0.00383 -0.00335 0.00047 -1.99968 D100 -0.89398 -0.00016 -0.00222 0.00096 -0.00125 -0.89523 D101 1.25066 -0.00019 0.00279 -0.00233 0.00045 1.25111 D102 -3.02014 -0.00005 -0.00052 0.00011 -0.00042 -3.02055 D103 1.16781 -0.00007 0.00026 -0.00048 -0.00020 1.16761 D104 -2.97074 -0.00010 0.00527 -0.00376 0.00150 -2.96924 D105 -0.95835 0.00004 0.00195 -0.00132 0.00063 -0.95772 D106 -3.03969 -0.00004 -0.00215 0.00073 -0.00140 -3.04109 D107 -0.89505 -0.00007 0.00285 -0.00255 0.00030 -0.89475 D108 1.11734 0.00006 -0.00046 -0.00011 -0.00058 1.11676 D109 -0.90033 -0.00003 -0.00346 0.00034 -0.00310 -0.90343 D110 1.23427 -0.00006 -0.00278 0.00052 -0.00224 1.23203 D111 -3.01785 -0.00001 -0.00466 0.00209 -0.00255 -3.02040 D112 1.15319 -0.00002 -0.00186 -0.00040 -0.00226 1.15094 D113 -2.99539 -0.00004 -0.00117 -0.00022 -0.00140 -2.99679 D114 -0.96432 0.00001 -0.00305 0.00135 -0.00171 -0.96604 D115 -3.08347 -0.00000 -0.00500 0.00118 -0.00381 -3.08728 D116 -0.94887 -0.00003 -0.00431 0.00136 -0.00296 -0.95182 D117 1.08220 0.00002 -0.00619 0.00293 -0.00327 1.07893 D118 -0.88139 -0.00002 0.00053 -0.00210 -0.00157 -0.88296 D119 1.24099 0.00000 -0.00215 -0.00012 -0.00226 1.23872 D120 -2.99113 0.00007 -0.00291 0.00104 -0.00186 -2.99299 D121 1.16753 -0.00002 -0.00012 -0.00106 -0.00119 1.16634 D122 -2.99328 -0.00001 -0.00280 0.00092 -0.00188 -2.99516 D123 -0.94221 0.00006 -0.00356 0.00208 -0.00148 -0.94369 D124 -3.02334 -0.00005 -0.00049 -0.00054 -0.00104 -3.02438 D125 -0.90096 -0.00003 -0.00317 0.00144 -0.00174 -0.90269 D126 1.15011 0.00004 -0.00393 0.00260 -0.00133 1.14877 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.021963 0.001800 NO RMS Displacement 0.003600 0.001200 NO Predicted change in Energy=-1.958660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.390097 -1.505074 -0.659858 2 16 0 -3.131839 -0.855325 0.213713 3 16 0 -3.236166 0.943586 -0.755962 4 16 0 -1.409776 1.665658 -0.145169 5 7 0 1.638971 1.488384 -0.329404 6 7 0 0.931365 -0.349056 1.792214 7 7 0 1.634473 -1.267578 -0.875648 8 6 0 1.422380 2.724514 -1.130589 9 6 0 1.764914 1.874144 1.111757 10 6 0 1.960299 0.667532 2.041663 11 6 0 -0.159340 -0.280551 2.760664 12 6 0 1.425168 -1.710993 1.603451 13 6 0 2.302087 -1.824483 0.353313 14 6 0 1.271773 -2.395690 -1.771599 15 6 0 2.561311 -0.385207 -1.640022 16 6 0 2.902605 0.851385 -0.831459 17 1 0 2.312442 3.376530 -1.050731 18 1 0 1.264253 2.441740 -2.182458 19 1 0 0.540667 3.262904 -0.765733 20 1 0 0.826486 2.393219 1.376297 21 1 0 2.601745 2.592590 1.230103 22 1 0 2.965027 0.231337 1.924495 23 1 0 1.916320 1.033798 3.086418 24 1 0 0.165106 -0.588875 3.779159 25 1 0 -0.538508 0.753653 2.803728 26 1 0 -0.983976 -0.929280 2.424133 27 1 0 0.537852 -2.357343 1.481859 28 1 0 2.005842 -2.089095 2.475639 29 1 0 3.262049 -1.310250 0.502995 30 1 0 2.548205 -2.885815 0.180764 31 1 0 0.666681 -3.124945 -1.215984 32 1 0 0.692100 -2.013106 -2.624266 33 1 0 2.192469 -2.890230 -2.134822 34 1 0 2.031678 -0.098246 -2.565917 35 1 0 3.482111 -0.937446 -1.918607 36 1 0 3.556111 0.613200 0.017324 37 1 0 3.460709 1.563350 -1.460932 38 28 0 0.125317 0.091974 -0.442229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.054013 0.000000 3 S 3.068085 2.046273 0.000000 4 S 3.212294 3.074029 2.056735 0.000000 5 N 4.271444 5.343086 4.923994 3.059448 0.000000 6 N 3.569064 4.388348 5.052964 3.646020 2.894504 7 N 3.041544 4.906566 5.350392 4.290096 2.809578 8 C 5.101081 5.946706 5.001410 3.180147 1.488901 9 C 4.950943 5.677559 5.418959 3.420816 1.497204 10 C 4.821161 5.620531 5.908144 4.139552 2.529626 11 C 3.835908 3.956397 4.830324 3.714186 3.988931 12 C 3.618106 4.840440 5.860176 4.743031 3.744015 13 C 3.841973 5.521441 6.290067 5.119325 3.446870 14 C 3.019059 5.070108 5.701211 5.131328 4.159422 15 C 4.222374 6.005773 6.013152 4.712766 2.465517 16 C 4.899963 6.357654 6.139928 4.441921 1.501532 17 H 6.139351 7.010536 6.065736 4.195477 2.130487 18 H 4.994119 5.994823 4.953093 3.450113 2.117336 19 H 5.145160 5.604144 4.432133 2.596252 2.132036 20 H 4.925024 5.250998 4.811768 2.800905 2.094821 21 H 6.024749 6.767211 6.383171 4.340837 2.139689 22 H 5.353607 6.424904 6.793155 5.047740 2.901491 23 H 5.604716 6.107793 6.428074 4.680311 3.457081 24 H 4.791967 4.863460 5.872342 4.792026 4.834002 25 H 4.221786 4.002793 4.470439 3.207312 3.885584 26 H 3.163459 3.082976 4.323539 3.676455 4.506319 27 H 3.005046 4.163038 5.490646 4.756575 4.391213 28 H 4.658844 5.747545 6.864332 5.712551 4.560835 29 H 4.799234 6.416576 6.992249 5.576925 3.340602 30 H 4.257148 6.032154 7.000051 6.040508 4.496731 31 H 2.676489 4.650158 5.656570 5.329934 4.797309 32 H 2.907325 4.900724 5.259645 4.908881 4.292247 33 H 4.114481 6.164797 6.787451 6.139300 4.768454 34 H 4.161823 5.912819 5.666704 4.562344 2.770126 35 H 5.064095 6.949667 7.072854 5.818228 3.436187 36 H 5.423157 6.850096 6.844133 5.078790 2.135789 37 H 5.795452 7.219150 6.762339 5.046120 2.145858 38 Ni 2.212330 3.454953 3.481844 2.218385 2.062483 6 7 8 9 10 6 N 0.000000 7 N 2.907839 0.000000 8 C 4.269743 4.005843 0.000000 9 C 2.469908 3.719841 2.422514 0.000000 10 C 1.467782 3.515896 3.818863 1.535843 0.000000 11 C 1.460215 4.173099 5.164698 3.326313 2.430781 12 C 1.460940 2.527124 5.210442 3.634611 2.477050 13 C 2.475115 1.505390 4.865103 3.813612 3.029436 14 C 4.123754 1.485569 5.162371 5.175753 4.939470 15 C 3.799772 1.490595 3.350680 3.648453 3.876116 16 C 3.494353 2.469842 2.406067 2.473149 3.029286 17 H 4.885663 4.696599 1.106215 2.689480 4.126206 18 H 4.867995 3.950172 1.100634 3.380042 4.634166 19 H 4.443197 4.661948 1.095628 2.636741 4.078331 20 H 2.775619 4.373276 2.597946 1.104566 2.169387 21 H 3.429201 4.502300 2.642191 1.109258 2.185390 22 H 2.118994 3.443534 4.234292 2.190806 1.101577 23 H 2.134803 4.590614 4.570081 2.151369 1.107969 24 H 2.143039 4.928175 6.055155 3.967478 2.796457 25 H 2.097536 4.727053 4.817492 3.069857 2.613848 26 H 2.098693 4.226024 5.637092 4.139797 3.371180 27 H 2.069876 2.819221 5.782088 4.421328 3.389190 28 H 2.156225 3.470437 6.042859 4.198272 2.790950 29 H 2.831619 2.133421 4.725706 3.571046 2.823770 30 H 3.412635 2.137663 5.870513 4.912993 4.053992 31 H 4.101813 2.121853 5.898691 5.622757 5.164165 32 H 4.725633 2.121684 5.020899 5.497229 5.528567 33 H 4.844539 2.128351 5.755596 5.781206 5.491321 34 H 4.501877 2.093351 3.224808 4.181719 4.671328 35 H 4.541222 2.147211 4.274742 4.476261 4.536034 36 H 3.311414 2.833271 3.213746 2.448704 2.578278 37 H 4.542889 3.419335 2.369012 3.096942 3.914319 38 Ni 2.415980 2.076966 3.014379 2.877375 3.141361 11 12 13 14 15 11 C 0.000000 12 C 2.428163 0.000000 13 C 3.773286 1.531245 0.000000 14 C 5.202240 3.447216 2.429624 0.000000 15 C 5.174836 3.683564 2.472265 2.392125 0.000000 16 C 4.853878 3.831107 2.987403 3.753262 1.516383 17 H 5.831867 5.806447 5.387206 5.909414 3.815740 18 H 5.819961 5.621761 5.070296 4.854853 3.157251 19 H 5.047926 5.579877 5.498761 5.793615 4.260998 20 H 3.168181 4.153863 4.583984 5.748146 4.452803 21 H 4.268623 4.477113 4.513212 5.971765 4.136004 22 H 3.274581 2.499376 2.671048 4.840402 3.639903 23 H 2.478304 3.158211 3.973467 5.981400 4.976828 24 H 1.112502 2.753291 4.222539 5.941397 5.928811 25 H 1.102361 3.372117 4.551956 5.842011 5.536497 26 H 1.101875 2.662437 3.985962 4.984268 5.420556 27 H 2.536628 1.104483 2.161037 3.335431 4.210682 28 H 2.835504 1.113937 2.159178 4.321098 4.488924 29 H 4.226494 2.178470 1.099258 3.211410 2.437059 30 H 4.557859 2.159966 1.103074 2.383531 3.093294 31 H 4.958489 3.244037 2.613130 1.098480 3.357916 32 H 5.720505 4.301425 3.390224 1.099743 2.666973 33 H 6.025547 3.994250 2.708994 1.106428 2.579925 34 H 5.762487 4.511367 3.402193 2.546890 1.104599 35 H 5.965505 4.151418 2.709412 2.652109 1.109256 36 H 4.704177 3.529673 2.761841 4.179936 2.175601 37 H 5.858891 4.924956 4.013889 4.534529 2.153571 38 Ni 3.237025 3.020780 3.007328 3.044677 2.756171 16 17 18 19 20 16 C 0.000000 17 H 2.602447 0.000000 18 H 2.653041 1.803701 0.000000 19 H 3.376166 1.798143 1.790250 0.000000 20 H 3.400251 3.010885 3.585908 2.329450 0.000000 21 H 2.715207 2.429087 3.668408 2.946307 1.792390 22 H 2.825533 4.378364 4.964431 4.722843 3.089921 23 H 4.044229 4.770881 5.492590 4.658369 2.441368 24 H 5.552121 6.607823 6.777436 5.969363 3.886394 25 H 5.006536 5.464820 5.564319 4.494665 2.566895 26 H 5.373561 6.440579 6.135063 5.483994 3.926161 27 H 4.608626 6.514636 6.081618 6.053004 4.760493 28 H 4.515252 6.511708 6.540359 6.426284 4.763462 29 H 2.565664 5.028093 5.027950 5.470770 4.517777 30 H 3.888040 6.386636 5.967930 6.537033 5.679948 31 H 4.578037 6.708578 5.681475 6.404938 6.098820 32 H 4.038045 5.843775 4.513115 5.595834 5.953005 33 H 4.025262 6.360970 5.412372 6.516434 6.489122 34 H 2.160707 3.801142 2.680953 4.094033 4.816735 35 H 2.172011 4.553210 4.050606 5.255868 5.385356 36 H 1.097376 3.213013 3.665408 4.089867 3.530741 37 H 1.102094 2.185041 2.473174 3.449411 3.959506 38 Ni 2.905432 3.992756 3.137989 3.214338 3.015693 21 22 23 24 25 21 H 0.000000 22 H 2.487904 0.000000 23 H 2.519036 1.758918 0.000000 24 H 4.749380 3.457179 2.485902 0.000000 25 H 3.964741 3.649744 2.486881 1.802475 0.000000 26 H 5.165914 4.146239 3.564269 1.808966 1.781796 27 H 5.368879 3.576083 3.996826 2.923013 3.547419 28 H 4.881048 2.570642 3.183319 2.708899 3.829174 29 H 4.024530 2.117870 3.738933 4.565599 4.898705 30 H 5.578252 3.595966 4.919904 4.889124 5.445499 31 H 6.512912 5.139030 6.112888 5.624471 5.714376 32 H 6.302011 5.558323 6.587431 6.581034 6.215503 33 H 6.446048 5.178714 6.537246 6.661952 6.717544 34 H 4.687786 4.598213 5.765736 6.632103 6.013707 35 H 4.811504 4.050044 5.602479 6.602163 6.428502 36 H 2.509907 2.032855 3.505018 5.205315 4.954764 37 H 3.006465 3.671659 4.831558 6.553750 5.902261 38 Ni 3.896469 3.699292 4.067687 4.276126 3.378568 26 27 28 29 30 26 H 0.000000 27 H 2.289804 0.000000 28 H 3.207310 1.792917 0.000000 29 H 4.675964 3.078284 2.464951 0.000000 30 H 4.619202 2.452274 2.489050 1.759491 0.000000 31 H 4.560270 2.807876 4.061332 3.603324 2.355466 32 H 5.428650 4.123416 5.266947 4.108334 3.474902 33 H 5.892300 4.012743 4.683268 3.255520 2.342756 34 H 5.889430 4.870270 5.420464 3.521503 3.947353 35 H 6.229397 4.716772 4.776512 2.459992 3.012587 36 H 5.365107 4.480946 3.968507 2.005494 3.644954 37 H 6.407977 5.707447 5.563595 3.486266 4.829379 38 Ni 3.238753 3.141887 4.099682 3.563534 3.889182 31 32 33 34 35 31 H 0.000000 32 H 1.794462 0.000000 33 H 1.796493 1.805551 0.000000 34 H 3.584194 2.337641 2.829642 0.000000 35 H 3.633934 3.072322 2.350168 1.796391 0.000000 36 H 4.882990 4.698728 4.331890 3.082724 2.481493 37 H 5.463214 4.670073 4.679416 2.454388 2.542421 38 Ni 3.352662 3.084460 4.003940 2.860148 3.808866 36 37 38 36 H 0.000000 37 H 1.759866 0.000000 38 Ni 3.500460 3.785175 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.471195 -1.543177 -0.521861 2 16 0 -3.176253 -0.914452 0.435453 3 16 0 -3.359988 0.874517 -0.540797 4 16 0 -1.516812 1.630945 -0.030231 5 7 0 1.520954 1.501359 -0.369949 6 7 0 0.953766 -0.329768 1.798789 7 7 0 1.533951 -1.258710 -0.894904 8 6 0 1.243079 2.727214 -1.168005 9 6 0 1.714387 1.900925 1.059929 10 6 0 1.977213 0.705299 1.987407 11 6 0 -0.086720 -0.270911 2.821604 12 6 0 1.459663 -1.685067 1.594887 13 6 0 2.272945 -1.794662 0.302110 14 6 0 1.144393 -2.399846 -1.762641 15 6 0 2.405578 -0.367812 -1.712487 16 6 0 2.767479 0.880723 -0.931716 17 1 0 2.125169 3.394135 -1.138908 18 1 0 1.035809 2.433297 -2.208220 19 1 0 0.372499 3.254291 -0.762196 20 1 0 0.782339 2.406951 1.368622 21 1 0 2.544202 2.633721 1.129714 22 1 0 2.981667 0.284418 1.821860 23 1 0 1.980926 1.079375 3.030311 24 1 0 0.294681 -0.565587 3.824280 25 1 0 -0.480219 0.757361 2.876517 26 1 0 -0.916723 -0.935599 2.532788 27 1 0 0.578077 -2.346621 1.523931 28 1 0 2.090555 -2.046578 2.438772 29 1 0 3.230698 -1.263801 0.398351 30 1 0 2.527382 -2.853267 0.124942 31 1 0 0.580785 -3.134177 -1.171234 32 1 0 0.515428 -2.033676 -2.587115 33 1 0 2.053258 -2.882438 -2.169150 34 1 0 1.824399 -0.097044 -2.611962 35 1 0 3.319850 -0.907397 -2.034054 36 1 0 3.467582 0.660088 -0.115989 37 1 0 3.280657 1.596403 -1.594334 38 28 0 0.026792 0.079839 -0.394359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4528045 0.2771358 0.2516890 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2699.8669471017 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51016 LenP2D= 106095. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.91D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002549 0.000329 0.000023 Ang= 0.29 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18228675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1047. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2449 204. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 141. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1464 302. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 4 DX= 1.58D-02 DF= -5.86D-09 DXR= 1.30D-02 DFR= 1.69D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=2.23D-05 Max=2.80D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.85D-06 Max=1.68D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-05 Max=3.18D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.29D-05 Max=2.68D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.51D-06 Max=8.11D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.25D-06 Max=7.70D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.03D-06 Max=4.43D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.50D-06 Max=9.44D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-06 Max=6.69D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.70D-07 Max=3.86D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.62D-07 Max=9.32D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.13D-07 Max=8.77D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.53D-08 Max=2.65D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.22D-08 Max=2.01D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.92D-08 Max=9.14D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.16D-08 Max=6.68D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=6.55D-09 Max=3.16D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 16 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.92D-06 DF= 0.00D+00 DXR= 1.92D-06 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.79D-08 Max=3.02D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-08 Max=7.02D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.36D-08 Max=4.76D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.39D-08 Max=5.98D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.62D-08 Max=1.36D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.56D-09 Max=6.35D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.50D-09 Max=5.24D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.20D-09 Max=1.79D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.83D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-09 Max=1.54D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.77D-10 Max=3.21D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.71D-10 Max=1.87D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-10 Max=1.06D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.15D-11 Max=3.26D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.43D-11 Max=3.14D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.15D-11 Max=2.14D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.69D-11 Max=7.84D-10 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.06D-12 Max=5.49D-10 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=4.36D-12 Max=1.92D-10 NDo= 1 Linear equations converged to 4.478D-11 4.478D-10 after 18 iterations. Error on total polarization charges = 0.02138 SCF Done: E(RMN15L) = -3620.52706994 a.u. after 5 cycles Convg = 0.1080D-09 44 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51016 LenP2D= 106095. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000055796 -0.000184573 -0.000226989 2 16 -0.000129626 0.000121027 0.000150073 3 16 -0.000313620 0.000039788 -0.000083784 4 16 0.001015389 0.000252841 0.000722427 5 7 0.000071651 0.000000403 0.000113113 6 7 -0.000200982 0.000576756 -0.000592554 7 7 0.000783651 0.000470522 0.000916534 8 6 0.000058804 -0.000074185 -0.000047638 9 6 -0.000080728 0.000064060 -0.000004967 10 6 0.000452221 0.000187048 0.000356714 11 6 0.000063232 -0.000012479 0.000357954 12 6 0.000066957 -0.000104378 -0.000118309 13 6 -0.000089183 0.000009542 -0.000252390 14 6 0.000139016 0.000151480 0.000209170 15 6 -0.000078141 -0.000020637 0.000250655 16 6 -0.000218930 0.000077750 -0.000114545 17 1 -0.000050870 0.000035182 0.000026261 18 1 -0.000012555 -0.000008030 0.000014054 19 1 -0.000001774 0.000008772 -0.000046721 20 1 -0.000098214 0.000002206 -0.000119949 21 1 -0.000043096 -0.000116641 0.000020428 22 1 0.000001465 -0.000132272 -0.000059068 23 1 -0.000012853 -0.000029793 -0.000093918 24 1 -0.000007722 -0.000000395 -0.000070666 25 1 0.000023811 -0.000021448 -0.000037770 26 1 -0.000099887 -0.000081775 -0.000118307 27 1 -0.000064421 -0.000013786 -0.000039167 28 1 -0.000027563 0.000083628 -0.000010396 29 1 0.000014012 -0.000008764 0.000011799 30 1 -0.000016385 0.000023764 0.000014659 31 1 -0.000025973 -0.000039647 -0.000008043 32 1 0.000015158 -0.000019666 -0.000029376 33 1 -0.000013397 0.000018390 -0.000051288 34 1 0.000029918 0.000118972 -0.000024172 35 1 -0.000074133 -0.000154564 -0.000062353 36 1 -0.000020226 -0.000098173 0.000090587 37 1 -0.000129779 0.000031563 -0.000008736 38 28 -0.000981023 -0.001152489 -0.001033323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152489 RMS 0.000276417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422676 RMS 0.000083599 Search for a local minimum. Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -2.45D-05 DEPred=-1.96D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 1.5485D+00 2.4064D-01 Trust test= 1.25D+00 RLast= 8.02D-02 DXMaxT set to 9.21D-01 ITU= 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00125 0.00596 0.00637 0.00656 0.00696 Eigenvalues --- 0.00730 0.00800 0.00948 0.01433 0.01796 Eigenvalues --- 0.01971 0.02143 0.02680 0.02937 0.03337 Eigenvalues --- 0.03816 0.03989 0.04182 0.04357 0.04539 Eigenvalues --- 0.04877 0.04912 0.05032 0.05188 0.05354 Eigenvalues --- 0.05514 0.05672 0.05839 0.06019 0.06036 Eigenvalues --- 0.06069 0.06100 0.06349 0.06720 0.07134 Eigenvalues --- 0.07412 0.07481 0.07583 0.07867 0.08116 Eigenvalues --- 0.08154 0.08163 0.08236 0.08500 0.08878 Eigenvalues --- 0.09133 0.09331 0.09552 0.10092 0.10373 Eigenvalues --- 0.11130 0.11539 0.11929 0.12600 0.13137 Eigenvalues --- 0.14392 0.15641 0.15935 0.15976 0.15995 Eigenvalues --- 0.15998 0.16000 0.16022 0.16103 0.16167 Eigenvalues --- 0.16280 0.16920 0.17638 0.19707 0.21979 Eigenvalues --- 0.24552 0.27391 0.27668 0.28109 0.28328 Eigenvalues --- 0.28490 0.29122 0.30687 0.32071 0.32567 Eigenvalues --- 0.32592 0.32674 0.32691 0.32743 0.32808 Eigenvalues --- 0.32880 0.33008 0.33064 0.33155 0.33192 Eigenvalues --- 0.33210 0.33239 0.33464 0.33500 0.33510 Eigenvalues --- 0.33559 0.33604 0.33688 0.33739 0.33772 Eigenvalues --- 0.33923 0.34421 0.34618 0.34967 0.35584 Eigenvalues --- 0.36581 0.38035 0.87416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-3.88005801D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72996 -0.24397 -0.35020 -0.11517 -0.10508 RFO-DIIS coefs: 0.08445 Iteration 1 RMS(Cart)= 0.00343466 RMS(Int)= 0.00007786 Iteration 2 RMS(Cart)= 0.00008648 RMS(Int)= 0.00005199 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88152 0.00028 0.00070 0.00047 0.00115 3.88267 R2 4.18070 0.00017 -0.00318 0.00005 -0.00311 4.17759 R3 3.86690 0.00001 -0.00548 0.00168 -0.00379 3.86310 R4 3.88667 0.00020 -0.00255 0.00126 -0.00130 3.88536 R5 4.19214 -0.00025 0.00716 -0.00544 0.00174 4.19388 R6 2.81362 -0.00000 0.00064 -0.00023 0.00041 2.81403 R7 2.82931 -0.00010 -0.00031 -0.00018 -0.00045 2.82885 R8 2.83748 -0.00017 0.00110 -0.00086 0.00028 2.83776 R9 2.77371 0.00011 -0.00099 0.00061 -0.00040 2.77330 R10 2.75941 0.00010 -0.00069 0.00035 -0.00034 2.75907 R11 2.76078 0.00011 -0.00020 -0.00000 -0.00017 2.76061 R12 4.56554 -0.00042 0.00958 -0.00526 0.00426 4.56980 R13 2.84477 -0.00032 0.00169 -0.00147 0.00026 2.84504 R14 2.80732 -0.00018 -0.00031 -0.00042 -0.00073 2.80659 R15 2.81682 -0.00030 -0.00064 -0.00054 -0.00117 2.81564 R16 3.92490 -0.00021 0.00304 -0.00376 -0.00077 3.92413 R17 2.09044 -0.00002 -0.00004 -0.00004 -0.00008 2.09036 R18 2.07990 -0.00001 0.00006 -0.00005 0.00001 2.07991 R19 2.07044 -0.00001 0.00010 -0.00020 -0.00010 2.07034 R20 2.90232 -0.00000 0.00109 -0.00046 0.00062 2.90294 R21 2.08733 0.00005 0.00009 0.00002 0.00010 2.08743 R22 2.09619 -0.00011 0.00031 -0.00033 -0.00002 2.09617 R23 2.08168 0.00006 0.00021 -0.00003 0.00018 2.08186 R24 2.09376 -0.00010 0.00025 -0.00027 -0.00002 2.09374 R25 2.10232 -0.00007 0.00037 -0.00025 0.00012 2.10244 R26 2.08316 -0.00003 -0.00006 -0.00003 -0.00009 2.08307 R27 2.08224 0.00016 -0.00036 0.00052 0.00016 2.08240 R28 2.89363 -0.00007 -0.00030 -0.00032 -0.00062 2.89302 R29 2.08717 0.00007 0.00001 0.00017 0.00019 2.08736 R30 2.10504 -0.00005 0.00050 -0.00024 0.00026 2.10530 R31 2.07730 0.00001 -0.00025 0.00011 -0.00014 2.07715 R32 2.08451 -0.00003 0.00035 -0.00018 0.00017 2.08468 R33 2.07583 0.00004 -0.00035 0.00024 -0.00011 2.07572 R34 2.07821 0.00001 -0.00005 0.00003 -0.00002 2.07819 R35 2.09085 -0.00000 0.00015 -0.00005 0.00010 2.09095 R36 2.86555 -0.00011 0.00068 -0.00105 -0.00032 2.86522 R37 2.08739 0.00004 -0.00030 0.00022 -0.00008 2.08731 R38 2.09619 0.00003 0.00031 -0.00008 0.00024 2.09643 R39 2.07374 0.00008 -0.00026 0.00008 -0.00018 2.07357 R40 2.08266 -0.00004 0.00021 -0.00014 0.00007 2.08272 A1 1.88668 -0.00011 0.00180 -0.00107 0.00082 1.88750 A2 1.69087 0.00013 -0.00007 0.00026 0.00012 1.69099 A3 1.69374 -0.00023 0.00254 -0.00193 0.00059 1.69433 A4 1.90252 0.00026 -0.00337 0.00193 -0.00134 1.90118 A5 1.89261 0.00004 0.00020 0.00047 0.00064 1.89325 A6 1.86995 0.00000 0.00123 -0.00175 -0.00051 1.86944 A7 1.93945 -0.00005 -0.00169 0.00067 -0.00098 1.93847 A8 1.95888 -0.00004 0.00119 -0.00026 0.00096 1.95984 A9 2.01604 0.00004 0.00172 -0.00065 0.00111 2.01715 A10 1.83861 0.00009 -0.00240 0.00244 0.00002 1.83863 A11 1.96265 -0.00002 0.00020 -0.00100 -0.00081 1.96184 A12 1.93437 0.00004 0.00448 -0.00125 0.00324 1.93762 A13 1.73498 -0.00011 -0.00592 0.00107 -0.00487 1.73011 A14 1.89622 -0.00006 0.00100 -0.00102 -0.00000 1.89621 A15 1.94107 0.00009 0.00026 0.00093 0.00118 1.94225 A16 1.97582 0.00004 -0.00478 0.00199 -0.00281 1.97301 A17 1.86718 -0.00001 0.00189 -0.00088 0.00103 1.86820 A18 2.03257 0.00007 0.00027 -0.00026 0.00002 2.03258 A19 1.74297 -0.00012 0.00184 -0.00079 0.00102 1.74399 A20 1.91076 0.00004 0.00031 -0.00031 0.00000 1.91076 A21 1.89849 -0.00003 -0.00035 0.00004 -0.00031 1.89818 A22 1.92394 0.00004 -0.00127 0.00106 -0.00021 1.92373 A23 1.91348 0.00001 -0.00042 0.00026 -0.00016 1.91332 A24 1.91116 -0.00005 0.00121 -0.00072 0.00049 1.91165 A25 1.90592 -0.00003 0.00051 -0.00032 0.00019 1.90611 A26 1.97261 0.00001 0.00084 -0.00070 0.00012 1.97273 A27 1.85474 -0.00010 0.00213 -0.00150 0.00062 1.85537 A28 1.91032 0.00003 -0.00070 0.00055 -0.00014 1.91017 A29 1.90951 0.00011 -0.00164 0.00113 -0.00049 1.90901 A30 1.92652 -0.00009 0.00055 -0.00037 0.00017 1.92669 A31 1.88706 0.00004 -0.00124 0.00095 -0.00029 1.88677 A32 1.93056 -0.00030 0.00147 -0.00162 -0.00016 1.93040 A33 1.92522 0.00001 0.00250 -0.00169 0.00081 1.92603 A34 1.94055 0.00008 -0.00134 0.00107 -0.00027 1.94028 A35 1.94198 0.00018 -0.00014 0.00098 0.00080 1.94278 A36 1.88196 0.00006 -0.00161 0.00078 -0.00079 1.88117 A37 1.84149 -0.00002 -0.00112 0.00068 -0.00044 1.84105 A38 1.95664 0.00001 0.00015 0.00014 0.00029 1.95693 A39 1.90376 -0.00004 0.00032 -0.00030 0.00002 1.90378 A40 1.90586 -0.00009 0.00024 -0.00063 -0.00039 1.90547 A41 1.90134 0.00004 -0.00037 0.00042 0.00005 1.90139 A42 1.91208 0.00005 -0.00051 0.00045 -0.00006 1.91202 A43 1.88269 0.00003 0.00017 -0.00009 0.00007 1.88277 A44 1.94781 0.00004 0.00300 -0.00095 0.00207 1.94989 A45 1.86317 0.00000 -0.00008 -0.00012 -0.00021 1.86296 A46 1.97301 -0.00007 0.00040 -0.00047 -0.00007 1.97293 A47 1.90374 -0.00001 -0.00048 0.00014 -0.00037 1.90337 A48 1.89184 0.00001 -0.00182 0.00078 -0.00103 1.89080 A49 1.88215 0.00003 -0.00115 0.00068 -0.00046 1.88169 A50 1.96612 -0.00007 0.00298 -0.00172 0.00125 1.96738 A51 1.90222 0.00005 -0.00082 0.00069 -0.00014 1.90208 A52 1.90412 0.00001 -0.00085 0.00025 -0.00060 1.90352 A53 1.93293 -0.00002 0.00003 0.00041 0.00043 1.93336 A54 1.90371 0.00006 -0.00095 0.00016 -0.00079 1.90292 A55 1.85100 -0.00001 -0.00060 0.00034 -0.00027 1.85073 A56 1.91089 0.00005 -0.00037 0.00048 0.00010 1.91099 A57 1.90935 0.00002 0.00012 -0.00019 -0.00007 1.90928 A58 1.91160 0.00002 -0.00034 0.00025 -0.00009 1.91151 A59 1.91003 -0.00003 0.00048 -0.00025 0.00023 1.91027 A60 1.90466 -0.00001 -0.00029 0.00021 -0.00008 1.90458 A61 1.91727 -0.00005 0.00040 -0.00049 -0.00009 1.91718 A62 1.92757 0.00000 -0.00050 0.00011 -0.00038 1.92718 A63 1.86031 0.00007 -0.00104 0.00115 0.00011 1.86042 A64 1.92862 -0.00010 0.00216 -0.00155 0.00062 1.92923 A65 1.92092 -0.00015 0.00223 -0.00169 0.00052 1.92144 A66 1.93165 0.00018 -0.00303 0.00219 -0.00083 1.93082 A67 1.89319 -0.00001 0.00031 -0.00029 0.00003 1.89322 A68 1.91222 0.00004 -0.00113 0.00046 -0.00067 1.91155 A69 1.91201 -0.00003 -0.00076 0.00059 -0.00017 1.91183 A70 1.92100 -0.00005 0.00155 -0.00145 0.00011 1.92110 A71 1.94922 -0.00000 -0.00031 -0.00016 -0.00046 1.94876 A72 1.91372 -0.00004 0.00170 -0.00057 0.00112 1.91484 A73 1.85503 0.00007 -0.00098 0.00109 0.00011 1.85514 A74 1.62208 -0.00006 0.00003 0.00017 0.00008 1.62217 A75 1.75965 0.00010 0.00526 -0.00092 0.00430 1.76395 A76 1.57545 0.00005 0.00238 -0.00010 0.00211 1.57756 A77 1.80958 -0.00009 -0.00822 0.00015 -0.00777 1.80181 A78 3.04260 0.00003 0.00264 0.00041 0.00271 3.04531 A79 1.40107 0.00006 0.00280 -0.00064 0.00223 1.40330 D1 0.89499 0.00008 -0.00369 0.00139 -0.00220 0.89280 D2 -0.37282 0.00001 0.00470 -0.00125 0.00335 -0.36947 D3 1.45161 -0.00009 -0.00313 -0.00115 -0.00414 1.44747 D4 2.85048 -0.00002 0.00004 -0.00180 -0.00158 2.84890 D5 -1.00245 0.00006 -0.00038 0.00028 -0.00013 -1.00257 D6 0.82693 -0.00001 0.00283 -0.00051 0.00234 0.82927 D7 -0.27942 -0.00000 -0.00351 0.00066 -0.00280 -0.28223 D8 -2.05767 -0.00008 -0.00814 0.00155 -0.00646 -2.06414 D9 1.89061 0.00006 0.04064 0.00436 0.04500 1.93560 D10 1.11398 -0.00005 0.00026 -0.00140 -0.00113 1.11284 D11 -3.07863 -0.00002 -0.00028 -0.00125 -0.00152 -3.08015 D12 -0.98940 -0.00005 -0.00064 -0.00098 -0.00161 -0.99101 D13 -0.98081 -0.00001 0.00147 -0.00148 -0.00003 -0.98084 D14 1.10977 0.00001 0.00093 -0.00133 -0.00041 1.10935 D15 -3.08419 -0.00001 0.00057 -0.00106 -0.00051 -3.08469 D16 3.11854 0.00007 -0.00064 0.00066 0.00005 3.11859 D17 1.02404 -0.00000 -0.00050 0.00067 0.00017 1.02421 D18 -1.00980 -0.00001 0.00015 0.00009 0.00025 -1.00955 D19 -1.11378 0.00007 0.00000 -0.00078 -0.00075 -1.11454 D20 3.07490 -0.00001 0.00014 -0.00078 -0.00063 3.07427 D21 1.04106 -0.00001 0.00079 -0.00136 -0.00055 1.04050 D22 -1.86221 0.00009 0.00371 -0.00082 0.00290 -1.85930 D23 2.27706 0.00008 0.00533 -0.00131 0.00403 2.28109 D24 0.24341 0.00004 0.00607 -0.00214 0.00393 0.24734 D25 2.35639 0.00007 0.00367 -0.00071 0.00298 2.35937 D26 0.21247 0.00006 0.00529 -0.00120 0.00411 0.21657 D27 -1.82118 0.00002 0.00603 -0.00203 0.00401 -1.81717 D28 -1.72896 0.00001 -0.00370 0.00077 -0.00297 -1.73193 D29 2.39818 -0.00001 -0.00625 0.00182 -0.00444 2.39374 D30 0.36151 -0.00005 -0.00560 0.00138 -0.00424 0.35727 D31 2.27290 0.00005 -0.00684 0.00311 -0.00378 2.26911 D32 0.11685 0.00002 -0.00939 0.00416 -0.00525 0.11160 D33 -1.91982 -0.00002 -0.00874 0.00372 -0.00505 -1.92487 D34 0.37769 0.00010 0.00089 0.00066 0.00154 0.37923 D35 -1.77835 0.00007 -0.00166 0.00172 0.00007 -1.77829 D36 2.46816 0.00004 -0.00102 0.00128 0.00027 2.46842 D37 -1.20033 0.00002 -0.00767 0.00225 -0.00542 -1.20575 D38 0.90699 0.00005 -0.00782 0.00267 -0.00515 0.90184 D39 2.96056 0.00002 -0.00730 0.00202 -0.00527 2.95528 D40 1.10787 0.00002 -0.00386 0.00015 -0.00370 1.10417 D41 -3.06799 0.00005 -0.00401 0.00057 -0.00343 -3.07143 D42 -1.01443 0.00002 -0.00349 -0.00008 -0.00355 -1.01798 D43 3.03245 -0.00009 -0.00836 0.00017 -0.00821 3.02424 D44 -1.14341 -0.00007 -0.00851 0.00058 -0.00794 -1.15135 D45 0.91015 -0.00010 -0.00798 -0.00006 -0.00806 0.90209 D46 -1.11425 -0.00001 0.00723 -0.00261 0.00460 -1.10964 D47 3.09032 -0.00003 0.00616 -0.00216 0.00401 3.09433 D48 1.02374 -0.00002 0.00740 -0.00265 0.00476 1.02850 D49 2.88941 0.00003 0.00360 -0.00062 0.00294 2.89236 D50 0.81079 0.00001 0.00254 -0.00018 0.00235 0.81314 D51 -1.25578 0.00002 0.00377 -0.00067 0.00310 -1.25269 D52 0.84232 0.00004 0.00163 0.00063 0.00220 0.84452 D53 -1.23630 0.00003 0.00056 0.00107 0.00161 -1.23470 D54 2.98031 0.00004 0.00179 0.00058 0.00235 2.98266 D55 3.13907 0.00006 -0.00056 -0.00024 -0.00083 3.13824 D56 -1.47291 0.00001 -0.00079 -0.00027 -0.00132 -1.47423 D57 1.59622 0.00002 -0.00261 -0.00018 -0.00270 1.59353 D58 -1.02148 0.00010 0.00189 0.00026 0.00215 -1.01932 D59 0.64973 0.00004 0.00166 0.00023 0.00166 0.65139 D60 -2.56432 0.00005 -0.00016 0.00032 0.00029 -2.56404 D61 1.04681 0.00003 0.00083 -0.00082 -0.00005 1.04676 D62 2.71802 -0.00002 0.00059 -0.00085 -0.00054 2.71748 D63 -0.49604 -0.00001 -0.00122 -0.00076 -0.00192 -0.49796 D64 -1.90366 -0.00008 0.00144 -0.00094 0.00048 -1.90319 D65 2.22687 -0.00004 -0.00004 -0.00078 -0.00084 2.22604 D66 0.21308 -0.00006 0.00159 -0.00170 -0.00012 0.21296 D67 2.32890 -0.00009 -0.00164 0.00022 -0.00146 2.32744 D68 0.17625 -0.00004 -0.00312 0.00037 -0.00278 0.17347 D69 -1.83755 -0.00006 -0.00149 -0.00054 -0.00206 -1.83960 D70 0.38299 -0.00001 -0.00126 -0.00054 -0.00180 0.38119 D71 -1.76966 0.00003 -0.00275 -0.00039 -0.00311 -1.77277 D72 2.49973 0.00002 -0.00111 -0.00131 -0.00239 2.49734 D73 0.94823 -0.00000 0.00070 -0.00090 -0.00020 0.94803 D74 3.04126 0.00001 0.00113 -0.00103 0.00011 3.04136 D75 -1.13960 -0.00003 0.00149 -0.00160 -0.00011 -1.13971 D76 3.04535 0.00006 0.00264 -0.00086 0.00179 3.04714 D77 -1.14480 0.00007 0.00308 -0.00099 0.00209 -1.14271 D78 0.95753 0.00004 0.00343 -0.00156 0.00188 0.95941 D79 -1.30726 -0.00006 0.00625 -0.00252 0.00371 -1.30355 D80 0.78577 -0.00005 0.00668 -0.00265 0.00402 0.78979 D81 2.88810 -0.00008 0.00703 -0.00322 0.00380 2.89190 D82 -1.14624 -0.00013 0.00397 -0.00117 0.00280 -1.14344 D83 3.05063 0.00001 0.00219 0.00012 0.00233 3.05296 D84 0.99695 0.00003 0.00127 0.00062 0.00191 0.99886 D85 3.06877 -0.00010 0.00146 0.00008 0.00152 3.07029 D86 0.98245 0.00004 -0.00032 0.00137 0.00105 0.98350 D87 -1.07123 0.00006 -0.00124 0.00187 0.00063 -1.07060 D88 0.94416 -0.00011 -0.00043 0.00109 0.00062 0.94478 D89 -1.14216 0.00002 -0.00221 0.00238 0.00015 -1.14201 D90 3.08734 0.00005 -0.00313 0.00288 -0.00028 3.08707 D91 -1.69647 -0.00006 -0.00299 0.00146 -0.00159 -1.69806 D92 2.41478 -0.00012 -0.04690 -0.00223 -0.04920 2.36558 D93 0.06516 0.00003 0.00183 0.00056 0.00235 0.06751 D94 0.52021 -0.00005 -0.00584 0.00163 -0.00423 0.51598 D95 -1.65173 -0.00011 -0.04974 -0.00207 -0.05184 -1.70356 D96 2.28184 0.00004 -0.00101 0.00073 -0.00029 2.28155 D97 2.52188 -0.00010 -0.00233 -0.00002 -0.00236 2.51952 D98 0.34994 -0.00016 -0.04623 -0.00371 -0.04997 0.29998 D99 -1.99968 -0.00001 0.00250 -0.00092 0.00158 -1.99810 D100 -0.89523 0.00000 -0.00202 0.00129 -0.00071 -0.89594 D101 1.25111 -0.00007 0.00212 -0.00134 0.00077 1.25188 D102 -3.02055 0.00004 -0.00024 0.00046 0.00022 -3.02034 D103 1.16761 -0.00004 0.00007 -0.00028 -0.00018 1.16742 D104 -2.96924 -0.00011 0.00421 -0.00290 0.00130 -2.96794 D105 -0.95772 0.00000 0.00185 -0.00110 0.00075 -0.95697 D106 -3.04109 0.00002 -0.00212 0.00136 -0.00074 -3.04184 D107 -0.89475 -0.00005 0.00201 -0.00126 0.00074 -0.89401 D108 1.11676 0.00006 -0.00035 0.00054 0.00019 1.11695 D109 -0.90343 -0.00003 -0.00428 0.00110 -0.00316 -0.90659 D110 1.23203 -0.00004 -0.00320 0.00106 -0.00213 1.22990 D111 -3.02040 -0.00003 -0.00449 0.00180 -0.00268 -3.02308 D112 1.15094 -0.00001 -0.00288 0.00046 -0.00241 1.14853 D113 -2.99679 -0.00002 -0.00181 0.00043 -0.00138 -2.99817 D114 -0.96604 -0.00001 -0.00309 0.00117 -0.00193 -0.96796 D115 -3.08728 0.00002 -0.00554 0.00179 -0.00375 -3.09103 D116 -0.95182 0.00002 -0.00447 0.00176 -0.00271 -0.95454 D117 1.07893 0.00002 -0.00575 0.00250 -0.00326 1.07567 D118 -0.88296 0.00001 -0.00196 0.00060 -0.00135 -0.88431 D119 1.23872 -0.00000 -0.00390 0.00156 -0.00233 1.23640 D120 -2.99299 0.00006 -0.00423 0.00245 -0.00176 -2.99476 D121 1.16634 0.00000 -0.00218 0.00105 -0.00113 1.16521 D122 -2.99516 -0.00001 -0.00412 0.00201 -0.00211 -2.99727 D123 -0.94369 0.00006 -0.00445 0.00290 -0.00155 -0.94524 D124 -3.02438 0.00001 -0.00228 0.00099 -0.00130 -3.02568 D125 -0.90269 0.00000 -0.00422 0.00195 -0.00228 -0.90497 D126 1.14877 0.00006 -0.00455 0.00284 -0.00171 1.14706 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.022662 0.001800 NO RMS Displacement 0.003509 0.001200 NO Predicted change in Energy=-1.631895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.391039 -1.503755 -0.667091 2 16 0 -3.133466 -0.856568 0.208448 3 16 0 -3.234285 0.946420 -0.749723 4 16 0 -1.408601 1.663408 -0.133176 5 7 0 1.638251 1.487363 -0.330082 6 7 0 0.930646 -0.347227 1.794534 7 7 0 1.635681 -1.267380 -0.877887 8 6 0 1.421445 2.722224 -1.133567 9 6 0 1.764418 1.874718 1.110384 10 6 0 1.960081 0.669038 2.041980 11 6 0 -0.157922 -0.280626 2.765249 12 6 0 1.422496 -1.709258 1.602070 13 6 0 2.300514 -1.823377 0.353163 14 6 0 1.274052 -2.395989 -1.773003 15 6 0 2.562171 -0.384515 -1.640899 16 6 0 2.902925 0.850907 -0.830642 17 1 0 2.310955 3.374956 -1.054030 18 1 0 1.264821 2.437328 -2.185095 19 1 0 0.538786 3.260157 -0.770489 20 1 0 0.826143 2.394049 1.375194 21 1 0 2.601120 2.593486 1.227567 22 1 0 2.964985 0.232595 1.926355 23 1 0 1.915905 1.037397 3.085976 24 1 0 0.167197 -0.595319 3.781648 25 1 0 -0.534077 0.754358 2.814343 26 1 0 -0.984904 -0.925348 2.426506 27 1 0 0.534057 -2.353845 1.478428 28 1 0 2.001795 -2.090915 2.473800 29 1 0 3.260851 -1.310208 0.503533 30 1 0 2.545867 -2.885165 0.181763 31 1 0 0.667531 -3.124289 -1.217806 32 1 0 0.696454 -2.013909 -2.627289 33 1 0 2.195220 -2.891497 -2.133867 34 1 0 2.032934 -0.096949 -2.566782 35 1 0 3.483781 -0.935643 -1.919507 36 1 0 3.554262 0.610869 0.019166 37 1 0 3.462730 1.563878 -1.457526 38 28 0 0.125036 0.089537 -0.443343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.054622 0.000000 3 S 3.067204 2.044266 0.000000 4 S 3.211899 3.072807 2.056045 0.000000 5 N 4.270475 5.343529 4.920399 3.058279 0.000000 6 N 3.575944 4.392277 5.049101 3.637416 2.894895 7 N 3.043245 4.908528 5.351066 4.290893 2.808683 8 C 5.097702 5.946088 4.997663 3.182929 1.489119 9 C 4.952818 5.680024 5.413757 3.414549 1.496965 10 C 4.825982 5.624369 5.903557 4.131355 2.529803 11 C 3.846762 3.965199 4.829563 3.707335 3.991627 12 C 3.620401 4.840046 5.853987 4.732976 3.741409 13 C 3.843259 5.521214 6.286663 5.113876 3.444766 14 C 3.020238 5.071704 5.704727 5.134624 4.158736 15 C 4.222425 6.006929 6.013692 4.715321 2.464913 16 C 4.899930 6.358710 6.138487 4.442508 1.501679 17 H 6.136474 7.010090 6.061360 4.196722 2.130644 18 H 4.988995 5.993640 4.952278 3.457819 2.117300 19 H 5.140990 5.602783 4.426045 2.597709 2.132037 20 H 4.927444 5.254170 4.806036 2.793403 2.095129 21 H 6.026147 6.769560 6.377653 4.335266 2.139368 22 H 5.358714 6.428731 6.789837 5.041542 2.902786 23 H 5.610601 6.112562 6.422252 4.669815 3.456734 24 H 4.800483 4.871385 5.871999 4.786527 4.838169 25 H 4.237197 4.017784 4.475553 3.206093 3.891492 26 H 3.173302 3.088824 4.318758 3.665127 4.505651 27 H 3.005312 4.159977 5.482409 4.744419 4.386892 28 H 4.660609 5.746854 6.858064 5.702813 4.560481 29 H 4.800823 6.417176 6.989264 5.572394 3.339782 30 H 4.257708 6.030816 6.997062 6.035439 4.494970 31 H 2.677150 4.650198 5.658087 5.329990 4.795590 32 H 2.908653 4.903991 5.266832 4.916759 4.292208 33 H 4.115643 6.166220 6.791538 6.143081 4.768466 34 H 4.160712 5.913595 5.668679 4.567873 2.769232 35 H 5.065093 6.951431 7.074105 5.820777 3.435580 36 H 5.422046 6.849445 6.840187 5.075535 2.135723 37 H 5.796053 7.221068 6.762562 5.049126 2.146091 38 Ni 2.210685 3.455109 3.480396 2.219305 2.063144 6 7 8 9 10 6 N 0.000000 7 N 2.913004 0.000000 8 C 4.270385 4.003524 0.000000 9 C 2.469874 3.720561 2.423059 0.000000 10 C 1.467570 3.518603 3.819659 1.536170 0.000000 11 C 1.460035 4.178891 5.168391 3.328584 2.431237 12 C 1.460852 2.528021 5.207854 3.633669 2.477662 13 C 2.476512 1.505530 4.862675 3.812701 3.029873 14 C 4.128278 1.485183 5.160107 5.176227 4.941571 15 C 3.803349 1.489974 3.348203 3.648301 3.877639 16 C 3.495277 2.468862 2.405904 2.472240 3.028859 17 H 4.886126 4.694497 1.106171 2.689630 4.126789 18 H 4.868559 3.946035 1.100640 3.380283 4.634479 19 H 4.443660 4.659753 1.095575 2.638048 4.079700 20 H 2.775132 4.374675 2.599224 1.104621 2.169350 21 H 3.429246 4.502366 2.642568 1.109247 2.185795 22 H 2.119459 3.446845 4.236022 2.191743 1.101673 23 H 2.134418 4.593771 4.570304 2.151050 1.107957 24 H 2.143135 4.931468 6.061235 3.973392 2.799907 25 H 2.097358 4.735803 4.825201 3.072745 2.612403 26 H 2.098320 4.231249 5.636437 4.139000 3.370885 27 H 2.069716 2.818901 5.777235 4.419275 3.389537 28 H 2.156203 3.470743 6.042864 4.200178 2.793842 29 H 2.832644 2.133386 4.724830 3.570901 2.824223 30 H 3.413371 2.137412 5.868324 4.912178 4.054123 31 H 4.105545 2.121550 5.895523 5.622607 5.165871 32 H 4.731300 2.121288 5.018742 5.498379 5.531458 33 H 4.848174 2.127987 5.754405 5.781657 5.492759 34 H 4.505414 2.092865 3.221142 4.181044 4.672550 35 H 4.545199 2.147207 4.272109 4.476001 4.537625 36 H 3.309568 2.830808 3.214890 2.447777 2.576154 37 H 4.543090 3.419080 2.369294 3.094357 3.912190 38 Ni 2.418236 2.076560 3.014652 2.878978 3.143253 11 12 13 14 15 11 C 0.000000 12 C 2.427281 0.000000 13 C 3.773877 1.530918 0.000000 14 C 5.207787 3.447428 2.429422 0.000000 15 C 5.179173 3.683837 2.472867 2.392223 0.000000 16 C 4.855881 3.829387 2.985982 3.752813 1.516211 17 H 5.834854 5.804607 5.385441 5.907275 3.813286 18 H 5.823863 5.617976 5.066460 4.850862 3.153104 19 H 5.052127 5.577191 5.496234 5.791169 4.258560 20 H 3.170886 4.152618 4.583121 5.749455 4.453204 21 H 4.270514 4.476942 4.512608 5.971549 4.134986 22 H 3.274093 2.501045 2.672728 4.842929 3.642579 23 H 2.478065 3.160624 3.974950 5.984129 4.978237 24 H 1.112565 2.750854 4.220626 5.943206 5.931640 25 H 1.102313 3.371526 4.553793 5.851305 5.543732 26 H 1.101959 2.662665 3.987378 4.990145 5.423839 27 H 2.536332 1.104583 2.160553 3.334843 4.209716 28 H 2.833102 1.114075 2.158220 4.319493 4.489607 29 H 4.226512 2.178434 1.099182 3.210749 2.437960 30 H 4.557247 2.159165 1.103164 2.382839 3.094449 31 H 4.963116 3.244070 2.612843 1.098423 3.357831 32 H 5.728324 4.302026 3.390045 1.099731 2.666232 33 H 6.029532 3.993998 2.708742 1.106481 2.581207 34 H 5.767507 4.511264 3.402680 2.547856 1.104557 35 H 5.969756 4.153178 2.711682 2.652730 1.109382 36 H 4.702769 3.526046 2.758440 4.177610 2.175052 37 H 5.860302 4.923119 4.012834 4.535458 2.154267 38 Ni 3.242244 3.017081 3.004391 3.044023 2.756537 16 17 18 19 20 16 C 0.000000 17 H 2.602144 0.000000 18 H 2.652293 1.803566 0.000000 19 H 3.375982 1.798376 1.790331 0.000000 20 H 3.400004 3.011308 3.587474 2.331667 0.000000 21 H 2.713650 2.429111 3.668289 2.947864 1.792237 22 H 2.826162 4.380055 4.965423 4.724990 3.090357 23 H 4.043376 4.770734 5.492533 4.659339 2.440258 24 H 5.554188 6.613817 6.782607 5.977017 3.893784 25 H 5.010811 5.470472 5.573402 4.503453 2.570980 26 H 5.373949 6.439678 6.134797 5.482779 3.924736 27 H 4.605842 6.510751 6.075422 6.047699 4.757990 28 H 4.515052 6.512827 6.538610 6.426490 4.764871 29 H 2.564869 5.027830 5.025623 5.470009 4.517645 30 H 3.887248 6.385256 5.964229 6.534534 5.679070 31 H 4.577016 6.705808 5.676618 6.401392 6.099251 32 H 4.037775 5.841372 4.509112 5.593598 5.955400 33 H 4.025522 6.359865 5.409680 6.515014 6.490368 34 H 2.160902 3.797347 2.675489 4.090147 4.816699 35 H 2.171355 4.550367 4.046140 5.253377 5.385624 36 H 1.097284 3.215236 3.665550 4.090889 3.530039 37 H 1.102130 2.183895 2.474485 3.449467 3.957913 38 Ni 2.906261 3.993139 3.137664 3.214194 3.018179 21 22 23 24 25 21 H 0.000000 22 H 2.488877 0.000000 23 H 2.518852 1.758692 0.000000 24 H 4.755606 3.457625 2.491525 0.000000 25 H 3.966070 3.647492 2.481191 1.802524 0.000000 26 H 5.165193 4.146397 3.563981 1.809051 1.781874 27 H 5.367659 3.577670 3.999280 2.920929 3.547746 28 H 4.884251 2.574128 3.188805 2.704261 3.826512 29 H 4.024711 2.119481 3.740207 4.563749 4.899363 30 H 5.577847 3.597178 4.921159 4.884736 5.446344 31 H 6.512417 5.141276 6.115604 5.624996 5.722412 32 H 6.302044 5.561356 6.590822 6.585362 6.228071 33 H 6.445854 5.180530 6.539189 6.661729 6.725036 34 H 4.685975 4.600608 5.766638 6.635655 6.022523 35 H 4.810189 4.052726 5.604105 6.604447 6.434953 36 H 2.509877 2.031676 3.503065 5.204168 4.954606 37 H 3.002031 3.670247 4.828381 6.555274 5.905815 38 Ni 3.897781 3.701519 4.069612 4.280345 3.389533 26 27 28 29 30 26 H 0.000000 27 H 2.290567 0.000000 28 H 3.206424 1.792806 0.000000 29 H 4.676792 3.078150 2.465092 0.000000 30 H 4.620184 2.451739 2.486017 1.759326 0.000000 31 H 4.565841 2.807326 4.059074 3.602667 2.354596 32 H 5.436247 4.122965 5.266019 4.107721 3.474218 33 H 5.897113 4.012133 4.680699 3.254523 2.342037 34 H 5.892922 4.868669 5.420732 3.522302 3.948639 35 H 6.233545 4.717853 4.778293 2.461935 3.015901 36 H 5.362768 4.476674 3.966739 2.002808 3.642191 37 H 6.408073 5.704867 5.563018 3.485237 4.829274 38 Ni 3.240061 3.135381 4.097111 3.562190 3.885877 31 32 33 34 35 31 H 0.000000 32 H 1.794553 0.000000 33 H 1.796439 1.805526 0.000000 34 H 3.584529 2.337643 2.832534 0.000000 35 H 3.635082 3.071287 2.351957 1.796476 0.000000 36 H 4.880033 4.696834 4.330025 3.082624 2.480952 37 H 5.463471 4.671315 4.681280 2.456239 2.541943 38 Ni 3.350041 3.085552 4.003761 2.860742 3.809360 36 37 38 36 H 0.000000 37 H 1.759893 0.000000 38 Ni 3.499327 3.787142 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.472398 -1.545333 -0.518977 2 16 0 -3.178631 -0.911728 0.434323 3 16 0 -3.357212 0.874293 -0.544073 4 16 0 -1.514621 1.629125 -0.031811 5 7 0 1.520835 1.497429 -0.380712 6 7 0 0.951661 -0.314544 1.804055 7 7 0 1.535520 -1.265238 -0.886833 8 6 0 1.243531 2.716073 -1.190333 9 6 0 1.713374 1.909144 1.045585 10 6 0 1.975570 0.721346 1.983778 11 6 0 -0.087346 -0.249730 2.827757 12 6 0 1.455310 -1.671601 1.607025 13 6 0 2.270768 -1.791539 0.316926 14 6 0 1.147541 -2.413173 -1.745602 15 6 0 2.407689 -0.380094 -1.708942 16 6 0 2.768787 0.872979 -0.935435 17 1 0 2.125153 3.383722 -1.165788 18 1 0 1.038582 2.412392 -2.228207 19 1 0 0.371708 3.245818 -0.790861 20 1 0 0.781346 2.417893 1.350029 21 1 0 2.543089 2.642579 1.109430 22 1 0 2.980328 0.298831 1.823695 23 1 0 1.978259 1.105230 3.023102 24 1 0 0.293869 -0.543421 3.830863 25 1 0 -0.477381 0.779919 2.880580 26 1 0 -0.919773 -0.912446 2.541073 27 1 0 0.572394 -2.331778 1.538261 28 1 0 2.084121 -2.030546 2.453735 29 1 0 3.228978 -1.261213 0.410672 30 1 0 2.524434 -2.851931 0.149016 31 1 0 0.581853 -3.142060 -1.149570 32 1 0 0.521305 -2.053508 -2.574986 33 1 0 2.057239 -2.899870 -2.145449 34 1 0 1.827666 -0.115285 -2.610882 35 1 0 3.322897 -0.921106 -2.025848 36 1 0 3.466112 0.656398 -0.116373 37 1 0 3.284448 1.584694 -1.600451 38 28 0 0.026846 0.074643 -0.396199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4527331 0.2770833 0.2517836 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2699.9147907182 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51012 LenP2D= 106094. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.91D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.003292 0.000308 0.000162 Ang= 0.38 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18273072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1438 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1606 1190. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 4 DX= 2.41D-02 DF= -1.34D-08 DXR= 1.97D-02 DFR= 3.87D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=2.34D-05 Max=3.41D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.53D-06 Max=1.75D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-05 Max=2.51D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.29D-05 Max=2.62D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.99D-06 Max=7.86D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.68D-06 Max=6.00D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-06 Max=3.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.41D-06 Max=9.93D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-06 Max=8.21D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.95D-07 Max=4.45D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.92D-07 Max=1.45D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.25D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.81D-08 Max=3.15D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.58D-08 Max=2.05D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.14D-08 Max=1.29D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.29D-08 Max=7.28D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=7.70D-09 Max=3.60D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 16 iterations. Minimum is close to point 2 DX= 8.39D-06 DF= 0.00D+00 DXR= 8.39D-06 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-08 Max=2.83D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.11D-08 Max=7.46D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.80D-08 Max=4.83D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.64D-08 Max=5.79D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.86D-08 Max=1.68D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.78D-09 Max=7.03D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.47D-09 Max=4.87D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.25D-09 Max=1.79D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.97D-09 Max=1.39D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-09 Max=1.64D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.17D-10 Max=3.25D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.94D-10 Max=2.17D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.71D-10 Max=1.07D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.51D-11 Max=3.45D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.90D-11 Max=2.64D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.39D-11 Max=1.99D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.55D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.63D-12 Max=6.57D-10 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=4.91D-12 Max=2.60D-10 NDo= 1 Linear equations converged to 4.861D-11 4.861D-10 after 18 iterations. Error on total polarization charges = 0.02139 SCF Done: E(RMN15L) = -3620.52708933 a.u. after 5 cycles Convg = 0.1210D-09 45 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51012 LenP2D= 106094. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013613 -0.000434403 -0.000239710 2 16 -0.000051593 -0.000332904 0.000391282 3 16 -0.000568844 0.000497903 -0.000417089 4 16 0.001172844 0.000143316 0.000741428 5 7 0.000261670 -0.000007283 0.000077716 6 7 -0.000141393 0.000467432 -0.000833242 7 7 0.000253050 0.000490700 0.001376110 8 6 0.000004422 -0.000209286 0.000031862 9 6 -0.000065590 0.000086482 0.000083448 10 6 0.000458176 0.000314421 0.000457209 11 6 -0.000008071 0.000007438 0.000338810 12 6 0.000061524 -0.000223376 0.000043276 13 6 0.000074532 -0.000060501 -0.000444285 14 6 0.000190908 0.000063256 0.000047049 15 6 0.000274678 0.000044991 0.000121052 16 6 -0.000391995 0.000183948 -0.000090598 17 1 -0.000042575 0.000056631 0.000040059 18 1 -0.000025672 -0.000001134 0.000008885 19 1 -0.000017137 0.000025934 -0.000070341 20 1 -0.000063588 -0.000018515 -0.000141196 21 1 -0.000011843 -0.000128020 0.000046553 22 1 -0.000059299 -0.000127810 -0.000113222 23 1 -0.000004589 -0.000051749 -0.000097637 24 1 0.000004644 0.000014620 -0.000098423 25 1 0.000006988 -0.000029437 -0.000044709 26 1 -0.000103841 -0.000062919 -0.000109008 27 1 -0.000042388 0.000009489 -0.000030646 28 1 -0.000041972 0.000112682 -0.000010028 29 1 0.000048447 -0.000003102 0.000049233 30 1 -0.000015184 0.000070135 0.000045941 31 1 -0.000051809 -0.000042018 0.000000701 32 1 -0.000012678 -0.000034654 -0.000040408 33 1 -0.000037363 0.000035056 -0.000062782 34 1 0.000030742 0.000138465 -0.000047709 35 1 -0.000164881 -0.000211055 -0.000067448 36 1 0.000021066 -0.000077008 0.000071482 37 1 -0.000148513 -0.000017374 -0.000041089 38 28 -0.000779261 -0.000690351 -0.000972526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376110 RMS 0.000296869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554836 RMS 0.000101879 Search for a local minimum. Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.94D-05 DEPred=-1.63D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.5485D+00 3.1207D-01 Trust test= 1.19D+00 RLast= 1.04D-01 DXMaxT set to 9.21D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00089 0.00601 0.00638 0.00653 0.00700 Eigenvalues --- 0.00732 0.00798 0.00946 0.01479 0.01767 Eigenvalues --- 0.01998 0.02169 0.02669 0.02936 0.03284 Eigenvalues --- 0.03810 0.04006 0.04205 0.04388 0.04536 Eigenvalues --- 0.04858 0.04911 0.05058 0.05183 0.05394 Eigenvalues --- 0.05500 0.05671 0.05824 0.06021 0.06036 Eigenvalues --- 0.06069 0.06121 0.06335 0.06727 0.07179 Eigenvalues --- 0.07411 0.07490 0.07547 0.07849 0.08109 Eigenvalues --- 0.08145 0.08189 0.08255 0.08523 0.08878 Eigenvalues --- 0.09160 0.09424 0.09576 0.10099 0.10448 Eigenvalues --- 0.10983 0.11536 0.12042 0.12600 0.13232 Eigenvalues --- 0.14254 0.15479 0.15932 0.15979 0.15998 Eigenvalues --- 0.15999 0.16010 0.16022 0.16091 0.16141 Eigenvalues --- 0.16246 0.16902 0.17642 0.19367 0.22124 Eigenvalues --- 0.24418 0.27550 0.27847 0.28008 0.28350 Eigenvalues --- 0.28579 0.29762 0.31105 0.32271 0.32555 Eigenvalues --- 0.32616 0.32675 0.32709 0.32748 0.32817 Eigenvalues --- 0.32888 0.32964 0.33085 0.33148 0.33195 Eigenvalues --- 0.33212 0.33245 0.33486 0.33505 0.33525 Eigenvalues --- 0.33570 0.33603 0.33693 0.33725 0.33847 Eigenvalues --- 0.33936 0.34545 0.34660 0.34983 0.35736 Eigenvalues --- 0.36427 0.37859 0.85660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-3.27058210D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.75049 -2.00000 0.16420 -0.01362 0.08002 RFO-DIIS coefs: 0.03576 -0.01685 Iteration 1 RMS(Cart)= 0.00459598 RMS(Int)= 0.00012892 Iteration 2 RMS(Cart)= 0.00019360 RMS(Int)= 0.00004553 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88267 0.00028 0.00182 0.00043 0.00223 3.88490 R2 4.17759 0.00037 -0.00424 0.00364 -0.00059 4.17700 R3 3.86310 0.00055 -0.00514 0.00247 -0.00267 3.86043 R4 3.88536 0.00040 -0.00147 0.00145 -0.00004 3.88532 R5 4.19388 -0.00033 0.00126 -0.00179 -0.00051 4.19337 R6 2.81403 -0.00010 0.00057 -0.00032 0.00024 2.81427 R7 2.82885 -0.00006 -0.00071 0.00011 -0.00057 2.82829 R8 2.83776 -0.00026 0.00029 -0.00053 -0.00021 2.83755 R9 2.77330 0.00021 -0.00021 0.00045 0.00023 2.77353 R10 2.75907 0.00013 -0.00028 0.00035 0.00008 2.75914 R11 2.76061 0.00013 -0.00016 0.00041 0.00027 2.76088 R12 4.56980 -0.00046 0.00341 -0.00270 0.00067 4.57047 R13 2.84504 -0.00028 -0.00010 -0.00019 -0.00027 2.84477 R14 2.80659 -0.00000 -0.00128 0.00066 -0.00062 2.80597 R15 2.81564 -0.00008 -0.00207 0.00083 -0.00125 2.81439 R16 3.92413 -0.00030 -0.00150 -0.00224 -0.00377 3.92036 R17 2.09036 0.00000 -0.00014 0.00012 -0.00002 2.09034 R18 2.07991 -0.00001 0.00001 0.00001 0.00001 2.07992 R19 2.07034 0.00000 -0.00020 0.00004 -0.00016 2.07018 R20 2.90294 -0.00009 0.00073 -0.00033 0.00039 2.90333 R21 2.08743 0.00001 0.00016 -0.00012 0.00005 2.08748 R22 2.09617 -0.00009 -0.00012 -0.00005 -0.00017 2.09600 R23 2.08186 0.00001 0.00028 -0.00020 0.00008 2.08194 R24 2.09374 -0.00011 -0.00015 -0.00014 -0.00029 2.09344 R25 2.10244 -0.00009 0.00008 -0.00020 -0.00011 2.10233 R26 2.08307 -0.00003 -0.00015 -0.00004 -0.00020 2.08287 R27 2.08240 0.00015 0.00038 0.00001 0.00039 2.08279 R28 2.89302 -0.00001 -0.00101 0.00025 -0.00077 2.89225 R29 2.08736 0.00003 0.00035 -0.00012 0.00023 2.08759 R30 2.10530 -0.00007 0.00027 -0.00012 0.00015 2.10544 R31 2.07715 0.00005 -0.00017 0.00020 0.00003 2.07718 R32 2.08468 -0.00008 0.00020 -0.00024 -0.00003 2.08464 R33 2.07572 0.00006 -0.00008 0.00009 0.00000 2.07572 R34 2.07819 0.00003 -0.00001 0.00010 0.00009 2.07828 R35 2.09095 -0.00003 0.00016 -0.00009 0.00007 2.09102 R36 2.86522 -0.00009 -0.00064 0.00012 -0.00049 2.86473 R37 2.08731 0.00006 -0.00007 0.00015 0.00009 2.08739 R38 2.09643 -0.00001 0.00038 -0.00017 0.00021 2.09664 R39 2.07357 0.00009 -0.00022 0.00021 -0.00001 2.07355 R40 2.08272 -0.00006 0.00004 -0.00015 -0.00010 2.08262 A1 1.88750 -0.00018 0.00073 -0.00087 -0.00007 1.88744 A2 1.69099 0.00018 0.00031 0.00064 0.00088 1.69187 A3 1.69433 -0.00034 0.00038 -0.00028 0.00007 1.69440 A4 1.90118 0.00031 -0.00147 0.00056 -0.00084 1.90034 A5 1.89325 0.00002 0.00118 -0.00015 0.00101 1.89427 A6 1.86944 0.00000 -0.00116 0.00016 -0.00100 1.86844 A7 1.93847 0.00001 -0.00136 0.00074 -0.00058 1.93789 A8 1.95984 -0.00003 0.00115 -0.00028 0.00087 1.96071 A9 2.01715 0.00001 0.00122 -0.00079 0.00048 2.01763 A10 1.83863 0.00013 0.00115 0.00130 0.00241 1.84105 A11 1.96184 -0.00002 -0.00172 -0.00020 -0.00194 1.95990 A12 1.93762 -0.00003 0.00435 -0.00075 0.00361 1.94122 A13 1.73011 -0.00006 -0.00646 0.00096 -0.00551 1.72459 A14 1.89621 -0.00005 -0.00007 0.00046 0.00040 1.89661 A15 1.94225 0.00003 0.00221 -0.00107 0.00113 1.94338 A16 1.97301 0.00013 -0.00358 0.00122 -0.00238 1.97063 A17 1.86820 -0.00002 0.00143 -0.00098 0.00046 1.86866 A18 2.03258 0.00001 -0.00033 -0.00064 -0.00094 2.03164 A19 1.74399 -0.00011 0.00095 0.00079 0.00172 1.74571 A20 1.91076 0.00004 -0.00003 0.00015 0.00013 1.91089 A21 1.89818 -0.00002 -0.00042 -0.00004 -0.00046 1.89771 A22 1.92373 0.00008 -0.00006 0.00041 0.00035 1.92408 A23 1.91332 0.00002 -0.00017 0.00012 -0.00005 1.91327 A24 1.91165 -0.00006 0.00049 -0.00027 0.00022 1.91187 A25 1.90611 -0.00006 0.00018 -0.00036 -0.00019 1.90592 A26 1.97273 -0.00001 -0.00029 -0.00040 -0.00070 1.97203 A27 1.85537 -0.00010 0.00055 -0.00011 0.00044 1.85580 A28 1.91017 0.00006 0.00007 0.00017 0.00025 1.91042 A29 1.90901 0.00009 -0.00036 0.00017 -0.00018 1.90883 A30 1.92669 -0.00007 0.00019 -0.00018 -0.00001 1.92669 A31 1.88677 0.00004 -0.00014 0.00040 0.00025 1.88702 A32 1.93040 -0.00025 -0.00072 -0.00028 -0.00100 1.92940 A33 1.92603 -0.00002 0.00067 -0.00076 -0.00009 1.92594 A34 1.94028 0.00008 -0.00018 0.00016 -0.00002 1.94026 A35 1.94278 0.00016 0.00153 -0.00087 0.00065 1.94343 A36 1.88117 0.00005 -0.00091 0.00109 0.00019 1.88136 A37 1.84105 0.00000 -0.00039 0.00075 0.00036 1.84141 A38 1.95693 -0.00002 0.00042 -0.00038 0.00004 1.95698 A39 1.90378 -0.00003 -0.00013 0.00014 0.00001 1.90379 A40 1.90547 -0.00007 -0.00076 0.00009 -0.00068 1.90480 A41 1.90139 0.00004 0.00025 0.00018 0.00043 1.90182 A42 1.91202 0.00006 0.00006 0.00022 0.00029 1.91231 A43 1.88277 0.00001 0.00015 -0.00025 -0.00010 1.88267 A44 1.94989 0.00002 0.00259 -0.00065 0.00198 1.95187 A45 1.86296 -0.00001 -0.00035 -0.00006 -0.00043 1.86253 A46 1.97293 -0.00007 -0.00033 -0.00021 -0.00055 1.97238 A47 1.90337 -0.00002 -0.00050 -0.00005 -0.00058 1.90279 A48 1.89080 0.00005 -0.00110 0.00071 -0.00038 1.89042 A49 1.88169 0.00003 -0.00041 0.00029 -0.00012 1.88157 A50 1.96738 -0.00016 0.00116 -0.00096 0.00018 1.96756 A51 1.90208 0.00008 0.00009 0.00042 0.00051 1.90260 A52 1.90352 0.00007 -0.00073 0.00069 -0.00004 1.90349 A53 1.93336 0.00001 0.00074 -0.00010 0.00064 1.93400 A54 1.90292 0.00004 -0.00108 0.00008 -0.00099 1.90193 A55 1.85073 -0.00003 -0.00030 -0.00005 -0.00036 1.85038 A56 1.91099 0.00003 0.00022 -0.00003 0.00018 1.91117 A57 1.90928 0.00004 -0.00014 0.00033 0.00019 1.90946 A58 1.91151 0.00003 0.00005 0.00022 0.00027 1.91177 A59 1.91027 -0.00004 0.00024 -0.00038 -0.00014 1.91013 A60 1.90458 -0.00000 -0.00006 0.00015 0.00010 1.90467 A61 1.91718 -0.00006 -0.00031 -0.00029 -0.00059 1.91658 A62 1.92718 -0.00002 -0.00055 0.00007 -0.00049 1.92669 A63 1.86042 0.00007 0.00044 -0.00011 0.00033 1.86075 A64 1.92923 -0.00013 0.00052 -0.00071 -0.00019 1.92905 A65 1.92144 -0.00015 0.00022 -0.00039 -0.00017 1.92127 A66 1.93082 0.00024 -0.00052 0.00127 0.00076 1.93158 A67 1.89322 -0.00002 -0.00006 -0.00020 -0.00026 1.89295 A68 1.91155 0.00006 -0.00040 -0.00047 -0.00088 1.91067 A69 1.91183 -0.00005 -0.00024 0.00037 0.00013 1.91196 A70 1.92110 -0.00001 -0.00037 0.00042 0.00005 1.92115 A71 1.94876 0.00001 -0.00081 0.00023 -0.00057 1.94820 A72 1.91484 -0.00009 0.00141 -0.00064 0.00076 1.91560 A73 1.85514 0.00007 0.00044 0.00012 0.00057 1.85570 A74 1.62217 0.00002 0.00022 0.00059 0.00070 1.62287 A75 1.76395 0.00006 0.00626 0.00145 0.00769 1.77164 A76 1.57756 -0.00004 0.00328 -0.00052 0.00262 1.58018 A77 1.80181 -0.00006 -0.01062 -0.00128 -0.01169 1.79012 A78 3.04531 0.00003 0.00329 0.00111 0.00400 3.04931 A79 1.40330 0.00003 0.00299 -0.00027 0.00275 1.40605 D1 0.89280 0.00007 -0.00263 -0.00071 -0.00324 0.88955 D2 -0.36947 -0.00001 0.00429 0.00036 0.00456 -0.36491 D3 1.44747 -0.00006 -0.00590 -0.00068 -0.00648 1.44099 D4 2.84890 -0.00003 -0.00239 -0.00110 -0.00335 2.84556 D5 -1.00257 0.00007 -0.00021 0.00033 0.00013 -1.00245 D6 0.82927 -0.00006 0.00306 -0.00039 0.00269 0.83196 D7 -0.28223 -0.00004 -0.00360 -0.00017 -0.00375 -0.28597 D8 -2.06414 -0.00010 -0.00903 -0.00169 -0.01065 -2.07478 D9 1.93560 0.00003 0.06729 0.00956 0.07686 2.01246 D10 1.11284 -0.00003 -0.00205 -0.00076 -0.00279 1.11006 D11 -3.08015 0.00001 -0.00252 -0.00055 -0.00305 -3.08320 D12 -0.99101 -0.00002 -0.00260 -0.00077 -0.00336 -0.99437 D13 -0.98084 -0.00006 -0.00043 -0.00165 -0.00209 -0.98293 D14 1.10935 -0.00002 -0.00090 -0.00144 -0.00236 1.10699 D15 -3.08469 -0.00005 -0.00098 -0.00167 -0.00266 -3.08735 D16 3.11859 -0.00001 0.00063 -0.00148 -0.00084 3.11775 D17 1.02421 -0.00004 0.00087 -0.00138 -0.00050 1.02372 D18 -1.00955 -0.00007 0.00071 -0.00187 -0.00116 -1.01071 D19 -1.11454 0.00002 -0.00085 -0.00094 -0.00177 -1.11631 D20 3.07427 -0.00001 -0.00060 -0.00084 -0.00143 3.07284 D21 1.04050 -0.00004 -0.00076 -0.00133 -0.00209 1.03842 D22 -1.85930 0.00010 0.00409 0.00012 0.00422 -1.85508 D23 2.28109 0.00008 0.00552 -0.00011 0.00541 2.28650 D24 0.24734 0.00003 0.00534 -0.00071 0.00463 0.25197 D25 2.35937 0.00006 0.00412 -0.00022 0.00392 2.36329 D26 0.21657 0.00004 0.00555 -0.00044 0.00511 0.22169 D27 -1.81717 -0.00001 0.00537 -0.00105 0.00433 -1.81284 D28 -1.73193 0.00004 -0.00395 -0.00039 -0.00438 -1.73631 D29 2.39374 0.00002 -0.00588 0.00144 -0.00445 2.38929 D30 0.35727 -0.00002 -0.00570 0.00089 -0.00482 0.35245 D31 2.26911 0.00008 -0.00375 0.00093 -0.00286 2.26626 D32 0.11160 0.00007 -0.00568 0.00276 -0.00293 0.10867 D33 -1.92487 0.00003 -0.00550 0.00221 -0.00330 -1.92817 D34 0.37923 0.00007 0.00273 -0.00063 0.00208 0.38131 D35 -1.77829 0.00005 0.00081 0.00120 0.00201 -1.77627 D36 2.46842 0.00002 0.00098 0.00065 0.00164 2.47006 D37 -1.20575 0.00004 -0.00667 0.00019 -0.00649 -1.21224 D38 0.90184 0.00007 -0.00617 0.00026 -0.00591 0.89592 D39 2.95528 0.00003 -0.00650 0.00009 -0.00641 2.94887 D40 1.10417 0.00002 -0.00544 -0.00139 -0.00680 1.09737 D41 -3.07143 0.00004 -0.00494 -0.00131 -0.00623 -3.07765 D42 -1.01798 0.00000 -0.00527 -0.00148 -0.00673 -1.02471 D43 3.02424 -0.00008 -0.01174 -0.00077 -0.01252 3.01173 D44 -1.15135 -0.00006 -0.01124 -0.00069 -0.01194 -1.16330 D45 0.90209 -0.00010 -0.01157 -0.00086 -0.01244 0.88965 D46 -1.10964 -0.00007 0.00561 -0.00202 0.00356 -1.10608 D47 3.09433 -0.00006 0.00496 -0.00155 0.00341 3.09774 D48 1.02850 -0.00005 0.00589 -0.00174 0.00415 1.03265 D49 2.89236 -0.00002 0.00444 -0.00066 0.00374 2.89610 D50 0.81314 -0.00001 0.00379 -0.00019 0.00359 0.81673 D51 -1.25269 0.00000 0.00471 -0.00038 0.00433 -1.24835 D52 0.84452 0.00005 0.00365 -0.00024 0.00336 0.84788 D53 -1.23470 0.00006 0.00300 0.00023 0.00321 -1.23149 D54 2.98266 0.00008 0.00393 0.00004 0.00395 2.98661 D55 3.13824 -0.00000 -0.00117 -0.00077 -0.00198 3.13626 D56 -1.47423 0.00002 -0.00166 -0.00005 -0.00193 -1.47616 D57 1.59353 0.00004 -0.00406 0.00008 -0.00392 1.58961 D58 -1.01932 0.00002 0.00335 -0.00072 0.00263 -1.01669 D59 0.65139 0.00005 0.00286 -0.00001 0.00268 0.65407 D60 -2.56404 0.00006 0.00046 0.00012 0.00069 -2.56335 D61 1.04676 -0.00004 -0.00029 -0.00074 -0.00107 1.04569 D62 2.71748 -0.00001 -0.00078 -0.00003 -0.00103 2.71645 D63 -0.49796 0.00000 -0.00318 0.00010 -0.00301 -0.50097 D64 -1.90319 -0.00006 0.00061 -0.00038 0.00022 -1.90297 D65 2.22604 -0.00002 -0.00121 0.00011 -0.00110 2.22493 D66 0.21296 -0.00007 -0.00050 -0.00043 -0.00094 0.21202 D67 2.32744 -0.00003 -0.00238 0.00117 -0.00124 2.32619 D68 0.17347 0.00001 -0.00420 0.00166 -0.00257 0.17091 D69 -1.83960 -0.00003 -0.00349 0.00111 -0.00240 -1.84201 D70 0.38119 0.00001 -0.00281 0.00014 -0.00266 0.37853 D71 -1.77277 0.00006 -0.00463 0.00063 -0.00398 -1.77675 D72 2.49734 0.00001 -0.00392 0.00008 -0.00382 2.49352 D73 0.94803 0.00006 -0.00045 0.00069 0.00024 0.94826 D74 3.04136 0.00005 -0.00011 0.00040 0.00029 3.04166 D75 -1.13971 0.00002 -0.00055 0.00039 -0.00015 -1.13986 D76 3.04714 0.00005 0.00295 -0.00090 0.00206 3.04920 D77 -1.14271 0.00004 0.00329 -0.00118 0.00211 -1.14060 D78 0.95941 0.00001 0.00286 -0.00120 0.00167 0.96107 D79 -1.30355 -0.00009 0.00489 -0.00089 0.00398 -1.29956 D80 0.78979 -0.00010 0.00523 -0.00118 0.00404 0.79383 D81 2.89190 -0.00013 0.00479 -0.00119 0.00359 2.89550 D82 -1.14344 -0.00017 0.00412 -0.00094 0.00318 -1.14026 D83 3.05296 -0.00002 0.00390 -0.00045 0.00346 3.05642 D84 0.99886 0.00004 0.00344 0.00023 0.00368 1.00254 D85 3.07029 -0.00011 0.00210 -0.00029 0.00178 3.07208 D86 0.98350 0.00003 0.00187 0.00020 0.00207 0.98557 D87 -1.07060 0.00009 0.00142 0.00088 0.00229 -1.06831 D88 0.94478 -0.00007 0.00145 0.00044 0.00185 0.94663 D89 -1.14201 0.00008 0.00122 0.00093 0.00213 -1.13988 D90 3.08707 0.00014 0.00077 0.00161 0.00235 3.08942 D91 -1.69806 -0.00006 -0.00204 -0.00179 -0.00388 -1.70194 D92 2.36558 -0.00013 -0.07266 -0.01153 -0.08424 2.28134 D93 0.06751 0.00000 0.00367 -0.00022 0.00341 0.07092 D94 0.51598 0.00000 -0.00582 -0.00057 -0.00639 0.50959 D95 -1.70356 -0.00007 -0.07644 -0.01031 -0.08676 -1.79032 D96 2.28155 0.00006 -0.00010 0.00100 0.00089 2.28244 D97 2.51952 -0.00008 -0.00364 -0.00152 -0.00517 2.51436 D98 0.29998 -0.00016 -0.07426 -0.01126 -0.08553 0.21445 D99 -1.99810 -0.00002 0.00207 0.00006 0.00212 -1.99597 D100 -0.89594 0.00004 -0.00060 0.00075 0.00017 -0.89577 D101 1.25188 -0.00005 0.00083 -0.00103 -0.00020 1.25168 D102 -3.02034 0.00007 0.00066 0.00003 0.00069 -3.01965 D103 1.16742 -0.00004 -0.00033 0.00048 0.00016 1.16758 D104 -2.96794 -0.00013 0.00109 -0.00131 -0.00022 -2.96816 D105 -0.95697 -0.00001 0.00092 -0.00024 0.00068 -0.95630 D106 -3.04184 0.00002 -0.00062 0.00095 0.00035 -3.04149 D107 -0.89401 -0.00007 0.00081 -0.00083 -0.00002 -0.89403 D108 1.11695 0.00005 0.00064 0.00024 0.00087 1.11782 D109 -0.90659 -0.00001 -0.00423 0.00093 -0.00328 -0.90987 D110 1.22990 -0.00001 -0.00273 0.00071 -0.00201 1.22789 D111 -3.02308 -0.00002 -0.00331 0.00064 -0.00266 -3.02574 D112 1.14853 -0.00001 -0.00342 0.00043 -0.00299 1.14554 D113 -2.99817 -0.00002 -0.00192 0.00021 -0.00171 -2.99989 D114 -0.96796 -0.00002 -0.00250 0.00013 -0.00237 -0.97033 D115 -3.09103 0.00004 -0.00479 0.00114 -0.00366 -3.09468 D116 -0.95454 0.00004 -0.00329 0.00091 -0.00239 -0.95692 D117 1.07567 0.00003 -0.00387 0.00084 -0.00304 1.07263 D118 -0.88431 0.00004 -0.00249 0.00103 -0.00146 -0.88577 D119 1.23640 0.00003 -0.00361 0.00133 -0.00227 1.23412 D120 -2.99476 0.00007 -0.00266 0.00122 -0.00144 -2.99619 D121 1.16521 0.00003 -0.00215 0.00071 -0.00146 1.16375 D122 -2.99727 0.00001 -0.00327 0.00100 -0.00227 -2.99954 D123 -0.94524 0.00005 -0.00232 0.00089 -0.00143 -0.94667 D124 -3.02568 0.00006 -0.00242 0.00102 -0.00141 -3.02708 D125 -0.90497 0.00005 -0.00354 0.00132 -0.00222 -0.90719 D126 1.14706 0.00008 -0.00259 0.00121 -0.00139 1.14568 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.035432 0.001800 NO RMS Displacement 0.004757 0.001200 NO Predicted change in Energy=-1.634270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.392841 -1.504889 -0.679508 2 16 0 -3.136035 -0.861278 0.199895 3 16 0 -3.232360 0.950010 -0.739893 4 16 0 -1.406046 1.657539 -0.114427 5 7 0 1.638278 1.486191 -0.329865 6 7 0 0.929591 -0.343799 1.795678 7 7 0 1.636848 -1.266769 -0.879300 8 6 0 1.420687 2.718753 -1.136900 9 6 0 1.765076 1.876225 1.109510 10 6 0 1.960312 0.671441 2.042694 11 6 0 -0.156808 -0.279983 2.769064 12 6 0 1.419467 -1.706296 1.600404 13 6 0 2.299300 -1.821609 0.353382 14 6 0 1.276259 -2.395590 -1.774024 15 6 0 2.562693 -0.383540 -1.641382 16 6 0 2.903560 0.850406 -0.829410 17 1 0 2.308763 3.373423 -1.057394 18 1 0 1.266910 2.430481 -2.187935 19 1 0 0.536133 3.255870 -0.777499 20 1 0 0.827173 2.396374 1.374133 21 1 0 2.602318 2.594445 1.225340 22 1 0 2.964700 0.233561 1.927611 23 1 0 1.916065 1.040801 3.086170 24 1 0 0.168876 -0.603842 3.782333 25 1 0 -0.528774 0.755980 2.826417 26 1 0 -0.986954 -0.918892 2.426397 27 1 0 0.529741 -2.348770 1.473980 28 1 0 1.996270 -2.090893 2.472597 29 1 0 3.260173 -1.309689 0.504693 30 1 0 2.543708 -2.883900 0.183867 31 1 0 0.668207 -3.123183 -1.219573 32 1 0 0.700532 -2.013966 -2.629837 33 1 0 2.197665 -2.891928 -2.133250 34 1 0 2.033198 -0.094338 -2.566662 35 1 0 3.483867 -0.934861 -1.921486 36 1 0 3.553249 0.608099 0.021006 37 1 0 3.464478 1.564243 -1.454214 38 28 0 0.124535 0.085082 -0.444305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.055799 0.000000 3 S 3.068225 2.042851 0.000000 4 S 3.212544 3.071823 2.056023 0.000000 5 N 4.272761 5.346523 4.917186 3.056743 0.000000 6 N 3.587251 4.398139 5.042311 3.620643 2.892928 7 N 3.045592 4.910142 5.351890 4.289034 2.807253 8 C 5.095517 5.947045 4.993687 3.187796 1.489248 9 C 4.960338 5.687021 5.408561 3.406150 1.496664 10 C 4.836365 5.631863 5.897816 4.118000 2.529142 11 C 3.862748 3.976723 4.825420 3.691762 3.993127 12 C 3.625968 4.840256 5.845720 4.715883 3.737083 13 C 3.846957 5.521654 6.283024 5.104205 3.441703 14 C 3.019174 5.071372 5.708775 5.135842 4.157508 15 C 4.222425 6.007831 6.014455 4.716830 2.463841 16 C 4.901933 6.361292 6.137381 4.442450 1.501568 17 H 6.135356 7.011368 6.056218 4.199196 2.130843 18 H 4.983649 5.993607 4.952984 3.470096 2.117079 19 H 5.137642 5.602768 4.418138 2.601227 2.132337 20 H 4.936168 5.262903 4.800092 2.783694 2.095217 21 H 6.032767 6.776596 6.372580 4.328943 2.139220 22 H 5.367256 6.434488 6.784720 5.030014 2.902529 23 H 5.622253 6.121454 6.415082 4.654095 3.456129 24 H 4.812367 4.880837 5.867997 4.772731 4.841235 25 H 4.260240 4.038805 4.479463 3.198590 3.897619 26 H 3.186657 3.095025 4.308136 3.642722 4.502582 27 H 3.007652 4.156181 5.471434 4.724491 4.380598 28 H 4.665323 5.746101 6.848777 5.684997 4.558232 29 H 4.805307 6.419147 6.986288 5.564292 3.338260 30 H 4.259519 6.029157 6.993937 6.026126 4.492374 31 H 2.675531 4.647942 5.659984 5.327211 4.793636 32 H 2.906054 4.904622 5.274910 4.923912 4.291892 33 H 4.114484 6.165668 6.796109 6.144919 4.767918 34 H 4.157974 5.912952 5.670436 4.572847 2.767182 35 H 5.064555 6.951889 7.075069 5.822134 3.435250 36 H 5.423951 6.851101 6.836692 5.070924 2.135713 37 H 5.797697 7.223988 6.762779 5.052300 2.145987 38 Ni 2.210374 3.455706 3.479111 2.219035 2.065822 6 7 8 9 10 6 N 0.000000 7 N 2.916778 0.000000 8 C 4.268537 3.999683 0.000000 9 C 2.469285 3.721588 2.423802 0.000000 10 C 1.467690 3.521269 3.820013 1.536377 0.000000 11 C 1.460074 4.183481 5.170828 3.331215 2.432081 12 C 1.460996 2.527721 5.203258 3.632476 2.478259 13 C 2.477952 1.505389 4.858785 3.811969 3.030510 14 C 4.131924 1.484854 5.155898 5.177075 4.943879 15 C 3.805520 1.489313 3.344084 3.648306 3.879209 16 C 3.494820 2.467687 2.405033 2.471409 3.028321 17 H 4.884657 4.691968 1.106162 2.689362 4.127065 18 H 4.866167 3.939420 1.100646 3.380608 4.633924 19 H 4.442258 4.655770 1.095490 2.640932 4.081794 20 H 2.774299 4.376317 2.600284 1.104646 2.169417 21 H 3.428786 4.502290 2.644217 1.109158 2.185906 22 H 2.119532 3.448613 4.236907 2.192426 1.101716 23 H 2.134389 4.596498 4.571131 2.151259 1.107802 24 H 2.143154 4.932063 6.066756 3.980273 2.803914 25 H 2.097323 4.744868 4.833297 3.076437 2.610922 26 H 2.098019 4.234736 5.632609 4.137698 3.370870 27 H 2.069609 2.816796 5.769772 4.416953 3.389932 28 H 2.156006 3.470386 6.040899 4.201129 2.795818 29 H 2.833937 2.133650 4.723016 3.570878 2.824883 30 H 3.414004 2.137249 5.864753 4.911403 4.054139 31 H 4.109141 2.121397 5.890779 5.623329 5.168278 32 H 4.735727 2.121172 5.014590 5.499960 5.534528 33 H 4.851541 2.127921 5.751187 5.782552 5.494765 34 H 4.506683 2.092577 3.214478 4.179623 4.673103 35 H 4.548734 2.146577 4.268627 4.476983 4.540500 36 H 3.307439 2.828122 3.216120 2.447560 2.574623 37 H 4.541814 3.418390 2.368684 3.091598 3.909984 38 Ni 2.418590 2.074563 3.015945 2.883385 3.146277 11 12 13 14 15 11 C 0.000000 12 C 2.425857 0.000000 13 C 3.774202 1.530512 0.000000 14 C 5.212402 3.447086 2.429387 0.000000 15 C 5.182514 3.683182 2.473157 2.391830 0.000000 16 C 4.857227 3.826651 2.983923 3.751918 1.515952 17 H 5.836797 5.801576 5.383190 5.904332 3.810550 18 H 5.826271 5.611391 5.060078 4.843797 3.145868 19 H 5.055742 5.572952 5.492581 5.786177 4.254238 20 H 3.174419 4.151375 4.582628 5.751129 4.453457 21 H 4.272961 4.476180 4.511504 5.971186 4.133771 22 H 3.273467 2.501571 2.672953 4.844106 3.644192 23 H 2.478271 3.162381 3.975977 5.986620 4.979621 24 H 1.112506 2.745942 4.216559 5.942202 5.932586 25 H 1.102209 3.370690 4.556080 5.861279 5.551297 26 H 1.102166 2.663293 3.988954 4.994628 5.425258 27 H 2.535443 1.104702 2.159856 3.333019 4.207197 28 H 2.828964 1.114153 2.157640 4.317991 4.490068 29 H 4.226516 2.178550 1.099197 3.210552 2.439235 30 H 4.555921 2.158065 1.103146 2.382899 3.095755 31 H 4.967260 3.244107 2.613187 1.098424 3.357476 32 H 5.734969 4.301914 3.390082 1.099779 2.665141 33 H 6.033116 3.993932 2.709105 1.106519 2.582091 34 H 5.770664 4.509935 3.403077 2.548920 1.104602 35 H 5.973662 4.154584 2.713769 2.651227 1.109493 36 H 4.701600 3.521924 2.754332 4.174800 2.174415 37 H 5.860970 4.920284 4.011115 4.535511 2.154555 38 Ni 3.246254 3.011099 3.000230 3.041111 2.756305 16 17 18 19 20 16 C 0.000000 17 H 2.602186 0.000000 18 H 2.649688 1.803530 0.000000 19 H 3.375450 1.798438 1.790149 0.000000 20 H 3.399559 3.010325 3.589270 2.335156 0.000000 21 H 2.711903 2.429785 3.668875 2.952620 1.792348 22 H 2.825845 4.381693 4.964541 4.727568 3.090812 23 H 4.042668 4.771211 5.492612 4.662475 2.440150 24 H 5.555314 6.619721 6.786523 5.985342 3.903086 25 H 5.015466 5.476003 5.583203 4.513500 2.576551 26 H 5.372783 6.436033 6.131090 5.478447 3.922921 27 H 4.601668 6.505095 6.065829 6.039965 4.755505 28 H 4.514163 6.512851 6.534167 6.425184 4.765394 29 H 2.563790 5.027607 5.021177 5.468888 4.517778 30 H 3.886035 6.383574 5.958045 6.530800 5.678426 31 H 4.575854 6.702508 5.669158 6.395716 6.100663 32 H 4.037263 5.838060 4.502129 5.588323 5.958096 33 H 4.025339 6.358021 5.403455 6.511080 6.492005 34 H 2.160582 3.791991 2.665585 4.082426 4.815393 35 H 2.171765 4.548498 4.038739 5.249768 5.386673 36 H 1.097277 3.218495 3.664402 4.092834 3.529925 37 H 1.102077 2.183180 2.473463 3.448877 3.955675 38 Ni 2.908094 3.994987 3.137860 3.214705 3.023655 21 22 23 24 25 21 H 0.000000 22 H 2.489634 0.000000 23 H 2.519412 1.758843 0.000000 24 H 4.763286 3.458015 2.498432 0.000000 25 H 3.968266 3.644877 2.475042 1.802666 0.000000 26 H 5.164199 4.146384 3.564158 1.809355 1.781893 27 H 5.365890 3.578161 4.001280 2.916074 3.548099 28 H 4.886240 2.576423 3.192243 2.695571 3.821743 29 H 4.024223 2.119817 3.741050 4.560402 4.900358 30 H 5.576771 3.596727 4.921441 4.877238 5.447195 31 H 6.512270 5.142604 6.118442 5.622765 5.731553 32 H 6.302113 5.563107 6.594077 6.586883 6.241354 33 H 6.445476 5.181469 6.541254 6.659238 6.733424 34 H 4.683239 4.601489 5.766868 6.636643 6.030924 35 H 4.809952 4.055895 5.606947 6.605474 6.442267 36 H 2.510032 2.030224 3.501833 5.202919 4.955311 37 H 2.997440 3.668410 4.825625 6.556143 5.909582 38 Ni 3.901798 3.703319 4.072742 4.282645 3.402137 26 27 28 29 30 26 H 0.000000 27 H 2.291727 0.000000 28 H 3.205518 1.792887 0.000000 29 H 4.678008 3.078062 2.465842 0.000000 30 H 4.621230 2.450881 2.483311 1.759088 0.000000 31 H 4.570728 2.806086 4.057277 3.602796 2.354655 32 H 5.441718 4.120992 5.264948 4.107681 3.474336 33 H 5.901275 4.011123 4.679321 3.254404 2.342828 34 H 5.893373 4.865145 5.420491 3.523601 3.950656 35 H 6.236391 4.717540 4.780932 2.465132 3.019133 36 H 5.360135 4.471667 3.964724 1.999439 3.638647 37 H 6.406275 5.700761 5.561969 3.484042 4.828779 38 Ni 3.237947 3.125323 4.092258 3.560647 3.880960 31 32 33 34 35 31 H 0.000000 32 H 1.794506 0.000000 33 H 1.796531 1.805221 0.000000 34 H 3.584934 2.337726 2.835737 0.000000 35 H 3.634470 3.068091 2.351441 1.796433 0.000000 36 H 4.876983 4.694698 4.327657 3.082206 2.481695 37 H 5.463163 4.671731 4.682240 2.457030 2.542487 38 Ni 3.345084 3.084530 4.001624 2.859998 3.808866 36 37 38 36 H 0.000000 37 H 1.760218 0.000000 38 Ni 3.499449 3.789863 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.476680 -1.550063 -0.513397 2 16 0 -3.183292 -0.905343 0.434297 3 16 0 -3.353041 0.877284 -0.548896 4 16 0 -1.508536 1.626574 -0.035479 5 7 0 1.523499 1.490038 -0.398519 6 7 0 0.948595 -0.288652 1.809371 7 7 0 1.535461 -1.277085 -0.871335 8 6 0 1.247814 2.696338 -1.227192 9 6 0 1.715971 1.922148 1.021424 10 6 0 1.975197 0.746869 1.976397 11 6 0 -0.088854 -0.211994 2.833890 12 6 0 1.448251 -1.649424 1.627291 13 6 0 2.266559 -1.788036 0.341357 14 6 0 1.147542 -2.435406 -1.715493 15 6 0 2.409075 -0.403356 -1.702868 16 6 0 2.771627 0.857441 -0.943226 17 1 0 2.128964 3.364832 -1.210339 18 1 0 1.046216 2.376523 -2.260874 19 1 0 0.374388 3.231467 -0.838780 20 1 0 0.784804 2.436932 1.318354 21 1 0 2.547223 2.654504 1.075344 22 1 0 2.978983 0.319420 1.823168 23 1 0 1.977462 1.144865 3.010235 24 1 0 0.291596 -0.502773 3.838069 25 1 0 -0.472791 0.820095 2.881335 26 1 0 -0.925478 -0.871376 2.550969 27 1 0 0.562939 -2.307073 1.563345 28 1 0 2.073361 -2.001522 2.479700 29 1 0 3.226092 -1.259222 0.430168 30 1 0 2.517918 -2.851311 0.189054 31 1 0 0.578660 -3.155168 -1.111465 32 1 0 0.524365 -2.085804 -2.551522 33 1 0 2.057175 -2.929278 -2.106699 34 1 0 1.829979 -0.147470 -2.608029 35 1 0 3.323227 -0.949957 -2.013557 36 1 0 3.466336 0.647927 -0.120123 37 1 0 3.290142 1.560839 -1.614751 38 28 0 0.026830 0.066098 -0.398361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4527796 0.2770343 0.2518610 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2700.0094167127 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51014 LenP2D= 106091. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.90D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 0.005671 0.000327 0.000730 Ang= 0.66 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18317523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2204 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2272 1839. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 4 DX= 8.47D-02 DF= -3.12D-07 DXR= 6.59D-02 DFR= 4.37D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=3.77D-05 Max=6.42D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.55D-05 Max=2.87D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.80D-05 Max=2.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-05 Max=3.55D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.66D-05 Max=1.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.39D-06 Max=1.04D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.38D-06 Max=7.24D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.44D-06 Max=1.44D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.01D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.70D-07 Max=6.88D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.34D-07 Max=1.91D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.02D-07 Max=1.40D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.32D-08 Max=5.43D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.46D-08 Max=4.20D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.59D-08 Max=3.45D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.60D-08 Max=1.12D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.23D-08 Max=6.01D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=4.74D-09 Max=1.94D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 17 iterations. Accept linear search using points 2 and 3. Minimum is close to point 2 DX= 5.29D-06 DF= 0.00D+00 DXR= 5.29D-06 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.78D-08 Max=4.15D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.40D-07 Max=1.67D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.72D-07 Max=1.16D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.67D-08 Max=1.19D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.08D-08 Max=4.72D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.39D-08 Max=2.04D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.39D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.26D-09 Max=4.76D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.26D-09 Max=3.95D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.38D-09 Max=4.21D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.31D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.57D-10 Max=5.76D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.32D-10 Max=2.70D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.95D-10 Max=8.88D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.31D-11 Max=6.25D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.62D-11 Max=2.54D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.77D-11 Max=1.94D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.87D-11 Max=1.63D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.16D-11 Max=7.66D-10 NDo= 1 Linear equations converged to 1.208D-10 1.208D-09 after 18 iterations. LinEq1: Iter= 0 NonCon= 1 RMS=4.55D-08 Max=3.95D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.33D-07 Max=1.60D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.64D-07 Max=1.11D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.26D-08 Max=1.13D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.84D-08 Max=4.49D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.28D-08 Max=1.94D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.32D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.87D-09 Max=4.53D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.01D-09 Max=3.76D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.22D-09 Max=4.01D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.25D-09 Max=9.57D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.21D-10 Max=5.49D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.11D-10 Max=2.58D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.86D-10 Max=8.46D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.87D-11 Max=5.96D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.40D-11 Max=2.42D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.64D-11 Max=1.85D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.78D-11 Max=1.55D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.10D-11 Max=7.30D-10 NDo= 1 Linear equations converged to 1.151D-10 1.151D-09 after 18 iterations. Error on total polarization charges = 0.02139 SCF Done: E(RMN15L) = -3620.52712267 a.u. after 6 cycles Convg = 0.1751D-09 69 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51014 LenP2D= 106091. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000198903 -0.000341001 -0.000093754 2 16 0.000101188 -0.000720711 0.000485802 3 16 -0.000565853 0.000791868 -0.000622640 4 16 0.001040984 0.000089761 0.000686212 5 7 0.000301628 -0.000010746 -0.000005706 6 7 -0.000030514 0.000305267 -0.000814786 7 7 -0.000313058 0.000430770 0.001474551 8 6 -0.000099840 -0.000260315 0.000096396 9 6 -0.000054104 0.000018687 0.000120318 10 6 0.000297906 0.000219971 0.000375813 11 6 -0.000082530 0.000031206 0.000176061 12 6 0.000028712 -0.000249992 0.000238193 13 6 0.000216923 -0.000136817 -0.000433893 14 6 0.000208524 -0.000148564 -0.000133118 15 6 0.000549317 0.000112649 -0.000122370 16 6 -0.000392745 0.000187654 0.000015319 17 1 -0.000022341 0.000050745 0.000026082 18 1 -0.000017460 0.000008987 -0.000013380 19 1 -0.000070474 0.000004754 -0.000042962 20 1 -0.000013400 -0.000012256 -0.000124424 21 1 0.000013413 -0.000076986 0.000039806 22 1 -0.000074351 -0.000059214 -0.000106461 23 1 0.000009067 -0.000049215 -0.000059820 24 1 0.000017904 0.000015102 -0.000066418 25 1 0.000000615 -0.000029738 -0.000028460 26 1 -0.000057496 -0.000003744 -0.000056721 27 1 -0.000012654 0.000015399 -0.000010910 28 1 -0.000047141 0.000098313 -0.000011024 29 1 0.000012206 -0.000014806 0.000044458 30 1 -0.000011904 0.000057142 0.000006912 31 1 -0.000010140 -0.000030155 0.000002518 32 1 -0.000013109 -0.000012601 0.000000332 33 1 -0.000030435 0.000054996 -0.000023959 34 1 0.000019980 0.000097768 -0.000038954 35 1 -0.000178957 -0.000152043 -0.000024442 36 1 0.000049724 0.000003939 0.000005947 37 1 -0.000089217 -0.000023244 -0.000061079 38 28 -0.000481464 -0.000262827 -0.000899440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474551 RMS 0.000293550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900696 RMS 0.000110731 Search for a local minimum. Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -3.33D-05 DEPred=-1.63D-05 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.5485D+00 5.1908D-01 Trust test= 2.04D+00 RLast= 1.73D-01 DXMaxT set to 9.21D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00046 0.00601 0.00637 0.00652 0.00704 Eigenvalues --- 0.00727 0.00806 0.00943 0.01471 0.01790 Eigenvalues --- 0.02004 0.02170 0.02726 0.02922 0.03250 Eigenvalues --- 0.03816 0.04012 0.04237 0.04435 0.04547 Eigenvalues --- 0.04883 0.04924 0.05125 0.05177 0.05387 Eigenvalues --- 0.05502 0.05672 0.05890 0.06017 0.06039 Eigenvalues --- 0.06071 0.06119 0.06319 0.06766 0.07184 Eigenvalues --- 0.07407 0.07477 0.07567 0.07834 0.08083 Eigenvalues --- 0.08143 0.08200 0.08277 0.08508 0.08903 Eigenvalues --- 0.09156 0.09363 0.09550 0.09997 0.10262 Eigenvalues --- 0.10606 0.11562 0.12023 0.12581 0.13095 Eigenvalues --- 0.14291 0.15476 0.15925 0.15979 0.15995 Eigenvalues --- 0.15999 0.16008 0.16032 0.16059 0.16102 Eigenvalues --- 0.16227 0.16773 0.17701 0.19267 0.22109 Eigenvalues --- 0.23747 0.27560 0.27855 0.28002 0.28376 Eigenvalues --- 0.28613 0.29995 0.31130 0.32442 0.32532 Eigenvalues --- 0.32630 0.32672 0.32714 0.32762 0.32856 Eigenvalues --- 0.32914 0.32995 0.33089 0.33167 0.33206 Eigenvalues --- 0.33212 0.33248 0.33484 0.33501 0.33553 Eigenvalues --- 0.33574 0.33620 0.33680 0.33712 0.33761 Eigenvalues --- 0.33897 0.34035 0.34572 0.34654 0.35491 Eigenvalues --- 0.37190 0.41392 0.87374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.43079788D-05. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.79810 -1.33831 -1.26607 0.69636 0.26652 RFO-DIIS coefs: -0.09192 -0.06468 0.00000 Iteration 1 RMS(Cart)= 0.00712275 RMS(Int)= 0.00039128 Iteration 2 RMS(Cart)= 0.00054656 RMS(Int)= 0.00018583 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00018583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88490 0.00009 0.00386 -0.00094 0.00285 3.88774 R2 4.17700 0.00038 0.00050 0.00124 0.00181 4.17882 R3 3.86043 0.00090 -0.00306 0.00242 -0.00062 3.85980 R4 3.88532 0.00041 0.00049 0.00056 0.00096 3.88628 R5 4.19337 -0.00029 -0.00271 0.00027 -0.00238 4.19099 R6 2.81427 -0.00017 0.00003 0.00016 0.00019 2.81446 R7 2.82829 -0.00002 -0.00126 0.00065 -0.00049 2.82779 R8 2.83755 -0.00021 -0.00103 0.00037 -0.00051 2.83704 R9 2.77353 0.00012 0.00041 -0.00042 -0.00006 2.77347 R10 2.75914 0.00011 0.00011 0.00004 0.00015 2.75929 R11 2.76088 0.00015 0.00058 -0.00001 0.00073 2.76161 R12 4.57047 -0.00037 0.00203 -0.00264 -0.00084 4.56964 R13 2.84477 -0.00017 -0.00047 0.00018 -0.00016 2.84461 R14 2.80597 0.00016 -0.00049 0.00042 -0.00007 2.80590 R15 2.81439 0.00021 -0.00129 0.00121 -0.00010 2.81429 R16 3.92036 -0.00025 -0.00906 0.00001 -0.00926 3.91109 R17 2.09034 0.00002 0.00007 0.00003 0.00010 2.09044 R18 2.07992 0.00001 -0.00003 0.00016 0.00013 2.08005 R19 2.07018 0.00004 -0.00028 0.00003 -0.00025 2.06992 R20 2.90333 -0.00011 0.00030 0.00015 0.00041 2.90374 R21 2.08748 -0.00002 -0.00002 -0.00007 -0.00009 2.08739 R22 2.09600 -0.00004 -0.00029 0.00007 -0.00023 2.09578 R23 2.08194 -0.00003 0.00012 -0.00021 -0.00009 2.08185 R24 2.09344 -0.00007 -0.00053 0.00005 -0.00048 2.09296 R25 2.10233 -0.00006 -0.00025 0.00010 -0.00016 2.10217 R26 2.08287 -0.00003 -0.00031 -0.00008 -0.00040 2.08248 R27 2.08279 0.00007 0.00071 -0.00024 0.00047 2.08327 R28 2.89225 0.00008 -0.00123 0.00067 -0.00049 2.89176 R29 2.08759 0.00001 0.00029 -0.00001 0.00028 2.08786 R30 2.10544 -0.00007 0.00027 -0.00017 0.00010 2.10555 R31 2.07718 0.00001 0.00004 0.00000 0.00004 2.07722 R32 2.08464 -0.00006 -0.00018 0.00007 -0.00011 2.08453 R33 2.07572 0.00002 0.00002 -0.00007 -0.00005 2.07567 R34 2.07828 0.00000 0.00018 -0.00013 0.00005 2.07833 R35 2.09102 -0.00004 0.00002 -0.00007 -0.00005 2.09097 R36 2.86473 -0.00006 -0.00069 0.00005 -0.00050 2.86424 R37 2.08739 0.00005 0.00024 -0.00004 0.00020 2.08760 R38 2.09664 -0.00007 0.00013 -0.00018 -0.00005 2.09659 R39 2.07355 0.00004 0.00012 -0.00012 0.00000 2.07356 R40 2.08262 -0.00003 -0.00020 0.00009 -0.00011 2.08251 A1 1.88744 -0.00011 0.00007 -0.00007 0.00026 1.88769 A2 1.69187 0.00012 0.00144 -0.00064 0.00046 1.69232 A3 1.69440 -0.00034 -0.00073 -0.00089 -0.00176 1.69263 A4 1.90034 0.00026 -0.00062 -0.00044 -0.00077 1.89956 A5 1.89427 -0.00001 0.00105 0.00098 0.00195 1.89622 A6 1.86844 0.00011 -0.00214 0.00110 -0.00106 1.86738 A7 1.93789 -0.00004 -0.00138 0.00073 -0.00052 1.93737 A8 1.96071 -0.00006 0.00177 -0.00100 0.00079 1.96150 A9 2.01763 0.00005 0.00102 -0.00056 0.00051 2.01814 A10 1.84105 0.00008 0.00382 0.00089 0.00463 1.84567 A11 1.95990 -0.00002 -0.00297 0.00009 -0.00297 1.95693 A12 1.94122 -0.00005 0.00554 -0.00095 0.00467 1.94589 A13 1.72459 0.00001 -0.00944 0.00188 -0.00763 1.71696 A14 1.89661 -0.00013 0.00029 -0.00081 -0.00044 1.89617 A15 1.94338 0.00007 0.00093 0.00019 0.00110 1.94447 A16 1.97063 0.00015 -0.00304 0.00075 -0.00241 1.96822 A17 1.86866 -0.00003 -0.00024 -0.00098 -0.00120 1.86746 A18 2.03164 0.00011 -0.00057 0.00055 0.00010 2.03174 A19 1.74571 -0.00017 0.00306 0.00029 0.00327 1.74898 A20 1.91089 0.00004 0.00016 0.00001 0.00017 1.91106 A21 1.89771 0.00001 -0.00105 0.00073 -0.00031 1.89740 A22 1.92408 0.00001 0.00104 -0.00028 0.00076 1.92484 A23 1.91327 0.00000 0.00003 -0.00034 -0.00031 1.91295 A24 1.91187 -0.00002 0.00027 0.00002 0.00028 1.91215 A25 1.90592 -0.00005 -0.00046 -0.00014 -0.00060 1.90533 A26 1.97203 0.00005 -0.00159 0.00046 -0.00115 1.97088 A27 1.85580 -0.00008 0.00057 -0.00014 0.00043 1.85623 A28 1.91042 0.00001 0.00039 -0.00010 0.00031 1.91073 A29 1.90883 -0.00001 0.00013 0.00008 0.00025 1.90908 A30 1.92669 -0.00000 -0.00019 0.00005 -0.00016 1.92653 A31 1.88702 0.00003 0.00082 -0.00041 0.00041 1.88743 A32 1.92940 -0.00035 -0.00178 -0.00036 -0.00217 1.92723 A33 1.92594 0.00007 -0.00033 -0.00012 -0.00045 1.92549 A34 1.94026 0.00008 0.00035 -0.00013 0.00024 1.94050 A35 1.94343 0.00019 0.00057 0.00009 0.00058 1.94402 A36 1.88136 0.00006 0.00040 0.00072 0.00120 1.88255 A37 1.84141 -0.00002 0.00096 -0.00015 0.00080 1.84221 A38 1.95698 -0.00004 -0.00004 0.00000 -0.00003 1.95694 A39 1.90379 -0.00001 0.00021 -0.00025 -0.00004 1.90375 A40 1.90480 -0.00002 -0.00100 0.00014 -0.00087 1.90393 A41 1.90182 0.00003 0.00072 -0.00004 0.00067 1.90249 A42 1.91231 0.00004 0.00055 0.00015 0.00070 1.91301 A43 1.88267 -0.00001 -0.00044 -0.00001 -0.00045 1.88222 A44 1.95187 -0.00005 0.00320 -0.00127 0.00210 1.95397 A45 1.86253 0.00001 -0.00059 -0.00003 -0.00068 1.86185 A46 1.97238 -0.00004 -0.00085 -0.00000 -0.00089 1.97149 A47 1.90279 0.00000 -0.00104 0.00034 -0.00084 1.90196 A48 1.89042 0.00007 -0.00069 0.00081 0.00015 1.89057 A49 1.88157 0.00001 -0.00015 0.00019 0.00007 1.88163 A50 1.96756 -0.00016 0.00007 -0.00038 -0.00036 1.96720 A51 1.90260 0.00008 0.00094 -0.00016 0.00078 1.90338 A52 1.90349 0.00005 0.00026 -0.00041 -0.00013 1.90336 A53 1.93400 0.00001 0.00072 0.00018 0.00089 1.93490 A54 1.90193 0.00006 -0.00143 0.00045 -0.00095 1.90098 A55 1.85038 -0.00003 -0.00061 0.00037 -0.00025 1.85013 A56 1.91117 0.00003 0.00074 -0.00044 0.00029 1.91147 A57 1.90946 0.00001 0.00059 -0.00070 -0.00011 1.90935 A58 1.91177 -0.00002 0.00007 -0.00003 0.00004 1.91181 A59 1.91013 -0.00002 -0.00032 0.00036 0.00004 1.91017 A60 1.90467 0.00001 0.00012 0.00020 0.00033 1.90500 A61 1.91658 -0.00001 -0.00119 0.00061 -0.00058 1.91600 A62 1.92669 -0.00007 -0.00016 -0.00023 -0.00042 1.92627 A63 1.86075 0.00002 0.00055 -0.00033 0.00024 1.86098 A64 1.92905 -0.00005 -0.00105 0.00008 -0.00097 1.92808 A65 1.92127 -0.00011 -0.00071 -0.00015 -0.00089 1.92037 A66 1.93158 0.00023 0.00192 0.00036 0.00234 1.93392 A67 1.89295 -0.00002 -0.00064 0.00024 -0.00040 1.89256 A68 1.91067 -0.00004 -0.00185 0.00085 -0.00100 1.90967 A69 1.91196 -0.00005 0.00013 0.00066 0.00079 1.91275 A70 1.92115 0.00008 0.00013 -0.00012 0.00001 1.92116 A71 1.94820 0.00009 -0.00060 0.00029 -0.00027 1.94793 A72 1.91560 -0.00010 0.00122 -0.00112 0.00007 1.91566 A73 1.85570 0.00002 0.00106 -0.00061 0.00045 1.85615 A74 1.62287 0.00003 0.00083 -0.00016 0.00014 1.62301 A75 1.77164 -0.00001 0.01211 -0.00019 0.01184 1.78348 A76 1.58018 -0.00001 0.00417 0.00001 0.00365 1.58384 A77 1.79012 0.00000 -0.02047 0.00043 -0.01886 1.77126 A78 3.04931 -0.00002 0.00780 0.00031 0.00671 3.05601 A79 1.40605 0.00000 0.00451 -0.00066 0.00406 1.41011 D1 0.88955 0.00007 -0.00595 0.00077 -0.00470 0.88486 D2 -0.36491 -0.00003 0.00865 0.00013 0.00833 -0.35658 D3 1.44099 -0.00002 -0.01091 0.00051 -0.00979 1.43120 D4 2.84556 -0.00002 -0.00576 -0.00015 -0.00515 2.84041 D5 -1.00245 0.00005 0.00026 -0.00161 -0.00136 -1.00381 D6 0.83196 -0.00003 0.00570 0.00180 0.00757 0.83954 D7 -0.28597 -0.00010 -0.00780 -0.00149 -0.00909 -0.29506 D8 -2.07478 -0.00009 -0.01834 -0.00130 -0.01936 -2.09415 D9 2.01246 -0.00001 0.13011 -0.00072 0.12952 2.14198 D10 1.11006 -0.00004 -0.00559 0.00034 -0.00520 1.10486 D11 -3.08320 -0.00001 -0.00609 0.00037 -0.00567 -3.08887 D12 -0.99437 -0.00005 -0.00667 0.00049 -0.00614 -1.00050 D13 -0.98293 -0.00005 -0.00332 -0.00169 -0.00505 -0.98799 D14 1.10699 -0.00001 -0.00381 -0.00166 -0.00552 1.10147 D15 -3.08735 -0.00005 -0.00440 -0.00154 -0.00599 -3.09334 D16 3.11775 -0.00018 -0.00068 -0.00246 -0.00310 3.11465 D17 1.02372 -0.00014 -0.00029 -0.00274 -0.00302 1.02070 D18 -1.01071 -0.00014 -0.00176 -0.00213 -0.00388 -1.01459 D19 -1.11631 -0.00007 -0.00344 -0.00010 -0.00350 -1.11981 D20 3.07284 -0.00003 -0.00305 -0.00039 -0.00342 3.06942 D21 1.03842 -0.00003 -0.00452 0.00022 -0.00428 1.03413 D22 -1.85508 0.00012 0.00556 0.00010 0.00571 -1.84938 D23 2.28650 0.00007 0.00742 -0.00124 0.00618 2.29267 D24 0.25197 0.00003 0.00598 -0.00082 0.00516 0.25713 D25 2.36329 0.00009 0.00635 -0.00215 0.00428 2.36757 D26 0.22169 0.00003 0.00821 -0.00350 0.00474 0.22643 D27 -1.81284 -0.00001 0.00676 -0.00307 0.00373 -1.80911 D28 -1.73631 0.00011 -0.00584 0.00060 -0.00538 -1.74169 D29 2.38929 0.00007 -0.00509 0.00083 -0.00431 2.38499 D30 0.35245 0.00001 -0.00628 0.00117 -0.00515 0.34729 D31 2.26626 0.00016 -0.00412 0.00198 -0.00231 2.26394 D32 0.10867 0.00011 -0.00337 0.00221 -0.00124 0.10744 D33 -1.92817 0.00005 -0.00456 0.00255 -0.00208 -1.93026 D34 0.38131 0.00007 0.00444 -0.00055 0.00384 0.38515 D35 -1.77627 0.00003 0.00519 -0.00033 0.00492 -1.77136 D36 2.47006 -0.00003 0.00400 0.00002 0.00407 2.47413 D37 -1.21224 0.00001 -0.01132 0.00001 -0.01133 -1.22357 D38 0.89592 0.00002 -0.01030 -0.00021 -0.01053 0.88539 D39 2.94887 -0.00001 -0.01129 -0.00028 -0.01159 2.93728 D40 1.09737 0.00000 -0.01106 -0.00162 -0.01262 1.08475 D41 -3.07765 0.00001 -0.01005 -0.00184 -0.01182 -3.08948 D42 -1.02471 -0.00001 -0.01104 -0.00191 -0.01288 -1.03759 D43 3.01173 -0.00002 -0.02102 0.00018 -0.02089 2.99084 D44 -1.16330 -0.00001 -0.02001 -0.00004 -0.02009 -1.18339 D45 0.88965 -0.00004 -0.02099 -0.00011 -0.02115 0.86850 D46 -1.10608 -0.00008 0.00592 -0.00220 0.00364 -1.10244 D47 3.09774 -0.00006 0.00575 -0.00188 0.00389 3.10163 D48 1.03265 -0.00005 0.00681 -0.00210 0.00476 1.03741 D49 2.89610 -0.00002 0.00537 -0.00031 0.00491 2.90101 D50 0.81673 -0.00000 0.00521 0.00001 0.00517 0.82190 D51 -1.24835 0.00001 0.00626 -0.00021 0.00603 -1.24232 D52 0.84788 0.00004 0.00527 -0.00027 0.00480 0.85268 D53 -1.23149 0.00006 0.00511 0.00005 0.00505 -1.22643 D54 2.98661 0.00007 0.00616 -0.00017 0.00592 2.99253 D55 3.13626 0.00007 -0.00350 0.00022 -0.00344 3.13282 D56 -1.47616 0.00010 -0.00426 0.00010 -0.00489 -1.48105 D57 1.58961 0.00008 -0.00667 0.00032 -0.00609 1.58352 D58 -1.01669 0.00003 0.00421 -0.00096 0.00318 -1.01352 D59 0.65407 0.00006 0.00345 -0.00108 0.00173 0.65580 D60 -2.56335 0.00004 0.00104 -0.00087 0.00052 -2.56282 D61 1.04569 -0.00001 -0.00198 -0.00024 -0.00243 1.04326 D62 2.71645 0.00002 -0.00274 -0.00036 -0.00387 2.71258 D63 -0.50097 -0.00000 -0.00516 -0.00014 -0.00508 -0.50604 D64 -1.90297 -0.00011 -0.00202 -0.00050 -0.00258 -1.90555 D65 2.22493 -0.00006 -0.00368 -0.00035 -0.00405 2.22088 D66 0.21202 -0.00010 -0.00361 -0.00047 -0.00411 0.20791 D67 2.32619 -0.00003 -0.00245 0.00108 -0.00148 2.32471 D68 0.17091 0.00001 -0.00411 0.00124 -0.00295 0.16795 D69 -1.84201 -0.00002 -0.00404 0.00112 -0.00301 -1.84502 D70 0.37853 0.00006 -0.00500 0.00017 -0.00476 0.37377 D71 -1.77675 0.00010 -0.00666 0.00032 -0.00623 -1.78298 D72 2.49352 0.00006 -0.00659 0.00020 -0.00629 2.48723 D73 0.94826 0.00005 0.00019 -0.00075 -0.00056 0.94770 D74 3.04166 0.00006 0.00061 -0.00100 -0.00040 3.04125 D75 -1.13986 0.00003 -0.00045 -0.00070 -0.00116 -1.14102 D76 3.04920 0.00005 0.00133 -0.00153 -0.00018 3.04902 D77 -1.14060 0.00005 0.00175 -0.00179 -0.00002 -1.14062 D78 0.96107 0.00003 0.00069 -0.00149 -0.00078 0.96029 D79 -1.29956 -0.00013 0.00464 -0.00152 0.00311 -1.29645 D80 0.79383 -0.00013 0.00506 -0.00178 0.00327 0.79710 D81 2.89550 -0.00015 0.00400 -0.00148 0.00251 2.89801 D82 -1.14026 -0.00022 0.00343 -0.00154 0.00191 -1.13835 D83 3.05642 -0.00005 0.00404 -0.00105 0.00307 3.05949 D84 1.00254 -0.00001 0.00503 -0.00119 0.00392 1.00646 D85 3.07208 -0.00008 0.00270 -0.00007 0.00256 3.07464 D86 0.98557 0.00008 0.00331 0.00043 0.00372 0.98929 D87 -1.06831 0.00012 0.00431 0.00028 0.00457 -1.06374 D88 0.94663 -0.00011 0.00199 -0.00044 0.00139 0.94802 D89 -1.13988 0.00005 0.00260 0.00006 0.00255 -1.13733 D90 3.08942 0.00009 0.00360 -0.00008 0.00340 3.09283 D91 -1.70194 -0.00002 -0.00541 -0.00001 -0.00559 -1.70752 D92 2.28134 -0.00011 -0.14289 -0.00077 -0.14381 2.13753 D93 0.07092 -0.00003 0.00605 -0.00019 0.00572 0.07663 D94 0.50959 0.00004 -0.00834 0.00003 -0.00837 0.50122 D95 -1.79032 -0.00005 -0.14582 -0.00073 -0.14659 -1.93691 D96 2.28244 0.00003 0.00313 -0.00015 0.00293 2.28537 D97 2.51436 -0.00007 -0.00696 -0.00072 -0.00771 2.50665 D98 0.21445 -0.00015 -0.14444 -0.00148 -0.14593 0.06852 D99 -1.99597 -0.00008 0.00450 -0.00090 0.00360 -1.99238 D100 -0.89577 -0.00000 -0.00027 0.00057 0.00034 -0.89543 D101 1.25168 -0.00003 -0.00156 0.00021 -0.00137 1.25031 D102 -3.01965 0.00007 0.00012 0.00049 0.00060 -3.01905 D103 1.16758 -0.00008 -0.00047 0.00074 0.00032 1.16790 D104 -2.96816 -0.00011 -0.00176 0.00038 -0.00139 -2.96955 D105 -0.95630 -0.00000 -0.00008 0.00066 0.00058 -0.95572 D106 -3.04149 -0.00005 0.00051 0.00032 0.00088 -3.04061 D107 -0.89403 -0.00008 -0.00078 -0.00004 -0.00083 -0.89487 D108 1.11782 0.00003 0.00090 0.00024 0.00114 1.11896 D109 -0.90987 0.00000 -0.00486 0.00115 -0.00364 -0.91351 D110 1.22789 -0.00000 -0.00305 0.00079 -0.00222 1.22567 D111 -3.02574 0.00001 -0.00423 0.00161 -0.00257 -3.02832 D112 1.14554 -0.00001 -0.00434 0.00057 -0.00375 1.14179 D113 -2.99989 -0.00002 -0.00253 0.00021 -0.00233 -3.00222 D114 -0.97033 -0.00001 -0.00371 0.00103 -0.00269 -0.97302 D115 -3.09468 0.00004 -0.00548 0.00144 -0.00405 -3.09873 D116 -0.95692 0.00003 -0.00367 0.00108 -0.00263 -0.95955 D117 1.07263 0.00004 -0.00485 0.00190 -0.00298 1.06965 D118 -0.88577 0.00013 -0.00060 0.00137 0.00076 -0.88501 D119 1.23412 0.00010 -0.00209 0.00297 0.00091 1.23503 D120 -2.99619 0.00011 -0.00036 0.00168 0.00134 -2.99485 D121 1.16375 0.00005 -0.00045 0.00074 0.00026 1.16401 D122 -2.99954 0.00002 -0.00194 0.00235 0.00040 -2.99914 D123 -0.94667 0.00003 -0.00022 0.00106 0.00084 -0.94584 D124 -3.02708 0.00009 -0.00047 0.00118 0.00068 -3.02640 D125 -0.90719 0.00006 -0.00196 0.00278 0.00082 -0.90637 D126 1.14568 0.00007 -0.00024 0.00150 0.00126 1.14694 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.058840 0.001800 NO RMS Displacement 0.007578 0.001200 NO Predicted change in Energy=-2.223249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.396044 -1.507287 -0.698299 2 16 0 -3.140526 -0.869582 0.186359 3 16 0 -3.228896 0.955035 -0.727345 4 16 0 -1.402063 1.645827 -0.083290 5 7 0 1.638929 1.484587 -0.328904 6 7 0 0.928322 -0.338195 1.796793 7 7 0 1.637307 -1.265440 -0.880338 8 6 0 1.417848 2.713345 -1.140956 9 6 0 1.767288 1.878148 1.109100 10 6 0 1.961643 0.674295 2.044027 11 6 0 -0.155284 -0.276879 2.773568 12 6 0 1.414261 -1.702120 1.598768 13 6 0 2.296568 -1.820042 0.354055 14 6 0 1.280336 -2.394717 -1.775877 15 6 0 2.564004 -0.382365 -1.641457 16 6 0 2.904798 0.850493 -0.828296 17 1 0 2.302529 3.372663 -1.061269 18 1 0 1.269041 2.420349 -2.191472 19 1 0 0.529381 3.247518 -0.787269 20 1 0 0.830413 2.400153 1.373519 21 1 0 2.605901 2.594912 1.222876 22 1 0 2.964641 0.233556 1.928197 23 1 0 1.918369 1.043841 3.087208 24 1 0 0.169850 -0.616179 3.781856 25 1 0 -0.518345 0.761207 2.844041 26 1 0 -0.991659 -0.904256 2.424000 27 1 0 0.522145 -2.340758 1.468541 28 1 0 1.986895 -2.090552 2.472078 29 1 0 3.258723 -1.310862 0.506597 30 1 0 2.538302 -2.883186 0.186445 31 1 0 0.671809 -3.123201 -1.223176 32 1 0 0.706395 -2.013696 -2.633190 33 1 0 2.203211 -2.889564 -2.133303 34 1 0 2.034810 -0.091172 -2.566412 35 1 0 3.483676 -0.935539 -1.922739 36 1 0 3.554556 0.607004 0.021732 37 1 0 3.465222 1.565246 -1.452393 38 28 0 0.124460 0.078318 -0.445474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.057305 0.000000 3 S 3.069726 2.042521 0.000000 4 S 3.212538 3.069567 2.056531 0.000000 5 N 4.277713 5.352644 4.912729 3.055153 0.000000 6 N 3.604849 4.408105 5.032512 3.591900 2.888959 7 N 3.048417 4.911438 5.351060 4.283518 2.804770 8 C 5.091922 5.947933 4.985474 3.195333 1.489346 9 C 4.973383 5.699834 5.402455 3.394194 1.496403 10 C 4.853217 5.645052 5.890756 4.096812 2.528145 11 C 3.886805 3.994574 4.818827 3.662362 3.993407 12 C 3.634871 4.840878 5.833539 4.687189 3.731152 13 C 3.852356 5.522090 6.277040 5.087571 3.437949 14 C 3.018562 5.071531 5.714318 5.136741 4.155878 15 C 4.223385 6.009988 6.015142 4.719231 2.462534 16 C 4.906452 6.366641 6.135415 4.442594 1.501297 17 H 6.133931 7.012850 6.045915 4.202667 2.131092 18 H 4.975798 5.993497 4.951994 3.489858 2.116985 19 H 5.130629 5.600596 4.402694 2.606047 2.132866 20 H 4.951528 5.279097 4.793744 2.770424 2.095281 21 H 6.044379 6.789588 6.366899 4.320949 2.139129 22 H 5.380018 6.443910 6.777339 5.010857 2.901223 23 H 5.641245 6.137469 6.407264 4.630303 3.455743 24 H 4.828860 4.893915 5.861150 4.746255 4.844560 25 H 4.297044 4.074135 4.487700 3.183202 3.904445 26 H 3.205609 3.102559 4.288726 3.599702 4.495002 27 H 3.011531 4.150121 5.454766 4.690801 4.371646 28 H 4.672875 5.745061 6.834938 5.654685 4.555019 29 H 4.812194 6.422434 6.981841 5.550937 3.337114 30 H 4.260862 6.025254 6.987669 6.009258 4.489086 31 H 2.676320 4.647524 5.665099 5.323899 4.792364 32 H 2.901811 4.904860 5.285085 4.933528 4.291544 33 H 4.113948 6.165767 6.801871 6.145756 4.765235 34 H 4.155237 5.913356 5.673035 4.582047 2.765173 35 H 5.063380 6.952172 7.075441 5.823870 3.435173 36 H 5.431125 6.857954 6.833554 5.065397 2.136053 37 H 5.800089 7.228402 6.760863 5.056817 2.145712 38 Ni 2.211334 3.458014 3.477511 2.217777 2.069975 6 7 8 9 10 6 N 0.000000 7 N 2.920526 0.000000 8 C 4.264025 3.993347 0.000000 9 C 2.467583 3.722487 2.425369 0.000000 10 C 1.467656 3.524156 3.820675 1.536595 0.000000 11 C 1.460154 4.188277 5.171043 3.333298 2.432764 12 C 1.461383 2.527133 5.196387 3.630802 2.478958 13 C 2.479810 1.505302 4.853742 3.811409 3.031484 14 C 4.137290 1.484818 5.149207 5.178570 4.947189 15 C 3.807752 1.489259 3.338802 3.648321 3.881001 16 C 3.494357 2.467066 2.403954 2.470528 3.028338 17 H 4.881335 4.689057 1.106215 2.688970 4.127984 18 H 4.861266 3.929342 1.100715 3.381717 4.633342 19 H 4.437777 4.647897 1.095357 2.646469 4.085228 20 H 2.772597 4.378072 2.601107 1.104600 2.169757 21 H 3.427356 4.501555 2.648244 1.109038 2.185893 22 H 2.119142 3.449155 4.238116 2.193002 1.101668 23 H 2.134335 4.599260 4.573307 2.152163 1.107548 24 H 2.143136 4.930621 6.072669 3.989624 2.809963 25 H 2.097202 4.756587 4.841476 3.079236 2.607281 26 H 2.097651 4.237990 5.621537 4.133101 3.370192 27 H 2.069538 2.813739 5.758101 4.413474 3.390264 28 H 2.155769 3.470117 6.037819 4.201966 2.797900 29 H 2.835746 2.134161 4.722023 3.571718 2.826120 30 H 3.415001 2.137035 5.859912 4.910810 4.054481 31 H 4.116098 2.121556 5.884607 5.626107 5.172936 32 H 4.741446 2.121079 5.007779 5.502426 5.538710 33 H 4.855974 2.127898 5.744052 5.782239 5.496320 34 H 4.508092 2.092788 3.205914 4.178418 4.674125 35 H 4.552095 2.145813 4.265348 4.478267 4.543499 36 H 3.307771 2.827653 3.217769 2.447959 2.575185 37 H 4.540502 3.417792 2.367882 3.089034 3.908899 38 Ni 2.418148 2.069661 3.016606 2.890497 3.150880 11 12 13 14 15 11 C 0.000000 12 C 2.423827 0.000000 13 C 3.774516 1.530255 0.000000 14 C 5.219549 3.447587 2.428907 0.000000 15 C 5.186338 3.682760 2.473966 2.390697 0.000000 16 C 4.858857 3.824680 2.983229 3.750756 1.515688 17 H 5.836606 5.798124 5.382134 5.900696 3.808573 18 H 5.827123 5.601942 5.051379 4.832981 3.136025 19 H 5.056649 5.565527 5.486869 5.777204 4.247985 20 H 3.177772 4.149729 4.582462 5.754294 4.453968 21 H 4.275040 4.475018 4.510250 5.970430 4.131627 22 H 3.272480 2.501808 2.672360 4.844055 3.644489 23 H 2.478448 3.163839 3.976805 5.990022 4.981083 24 H 1.112421 2.737462 4.209754 5.940099 5.932872 25 H 1.101999 3.369517 4.559233 5.876967 5.561324 26 H 1.102417 2.665716 3.991963 5.002240 5.426146 27 H 2.534088 1.104848 2.159121 3.332269 4.204353 28 H 2.822984 1.114208 2.157566 4.317043 4.491339 29 H 4.226549 2.178981 1.099216 3.209119 2.441082 30 H 4.554277 2.157090 1.103088 2.381552 3.097740 31 H 4.975901 3.245623 2.612608 1.098396 3.356716 32 H 5.743872 4.302049 3.389659 1.099805 2.663736 33 H 6.038709 3.995100 2.709160 1.106492 2.580335 34 H 5.774633 4.508764 3.403915 2.549607 1.104708 35 H 5.977555 4.155855 2.715762 2.646785 1.109467 36 H 4.702846 3.521358 2.753820 4.172985 2.173992 37 H 5.861760 4.918506 4.011132 4.534277 2.154328 38 Ni 3.250639 3.002077 2.993504 3.036762 2.755718 16 17 18 19 20 16 C 0.000000 17 H 2.603525 0.000000 18 H 2.645448 1.803430 0.000000 19 H 3.374909 1.798552 1.789718 0.000000 20 H 3.398898 3.006841 3.591931 2.340439 0.000000 21 H 2.709177 2.431922 3.670890 2.962854 1.792479 22 H 2.825323 4.385121 4.962741 4.731618 3.091397 23 H 4.042474 4.772929 5.493711 4.668731 2.441303 24 H 5.557389 6.626842 6.790388 5.994524 3.915953 25 H 5.021149 5.479824 5.594988 4.523923 2.582194 26 H 5.370191 6.425792 6.120976 5.464708 3.916959 27 H 4.597454 6.497145 6.051586 6.026405 4.751873 28 H 4.514949 6.513899 6.527805 6.422046 4.765576 29 H 2.564890 5.030697 5.016009 5.468292 4.518835 30 H 3.886435 6.383418 5.949201 6.524523 5.678001 31 H 4.575196 6.699381 5.659083 6.387202 6.105359 32 H 4.036608 5.833648 4.491374 5.578453 5.962480 33 H 4.022846 6.354102 5.391774 6.502098 6.493341 34 H 2.159782 3.786196 2.652304 4.071672 4.814595 35 H 2.173204 4.549489 4.029741 5.245485 5.388132 36 H 1.097279 3.223248 3.661976 4.096153 3.530392 37 H 1.102018 2.184397 2.469950 3.448418 3.952856 38 Ni 2.910856 3.996986 3.137464 3.213193 3.032824 21 22 23 24 25 21 H 0.000000 22 H 2.490417 0.000000 23 H 2.520765 1.759134 0.000000 24 H 4.774288 3.459618 2.509088 0.000000 25 H 3.968824 3.639832 2.465073 1.802859 0.000000 26 H 5.160359 4.146413 3.564153 1.809935 1.781636 27 H 5.363136 3.578291 4.003128 2.906839 3.549198 28 H 4.888481 2.579394 3.194918 2.681594 3.814068 29 H 4.024214 2.119589 3.741754 4.555331 4.901362 30 H 5.575689 3.595767 4.921410 4.865785 5.448623 31 H 6.513117 5.143544 6.123525 5.620273 5.748681 32 H 6.302114 5.563818 6.598513 6.587394 6.261001 33 H 6.442482 5.179714 6.542671 6.655219 6.746032 34 H 4.679732 4.601254 5.767601 6.637335 6.043025 35 H 4.809310 4.057818 5.609608 6.604986 6.451148 36 H 2.508878 2.030289 3.502153 5.204896 4.957593 37 H 2.992609 3.667747 4.824167 6.558617 5.913935 38 Ni 3.908220 3.704732 4.078012 4.284239 3.420591 26 27 28 29 30 26 H 0.000000 27 H 2.295221 0.000000 28 H 3.206461 1.793093 0.000000 29 H 4.680545 3.078130 2.467504 0.000000 30 H 4.624223 2.450079 2.481216 1.758893 0.000000 31 H 4.581783 2.807126 4.055948 3.601224 2.351263 32 H 5.448800 4.118874 5.263967 4.106899 3.473074 33 H 5.909116 4.012538 4.679182 3.251996 2.343835 34 H 5.892778 4.861033 5.420904 3.525477 3.953109 35 H 6.238889 4.716576 4.784226 2.468430 3.022535 36 H 5.359372 4.469685 3.967186 2.000206 3.638864 37 H 6.402238 5.696528 5.563432 3.486012 4.830478 38 Ni 3.231881 3.110231 4.084700 3.558070 3.872526 31 32 33 34 35 31 H 0.000000 32 H 1.794530 0.000000 33 H 1.796695 1.804852 0.000000 34 H 3.585423 2.337787 2.836713 0.000000 35 H 3.630682 3.062753 2.345664 1.796241 0.000000 36 H 4.875906 4.693475 4.323922 3.081487 2.483029 37 H 5.462347 4.670572 4.679919 2.455776 2.544699 38 Ni 3.339780 3.082414 3.997286 2.859465 3.807171 36 37 38 36 H 0.000000 37 H 1.760469 0.000000 38 Ni 3.501906 3.792826 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.484619 -1.557665 -0.502306 2 16 0 -3.191338 -0.894520 0.435700 3 16 0 -3.346062 0.882627 -0.559136 4 16 0 -1.498365 1.621398 -0.039951 5 7 0 1.528720 1.477626 -0.427304 6 7 0 0.944633 -0.246488 1.815988 7 7 0 1.533111 -1.295829 -0.845224 8 6 0 1.253552 2.663308 -1.285554 9 6 0 1.722416 1.941788 0.982042 10 6 0 1.976593 0.786692 1.962997 11 6 0 -0.090644 -0.148205 2.840972 12 6 0 1.436624 -1.613692 1.659982 13 6 0 2.258452 -1.783460 0.380350 14 6 0 1.146390 -2.470650 -1.666764 15 6 0 2.410897 -0.441911 -1.692695 16 6 0 2.776199 0.832207 -0.957515 17 1 0 2.133109 3.334183 -1.281390 18 1 0 1.057149 2.318213 -2.312155 19 1 0 0.377081 3.205475 -0.914526 20 1 0 0.793384 2.467000 1.266987 21 1 0 2.556939 2.671252 1.019726 22 1 0 2.977945 0.350499 1.819120 23 1 0 1.979883 1.206042 2.988081 24 1 0 0.287374 -0.434989 3.847122 25 1 0 -0.462238 0.888545 2.879319 26 1 0 -0.935516 -0.799824 2.563650 27 1 0 0.546926 -2.266440 1.604773 28 1 0 2.055827 -1.953728 2.521622 29 1 0 3.220740 -1.258256 0.460586 30 1 0 2.504429 -2.851120 0.252288 31 1 0 0.574343 -3.177236 -1.050346 32 1 0 0.526751 -2.137252 -2.512025 33 1 0 2.056573 -2.973390 -2.045110 34 1 0 1.833723 -0.201086 -2.603328 35 1 0 3.322297 -0.999239 -1.992116 36 1 0 3.469555 0.636546 -0.129871 37 1 0 3.296881 1.521149 -1.642126 38 28 0 0.027317 0.052877 -0.401297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4529151 0.2769604 0.2519700 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2700.1734714583 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51017 LenP2D= 106086. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.89D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999956 0.009254 0.000410 0.001305 Ang= 1.07 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18347187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2082 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2346 211. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 4 DX= 9.42D-02 DF= -9.81D-07 DXR= 7.28D-02 DFR= 5.32D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=5.83D-05 Max=1.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.31D-05 Max=4.16D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.65D-05 Max=3.03D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.91D-05 Max=4.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.40D-05 Max=2.36D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.28D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.30D-06 Max=6.75D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-06 Max=2.26D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.68D-06 Max=1.69D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.11D-06 Max=9.79D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.06D-07 Max=2.61D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.22D-07 Max=2.18D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-07 Max=8.23D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.23D-08 Max=6.80D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.73D-08 Max=4.92D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.55D-08 Max=2.06D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.92D-08 Max=8.42D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.00D-08 Max=4.89D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=6.22D-09 Max=3.69D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 18 iterations. Minimum is close to point 2 DX= 1.05D-05 DF= 0.00D+00 DXR= 1.05D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.05D-07 Max=1.08D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.28D-07 Max=2.79D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.17D-07 Max=2.85D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.10D-07 Max=2.48D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.27D-07 Max=1.10D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.42D-08 Max=5.51D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.68D-08 Max=3.18D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.28D-08 Max=1.76D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.53D-08 Max=1.31D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.17D-09 Max=1.48D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.20D-09 Max=2.41D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.91D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.08D-09 Max=5.36D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.64D-10 Max=3.29D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.25D-10 Max=1.91D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.50D-10 Max=1.66D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.29D-10 Max=8.11D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.34D-11 Max=3.26D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.17D-11 Max=1.49D-09 NDo= 1 Linear equations converged to 3.082D-10 3.082D-09 after 18 iterations. Error on total polarization charges = 0.02140 SCF Done: E(RMN15L) = -3620.52716798 a.u. after 7 cycles Convg = 0.2164D-09 52 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51017 LenP2D= 106086. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000303287 -0.000133022 0.000178463 2 16 0.000288599 -0.000946036 0.000298666 3 16 -0.000281759 0.000892745 -0.000504368 4 16 0.000599817 0.000171543 0.000427177 5 7 0.000245976 -0.000087060 -0.000153451 6 7 0.000057414 -0.000101434 -0.000611498 7 7 -0.000580817 0.000189048 0.001134525 8 6 -0.000134484 -0.000200433 0.000177172 9 6 0.000055157 -0.000018045 0.000064165 10 6 0.000101297 0.000090444 0.000073256 11 6 -0.000191893 0.000056279 -0.000046488 12 6 0.000018161 -0.000186199 0.000355244 13 6 0.000302277 -0.000123061 -0.000240974 14 6 0.000101394 -0.000281841 -0.000286552 15 6 0.000519794 0.000160067 -0.000247013 16 6 -0.000259742 0.000146896 0.000107261 17 1 0.000007879 0.000025587 -0.000005068 18 1 0.000010728 -0.000015483 -0.000000517 19 1 -0.000126811 -0.000038284 0.000046742 20 1 0.000008027 0.000002973 -0.000088251 21 1 0.000020213 0.000024887 0.000005511 22 1 -0.000029279 0.000035798 -0.000100393 23 1 0.000027618 0.000003013 -0.000009338 24 1 0.000035854 0.000015423 -0.000024005 25 1 -0.000012782 -0.000018409 0.000027915 26 1 -0.000056157 0.000004787 0.000021988 27 1 0.000023210 0.000011566 0.000019466 28 1 -0.000036030 0.000067124 -0.000024194 29 1 0.000005345 0.000027152 0.000029519 30 1 0.000007837 0.000045101 -0.000010218 31 1 -0.000002686 -0.000006880 0.000001629 32 1 -0.000021399 -0.000005738 0.000016437 33 1 -0.000025642 0.000047686 0.000029665 34 1 -0.000014963 -0.000015834 0.000000920 35 1 -0.000103869 -0.000024905 0.000059406 36 1 0.000038978 0.000051347 0.000027491 37 1 0.000001665 0.000009152 -0.000050801 38 28 -0.000295640 0.000124048 -0.000699488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134525 RMS 0.000245124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992066 RMS 0.000111873 Search for a local minimum. Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -4.53D-05 DEPred=-2.22D-05 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.5485D+00 8.7695D-01 Trust test= 2.04D+00 RLast= 2.92D-01 DXMaxT set to 9.21D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00037 0.00605 0.00637 0.00649 0.00703 Eigenvalues --- 0.00727 0.00813 0.00940 0.01489 0.01790 Eigenvalues --- 0.02003 0.02172 0.02731 0.02903 0.03248 Eigenvalues --- 0.03837 0.03998 0.04232 0.04490 0.04546 Eigenvalues --- 0.04886 0.04932 0.05130 0.05165 0.05352 Eigenvalues --- 0.05507 0.05673 0.05905 0.06019 0.06034 Eigenvalues --- 0.06080 0.06097 0.06304 0.06795 0.07104 Eigenvalues --- 0.07401 0.07454 0.07550 0.07818 0.08052 Eigenvalues --- 0.08136 0.08206 0.08319 0.08504 0.08945 Eigenvalues --- 0.09154 0.09272 0.09536 0.09727 0.10096 Eigenvalues --- 0.10614 0.11577 0.12048 0.12601 0.13020 Eigenvalues --- 0.14230 0.15465 0.15921 0.15978 0.15992 Eigenvalues --- 0.16001 0.16008 0.16036 0.16078 0.16100 Eigenvalues --- 0.16223 0.16742 0.17713 0.19470 0.22064 Eigenvalues --- 0.23551 0.27539 0.27853 0.28190 0.28428 Eigenvalues --- 0.28617 0.30023 0.31049 0.32419 0.32498 Eigenvalues --- 0.32622 0.32661 0.32685 0.32752 0.32859 Eigenvalues --- 0.32910 0.32949 0.33040 0.33175 0.33213 Eigenvalues --- 0.33220 0.33255 0.33375 0.33493 0.33520 Eigenvalues --- 0.33557 0.33574 0.33621 0.33694 0.33760 Eigenvalues --- 0.33896 0.33975 0.34574 0.34652 0.35490 Eigenvalues --- 0.37197 0.42319 0.88055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.77310110D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.36846 0.08624 -0.54673 -0.18598 0.22082 RFO-DIIS coefs: 0.08362 -0.02643 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00339567 RMS(Int)= 0.00010455 Iteration 2 RMS(Cart)= 0.00009575 RMS(Int)= 0.00008224 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88774 -0.00023 0.00172 -0.00119 0.00050 3.88824 R2 4.17882 0.00020 0.00175 0.00005 0.00183 4.18065 R3 3.85980 0.00099 0.00010 0.00189 0.00200 3.86181 R4 3.88628 0.00019 0.00101 -0.00025 0.00073 3.88701 R5 4.19099 -0.00011 -0.00222 0.00116 -0.00103 4.18996 R6 2.81446 -0.00028 -0.00009 -0.00031 -0.00040 2.81405 R7 2.82779 -0.00011 -0.00038 -0.00011 -0.00045 2.82735 R8 2.83704 -0.00019 -0.00058 -0.00031 -0.00084 2.83620 R9 2.77347 0.00012 0.00040 0.00006 0.00044 2.77391 R10 2.75929 0.00016 0.00032 0.00024 0.00056 2.75986 R11 2.76161 0.00006 0.00058 -0.00017 0.00047 2.76208 R12 4.56964 -0.00022 -0.00253 -0.00119 -0.00381 4.56583 R13 2.84461 0.00001 -0.00043 0.00023 -0.00013 2.84448 R14 2.80590 0.00032 -0.00005 0.00058 0.00053 2.80643 R15 2.81429 0.00032 -0.00017 0.00087 0.00069 2.81499 R16 3.91109 -0.00010 -0.00472 0.00074 -0.00405 3.90705 R17 2.09044 0.00002 0.00007 0.00005 0.00012 2.09056 R18 2.08005 -0.00000 0.00003 0.00002 0.00005 2.08010 R19 2.06992 0.00010 -0.00014 0.00008 -0.00006 2.06986 R20 2.90374 -0.00015 -0.00002 -0.00002 -0.00006 2.90369 R21 2.08739 -0.00003 -0.00006 -0.00000 -0.00006 2.08733 R22 2.09578 0.00003 -0.00017 0.00012 -0.00005 2.09573 R23 2.08185 -0.00003 -0.00007 -0.00003 -0.00009 2.08176 R24 2.09296 -0.00001 -0.00034 0.00011 -0.00024 2.09272 R25 2.10217 -0.00002 -0.00019 0.00008 -0.00011 2.10206 R26 2.08248 -0.00001 -0.00020 -0.00002 -0.00022 2.08226 R27 2.08327 0.00004 0.00033 0.00005 0.00038 2.08365 R28 2.89176 0.00008 -0.00031 0.00019 -0.00010 2.89166 R29 2.08786 -0.00002 0.00014 -0.00003 0.00011 2.08797 R30 2.10555 -0.00006 -0.00002 -0.00012 -0.00014 2.10541 R31 2.07722 0.00002 0.00006 0.00008 0.00014 2.07735 R32 2.08453 -0.00004 -0.00014 0.00002 -0.00012 2.08441 R33 2.07567 0.00000 0.00003 -0.00003 0.00001 2.07567 R34 2.07833 -0.00000 0.00008 -0.00006 0.00002 2.07835 R35 2.09097 -0.00005 -0.00002 -0.00010 -0.00013 2.09084 R36 2.86424 -0.00002 -0.00032 0.00016 -0.00010 2.86413 R37 2.08760 0.00000 0.00017 -0.00010 0.00007 2.08767 R38 2.09659 -0.00009 -0.00002 -0.00019 -0.00020 2.09639 R39 2.07356 0.00004 0.00007 0.00006 0.00013 2.07368 R40 2.08251 0.00003 -0.00012 0.00018 0.00007 2.08258 A1 1.88769 -0.00003 -0.00037 0.00049 0.00023 1.88792 A2 1.69232 0.00005 0.00049 0.00053 0.00090 1.69322 A3 1.69263 -0.00016 -0.00104 0.00037 -0.00073 1.69191 A4 1.89956 0.00007 0.00007 -0.00035 -0.00016 1.89941 A5 1.89622 -0.00014 0.00081 -0.00039 0.00039 1.89660 A6 1.86738 0.00028 -0.00100 0.00083 -0.00017 1.86722 A7 1.93737 -0.00012 -0.00025 -0.00016 -0.00035 1.93702 A8 1.96150 0.00000 0.00025 0.00016 0.00040 1.96190 A9 2.01814 0.00004 -0.00008 -0.00041 -0.00043 2.01771 A10 1.84567 -0.00005 0.00317 -0.00071 0.00241 1.84808 A11 1.95693 -0.00005 -0.00185 0.00020 -0.00169 1.95524 A12 1.94589 -0.00006 0.00203 -0.00084 0.00122 1.94711 A13 1.71696 0.00014 -0.00336 0.00165 -0.00175 1.71521 A14 1.89617 -0.00011 -0.00005 0.00001 -0.00000 1.89617 A15 1.94447 0.00003 0.00056 -0.00115 -0.00061 1.94386 A16 1.96822 0.00012 -0.00078 0.00041 -0.00042 1.96780 A17 1.86746 0.00000 -0.00073 -0.00013 -0.00085 1.86661 A18 2.03174 0.00013 -0.00040 0.00066 0.00031 2.03205 A19 1.74898 -0.00019 0.00156 0.00004 0.00156 1.75054 A20 1.91106 0.00005 0.00009 0.00007 0.00016 1.91122 A21 1.89740 -0.00001 -0.00028 0.00009 -0.00019 1.89721 A22 1.92484 -0.00012 0.00062 -0.00060 0.00003 1.92486 A23 1.91295 0.00000 -0.00003 -0.00014 -0.00018 1.91278 A24 1.91215 0.00005 -0.00002 0.00031 0.00029 1.91244 A25 1.90533 0.00003 -0.00038 0.00027 -0.00011 1.90522 A26 1.97088 0.00005 -0.00105 -0.00008 -0.00113 1.96974 A27 1.85623 -0.00002 0.00004 -0.00030 -0.00027 1.85596 A28 1.91073 -0.00006 0.00037 -0.00007 0.00031 1.91104 A29 1.90908 -0.00009 0.00028 0.00029 0.00058 1.90967 A30 1.92653 0.00011 -0.00007 0.00041 0.00032 1.92686 A31 1.88743 0.00000 0.00050 -0.00028 0.00022 1.88764 A32 1.92723 -0.00032 -0.00143 0.00033 -0.00111 1.92612 A33 1.92549 0.00015 -0.00057 0.00012 -0.00045 1.92503 A34 1.94050 0.00005 0.00027 0.00024 0.00051 1.94101 A35 1.94402 0.00013 0.00022 -0.00054 -0.00035 1.94367 A36 1.88255 0.00003 0.00091 -0.00005 0.00088 1.88344 A37 1.84221 -0.00003 0.00075 -0.00012 0.00063 1.84284 A38 1.95694 -0.00008 -0.00016 -0.00034 -0.00050 1.95645 A39 1.90375 0.00005 -0.00001 0.00022 0.00021 1.90396 A40 1.90393 0.00008 -0.00051 0.00055 0.00004 1.90397 A41 1.90249 -0.00000 0.00047 -0.00032 0.00015 1.90265 A42 1.91301 0.00000 0.00045 -0.00012 0.00033 1.91334 A43 1.88222 -0.00005 -0.00026 0.00002 -0.00024 1.88198 A44 1.95397 -0.00011 0.00085 -0.00084 0.00008 1.95405 A45 1.86185 0.00002 -0.00037 0.00024 -0.00016 1.86169 A46 1.97149 0.00001 -0.00061 0.00002 -0.00060 1.97088 A47 1.90196 0.00002 -0.00050 0.00040 -0.00016 1.90180 A48 1.89057 0.00007 0.00039 0.00016 0.00057 1.89114 A49 1.88163 -0.00001 0.00020 0.00007 0.00028 1.88191 A50 1.96720 -0.00011 -0.00073 -0.00012 -0.00087 1.96633 A51 1.90338 0.00003 0.00070 -0.00046 0.00024 1.90362 A52 1.90336 0.00004 0.00024 -0.00005 0.00020 1.90356 A53 1.93490 0.00003 0.00044 -0.00009 0.00035 1.93525 A54 1.90098 0.00004 -0.00044 0.00043 -0.00001 1.90097 A55 1.85013 -0.00001 -0.00018 0.00033 0.00014 1.85027 A56 1.91147 0.00002 0.00026 -0.00017 0.00009 1.91156 A57 1.90935 0.00000 0.00014 -0.00028 -0.00013 1.90922 A58 1.91181 -0.00005 0.00014 -0.00021 -0.00007 1.91174 A59 1.91017 -0.00001 -0.00017 0.00011 -0.00006 1.91011 A60 1.90500 0.00002 0.00018 0.00010 0.00027 1.90527 A61 1.91600 0.00002 -0.00055 0.00045 -0.00010 1.91590 A62 1.92627 -0.00006 -0.00005 0.00004 -0.00001 1.92626 A63 1.86098 -0.00006 0.00019 -0.00028 -0.00009 1.86090 A64 1.92808 0.00003 -0.00075 -0.00008 -0.00084 1.92724 A65 1.92037 -0.00004 -0.00079 0.00052 -0.00029 1.92008 A66 1.93392 0.00011 0.00168 -0.00061 0.00110 1.93501 A67 1.89256 0.00000 -0.00035 0.00044 0.00009 1.89264 A68 1.90967 -0.00015 -0.00061 0.00021 -0.00040 1.90927 A69 1.91275 -0.00005 0.00034 -0.00017 0.00017 1.91293 A70 1.92116 0.00013 -0.00006 -0.00007 -0.00013 1.92103 A71 1.94793 0.00016 -0.00011 0.00018 0.00009 1.94802 A72 1.91566 -0.00006 0.00001 0.00001 0.00001 1.91567 A73 1.85615 -0.00003 0.00046 -0.00019 0.00027 1.85642 A74 1.62301 0.00010 0.00027 0.00037 0.00044 1.62345 A75 1.78348 -0.00009 0.00630 -0.00122 0.00504 1.78853 A76 1.58384 -0.00003 0.00196 -0.00039 0.00135 1.58518 A77 1.77126 0.00009 -0.00939 0.00053 -0.00838 1.76288 A78 3.05601 -0.00008 0.00320 0.00011 0.00258 3.05860 A79 1.41011 -0.00005 0.00184 -0.00059 0.00134 1.41145 D1 0.88486 -0.00004 -0.00207 -0.00159 -0.00345 0.88140 D2 -0.35658 -0.00003 0.00360 0.00111 0.00452 -0.35206 D3 1.43120 0.00008 -0.00535 0.00162 -0.00349 1.42771 D4 2.84041 0.00002 -0.00320 0.00096 -0.00193 2.83848 D5 -1.00381 0.00004 -0.00044 0.00078 0.00034 -1.00347 D6 0.83954 -0.00009 0.00307 -0.00043 0.00267 0.84220 D7 -0.29506 -0.00008 -0.00381 -0.00074 -0.00447 -0.29953 D8 -2.09415 -0.00002 -0.00939 0.00038 -0.00889 -2.10304 D9 2.14198 -0.00000 0.06837 0.00047 0.06889 2.21087 D10 1.10486 -0.00006 -0.00284 0.00052 -0.00230 1.10256 D11 -3.08887 -0.00003 -0.00299 0.00044 -0.00253 -3.09141 D12 -1.00050 -0.00008 -0.00326 0.00047 -0.00277 -1.00328 D13 -0.98799 0.00000 -0.00242 0.00045 -0.00200 -0.98998 D14 1.10147 0.00003 -0.00258 0.00037 -0.00223 1.09924 D15 -3.09334 -0.00002 -0.00285 0.00040 -0.00247 -3.09582 D16 3.11465 -0.00031 -0.00134 -0.00046 -0.00178 3.11287 D17 1.02070 -0.00021 -0.00110 -0.00057 -0.00166 1.01904 D18 -1.01459 -0.00018 -0.00190 -0.00004 -0.00193 -1.01652 D19 -1.11981 -0.00013 -0.00220 0.00023 -0.00195 -1.12177 D20 3.06942 -0.00003 -0.00196 0.00012 -0.00184 3.06759 D21 1.03413 0.00001 -0.00276 0.00065 -0.00210 1.03203 D22 -1.84938 0.00008 0.00263 -0.00081 0.00184 -1.84754 D23 2.29267 0.00001 0.00294 -0.00106 0.00187 2.29455 D24 0.25713 -0.00001 0.00221 -0.00069 0.00152 0.25864 D25 2.36757 0.00015 0.00239 -0.00075 0.00167 2.36924 D26 0.22643 0.00008 0.00269 -0.00101 0.00170 0.22814 D27 -1.80911 0.00006 0.00197 -0.00064 0.00135 -1.80777 D28 -1.74169 0.00016 -0.00277 0.00101 -0.00182 -1.74352 D29 2.38499 0.00011 -0.00166 0.00139 -0.00030 2.38468 D30 0.34729 0.00002 -0.00240 0.00132 -0.00111 0.34618 D31 2.26394 0.00020 -0.00024 0.00096 0.00066 2.26460 D32 0.10744 0.00015 0.00087 0.00134 0.00218 0.10962 D33 -1.93026 0.00006 0.00013 0.00127 0.00137 -1.92888 D34 0.38515 0.00005 0.00193 -0.00040 0.00152 0.38667 D35 -1.77136 0.00000 0.00304 -0.00003 0.00304 -1.76832 D36 2.47413 -0.00009 0.00230 -0.00010 0.00223 2.47636 D37 -1.22357 -0.00003 -0.00495 -0.00037 -0.00534 -1.22891 D38 0.88539 -0.00005 -0.00446 -0.00085 -0.00533 0.88006 D39 2.93728 -0.00003 -0.00507 -0.00038 -0.00547 2.93181 D40 1.08475 -0.00002 -0.00655 -0.00064 -0.00715 1.07760 D41 -3.08948 -0.00005 -0.00606 -0.00111 -0.00713 -3.09661 D42 -1.03759 -0.00003 -0.00667 -0.00064 -0.00727 -1.04486 D43 2.99084 0.00007 -0.01051 0.00100 -0.00953 2.98131 D44 -1.18339 0.00005 -0.01003 0.00053 -0.00951 -1.19290 D45 0.86850 0.00007 -0.01063 0.00100 -0.00965 0.85885 D46 -1.10244 -0.00003 0.00099 -0.00071 0.00024 -1.10220 D47 3.10163 -0.00002 0.00135 -0.00087 0.00049 3.10212 D48 1.03741 -0.00002 0.00169 -0.00112 0.00059 1.03801 D49 2.90101 -0.00002 0.00252 -0.00074 0.00171 2.90272 D50 0.82190 -0.00000 0.00288 -0.00090 0.00196 0.82386 D51 -1.24232 -0.00001 0.00322 -0.00115 0.00207 -1.24025 D52 0.85268 0.00000 0.00271 -0.00074 0.00188 0.85456 D53 -1.22643 0.00002 0.00307 -0.00089 0.00213 -1.22430 D54 2.99253 0.00001 0.00341 -0.00114 0.00224 2.99477 D55 3.13282 0.00007 -0.00182 0.00048 -0.00141 3.13141 D56 -1.48105 0.00018 -0.00223 0.00073 -0.00183 -1.48288 D57 1.58352 0.00011 -0.00318 0.00082 -0.00227 1.58125 D58 -1.01352 0.00001 0.00167 -0.00028 0.00137 -1.01215 D59 0.65580 0.00012 0.00125 -0.00003 0.00094 0.65674 D60 -2.56282 0.00004 0.00030 0.00006 0.00051 -2.56231 D61 1.04326 -0.00000 -0.00144 0.00050 -0.00102 1.04224 D62 2.71258 0.00010 -0.00186 0.00074 -0.00144 2.71114 D63 -0.50604 0.00003 -0.00281 0.00083 -0.00187 -0.50792 D64 -1.90555 -0.00006 -0.00147 0.00009 -0.00140 -1.90694 D65 2.22088 -0.00004 -0.00205 0.00063 -0.00143 2.21945 D66 0.20791 -0.00007 -0.00235 0.00052 -0.00184 0.20607 D67 2.32471 -0.00002 -0.00088 0.00091 -0.00001 2.32471 D68 0.16795 0.00000 -0.00146 0.00145 -0.00004 0.16792 D69 -1.84502 -0.00002 -0.00175 0.00134 -0.00044 -1.84546 D70 0.37377 0.00012 -0.00268 0.00132 -0.00132 0.37245 D71 -1.78298 0.00014 -0.00326 0.00186 -0.00135 -1.78433 D72 2.48723 0.00012 -0.00355 0.00175 -0.00176 2.48547 D73 0.94770 0.00006 -0.00011 0.00085 0.00074 0.94844 D74 3.04125 0.00006 -0.00007 0.00071 0.00064 3.04189 D75 -1.14102 0.00006 -0.00057 0.00096 0.00039 -1.14063 D76 3.04902 0.00004 0.00011 -0.00059 -0.00047 3.04855 D77 -1.14062 0.00004 0.00015 -0.00073 -0.00057 -1.14119 D78 0.96029 0.00004 -0.00035 -0.00048 -0.00082 0.95948 D79 -1.29645 -0.00012 0.00135 -0.00028 0.00106 -1.29539 D80 0.79710 -0.00012 0.00139 -0.00042 0.00096 0.79806 D81 2.89801 -0.00012 0.00089 -0.00017 0.00072 2.89872 D82 -1.13835 -0.00018 0.00083 -0.00119 -0.00036 -1.13871 D83 3.05949 -0.00007 0.00170 -0.00168 0.00005 3.05954 D84 1.00646 -0.00006 0.00241 -0.00199 0.00045 1.00691 D85 3.07464 -0.00007 0.00101 -0.00048 0.00050 3.07514 D86 0.98929 0.00004 0.00189 -0.00097 0.00091 0.99020 D87 -1.06374 0.00006 0.00260 -0.00128 0.00131 -1.06243 D88 0.94802 -0.00013 0.00102 -0.00119 -0.00024 0.94778 D89 -1.13733 -0.00002 0.00189 -0.00167 0.00017 -1.13716 D90 3.09283 -0.00001 0.00260 -0.00199 0.00057 3.09339 D91 -1.70752 -0.00001 -0.00289 -0.00011 -0.00307 -1.71059 D92 2.13753 -0.00010 -0.07488 -0.00134 -0.07628 2.06126 D93 0.07663 -0.00010 0.00313 -0.00127 0.00180 0.07843 D94 0.50122 0.00007 -0.00404 0.00088 -0.00318 0.49803 D95 -1.93691 -0.00002 -0.07603 -0.00035 -0.07639 -2.01331 D96 2.28537 -0.00002 0.00198 -0.00028 0.00168 2.28705 D97 2.50665 0.00001 -0.00410 0.00103 -0.00308 2.50357 D98 0.06852 -0.00008 -0.07609 -0.00019 -0.07629 -0.00777 D99 -1.99238 -0.00008 0.00192 -0.00013 0.00179 -1.99059 D100 -0.89543 -0.00007 0.00062 -0.00024 0.00041 -0.89503 D101 1.25031 -0.00001 -0.00097 -0.00023 -0.00120 1.24911 D102 -3.01905 0.00004 0.00059 -0.00070 -0.00011 -3.01916 D103 1.16790 -0.00012 0.00020 -0.00047 -0.00025 1.16765 D104 -2.96955 -0.00006 -0.00139 -0.00046 -0.00186 -2.97140 D105 -0.95572 -0.00002 0.00017 -0.00093 -0.00077 -0.95649 D106 -3.04061 -0.00011 0.00095 -0.00039 0.00058 -3.04003 D107 -0.89487 -0.00005 -0.00064 -0.00038 -0.00103 -0.89590 D108 1.11896 -0.00000 0.00091 -0.00085 0.00006 1.11902 D109 -0.91351 0.00002 -0.00141 0.00047 -0.00091 -0.91442 D110 1.22567 0.00000 -0.00069 -0.00029 -0.00096 1.22471 D111 -3.02832 0.00002 -0.00092 0.00030 -0.00059 -3.02891 D112 1.14179 0.00000 -0.00167 0.00051 -0.00116 1.14063 D113 -3.00222 -0.00002 -0.00096 -0.00025 -0.00121 -3.00343 D114 -0.97302 0.00000 -0.00119 0.00034 -0.00085 -0.97386 D115 -3.09873 0.00004 -0.00149 0.00089 -0.00061 -3.09933 D116 -0.95955 0.00002 -0.00077 0.00014 -0.00066 -0.96021 D117 1.06965 0.00004 -0.00101 0.00073 -0.00029 1.06936 D118 -0.88501 0.00016 0.00038 0.00092 0.00129 -0.88372 D119 1.23503 0.00010 0.00032 0.00096 0.00130 1.23632 D120 -2.99485 0.00013 0.00083 0.00085 0.00169 -2.99316 D121 1.16401 0.00003 0.00009 0.00091 0.00100 1.16501 D122 -2.99914 -0.00003 0.00004 0.00096 0.00100 -2.99814 D123 -0.94584 0.00000 0.00055 0.00085 0.00140 -0.94444 D124 -3.02640 0.00008 0.00022 0.00141 0.00161 -3.02479 D125 -0.90637 0.00002 0.00016 0.00146 0.00162 -0.90475 D126 1.14694 0.00005 0.00067 0.00135 0.00202 1.14895 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.028900 0.001800 NO RMS Displacement 0.003472 0.001200 NO Predicted change in Energy=-8.970051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.397862 -1.508378 -0.705840 2 16 0 -3.142870 -0.873236 0.180240 3 16 0 -3.227369 0.959311 -0.720233 4 16 0 -1.399663 1.641204 -0.067997 5 7 0 1.639301 1.483655 -0.328460 6 7 0 0.927676 -0.335866 1.795834 7 7 0 1.637091 -1.265026 -0.880074 8 6 0 1.416212 2.710676 -1.142197 9 6 0 1.768510 1.879073 1.108713 10 6 0 1.962396 0.675342 2.043847 11 6 0 -0.155415 -0.275604 2.773691 12 6 0 1.412528 -1.700508 1.598255 13 6 0 2.295992 -1.819413 0.354522 14 6 0 1.281831 -2.394533 -1.776469 15 6 0 2.564941 -0.382182 -1.640777 16 6 0 2.905315 0.850742 -0.827642 17 1 0 2.299236 3.372324 -1.062535 18 1 0 1.269450 2.415796 -2.192501 19 1 0 0.525880 3.242959 -0.790459 20 1 0 0.831970 2.401899 1.372553 21 1 0 2.607661 2.595322 1.221491 22 1 0 2.964596 0.233319 1.926486 23 1 0 1.920207 1.044265 3.087158 24 1 0 0.169215 -0.622307 3.779554 25 1 0 -0.514081 0.763429 2.850588 26 1 0 -0.994889 -0.897293 2.420767 27 1 0 0.519761 -2.338094 1.466843 28 1 0 1.983419 -2.089055 2.472559 29 1 0 3.258310 -1.310470 0.507353 30 1 0 2.537271 -2.882700 0.187587 31 1 0 0.672999 -3.123530 -1.224777 32 1 0 0.708689 -2.013534 -2.634340 33 1 0 2.205436 -2.888487 -2.133040 34 1 0 2.036396 -0.090776 -2.566081 35 1 0 3.483932 -0.936625 -1.921363 36 1 0 3.555344 0.607577 0.022358 37 1 0 3.465003 1.565969 -1.451919 38 28 0 0.124397 0.075663 -0.445391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.057570 0.000000 3 S 3.071937 2.043580 0.000000 4 S 3.213520 3.069658 2.056915 0.000000 5 N 4.280074 5.355639 4.910489 3.054172 0.000000 6 N 3.611272 4.412285 5.027174 3.577594 2.886121 7 N 3.049675 4.911801 5.351280 4.281065 2.803485 8 C 5.090171 5.947982 4.980782 3.197942 1.489133 9 C 4.979290 5.706042 5.399057 3.388001 1.496167 10 C 4.860117 5.651094 5.886802 4.086100 2.526975 11 C 3.894938 4.001005 4.813463 3.646573 3.992410 12 C 3.639239 4.842189 5.829123 4.674597 3.728613 13 C 3.855602 5.523300 6.275662 5.080577 3.436273 14 C 3.018654 5.071591 5.718111 5.137749 4.155101 15 C 4.224480 6.011351 6.016466 4.720786 2.461775 16 C 4.908932 6.369338 6.134586 4.442379 1.500851 17 H 6.133271 7.013257 6.040129 4.203301 2.131068 18 H 4.972309 5.993012 4.950789 3.498239 2.116678 19 H 5.126709 5.598664 4.393957 2.606777 2.132674 20 H 4.958036 5.286536 4.789472 2.762974 2.094850 21 H 6.049724 6.795859 6.363521 4.316453 2.139128 22 H 5.384578 6.447866 6.772933 5.000686 2.899057 23 H 5.649106 6.145057 6.403201 4.618753 3.455201 24 H 4.833178 4.897748 5.855458 4.731650 4.844792 25 H 4.311653 4.089005 4.488993 3.173780 3.906677 26 H 3.211150 3.103927 4.277479 3.577954 4.490670 27 H 3.014341 4.149219 5.449510 4.677043 4.368323 28 H 4.676800 5.745588 6.829258 5.640435 4.552843 29 H 4.815697 6.424428 6.980180 5.544378 3.335702 30 H 4.262892 6.025114 6.986864 6.002540 4.487506 31 H 2.677028 4.647446 5.668954 5.323229 4.792002 32 H 2.900319 4.904757 5.290952 4.938459 4.291090 33 H 4.114043 6.165782 6.805656 6.146483 4.763680 34 H 4.155023 5.914331 5.676008 4.587667 2.764683 35 H 5.063230 6.952356 7.076641 5.824918 3.434787 36 H 5.435235 6.861764 6.832303 5.062475 2.135839 37 H 5.801353 7.230328 6.759530 5.058249 2.145256 38 Ni 2.212304 3.459314 3.477170 2.217230 2.071485 6 7 8 9 10 6 N 0.000000 7 N 2.920119 0.000000 8 C 4.260530 3.990451 0.000000 9 C 2.466798 3.722620 2.425341 0.000000 10 C 1.467889 3.524226 3.819919 1.536566 0.000000 11 C 1.460453 4.188321 5.169339 3.334107 2.433535 12 C 1.461632 2.526300 5.193134 3.630396 2.479026 13 C 2.480037 1.505232 4.851380 3.811278 3.031322 14 C 4.138223 1.485099 5.146214 5.179270 4.947941 15 C 3.806978 1.489627 3.336754 3.647913 3.880448 16 C 3.493096 2.467309 2.403274 2.469668 3.027427 17 H 4.878742 4.687935 1.106279 2.688083 4.127564 18 H 4.857497 3.925057 1.100741 3.381590 4.632062 19 H 4.433772 4.643786 1.095325 2.647861 4.085281 20 H 2.771945 4.378228 2.600125 1.104566 2.170138 21 H 3.426964 4.501207 2.649505 1.109011 2.186083 22 H 2.118981 3.447330 4.236934 2.192688 1.101618 23 H 2.134806 4.599121 4.573662 2.152710 1.107421 24 H 2.143002 4.927463 6.073502 3.993500 2.812840 25 H 2.097527 4.760253 4.843567 3.080424 2.606056 26 H 2.098094 4.237699 5.614763 4.131109 3.370576 27 H 2.069673 2.812103 5.753329 4.412723 3.390417 28 H 2.155509 3.469743 6.035363 4.201464 2.797522 29 H 2.835823 2.134331 4.720588 3.571319 2.825537 30 H 3.415204 2.137076 5.857556 4.910595 4.054115 31 H 4.118255 2.121870 5.881935 5.627731 5.174735 32 H 4.742254 2.121236 5.004522 5.503277 5.539609 33 H 4.856397 2.128043 5.740668 5.781824 5.496029 34 H 4.507287 2.093066 3.203156 4.178060 4.673741 35 H 4.551144 2.145449 4.264431 4.477967 4.542731 36 H 3.307558 2.828554 3.217934 2.447375 2.574587 37 H 4.539042 3.418011 2.367240 3.087549 3.907867 38 Ni 2.416134 2.067519 3.016226 2.893205 3.151850 11 12 13 14 15 11 C 0.000000 12 C 2.422901 0.000000 13 C 3.774271 1.530203 0.000000 14 C 5.221063 3.447828 2.429076 0.000000 15 C 5.186447 3.682034 2.473699 2.390469 0.000000 16 C 4.858634 3.823907 2.983038 3.750704 1.515633 17 H 5.835179 5.796523 5.381654 5.899275 3.808054 18 H 5.825542 5.597702 5.047585 4.828302 3.132312 19 H 5.054464 5.561472 5.483784 5.772780 4.245286 20 H 3.179172 4.149425 4.582491 5.755386 4.453588 21 H 4.276228 4.474869 4.509840 5.970280 4.130367 22 H 3.272801 2.501267 2.670545 4.842436 3.641969 23 H 2.479621 3.163598 3.976075 5.990637 4.980342 24 H 1.112362 2.732474 4.205603 5.937011 5.931034 25 H 1.101882 3.369146 4.560475 5.882830 5.564635 26 H 1.102619 2.667833 3.993691 5.004196 5.425299 27 H 2.533294 1.104906 2.159001 3.332118 4.203053 28 H 2.820265 1.114132 2.157890 4.317381 4.491227 29 H 4.226199 2.179245 1.099289 3.208972 2.440685 30 H 4.553619 2.156991 1.103024 2.381586 3.097785 31 H 4.978424 3.246753 2.613238 1.098398 3.356709 32 H 5.745771 4.302120 3.389766 1.099816 2.663484 33 H 6.039602 3.995317 2.709074 1.106426 2.579367 34 H 5.775064 4.508009 3.403748 2.549539 1.104746 35 H 5.977067 4.154750 2.714806 2.644945 1.109360 36 H 4.703145 3.521700 2.754375 4.173404 2.174060 37 H 5.861280 4.917936 4.011313 4.533999 2.154314 38 Ni 3.250257 2.998425 2.991153 3.035340 2.755871 16 17 18 19 20 16 C 0.000000 17 H 2.604013 0.000000 18 H 2.643537 1.803393 0.000000 19 H 3.374284 1.798763 1.789642 0.000000 20 H 3.397897 3.004039 3.591823 2.340874 0.000000 21 H 2.707601 2.432207 3.671291 2.966679 1.792572 22 H 2.823110 4.385238 4.960119 4.731496 3.091549 23 H 4.041479 4.773204 5.493577 4.670580 2.442806 24 H 5.557192 6.628718 6.790143 5.996041 3.921571 25 H 5.022875 5.480293 5.598575 4.526235 2.584767 26 H 5.368368 6.419835 6.114412 5.455859 3.914183 27 H 4.596107 6.494086 6.045850 6.020265 4.751199 28 H 4.514823 6.513316 6.524279 6.418884 4.764925 29 H 2.564694 5.031196 5.012967 5.466644 4.518559 30 H 3.886481 6.383165 5.945271 6.521193 5.677956 31 H 4.575565 6.698290 5.654767 6.382982 6.107516 32 H 4.036508 5.831627 4.486495 5.573512 5.963760 33 H 4.021906 6.352364 5.386560 6.497543 6.493363 34 H 2.159548 3.784547 2.647768 4.067958 4.814240 35 H 2.173869 4.550619 4.026931 5.243847 5.387813 36 H 1.097345 3.224690 3.660679 4.096774 3.529785 37 H 1.102054 2.184846 2.468020 3.447937 3.950859 38 Ni 2.912107 3.997345 3.136840 3.211234 3.035943 21 22 23 24 25 21 H 0.000000 22 H 2.490679 0.000000 23 H 2.521723 1.759415 0.000000 24 H 4.779419 3.461230 2.514528 0.000000 25 H 3.969265 3.638155 2.461827 1.802814 0.000000 26 H 5.158971 4.147302 3.565320 1.810264 1.781550 27 H 5.362659 3.577800 4.003377 2.900938 3.550074 28 H 4.888582 2.579597 3.193654 2.674121 3.810129 29 H 4.023499 2.117426 3.740414 4.552294 4.901300 30 H 5.575180 3.593877 4.920299 4.859969 5.449457 31 H 6.514017 5.142987 6.125262 5.617228 5.755538 32 H 6.301990 5.562248 6.599504 6.585180 6.268263 33 H 6.441026 5.177041 6.542046 6.651356 6.750468 34 H 4.678372 4.598886 5.767229 6.635961 6.047719 35 H 4.808329 4.055173 5.608427 6.602016 6.453357 36 H 2.507420 2.028487 3.501053 5.205287 4.958165 37 H 2.990271 3.666059 4.823048 6.558894 5.915129 38 Ni 3.910726 3.703699 4.079464 4.282445 3.426975 26 27 28 29 30 26 H 0.000000 27 H 2.297834 0.000000 28 H 3.208316 1.793259 0.000000 29 H 4.682047 3.078357 2.468517 0.000000 30 H 4.626563 2.450192 2.481476 1.758992 0.000000 31 H 4.585627 2.808061 4.056800 3.601568 2.351230 32 H 5.449980 4.118341 5.264129 4.106714 3.473102 33 H 5.911352 4.012928 4.679735 3.251208 2.344239 34 H 5.891334 4.859536 5.420684 3.525156 3.953277 35 H 6.238227 4.714909 4.783951 2.467656 3.021762 36 H 5.359255 4.469707 3.968155 2.000588 3.639479 37 H 6.399687 5.695202 5.563795 3.486455 4.831079 38 Ni 3.227120 3.104701 4.081224 3.556753 3.869694 31 32 33 34 35 31 H 0.000000 32 H 1.794502 0.000000 33 H 1.796817 1.804743 0.000000 34 H 3.585463 2.337619 2.836069 0.000000 35 H 3.628930 3.061052 2.342888 1.796241 0.000000 36 H 4.876927 4.693795 4.323246 3.081382 2.483488 37 H 5.462443 4.669928 4.678954 2.455011 2.546314 38 Ni 3.338149 3.081824 3.995630 2.860204 3.806533 36 37 38 36 H 0.000000 37 H 1.760730 0.000000 38 Ni 3.503301 3.793911 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.487816 -1.561881 -0.497049 2 16 0 -3.195046 -0.891096 0.435158 3 16 0 -3.343085 0.885636 -0.563606 4 16 0 -1.493745 1.619153 -0.041312 5 7 0 1.530706 1.471980 -0.440063 6 7 0 0.942389 -0.227669 1.817096 7 7 0 1.532346 -1.303890 -0.832582 8 6 0 1.255123 2.648078 -1.310906 9 6 0 1.724597 1.950780 0.964099 10 6 0 1.976600 0.804700 1.956083 11 6 0 -0.092952 -0.120008 2.841498 12 6 0 1.432232 -1.597384 1.674614 13 6 0 2.256034 -1.780593 0.398172 14 6 0 1.146847 -2.486174 -1.644441 15 6 0 2.412658 -0.458797 -1.686897 16 6 0 2.778135 0.821796 -0.963260 17 1 0 2.133584 3.320506 -1.312382 18 1 0 1.061220 2.291838 -2.334197 19 1 0 0.376930 3.192397 -0.947274 20 1 0 0.796122 2.480200 1.242873 21 1 0 2.560229 2.679265 0.994654 22 1 0 2.976815 0.364946 1.815546 23 1 0 1.980627 1.232890 2.977366 24 1 0 0.283560 -0.405353 3.848556 25 1 0 -0.458973 0.918728 2.876141 26 1 0 -0.941518 -0.767964 2.566077 27 1 0 0.541282 -2.248860 1.623583 28 1 0 2.048832 -1.930061 2.540883 29 1 0 3.218906 -1.255728 0.474539 30 1 0 2.500744 -2.849712 0.280853 31 1 0 0.573394 -3.187113 -1.022897 32 1 0 0.528874 -2.160103 -2.493783 33 1 0 2.057616 -2.992234 -2.016707 34 1 0 1.836972 -0.225691 -2.600523 35 1 0 3.323148 -1.020894 -1.979705 36 1 0 3.470997 0.633506 -0.133407 37 1 0 3.299161 1.504390 -1.654000 38 28 0 0.027600 0.047097 -0.402221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4530731 0.2769847 0.2519738 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2700.3124106958 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51019 LenP2D= 106093. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.89D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.004116 0.000258 0.000473 Ang= 0.48 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 18287883. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 345. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1091 861. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2342 210. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 4 DX= 1.15D-01 DF= -3.21D-07 DXR= 8.71D-02 DFR= 7.65D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-05 Max=4.29D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.03D-05 Max=2.04D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.65D-06 Max=3.29D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.19D-06 Max=7.08D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.09D-05 Max=8.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.74D-06 Max=5.38D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.96D-06 Max=2.41D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.22D-06 Max=7.41D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.67D-07 Max=7.80D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.93D-07 Max=3.89D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.89D-07 Max=1.50D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.42D-07 Max=8.38D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.50D-08 Max=3.50D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.96D-08 Max=1.86D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.30D-08 Max=1.43D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.58D-08 Max=7.49D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.11D-09 Max=4.57D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=4.07D-09 Max=3.17D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 17 iterations. Minimum is close to point 2 DX= 2.00D-05 DF= 0.00D+00 DXR= 2.00D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.95D-08 Max=1.81D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-08 Max=1.41D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.96D-08 Max=5.76D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.47D-08 Max=5.26D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-08 Max=2.24D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.24D-09 Max=7.63D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.25D-09 Max=3.55D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.19D-09 Max=2.68D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.96D-09 Max=3.16D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.04D-10 Max=4.66D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.33D-10 Max=3.25D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.29D-10 Max=1.10D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.24D-10 Max=6.93D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.05D-11 Max=3.93D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.33D-11 Max=3.49D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.94D-11 Max=1.66D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.52D-11 Max=6.25D-10 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=7.20D-12 Max=3.71D-10 NDo= 1 Linear equations converged to 6.129D-11 6.129D-10 after 18 iterations. QCLLim is confused: Bigger=T Turned=T NLin= 4 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 DE= 0.000D+00 3.274D-11 6.366D-12 1.546D-10 QCLLim is confused: Bigger=T Turned=T NLin= 5 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 DE= 0.000D+00 3.274D-11 6.366D-12 1.546D-10 6.639D-10 QCLLim is confused: Bigger=T Turned=T NLin= 6 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 DE= 0.000D+00 3.274D-11 6.366D-12 1.546D-10 6.639D-10 2.931D-09 QCLLim is confused: Bigger=T Turned=T NLin= 7 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 DE= 0.000D+00 3.274D-11 6.366D-12 1.546D-10 6.639D-10 2.931D-09 1.226D-08 Restarting incremental Fock formation. Search did not lower the energy significantly. No lower point found -- using Newton-Raphson step. Error on total polarization charges = 0.02141 SCF Done: E(RMN15L) = -3620.52718694 a.u. after 5 cycles Convg = 0.3656D-09 61 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51019 LenP2D= 106093. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000282461 0.000071916 0.000223262 2 16 0.000308677 -0.000723371 0.000189865 3 16 -0.000042686 0.000631160 -0.000355487 4 16 0.000269803 0.000133295 0.000279016 5 7 0.000159481 -0.000025690 -0.000172368 6 7 0.000051867 -0.000244832 -0.000340763 7 7 -0.000451601 0.000109880 0.000761299 8 6 -0.000165921 -0.000082749 0.000099576 9 6 0.000013342 -0.000063825 0.000072460 10 6 -0.000052323 0.000008327 -0.000046284 11 6 -0.000137411 0.000072792 -0.000121867 12 6 0.000042571 -0.000097026 0.000334264 13 6 0.000229092 -0.000120011 -0.000092867 14 6 0.000059224 -0.000225478 -0.000226811 15 6 0.000339760 0.000104718 -0.000272854 16 6 -0.000092302 0.000045457 0.000087950 17 1 0.000000384 0.000008408 -0.000017901 18 1 0.000012285 0.000000500 -0.000005763 19 1 -0.000115443 -0.000032132 0.000051449 20 1 0.000032097 0.000015117 -0.000006453 21 1 0.000016527 0.000038386 -0.000011283 22 1 -0.000023571 0.000064807 -0.000028130 23 1 0.000014195 0.000004960 0.000027462 24 1 0.000027861 0.000008461 0.000008810 25 1 -0.000004565 -0.000003490 0.000030331 26 1 0.000003489 0.000006257 0.000039692 27 1 0.000038130 0.000009670 0.000025792 28 1 -0.000018729 0.000018770 -0.000007063 29 1 -0.000038471 -0.000009942 0.000014647 30 1 0.000016767 0.000017462 -0.000031810 31 1 0.000015204 0.000004822 0.000011288 32 1 -0.000017162 0.000002660 0.000028518 33 1 -0.000010060 0.000030208 0.000042747 34 1 -0.000009159 -0.000052746 0.000011777 35 1 -0.000037403 0.000028872 0.000053795 36 1 0.000031755 0.000066850 -0.000027389 37 1 0.000041707 -0.000022130 -0.000026256 38 28 -0.000224947 0.000199666 -0.000602649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761299 RMS 0.000178889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699358 RMS 0.000090772 Search for a local minimum. Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -1.90D-05 DEPred=-8.97D-06 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.5485D+00 4.5801D-01 Trust test= 2.11D+00 RLast= 1.53D-01 DXMaxT set to 9.21D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00034 0.00608 0.00635 0.00643 0.00702 Eigenvalues --- 0.00727 0.00821 0.00936 0.01479 0.01782 Eigenvalues --- 0.01993 0.02179 0.02675 0.02903 0.03298 Eigenvalues --- 0.03887 0.03981 0.04222 0.04498 0.04548 Eigenvalues --- 0.04886 0.04959 0.05022 0.05180 0.05322 Eigenvalues --- 0.05506 0.05676 0.05916 0.06029 0.06034 Eigenvalues --- 0.06075 0.06089 0.06311 0.06752 0.07010 Eigenvalues --- 0.07402 0.07503 0.07554 0.07828 0.08034 Eigenvalues --- 0.08126 0.08194 0.08299 0.08509 0.08905 Eigenvalues --- 0.09155 0.09295 0.09533 0.09677 0.10028 Eigenvalues --- 0.10653 0.11569 0.12088 0.12604 0.12979 Eigenvalues --- 0.14177 0.15446 0.15926 0.15975 0.15990 Eigenvalues --- 0.16001 0.16006 0.16033 0.16084 0.16112 Eigenvalues --- 0.16220 0.16782 0.17686 0.19540 0.22024 Eigenvalues --- 0.23423 0.27527 0.27852 0.28237 0.28575 Eigenvalues --- 0.28756 0.29498 0.30437 0.31917 0.32486 Eigenvalues --- 0.32586 0.32636 0.32675 0.32744 0.32819 Eigenvalues --- 0.32873 0.32922 0.33044 0.33157 0.33195 Eigenvalues --- 0.33213 0.33251 0.33262 0.33492 0.33511 Eigenvalues --- 0.33557 0.33574 0.33622 0.33694 0.33780 Eigenvalues --- 0.33908 0.33982 0.34583 0.34664 0.35670 Eigenvalues --- 0.37321 0.38505 0.83998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.19628477D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38353 -0.06757 -0.29717 -0.42735 0.27982 RFO-DIIS coefs: 0.04437 0.12568 -0.04130 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00200980 RMS(Int)= 0.00003160 Iteration 2 RMS(Cart)= 0.00003438 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88824 -0.00031 0.00053 -0.00123 -0.00070 3.88754 R2 4.18065 0.00002 0.00302 -0.00141 0.00162 4.18227 R3 3.86181 0.00070 0.00280 0.00066 0.00346 3.86526 R4 3.88701 0.00001 0.00147 -0.00085 0.00062 3.88763 R5 4.18996 -0.00004 -0.00261 0.00156 -0.00105 4.18891 R6 2.81405 -0.00012 -0.00042 0.00009 -0.00033 2.81372 R7 2.82735 0.00000 -0.00012 0.00018 0.00005 2.82740 R8 2.83620 0.00001 -0.00085 0.00029 -0.00056 2.83563 R9 2.77391 -0.00001 0.00044 -0.00009 0.00036 2.77426 R10 2.75986 0.00006 0.00053 -0.00001 0.00052 2.76037 R11 2.76208 0.00003 0.00061 -0.00018 0.00042 2.76251 R12 4.56583 -0.00005 -0.00482 0.00029 -0.00453 4.56130 R13 2.84448 0.00009 -0.00040 0.00042 0.00003 2.84451 R14 2.80643 0.00022 0.00057 0.00022 0.00079 2.80722 R15 2.81499 0.00029 0.00092 0.00047 0.00139 2.81638 R16 3.90705 -0.00000 -0.00388 0.00136 -0.00251 3.90453 R17 2.09056 0.00001 0.00013 -0.00001 0.00012 2.09068 R18 2.08010 -0.00000 0.00004 -0.00001 0.00003 2.08013 R19 2.06986 0.00010 -0.00006 0.00008 0.00002 2.06989 R20 2.90369 -0.00009 -0.00030 0.00018 -0.00011 2.90358 R21 2.08733 -0.00002 -0.00011 0.00002 -0.00009 2.08723 R22 2.09573 0.00003 -0.00011 0.00011 -0.00000 2.09573 R23 2.08176 -0.00005 -0.00019 0.00000 -0.00019 2.08157 R24 2.09272 0.00003 -0.00025 0.00015 -0.00010 2.09262 R25 2.10206 0.00001 -0.00019 0.00013 -0.00006 2.10200 R26 2.08226 -0.00000 -0.00016 0.00001 -0.00015 2.08211 R27 2.08365 -0.00001 0.00024 -0.00003 0.00022 2.08386 R28 2.89166 0.00007 0.00015 0.00004 0.00020 2.89186 R29 2.08797 -0.00004 0.00003 -0.00004 -0.00001 2.08796 R30 2.10541 -0.00002 -0.00019 -0.00000 -0.00019 2.10521 R31 2.07735 -0.00004 0.00013 -0.00012 0.00001 2.07736 R32 2.08441 -0.00001 -0.00019 0.00009 -0.00010 2.08431 R33 2.07567 -0.00001 0.00006 -0.00006 -0.00000 2.07567 R34 2.07835 -0.00001 0.00004 -0.00006 -0.00002 2.07833 R35 2.09084 -0.00003 -0.00012 -0.00005 -0.00017 2.09067 R36 2.86413 -0.00001 -0.00015 0.00036 0.00020 2.86434 R37 2.08767 -0.00002 0.00016 -0.00015 0.00001 2.08768 R38 2.09639 -0.00006 -0.00024 -0.00005 -0.00028 2.09610 R39 2.07368 -0.00001 0.00014 -0.00006 0.00009 2.07377 R40 2.08258 0.00002 -0.00005 0.00010 0.00006 2.08264 A1 1.88792 0.00002 -0.00040 0.00054 0.00014 1.88807 A2 1.69322 -0.00003 0.00037 -0.00031 0.00007 1.69329 A3 1.69191 -0.00008 -0.00132 -0.00003 -0.00135 1.69055 A4 1.89941 -0.00004 0.00069 -0.00081 -0.00012 1.89929 A5 1.89660 -0.00011 0.00028 -0.00020 0.00008 1.89669 A6 1.86722 0.00029 -0.00043 0.00107 0.00064 1.86785 A7 1.93702 -0.00013 0.00027 -0.00013 0.00013 1.93715 A8 1.96190 -0.00001 -0.00020 0.00001 -0.00019 1.96172 A9 2.01771 0.00005 -0.00063 -0.00010 -0.00073 2.01698 A10 1.84808 -0.00009 0.00259 -0.00121 0.00139 1.84948 A11 1.95524 -0.00005 -0.00124 0.00020 -0.00106 1.95418 A12 1.94711 -0.00003 0.00003 -0.00033 -0.00029 1.94682 A13 1.71521 0.00014 -0.00024 0.00147 0.00122 1.71644 A14 1.89617 -0.00012 -0.00026 -0.00021 -0.00047 1.89570 A15 1.94386 0.00008 -0.00052 -0.00040 -0.00092 1.94295 A16 1.96780 0.00008 0.00076 0.00025 0.00102 1.96882 A17 1.86661 -0.00001 -0.00139 0.00010 -0.00129 1.86532 A18 2.03205 0.00014 0.00013 0.00060 0.00073 2.03278 A19 1.75054 -0.00018 0.00118 -0.00041 0.00077 1.75130 A20 1.91122 0.00004 0.00007 0.00007 0.00014 1.91136 A21 1.89721 0.00001 -0.00005 0.00012 0.00008 1.89729 A22 1.92486 -0.00012 0.00046 -0.00058 -0.00011 1.92475 A23 1.91278 -0.00001 -0.00003 -0.00018 -0.00021 1.91257 A24 1.91244 0.00005 -0.00012 0.00029 0.00017 1.91261 A25 1.90522 0.00003 -0.00034 0.00027 -0.00007 1.90514 A26 1.96974 0.00008 -0.00093 0.00053 -0.00040 1.96935 A27 1.85596 0.00002 -0.00044 0.00023 -0.00021 1.85575 A28 1.91104 -0.00008 0.00031 -0.00034 -0.00003 1.91101 A29 1.90967 -0.00013 0.00063 -0.00015 0.00048 1.91015 A30 1.92686 0.00011 0.00000 0.00019 0.00020 1.92705 A31 1.88764 -0.00000 0.00047 -0.00051 -0.00004 1.88760 A32 1.92612 -0.00027 -0.00131 0.00085 -0.00046 1.92566 A33 1.92503 0.00015 -0.00082 0.00042 -0.00040 1.92463 A34 1.94101 0.00003 0.00052 -0.00020 0.00032 1.94133 A35 1.94367 0.00011 -0.00039 -0.00023 -0.00062 1.94305 A36 1.88344 0.00003 0.00131 -0.00046 0.00085 1.88429 A37 1.84284 -0.00004 0.00085 -0.00047 0.00038 1.84322 A38 1.95645 -0.00005 -0.00041 -0.00017 -0.00058 1.95587 A39 1.90396 0.00004 0.00008 0.00019 0.00027 1.90423 A40 1.90397 0.00005 -0.00008 0.00028 0.00021 1.90418 A41 1.90265 -0.00001 0.00028 -0.00028 -0.00000 1.90264 A42 1.91334 -0.00001 0.00042 -0.00023 0.00019 1.91353 A43 1.88198 -0.00002 -0.00030 0.00024 -0.00006 1.88192 A44 1.95405 -0.00010 -0.00044 -0.00041 -0.00085 1.95320 A45 1.86169 0.00002 -0.00019 0.00015 -0.00005 1.86164 A46 1.97088 0.00004 -0.00051 0.00026 -0.00025 1.97063 A47 1.90180 0.00002 -0.00019 0.00015 -0.00004 1.90176 A48 1.89114 0.00005 0.00092 0.00001 0.00093 1.89207 A49 1.88191 -0.00002 0.00042 -0.00015 0.00027 1.88218 A50 1.96633 -0.00005 -0.00131 0.00032 -0.00099 1.96534 A51 1.90362 0.00001 0.00049 -0.00038 0.00011 1.90373 A52 1.90356 0.00001 0.00041 -0.00021 0.00019 1.90376 A53 1.93525 0.00002 0.00021 -0.00020 0.00002 1.93527 A54 1.90097 0.00003 0.00019 0.00038 0.00056 1.90153 A55 1.85027 -0.00001 0.00011 0.00008 0.00019 1.85046 A56 1.91156 -0.00001 0.00017 -0.00024 -0.00007 1.91149 A57 1.90922 -0.00001 -0.00000 -0.00014 -0.00015 1.90907 A58 1.91174 -0.00005 0.00000 -0.00024 -0.00024 1.91150 A59 1.91011 0.00001 -0.00017 0.00019 0.00002 1.91013 A60 1.90527 0.00002 0.00024 -0.00000 0.00024 1.90551 A61 1.91590 0.00004 -0.00025 0.00045 0.00020 1.91610 A62 1.92626 -0.00006 0.00018 0.00014 0.00033 1.92658 A63 1.86090 -0.00006 0.00001 -0.00031 -0.00029 1.86060 A64 1.92724 0.00007 -0.00103 0.00026 -0.00077 1.92647 A65 1.92008 -0.00001 -0.00082 0.00068 -0.00015 1.91994 A66 1.93501 0.00005 0.00172 -0.00099 0.00073 1.93574 A67 1.89264 -0.00000 -0.00015 0.00026 0.00010 1.89275 A68 1.90927 -0.00016 -0.00046 0.00063 0.00017 1.90944 A69 1.91293 -0.00001 0.00047 -0.00037 0.00011 1.91303 A70 1.92103 0.00014 -0.00007 0.00010 0.00002 1.92105 A71 1.94802 0.00013 0.00031 -0.00004 0.00026 1.94828 A72 1.91567 -0.00003 -0.00052 0.00011 -0.00041 1.91526 A73 1.85642 -0.00005 0.00030 -0.00045 -0.00016 1.85626 A74 1.62345 0.00008 0.00012 -0.00005 0.00007 1.62352 A75 1.78853 -0.00013 0.00332 -0.00154 0.00179 1.79032 A76 1.58518 -0.00002 0.00057 0.00017 0.00077 1.58595 A77 1.76288 0.00009 -0.00499 0.00061 -0.00440 1.75848 A78 3.05860 -0.00007 0.00169 -0.00005 0.00174 3.06034 A79 1.41145 -0.00006 0.00050 -0.00058 -0.00007 1.41138 D1 0.88140 -0.00001 -0.00121 -0.00022 -0.00143 0.87997 D2 -0.35206 -0.00004 0.00207 0.00060 0.00267 -0.34939 D3 1.42771 0.00006 -0.00271 0.00106 -0.00166 1.42604 D4 2.83848 -0.00000 -0.00211 0.00053 -0.00161 2.83687 D5 -1.00347 -0.00004 -0.00020 -0.00061 -0.00080 -1.00427 D6 0.84220 -0.00001 0.00189 0.00091 0.00281 0.84501 D7 -0.29953 -0.00009 -0.00266 -0.00110 -0.00377 -0.30330 D8 -2.10304 0.00002 -0.00558 0.00043 -0.00517 -2.10821 D9 2.21087 -0.00002 0.04451 0.00036 0.04488 2.25575 D10 1.10256 -0.00004 -0.00189 0.00101 -0.00088 1.10168 D11 -3.09141 -0.00002 -0.00191 0.00091 -0.00100 -3.09241 D12 -1.00328 -0.00006 -0.00208 0.00097 -0.00111 -1.00439 D13 -0.98998 0.00000 -0.00212 0.00067 -0.00145 -0.99143 D14 1.09924 0.00002 -0.00214 0.00057 -0.00157 1.09767 D15 -3.09582 -0.00001 -0.00231 0.00063 -0.00168 -3.09749 D16 3.11287 -0.00031 -0.00162 -0.00034 -0.00196 3.11091 D17 1.01904 -0.00020 -0.00158 -0.00061 -0.00219 1.01685 D18 -1.01652 -0.00017 -0.00205 0.00004 -0.00201 -1.01853 D19 -1.12177 -0.00010 -0.00182 0.00077 -0.00106 -1.12282 D20 3.06759 0.00000 -0.00177 0.00049 -0.00128 3.06630 D21 1.03203 0.00004 -0.00224 0.00114 -0.00110 1.03092 D22 -1.84754 0.00005 0.00074 -0.00117 -0.00043 -1.84797 D23 2.29455 0.00001 0.00035 -0.00129 -0.00093 2.29361 D24 0.25864 -0.00000 -0.00024 -0.00058 -0.00081 0.25783 D25 2.36924 0.00008 0.00051 -0.00149 -0.00099 2.36825 D26 0.22814 0.00004 0.00012 -0.00161 -0.00149 0.22665 D27 -1.80777 0.00003 -0.00047 -0.00090 -0.00137 -1.80914 D28 -1.74352 0.00014 -0.00094 0.00051 -0.00044 -1.74395 D29 2.38468 0.00008 0.00103 -0.00008 0.00095 2.38563 D30 0.34618 0.00002 0.00018 0.00036 0.00053 0.34671 D31 2.26460 0.00018 0.00167 0.00030 0.00198 2.26658 D32 0.10962 0.00012 0.00364 -0.00028 0.00336 0.11298 D33 -1.92888 0.00006 0.00279 0.00016 0.00295 -1.92593 D34 0.38667 0.00004 0.00071 -0.00070 0.00002 0.38669 D35 -1.76832 -0.00002 0.00268 -0.00128 0.00140 -1.76692 D36 2.47636 -0.00008 0.00183 -0.00085 0.00099 2.47735 D37 -1.22891 -0.00005 -0.00266 0.00002 -0.00265 -1.23156 D38 0.88006 -0.00007 -0.00251 -0.00033 -0.00284 0.87722 D39 2.93181 -0.00004 -0.00287 0.00023 -0.00265 2.92916 D40 1.07760 -0.00003 -0.00489 0.00007 -0.00483 1.07278 D41 -3.09661 -0.00005 -0.00475 -0.00028 -0.00502 -3.10163 D42 -1.04486 -0.00002 -0.00511 0.00028 -0.00483 -1.04969 D43 2.98131 0.00010 -0.00588 0.00178 -0.00410 2.97721 D44 -1.19290 0.00008 -0.00574 0.00144 -0.00429 -1.19719 D45 0.85885 0.00011 -0.00610 0.00199 -0.00410 0.85475 D46 -1.10220 -0.00002 -0.00155 -0.00063 -0.00219 -1.10439 D47 3.10212 -0.00000 -0.00095 -0.00067 -0.00163 3.10049 D48 1.03801 -0.00001 -0.00105 -0.00073 -0.00179 1.03622 D49 2.90272 -0.00001 0.00056 -0.00075 -0.00020 2.90253 D50 0.82386 0.00001 0.00116 -0.00079 0.00036 0.82422 D51 -1.24025 0.00001 0.00106 -0.00085 0.00020 -1.24005 D52 0.85456 -0.00003 0.00110 -0.00122 -0.00012 0.85444 D53 -1.22430 -0.00001 0.00170 -0.00126 0.00044 -1.22386 D54 2.99477 -0.00001 0.00160 -0.00132 0.00028 2.99505 D55 3.13141 0.00011 -0.00110 0.00150 0.00038 3.13179 D56 -1.48288 0.00019 -0.00153 0.00126 -0.00023 -1.48311 D57 1.58125 0.00012 -0.00129 0.00120 -0.00011 1.58115 D58 -1.01215 0.00002 0.00038 0.00053 0.00088 -1.01127 D59 0.65674 0.00010 -0.00005 0.00029 0.00028 0.65702 D60 -2.56231 0.00003 0.00019 0.00023 0.00040 -2.56191 D61 1.04224 0.00003 -0.00118 0.00140 0.00021 1.04245 D62 2.71114 0.00010 -0.00161 0.00116 -0.00040 2.71074 D63 -0.50792 0.00004 -0.00137 0.00110 -0.00028 -0.50819 D64 -1.90694 -0.00005 -0.00189 0.00007 -0.00182 -1.90876 D65 2.21945 -0.00004 -0.00162 0.00038 -0.00123 2.21822 D66 0.20607 -0.00004 -0.00223 0.00060 -0.00163 0.20444 D67 2.32471 -0.00001 0.00027 0.00030 0.00058 2.32529 D68 0.16792 -0.00000 0.00055 0.00061 0.00117 0.16909 D69 -1.84546 -0.00000 -0.00007 0.00083 0.00077 -1.84469 D70 0.37245 0.00011 -0.00131 0.00090 -0.00040 0.37205 D71 -1.78433 0.00011 -0.00103 0.00121 0.00018 -1.78415 D72 2.48547 0.00011 -0.00165 0.00143 -0.00022 2.48525 D73 0.94844 0.00002 0.00013 0.00047 0.00060 0.94904 D74 3.04189 0.00002 0.00003 0.00046 0.00049 3.04238 D75 -1.14063 0.00003 -0.00027 0.00077 0.00050 -1.14013 D76 3.04855 0.00005 -0.00143 -0.00006 -0.00148 3.04706 D77 -1.14119 0.00005 -0.00153 -0.00007 -0.00159 -1.14278 D78 0.95948 0.00006 -0.00183 0.00024 -0.00159 0.95789 D79 -1.29539 -0.00010 -0.00081 -0.00019 -0.00100 -1.29639 D80 0.79806 -0.00010 -0.00091 -0.00019 -0.00111 0.79695 D81 2.89872 -0.00009 -0.00121 0.00011 -0.00110 2.89762 D82 -1.13871 -0.00015 -0.00136 -0.00087 -0.00223 -1.14094 D83 3.05954 -0.00007 -0.00048 -0.00158 -0.00206 3.05748 D84 1.00691 -0.00008 0.00024 -0.00185 -0.00161 1.00530 D85 3.07514 -0.00004 0.00009 -0.00045 -0.00036 3.07478 D86 0.99020 0.00004 0.00097 -0.00116 -0.00019 0.99001 D87 -1.06243 0.00003 0.00169 -0.00143 0.00026 -1.06217 D88 0.94778 -0.00012 -0.00006 -0.00097 -0.00102 0.94676 D89 -1.13716 -0.00004 0.00083 -0.00168 -0.00085 -1.13801 D90 3.09339 -0.00004 0.00155 -0.00195 -0.00040 3.09299 D91 -1.71059 0.00003 -0.00187 0.00043 -0.00142 -1.71201 D92 2.06126 -0.00004 -0.04896 -0.00102 -0.04996 2.01129 D93 0.07843 -0.00009 0.00141 -0.00115 0.00027 0.07870 D94 0.49803 0.00006 -0.00139 0.00090 -0.00049 0.49755 D95 -2.01331 -0.00002 -0.04848 -0.00055 -0.04903 -2.06234 D96 2.28705 -0.00007 0.00188 -0.00068 0.00120 2.28826 D97 2.50357 0.00000 -0.00226 0.00102 -0.00123 2.50234 D98 -0.00777 -0.00007 -0.04935 -0.00043 -0.04978 -0.05754 D99 -1.99059 -0.00012 0.00102 -0.00056 0.00046 -1.99013 D100 -0.89503 -0.00007 0.00074 0.00003 0.00077 -0.89426 D101 1.24911 0.00001 -0.00151 0.00101 -0.00050 1.24860 D102 -3.01916 0.00003 0.00007 0.00005 0.00012 -3.01904 D103 1.16765 -0.00009 0.00004 0.00055 0.00058 1.16823 D104 -2.97140 -0.00001 -0.00221 0.00153 -0.00069 -2.97209 D105 -0.95649 0.00002 -0.00064 0.00057 -0.00007 -0.95656 D106 -3.04003 -0.00011 0.00101 -0.00005 0.00095 -3.03908 D107 -0.89590 -0.00003 -0.00125 0.00092 -0.00032 -0.89622 D108 1.11902 -0.00001 0.00033 -0.00004 0.00030 1.11932 D109 -0.91442 0.00003 0.00053 0.00087 0.00139 -0.91302 D110 1.22471 0.00002 0.00038 0.00046 0.00084 1.22555 D111 -3.02891 0.00004 0.00074 0.00067 0.00141 -3.02750 D112 1.14063 0.00001 -0.00009 0.00090 0.00080 1.14143 D113 -3.00343 -0.00001 -0.00024 0.00049 0.00024 -3.00319 D114 -0.97386 0.00001 0.00012 0.00070 0.00082 -0.97305 D115 -3.09933 0.00002 0.00081 0.00081 0.00162 -3.09771 D116 -0.96021 0.00001 0.00066 0.00040 0.00106 -0.95914 D117 1.06936 0.00002 0.00102 0.00061 0.00164 1.07100 D118 -0.88372 0.00014 0.00178 0.00025 0.00203 -0.88169 D119 1.23632 0.00010 0.00227 0.00018 0.00245 1.23877 D120 -2.99316 0.00010 0.00249 -0.00034 0.00215 -2.99101 D121 1.16501 0.00003 0.00141 0.00037 0.00178 1.16678 D122 -2.99814 -0.00002 0.00189 0.00031 0.00220 -2.99594 D123 -0.94444 -0.00002 0.00211 -0.00021 0.00190 -0.94254 D124 -3.02479 0.00006 0.00178 0.00050 0.00228 -3.02251 D125 -0.90475 0.00001 0.00227 0.00044 0.00270 -0.90205 D126 1.14895 0.00001 0.00249 -0.00008 0.00240 1.15136 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.017223 0.001800 NO RMS Displacement 0.002035 0.001200 NO Predicted change in Energy=-5.610890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.399568 -1.508170 -0.708315 2 16 0 -3.143703 -0.873657 0.179069 3 16 0 -3.225801 0.963440 -0.716494 4 16 0 -1.397440 1.639380 -0.058883 5 7 0 1.639809 1.483701 -0.328633 6 7 0 0.927202 -0.335321 1.793951 7 7 0 1.636475 -1.265021 -0.878965 8 6 0 1.414753 2.710183 -1.142322 9 6 0 1.769224 1.879358 1.108484 10 6 0 1.962343 0.675385 2.043367 11 6 0 -0.156423 -0.275231 2.771636 12 6 0 1.412438 -1.700399 1.598681 13 6 0 2.296118 -1.819905 0.355030 14 6 0 1.282704 -2.394791 -1.776312 15 6 0 2.565714 -0.382674 -1.639988 16 6 0 2.905625 0.851361 -0.828145 17 1 0 2.296557 3.373543 -1.062534 18 1 0 1.268881 2.415134 -2.192720 19 1 0 0.523229 3.240670 -0.790854 20 1 0 0.833050 2.402951 1.371897 21 1 0 2.608834 2.595093 1.221098 22 1 0 2.964142 0.232940 1.925086 23 1 0 1.920414 1.043235 3.087009 24 1 0 0.167511 -0.625517 3.776447 25 1 0 -0.512787 0.764284 2.851537 26 1 0 -0.997353 -0.894043 2.416768 27 1 0 0.519820 -2.338233 1.467516 28 1 0 1.982758 -2.087280 2.473965 29 1 0 3.258435 -1.310912 0.507731 30 1 0 2.537227 -2.883126 0.187790 31 1 0 0.674407 -3.124656 -1.225177 32 1 0 0.709454 -2.013853 -2.634126 33 1 0 2.207063 -2.887316 -2.132630 34 1 0 2.037898 -0.092265 -2.566026 35 1 0 3.484251 -0.938326 -1.919075 36 1 0 3.556830 0.609850 0.021486 37 1 0 3.464147 1.566288 -1.453861 38 28 0 0.124579 0.074809 -0.445184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.057198 0.000000 3 S 3.073117 2.045410 0.000000 4 S 3.213851 3.069432 2.057244 0.000000 5 N 4.281736 5.356947 4.908693 3.053176 0.000000 6 N 3.612585 4.412472 5.023599 3.568809 2.884790 7 N 3.050541 4.911486 5.351090 4.279336 2.803275 8 C 5.089525 5.947226 4.976663 3.198263 1.488958 9 C 4.981701 5.707867 5.396269 3.383503 1.496195 10 C 4.862315 5.652154 5.883592 4.078834 2.526616 11 C 3.895588 4.000419 4.808580 3.635615 3.991486 12 C 3.642329 4.843265 5.828321 4.668731 3.728904 13 C 3.858236 5.524310 6.275888 5.077436 3.436852 14 C 3.020149 5.072518 5.720799 5.138801 4.155237 15 C 4.225899 6.012277 6.017185 4.721778 2.461769 16 C 4.910849 6.370600 6.133467 4.441746 1.500552 17 H 6.133346 7.012611 6.035294 4.202410 2.131064 18 H 4.971559 5.992698 4.948618 3.502046 2.116595 19 H 5.124007 5.595966 4.387087 2.605548 2.132450 20 H 4.960719 5.289004 4.786214 2.757763 2.094680 21 H 6.051999 6.797774 6.360780 4.313000 2.139128 22 H 5.385929 6.448170 6.769562 4.993756 2.897846 23 H 5.651233 6.146208 6.399729 4.610876 3.455338 24 H 4.831967 4.895593 5.850288 4.721079 4.844393 25 H 4.315434 4.092267 4.486753 3.165272 3.907009 26 H 3.210152 3.100731 4.270077 3.564709 4.488376 27 H 3.017830 4.150479 5.449828 4.671957 4.368948 28 H 4.680001 5.746306 6.827519 5.632855 4.552371 29 H 4.818161 6.425464 6.979737 5.540979 3.336063 30 H 4.265193 6.025861 6.987582 5.999626 4.487898 31 H 2.679841 4.649394 5.672998 5.324362 4.792989 32 H 2.900420 4.905194 5.294130 4.941355 4.291123 33 H 4.115641 6.166803 6.808067 6.146856 4.762559 34 H 4.155966 5.915666 5.678187 4.591940 2.765515 35 H 5.063828 6.952421 7.077268 5.825444 3.434776 36 H 5.439164 6.864602 6.831817 5.060749 2.135689 37 H 5.802057 7.230732 6.757407 5.058294 2.145034 38 Ni 2.213162 3.459905 3.476826 2.216676 2.072314 6 7 8 9 10 6 N 0.000000 7 N 2.917515 0.000000 8 C 4.258461 3.990083 0.000000 9 C 2.466509 3.722190 2.425293 0.000000 10 C 1.468077 3.522980 3.819538 1.536507 0.000000 11 C 1.460727 4.185816 5.167238 3.334133 2.433766 12 C 1.461856 2.525565 5.192911 3.630737 2.478808 13 C 2.479600 1.505248 4.851862 3.811805 3.031231 14 C 4.136977 1.485518 5.145885 5.179488 4.947508 15 C 3.805115 1.490362 3.337386 3.647641 3.879517 16 C 3.492529 2.468279 2.403461 2.469558 3.027594 17 H 4.877531 4.688889 1.106342 2.687748 4.127757 18 H 4.855439 3.924872 1.100758 3.381619 4.631636 19 H 4.430815 4.642018 1.095336 2.648237 4.084673 20 H 2.772206 4.377887 2.598859 1.104517 2.170406 21 H 3.426860 4.500692 2.650440 1.109010 2.186174 22 H 2.118783 3.445184 4.236310 2.192113 1.101520 23 H 2.135155 4.597567 4.574019 2.153259 1.107367 24 H 2.142810 4.923381 6.072626 3.994735 2.813776 25 H 2.097901 4.759628 4.842814 3.080454 2.605248 26 H 2.098567 4.235154 5.610331 4.130049 3.370806 27 H 2.069825 2.811526 5.753143 4.413387 3.390334 28 H 2.155454 3.469606 6.034551 4.200518 2.796095 29 H 2.835629 2.134430 4.721339 3.571621 2.825492 30 H 3.415149 2.137191 5.857836 4.911085 4.054214 31 H 4.118182 2.122187 5.882203 5.628921 5.175177 32 H 4.740543 2.121487 5.003942 5.503393 5.539013 33 H 4.854767 2.128165 5.739377 5.780805 5.494695 34 H 4.505788 2.093483 3.204521 4.178697 4.673489 35 H 4.548481 2.145422 4.265886 4.477363 4.541059 36 H 3.309066 2.830851 3.217816 2.447192 2.575788 37 H 4.538776 3.418656 2.367608 3.088105 3.908929 38 Ni 2.413738 2.066189 3.015915 2.893983 3.151341 11 12 13 14 15 11 C 0.000000 12 C 2.422447 0.000000 13 C 3.773720 1.530307 0.000000 14 C 5.219909 3.448128 2.429017 0.000000 15 C 5.184979 3.681769 2.473543 2.390254 0.000000 16 C 4.858371 3.824993 2.984470 3.751053 1.515742 17 H 5.833654 5.797294 5.383437 5.900090 3.809865 18 H 5.823606 5.597583 5.047951 4.827936 3.132893 19 H 5.051220 5.560102 5.483212 5.771166 4.245162 20 H 3.179777 4.150253 4.583351 5.756018 4.453458 21 H 4.276631 4.474950 4.509997 5.970095 4.129743 22 H 3.273043 2.500425 2.669365 4.840719 3.639709 23 H 2.480134 3.162386 3.975228 5.989874 4.979371 24 H 1.112331 2.729080 4.202812 5.933559 5.928585 25 H 1.101804 3.369095 4.560760 5.883921 5.564754 26 H 1.102734 2.669563 3.994363 5.003281 5.423487 27 H 2.532589 1.104899 2.159056 3.332808 4.203151 28 H 2.819260 1.114031 2.158604 4.318506 4.491117 29 H 4.226010 2.179353 1.099293 3.208608 2.440120 30 H 4.553364 2.157454 1.102969 2.381176 3.097393 31 H 4.978354 3.247671 2.613307 1.098397 3.356721 32 H 5.744111 4.302219 3.389716 1.099806 2.663598 33 H 6.038284 3.995357 2.708458 1.106338 2.577704 34 H 5.774007 4.508002 3.403526 2.548645 1.104750 35 H 5.974695 4.153044 2.713005 2.643574 1.109211 36 H 4.704778 3.524657 2.757600 4.175117 2.174377 37 H 5.861276 4.919225 4.012815 4.533522 2.154131 38 Ni 3.247987 2.997886 2.990964 3.035141 2.756082 16 17 18 19 20 16 C 0.000000 17 H 2.605246 0.000000 18 H 2.643177 1.803326 0.000000 19 H 3.374315 1.798932 1.789619 0.000000 20 H 3.397527 3.001726 3.591183 2.339927 0.000000 21 H 2.707043 2.432793 3.671787 2.968918 1.792504 22 H 2.822437 4.385764 4.959053 4.730838 3.091362 23 H 4.041768 4.773943 5.493828 4.671047 2.443931 24 H 5.557041 6.628805 6.788927 5.994513 3.923827 25 H 5.023265 5.479106 5.598587 4.524692 2.585700 26 H 5.367414 6.416204 6.110143 5.449483 3.913093 27 H 4.597351 6.494793 6.045901 6.018672 4.752481 28 H 4.515664 6.513516 6.523749 6.416878 4.764301 29 H 2.566021 5.033395 5.013401 5.466679 4.519077 30 H 3.887702 6.384915 5.945342 6.520339 5.678815 31 H 4.576535 6.699583 5.654981 6.381917 6.109370 32 H 4.036606 5.832052 4.485947 5.571566 5.964198 33 H 4.020867 6.352281 5.385144 6.495219 6.492807 34 H 2.159540 3.786716 2.649113 4.068651 4.815081 35 H 2.174377 4.553734 4.028454 5.244478 5.387347 36 H 1.097391 3.225118 3.660119 4.096810 3.529561 37 H 1.102084 2.186909 2.466910 3.448497 3.950644 38 Ni 2.912716 3.997532 3.136947 3.209531 3.037098 21 22 23 24 25 21 H 0.000000 22 H 2.490302 0.000000 23 H 2.522659 1.759548 0.000000 24 H 4.781443 3.462027 2.516491 0.000000 25 H 3.969221 3.637262 2.460433 1.802723 0.000000 26 H 5.158321 4.147925 3.565899 1.810453 1.781538 27 H 5.363059 3.577011 4.002342 2.896321 3.550690 28 H 4.887357 2.578334 3.190585 2.669894 3.808113 29 H 4.023400 2.116361 3.739650 4.550614 4.901223 30 H 5.575279 3.593094 4.919577 4.857037 5.449930 31 H 6.514737 5.142032 6.125258 5.614168 5.757854 32 H 6.301808 5.560406 6.598757 6.581536 6.269323 33 H 6.439388 5.174382 6.540338 6.647759 6.750829 34 H 4.678694 4.597149 5.767146 6.633979 6.048939 35 H 4.807504 4.052155 5.606519 6.598302 6.452437 36 H 2.505784 2.029047 3.501872 5.207048 4.959317 37 H 2.990888 3.666757 4.824542 6.559569 5.915715 38 Ni 3.911503 3.702202 4.079125 4.279540 3.427825 26 27 28 29 30 26 H 0.000000 27 H 2.299690 0.000000 28 H 3.210630 1.793350 0.000000 29 H 4.682941 3.078407 2.469043 0.000000 30 H 4.627963 2.450416 2.483425 1.759079 0.000000 31 H 4.586303 2.809440 4.058519 3.601366 2.350513 32 H 5.447815 4.118817 5.264911 4.106422 3.472694 33 H 5.910874 4.013643 4.680928 3.249914 2.343795 34 H 5.889298 4.859876 5.420760 3.524599 3.952434 35 H 6.235886 4.713448 4.782612 2.465604 3.019600 36 H 5.360937 4.472765 3.970751 2.003697 3.642544 37 H 6.398436 5.696384 5.565150 3.488330 4.832338 38 Ni 3.223069 3.104417 4.080305 3.556589 3.869225 31 32 33 34 35 31 H 0.000000 32 H 1.794505 0.000000 33 H 1.796896 1.804791 0.000000 34 H 3.585021 2.337071 2.833506 0.000000 35 H 3.627224 3.060646 2.339952 1.796191 0.000000 36 H 4.879453 4.695066 4.323454 3.081451 2.483525 37 H 5.462591 4.668916 4.677134 2.453956 2.547533 38 Ni 3.338753 3.081567 3.994796 2.861237 3.806073 36 37 38 36 H 0.000000 37 H 1.760686 0.000000 38 Ni 3.504910 3.794029 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.489113 -1.563897 -0.495962 2 16 0 -3.196223 -0.890845 0.434004 3 16 0 -3.341283 0.887339 -0.566355 4 16 0 -1.491498 1.617369 -0.039476 5 7 0 1.531103 1.470727 -0.444774 6 7 0 0.940369 -0.221026 1.815982 7 7 0 1.532508 -1.306423 -0.826588 8 6 0 1.253984 2.643275 -1.319607 9 6 0 1.724057 1.954537 0.957830 10 6 0 1.974770 0.811596 1.953662 11 6 0 -0.096294 -0.110299 2.839111 12 6 0 1.431080 -1.591409 1.680796 13 6 0 2.256093 -1.779355 0.405700 14 6 0 1.149286 -2.491823 -1.635744 15 6 0 2.414671 -0.464549 -1.683451 16 6 0 2.778827 0.819577 -0.965200 17 1 0 2.131084 3.317573 -1.322620 18 1 0 1.061797 2.283381 -2.341962 19 1 0 0.374231 3.186828 -0.958570 20 1 0 0.795610 2.485456 1.233637 21 1 0 2.559983 2.682765 0.986394 22 1 0 2.974734 0.371086 1.814481 23 1 0 1.978242 1.242181 2.973880 24 1 0 0.278820 -0.395817 3.846607 25 1 0 -0.460105 0.929160 2.872833 26 1 0 -0.946109 -0.756606 2.563204 27 1 0 0.540457 -2.243459 1.631557 28 1 0 2.046558 -1.919323 2.549545 29 1 0 3.218798 -1.254006 0.480879 30 1 0 2.500911 -2.848770 0.291871 31 1 0 0.576025 -3.191667 -1.012793 32 1 0 0.531778 -2.168798 -2.486574 33 1 0 2.061179 -2.997509 -2.005494 34 1 0 1.840323 -0.235673 -2.598991 35 1 0 3.325117 -1.028570 -1.972094 36 1 0 3.472246 0.635861 -0.134727 37 1 0 3.299004 1.499541 -1.659213 38 28 0 0.027947 0.044809 -0.402790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4531820 0.2770761 0.2519793 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2700.4648025462 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51021 LenP2D= 106097. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.89D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001434 0.000257 0.000038 Ang= 0.17 deg. Inv3: Mode=1 IEnd= 18243468. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2072 11. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 926 824. LinEq1: Iter= 0 NonCon= 1 RMS=2.02D-05 Max=2.19D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.28D-05 Max=1.64D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.73D-05 Max=6.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.69D-05 Max=2.06D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.43D-06 Max=5.97D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.86D-06 Max=1.67D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-06 Max=9.81D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-06 Max=9.35D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.51D-07 Max=1.31D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.05D-07 Max=1.65D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.37D-07 Max=4.35D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.13D-08 Max=3.52D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.32D-08 Max=2.23D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.42D-08 Max=1.60D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.73D-08 Max=1.50D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.57D-09 Max=6.10D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=5.02D-09 Max=1.95D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 17 iterations. Minimum is close to point 2 DX= 2.04D-05 DF= 0.00D+00 DXR= 2.04D-05 DFR= 0.00D+00 which will be used. Error on total polarization charges = 0.02141 SCF Done: E(RMN15L) = -3620.52719707 a.u. after 2 cycles Convg = 0.2964D-05 20 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51021 LenP2D= 106097. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000122265 0.000147034 0.000209425 2 16 0.000188209 -0.000327825 -0.000044784 3 16 0.000176807 0.000244918 -0.000035384 4 16 -0.000056680 0.000108174 0.000085818 5 7 -0.000016475 -0.000067200 -0.000103738 6 7 0.000033882 -0.000311899 -0.000049547 7 7 -0.000062383 0.000053918 0.000273827 8 6 -0.000104008 0.000013492 0.000033874 9 6 0.000011390 -0.000044862 0.000018519 10 6 -0.000116847 -0.000055711 -0.000163310 11 6 -0.000071473 0.000042900 -0.000114177 12 6 0.000037514 0.000011760 0.000187765 13 6 0.000096132 -0.000051348 0.000062064 14 6 -0.000036842 -0.000085590 -0.000086973 15 6 0.000029365 0.000031392 -0.000147245 16 6 0.000021352 -0.000042884 0.000058324 17 1 0.000001942 -0.000012808 -0.000023403 18 1 0.000011140 -0.000010286 0.000000155 19 1 -0.000066125 -0.000030274 0.000034784 20 1 0.000028551 0.000021953 0.000040564 21 1 0.000011483 0.000035864 -0.000005382 22 1 0.000028037 0.000049306 0.000011582 23 1 0.000004940 0.000029985 0.000032684 24 1 0.000014303 0.000005280 0.000031866 25 1 0.000006312 0.000006427 0.000015340 26 1 0.000065345 0.000019700 0.000048453 27 1 0.000021093 -0.000000290 0.000025341 28 1 0.000000153 -0.000009586 0.000000148 29 1 -0.000027154 0.000018762 0.000004006 30 1 0.000017772 0.000001361 -0.000027371 31 1 -0.000000525 0.000007354 0.000019446 32 1 -0.000014031 0.000001720 0.000019830 33 1 -0.000002552 -0.000003992 0.000028290 34 1 -0.000009942 -0.000056079 0.000020374 35 1 0.000040334 0.000058422 0.000037517 36 1 0.000019063 0.000022301 -0.000009570 37 1 0.000043581 -0.000015505 -0.000010151 38 28 -0.000201399 0.000194118 -0.000478961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478961 RMS 0.000096712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269957 RMS 0.000058117 Search for a local minimum. Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.01D-05 DEPred=-5.61D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 9.94D-02 DXNew= 1.5485D+00 2.9807D-01 Trust test= 1.81D+00 RLast= 9.94D-02 DXMaxT set to 9.21D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00037 0.00608 0.00634 0.00645 0.00699 Eigenvalues --- 0.00729 0.00807 0.00954 0.01398 0.01763 Eigenvalues --- 0.01953 0.02178 0.02660 0.02913 0.03292 Eigenvalues --- 0.03872 0.03978 0.04144 0.04345 0.04579 Eigenvalues --- 0.04871 0.04908 0.04984 0.05174 0.05298 Eigenvalues --- 0.05507 0.05678 0.05779 0.06019 0.06034 Eigenvalues --- 0.06068 0.06085 0.06346 0.06683 0.07120 Eigenvalues --- 0.07401 0.07493 0.07564 0.07830 0.08068 Eigenvalues --- 0.08107 0.08171 0.08281 0.08497 0.08858 Eigenvalues --- 0.09141 0.09254 0.09532 0.09814 0.10020 Eigenvalues --- 0.10743 0.11605 0.12076 0.12638 0.12879 Eigenvalues --- 0.14120 0.15456 0.15916 0.15981 0.15994 Eigenvalues --- 0.16003 0.16009 0.16030 0.16080 0.16111 Eigenvalues --- 0.16222 0.16836 0.17632 0.19365 0.22048 Eigenvalues --- 0.23465 0.26012 0.27541 0.28020 0.28402 Eigenvalues --- 0.28662 0.29053 0.30246 0.31899 0.32521 Eigenvalues --- 0.32584 0.32634 0.32675 0.32743 0.32813 Eigenvalues --- 0.32879 0.32927 0.33046 0.33136 0.33191 Eigenvalues --- 0.33214 0.33250 0.33270 0.33492 0.33511 Eigenvalues --- 0.33560 0.33609 0.33668 0.33717 0.33777 Eigenvalues --- 0.33906 0.33992 0.34604 0.34671 0.35662 Eigenvalues --- 0.36372 0.37314 0.79942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.99562008D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22570 0.11663 -0.43479 0.11308 -0.45780 RFO-DIIS coefs: 0.63045 -0.19327 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00111356 RMS(Int)= 0.00004373 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00004280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88754 -0.00027 -0.00056 -0.00061 -0.00116 3.88638 R2 4.18227 -0.00011 0.00144 -0.00139 0.00003 4.18230 R3 3.86526 0.00025 0.00242 -0.00028 0.00213 3.86740 R4 3.88763 -0.00016 0.00055 -0.00087 -0.00030 3.88733 R5 4.18891 0.00004 -0.00070 0.00072 0.00001 4.18893 R6 2.81372 -0.00004 -0.00028 0.00012 -0.00016 2.81356 R7 2.82740 0.00001 0.00009 0.00010 0.00017 2.82756 R8 2.83563 0.00008 -0.00038 0.00021 -0.00020 2.83543 R9 2.77426 -0.00009 0.00022 -0.00013 0.00010 2.77436 R10 2.76037 -0.00002 0.00033 -0.00021 0.00012 2.76049 R11 2.76251 -0.00006 0.00018 -0.00021 -0.00006 2.76245 R12 4.56130 0.00013 -0.00289 0.00175 -0.00111 4.56020 R13 2.84451 0.00010 -0.00005 0.00028 0.00020 2.84471 R14 2.80722 0.00008 0.00055 -0.00009 0.00046 2.80768 R15 2.81638 0.00004 0.00087 -0.00014 0.00073 2.81711 R16 3.90453 0.00005 -0.00095 0.00126 0.00035 3.90488 R17 2.09068 -0.00000 0.00007 -0.00003 0.00004 2.09072 R18 2.08013 -0.00000 0.00002 -0.00003 -0.00001 2.08012 R19 2.06989 0.00005 0.00004 -0.00002 0.00002 2.06991 R20 2.90358 -0.00009 -0.00016 0.00001 -0.00014 2.90344 R21 2.08723 -0.00000 -0.00005 0.00002 -0.00003 2.08720 R22 2.09573 0.00003 0.00000 0.00005 0.00005 2.09578 R23 2.08157 0.00000 -0.00012 0.00011 -0.00001 2.08156 R24 2.09262 0.00004 -0.00003 0.00010 0.00007 2.09269 R25 2.10200 0.00003 -0.00005 0.00011 0.00006 2.10206 R26 2.08211 0.00000 -0.00005 0.00002 -0.00003 2.08208 R27 2.08386 -0.00007 0.00009 -0.00018 -0.00009 2.08378 R28 2.89186 -0.00001 0.00022 -0.00013 0.00008 2.89194 R29 2.08796 -0.00002 -0.00004 0.00000 -0.00004 2.08792 R30 2.10521 0.00000 -0.00015 0.00006 -0.00009 2.10512 R31 2.07736 -0.00002 0.00009 -0.00014 -0.00005 2.07732 R32 2.08431 0.00001 -0.00009 0.00007 -0.00002 2.08429 R33 2.07567 0.00000 0.00003 -0.00002 0.00001 2.07568 R34 2.07833 -0.00000 -0.00000 -0.00003 -0.00003 2.07830 R35 2.09067 -0.00001 -0.00010 0.00001 -0.00009 2.09059 R36 2.86434 -0.00006 0.00008 -0.00000 0.00005 2.86439 R37 2.08768 -0.00003 0.00002 -0.00010 -0.00008 2.08760 R38 2.09610 -0.00001 -0.00019 0.00008 -0.00011 2.09599 R39 2.07377 0.00000 0.00010 -0.00003 0.00007 2.07384 R40 2.08264 0.00002 0.00003 0.00003 0.00007 2.08270 A1 1.88807 0.00006 -0.00008 0.00083 0.00071 1.88878 A2 1.69329 -0.00005 0.00026 -0.00021 0.00011 1.69340 A3 1.69055 0.00007 -0.00044 0.00004 -0.00038 1.69018 A4 1.89929 -0.00010 0.00026 -0.00044 -0.00024 1.89905 A5 1.89669 -0.00007 -0.00014 -0.00001 -0.00013 1.89656 A6 1.86785 0.00018 0.00044 -0.00001 0.00043 1.86829 A7 1.93715 -0.00011 0.00038 -0.00041 -0.00006 1.93709 A8 1.96172 -0.00000 -0.00018 -0.00015 -0.00032 1.96139 A9 2.01698 0.00004 -0.00058 0.00003 -0.00058 2.01640 A10 1.84948 -0.00011 0.00050 -0.00101 -0.00049 1.84899 A11 1.95418 -0.00004 -0.00025 0.00028 0.00004 1.95422 A12 1.94682 0.00001 -0.00083 0.00018 -0.00066 1.94617 A13 1.71644 0.00012 0.00153 0.00070 0.00224 1.71868 A14 1.89570 -0.00006 -0.00008 -0.00033 -0.00042 1.89528 A15 1.94295 0.00006 -0.00088 0.00017 -0.00071 1.94224 A16 1.96882 0.00005 0.00095 0.00024 0.00121 1.97003 A17 1.86532 0.00002 -0.00069 0.00029 -0.00040 1.86492 A18 2.03278 0.00005 0.00024 0.00006 0.00028 2.03306 A19 1.75130 -0.00011 0.00028 -0.00039 -0.00010 1.75121 A20 1.91136 0.00002 0.00007 -0.00005 0.00003 1.91138 A21 1.89729 -0.00001 0.00010 -0.00010 -0.00000 1.89729 A22 1.92475 -0.00008 -0.00007 -0.00011 -0.00018 1.92457 A23 1.91257 -0.00001 -0.00005 -0.00007 -0.00013 1.91245 A24 1.91261 0.00004 -0.00000 0.00020 0.00019 1.91281 A25 1.90514 0.00003 -0.00004 0.00013 0.00009 1.90523 A26 1.96935 0.00003 -0.00018 0.00015 -0.00003 1.96932 A27 1.85575 0.00005 -0.00034 0.00047 0.00014 1.85589 A28 1.91101 -0.00004 0.00002 -0.00011 -0.00009 1.91092 A29 1.91015 -0.00009 0.00036 -0.00017 0.00019 1.91034 A30 1.92705 0.00006 0.00009 -0.00008 0.00001 1.92706 A31 1.88760 -0.00001 0.00004 -0.00027 -0.00023 1.88737 A32 1.92566 -0.00016 -0.00022 0.00055 0.00033 1.92600 A33 1.92463 0.00010 -0.00039 0.00044 0.00005 1.92468 A34 1.94133 0.00002 0.00027 -0.00018 0.00008 1.94141 A35 1.94305 0.00006 -0.00051 0.00008 -0.00042 1.94262 A36 1.88429 0.00000 0.00061 -0.00060 -0.00000 1.88428 A37 1.84322 -0.00003 0.00028 -0.00035 -0.00006 1.84316 A38 1.95587 -0.00001 -0.00034 0.00011 -0.00022 1.95564 A39 1.90423 0.00001 0.00014 -0.00003 0.00011 1.90434 A40 1.90418 0.00001 0.00023 -0.00010 0.00013 1.90431 A41 1.90264 -0.00001 -0.00005 -0.00007 -0.00012 1.90253 A42 1.91353 -0.00001 0.00009 -0.00014 -0.00005 1.91349 A43 1.88192 0.00001 -0.00007 0.00024 0.00017 1.88208 A44 1.95320 -0.00006 -0.00080 -0.00023 -0.00107 1.95213 A45 1.86164 0.00000 0.00003 0.00016 0.00020 1.86184 A46 1.97063 0.00004 -0.00014 0.00026 0.00013 1.97076 A47 1.90176 0.00002 0.00012 0.00009 0.00024 1.90200 A48 1.89207 0.00002 0.00059 -0.00013 0.00045 1.89252 A49 1.88218 -0.00002 0.00024 -0.00014 0.00009 1.88227 A50 1.96534 0.00000 -0.00071 0.00033 -0.00037 1.96497 A51 1.90373 -0.00002 -0.00001 -0.00018 -0.00019 1.90354 A52 1.90376 -0.00000 0.00022 -0.00018 0.00003 1.90379 A53 1.93527 0.00002 -0.00002 -0.00024 -0.00027 1.93500 A54 1.90153 -0.00001 0.00037 0.00025 0.00062 1.90215 A55 1.85046 0.00000 0.00020 0.00000 0.00021 1.85067 A56 1.91149 -0.00003 -0.00008 -0.00012 -0.00020 1.91129 A57 1.90907 -0.00001 -0.00010 0.00002 -0.00008 1.90899 A58 1.91150 -0.00001 -0.00005 -0.00010 -0.00014 1.91136 A59 1.91013 0.00001 -0.00006 0.00010 0.00003 1.91016 A60 1.90551 0.00001 0.00015 -0.00007 0.00009 1.90559 A61 1.91610 0.00002 0.00013 0.00017 0.00030 1.91641 A62 1.92658 -0.00006 0.00008 -0.00023 -0.00015 1.92644 A63 1.86060 -0.00005 -0.00010 -0.00002 -0.00013 1.86047 A64 1.92647 0.00009 -0.00049 0.00045 -0.00004 1.92643 A65 1.91994 0.00002 -0.00009 0.00041 0.00033 1.92027 A66 1.93574 -0.00001 0.00045 -0.00068 -0.00024 1.93550 A67 1.89275 0.00000 0.00013 0.00012 0.00024 1.89299 A68 1.90944 -0.00013 0.00001 0.00017 0.00019 1.90962 A69 1.91303 0.00001 0.00017 -0.00022 -0.00005 1.91298 A70 1.92105 0.00009 -0.00000 0.00007 0.00007 1.92112 A71 1.94828 0.00009 0.00022 -0.00005 0.00016 1.94844 A72 1.91526 -0.00003 -0.00038 0.00018 -0.00020 1.91507 A73 1.85626 -0.00003 -0.00001 -0.00017 -0.00018 1.85608 A74 1.62352 0.00005 0.00018 -0.00027 -0.00001 1.62352 A75 1.79032 -0.00009 -0.00001 -0.00089 -0.00088 1.78943 A76 1.58595 -0.00004 -0.00038 -0.00006 -0.00033 1.58562 A77 1.75848 0.00009 -0.00030 0.00048 -0.00005 1.75843 A78 3.06034 -0.00001 0.00013 0.00045 0.00100 3.06135 A79 1.41138 -0.00008 -0.00044 -0.00063 -0.00111 1.41027 D1 0.87997 -0.00007 -0.00061 -0.00098 -0.00168 0.87830 D2 -0.34939 -0.00000 0.00057 0.00142 0.00208 -0.34732 D3 1.42604 0.00009 0.00029 0.00176 0.00194 1.42798 D4 2.83687 0.00000 -0.00021 0.00111 0.00074 2.83762 D5 -1.00427 -0.00001 0.00015 -0.00001 0.00015 -1.00412 D6 0.84501 -0.00002 0.00019 0.00119 0.00138 0.84639 D7 -0.30330 -0.00003 -0.00081 -0.00159 -0.00244 -0.30574 D8 -2.10821 0.00004 -0.00080 -0.00066 -0.00153 -2.10974 D9 2.25575 -0.00002 0.00988 -0.00070 0.00916 2.26491 D10 1.10168 -0.00003 -0.00017 0.00070 0.00052 1.10220 D11 -3.09241 -0.00003 -0.00013 0.00052 0.00038 -3.09203 D12 -1.00439 -0.00005 -0.00016 0.00055 0.00038 -1.00401 D13 -0.99143 0.00003 -0.00079 0.00120 0.00042 -0.99101 D14 1.09767 0.00003 -0.00075 0.00102 0.00028 1.09795 D15 -3.09749 0.00001 -0.00079 0.00106 0.00028 -3.09722 D16 3.11091 -0.00017 -0.00093 0.00017 -0.00077 3.11013 D17 1.01685 -0.00011 -0.00105 -0.00002 -0.00108 1.01577 D18 -1.01853 -0.00009 -0.00093 0.00009 -0.00084 -1.01937 D19 -1.12282 -0.00005 -0.00026 -0.00009 -0.00036 -1.12318 D20 3.06630 0.00001 -0.00038 -0.00029 -0.00067 3.06564 D21 1.03092 0.00002 -0.00025 -0.00017 -0.00043 1.03050 D22 -1.84797 0.00006 -0.00048 -0.00047 -0.00097 -1.84893 D23 2.29361 0.00002 -0.00087 -0.00039 -0.00126 2.29236 D24 0.25783 0.00000 -0.00095 -0.00009 -0.00105 0.25678 D25 2.36825 0.00009 -0.00080 -0.00022 -0.00104 2.36721 D26 0.22665 0.00005 -0.00118 -0.00014 -0.00133 0.22532 D27 -1.80914 0.00003 -0.00127 0.00016 -0.00112 -1.81026 D28 -1.74395 0.00008 0.00027 0.00020 0.00050 -1.74346 D29 2.38563 0.00004 0.00134 -0.00058 0.00077 2.38640 D30 0.34671 -0.00000 0.00106 -0.00031 0.00077 0.34748 D31 2.26658 0.00011 0.00136 -0.00009 0.00130 2.26789 D32 0.11298 0.00007 0.00243 -0.00087 0.00158 0.11456 D33 -1.92593 0.00003 0.00216 -0.00060 0.00157 -1.92436 D34 0.38669 0.00002 -0.00050 -0.00034 -0.00083 0.38585 D35 -1.76692 -0.00002 0.00057 -0.00111 -0.00056 -1.76747 D36 2.47735 -0.00006 0.00029 -0.00085 -0.00056 2.47679 D37 -1.23156 -0.00004 -0.00022 0.00067 0.00045 -1.23111 D38 0.87722 -0.00005 -0.00041 0.00063 0.00023 0.87745 D39 2.92916 -0.00003 -0.00028 0.00084 0.00057 2.92973 D40 1.07278 -0.00003 -0.00144 0.00083 -0.00063 1.07214 D41 -3.10163 -0.00004 -0.00163 0.00079 -0.00085 -3.10248 D42 -1.04969 -0.00002 -0.00150 0.00100 -0.00051 -1.05020 D43 2.97721 0.00009 -0.00020 0.00194 0.00174 2.97896 D44 -1.19719 0.00008 -0.00039 0.00190 0.00153 -1.19567 D45 0.85475 0.00010 -0.00026 0.00211 0.00186 0.85661 D46 -1.10439 0.00000 -0.00180 0.00024 -0.00155 -1.10593 D47 3.10049 0.00001 -0.00151 0.00016 -0.00136 3.09914 D48 1.03622 0.00001 -0.00174 0.00008 -0.00167 1.03455 D49 2.90253 0.00001 -0.00075 0.00015 -0.00057 2.90195 D50 0.82422 0.00002 -0.00046 0.00007 -0.00038 0.82384 D51 -1.24005 0.00002 -0.00069 -0.00000 -0.00069 -1.24074 D52 0.85444 -0.00004 -0.00054 -0.00053 -0.00103 0.85341 D53 -1.22386 -0.00004 -0.00025 -0.00061 -0.00084 -1.22470 D54 2.99505 -0.00004 -0.00048 -0.00068 -0.00115 2.99390 D55 3.13179 0.00005 0.00013 0.00045 0.00060 3.13240 D56 -1.48311 0.00011 0.00014 0.00009 0.00040 -1.48271 D57 1.58115 0.00010 0.00058 0.00051 0.00105 1.58219 D58 -1.01127 -0.00002 -0.00022 -0.00028 -0.00050 -1.01177 D59 0.65702 0.00004 -0.00021 -0.00064 -0.00071 0.65631 D60 -2.56191 0.00003 0.00024 -0.00022 -0.00006 -2.56197 D61 1.04245 -0.00000 -0.00002 0.00047 0.00047 1.04292 D62 2.71074 0.00005 -0.00002 0.00011 0.00027 2.71101 D63 -0.50819 0.00005 0.00043 0.00053 0.00091 -0.50728 D64 -1.90876 0.00002 -0.00051 0.00058 0.00008 -1.90868 D65 2.21822 0.00001 0.00001 0.00079 0.00081 2.21903 D66 0.20444 0.00002 -0.00034 0.00099 0.00065 0.20509 D67 2.32529 0.00001 0.00089 0.00032 0.00124 2.32653 D68 0.16909 -0.00001 0.00141 0.00054 0.00197 0.17106 D69 -1.84469 -0.00000 0.00106 0.00074 0.00181 -1.84288 D70 0.37205 0.00008 0.00052 0.00057 0.00107 0.37312 D71 -1.78415 0.00007 0.00105 0.00078 0.00181 -1.78235 D72 2.48525 0.00007 0.00069 0.00098 0.00165 2.48690 D73 0.94904 0.00000 0.00052 -0.00006 0.00046 0.94950 D74 3.04238 -0.00000 0.00034 -0.00000 0.00033 3.04271 D75 -1.14013 0.00001 0.00041 0.00015 0.00057 -1.13957 D76 3.04706 0.00005 -0.00096 0.00013 -0.00083 3.04623 D77 -1.14278 0.00004 -0.00114 0.00018 -0.00097 -1.14374 D78 0.95789 0.00006 -0.00107 0.00034 -0.00073 0.95716 D79 -1.29639 -0.00005 -0.00094 -0.00014 -0.00107 -1.29746 D80 0.79695 -0.00006 -0.00112 -0.00008 -0.00120 0.79575 D81 2.89762 -0.00004 -0.00104 0.00008 -0.00097 2.89666 D82 -1.14094 -0.00008 -0.00139 -0.00027 -0.00166 -1.14260 D83 3.05748 -0.00004 -0.00127 -0.00062 -0.00190 3.05558 D84 1.00530 -0.00006 -0.00110 -0.00098 -0.00209 1.00321 D85 3.07478 -0.00004 -0.00039 -0.00014 -0.00051 3.07426 D86 0.99001 -0.00000 -0.00026 -0.00049 -0.00075 0.98926 D87 -1.06217 -0.00003 -0.00010 -0.00085 -0.00095 -1.06312 D88 0.94676 -0.00006 -0.00051 -0.00014 -0.00062 0.94614 D89 -1.13801 -0.00002 -0.00039 -0.00049 -0.00086 -1.13887 D90 3.09299 -0.00004 -0.00022 -0.00085 -0.00105 3.09194 D91 -1.71201 0.00000 -0.00070 0.00026 -0.00039 -1.71240 D92 2.01129 -0.00002 -0.01140 -0.00061 -0.01198 1.99931 D93 0.07870 -0.00008 -0.00063 -0.00062 -0.00121 0.07749 D94 0.49755 0.00000 0.00030 0.00007 0.00038 0.49793 D95 -2.06234 -0.00002 -0.01040 -0.00081 -0.01120 -2.07354 D96 2.28826 -0.00008 0.00037 -0.00082 -0.00044 2.28782 D97 2.50234 -0.00002 -0.00024 0.00019 -0.00004 2.50230 D98 -0.05754 -0.00004 -0.01094 -0.00068 -0.01162 -0.06917 D99 -1.99013 -0.00010 -0.00017 -0.00069 -0.00086 -1.99099 D100 -0.89426 -0.00006 0.00036 0.00018 0.00052 -0.89373 D101 1.24860 0.00001 -0.00065 0.00118 0.00053 1.24913 D102 -3.01904 0.00001 -0.00023 0.00045 0.00022 -3.01882 D103 1.16823 -0.00004 0.00006 0.00076 0.00081 1.16904 D104 -2.97209 0.00003 -0.00095 0.00175 0.00081 -2.97128 D105 -0.95656 0.00002 -0.00052 0.00103 0.00051 -0.95605 D106 -3.03908 -0.00007 0.00039 0.00027 0.00065 -3.03843 D107 -0.89622 -0.00001 -0.00062 0.00127 0.00065 -0.89557 D108 1.11932 -0.00001 -0.00019 0.00054 0.00035 1.11966 D109 -0.91302 0.00003 0.00106 0.00020 0.00123 -0.91179 D110 1.22555 0.00002 0.00052 0.00002 0.00053 1.22608 D111 -3.02750 0.00003 0.00097 0.00003 0.00100 -3.02650 D112 1.14143 0.00001 0.00069 0.00031 0.00099 1.14242 D113 -3.00319 -0.00000 0.00015 0.00013 0.00029 -3.00290 D114 -0.97305 0.00001 0.00061 0.00015 0.00075 -0.97229 D115 -3.09771 0.00001 0.00136 0.00012 0.00148 -3.09623 D116 -0.95914 -0.00000 0.00082 -0.00006 0.00078 -0.95837 D117 1.07100 0.00001 0.00128 -0.00004 0.00125 1.07224 D118 -0.88169 0.00008 0.00108 0.00001 0.00109 -0.88060 D119 1.23877 0.00007 0.00145 -0.00018 0.00126 1.24003 D120 -2.99101 0.00006 0.00132 -0.00031 0.00101 -2.99000 D121 1.16678 0.00000 0.00095 0.00009 0.00104 1.16783 D122 -2.99594 -0.00001 0.00131 -0.00010 0.00122 -2.99473 D123 -0.94254 -0.00002 0.00119 -0.00023 0.00096 -0.94157 D124 -3.02251 0.00001 0.00134 0.00006 0.00141 -3.02110 D125 -0.90205 -0.00001 0.00170 -0.00012 0.00158 -0.90047 D126 1.15136 -0.00001 0.00158 -0.00025 0.00133 1.15269 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005468 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-2.327548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.399781 -1.506818 -0.707696 2 16 0 -3.144505 -0.872372 0.177149 3 16 0 -3.224801 0.966334 -0.717855 4 16 0 -1.397115 1.640491 -0.057043 5 7 0 1.639698 1.483702 -0.328948 6 7 0 0.927202 -0.336295 1.792960 7 7 0 1.636020 -1.264863 -0.878080 8 6 0 1.413918 2.710412 -1.141937 9 6 0 1.769286 1.878927 1.108364 10 6 0 1.962073 0.674657 2.042812 11 6 0 -0.156822 -0.275860 2.770274 12 6 0 1.413479 -1.701205 1.599345 13 6 0 2.296800 -1.820015 0.355318 14 6 0 1.282247 -2.395007 -1.775358 15 6 0 2.565881 -0.383062 -1.639734 16 6 0 2.905431 0.851643 -0.828711 17 1 0 2.295682 3.373903 -1.062496 18 1 0 1.267516 2.415782 -2.192374 19 1 0 0.522436 3.240414 -0.789595 20 1 0 0.833474 2.403014 1.372010 21 1 0 2.609193 2.594342 1.221075 22 1 0 2.964023 0.232604 1.924418 23 1 0 1.920057 1.042169 3.086611 24 1 0 0.167100 -0.625450 3.775363 25 1 0 -0.513427 0.763598 2.849620 26 1 0 -0.997449 -0.895173 2.415711 27 1 0 0.521497 -2.340056 1.468980 28 1 0 1.984403 -2.086563 2.474845 29 1 0 3.258584 -1.310013 0.507838 30 1 0 2.538831 -2.882889 0.187278 31 1 0 0.674357 -3.124887 -1.223779 32 1 0 0.708505 -2.014263 -2.632908 33 1 0 2.206686 -2.887227 -2.131743 34 1 0 2.038467 -0.093759 -2.566299 35 1 0 3.484617 -0.938922 -1.917513 36 1 0 3.557283 0.611170 0.020766 37 1 0 3.463368 1.566384 -1.455224 38 28 0 0.124600 0.076057 -0.445142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.056583 0.000000 3 S 3.073643 2.046538 0.000000 4 S 3.213862 3.069641 2.057085 0.000000 5 N 4.280782 5.356848 4.907369 3.052990 0.000000 6 N 3.610852 4.413278 5.023959 3.568283 2.884880 7 N 3.050190 4.911311 5.350841 4.279614 2.802886 8 C 5.088270 5.946053 4.973868 3.197441 1.488874 9 C 4.980394 5.708077 5.395258 3.382472 1.496282 10 C 4.860678 5.652534 5.883028 4.077544 2.526603 11 C 3.893132 4.000796 4.808594 3.633792 3.991080 12 C 3.643440 4.846114 5.830850 4.670117 3.730030 13 C 3.859119 5.526081 6.277222 5.078400 3.437230 14 C 3.020274 5.072162 5.721049 5.139731 4.155028 15 C 4.225872 6.012403 6.016870 4.722819 2.461866 16 C 4.910380 6.370691 6.132307 4.441808 1.500447 17 H 6.132191 7.011648 6.032487 4.201476 2.131025 18 H 4.970466 5.991037 4.945302 3.501567 2.116518 19 H 5.122288 5.594288 4.383877 2.604048 2.132254 20 H 4.959778 5.289628 4.785518 2.756658 2.094849 21 H 6.050747 6.798009 6.359666 4.312067 2.139162 22 H 5.384830 6.448879 6.769158 4.992780 2.897713 23 H 5.649374 6.146562 6.399162 4.609140 3.455372 24 H 4.830088 4.896412 5.850451 4.718961 4.843804 25 H 4.312181 4.091585 4.485479 3.162046 3.906123 26 H 3.208060 3.101859 4.271480 3.564244 4.488512 27 H 3.020515 4.154816 5.454283 4.674887 4.370817 28 H 4.681599 5.749727 6.830030 5.633475 4.552677 29 H 4.818362 6.426541 6.979853 5.540766 3.335542 30 H 4.266992 6.028482 6.989652 6.001028 4.487989 31 H 2.680772 4.649745 5.674282 5.325514 4.792880 32 H 2.899795 4.903674 5.293608 4.942261 4.290817 33 H 4.115829 6.166512 6.808088 6.147519 4.761992 34 H 4.156042 5.915737 5.678251 4.594259 2.766431 35 H 5.063942 6.952503 7.077109 5.826322 3.434584 36 H 5.439578 6.865808 6.831425 5.060792 2.135590 37 H 5.801171 7.230225 6.755396 5.058131 2.145018 38 Ni 2.213180 3.460319 3.476413 2.216684 2.071350 6 7 8 9 10 6 N 0.000000 7 N 2.915324 0.000000 8 C 4.258279 3.990208 0.000000 9 C 2.466776 3.721173 2.425182 0.000000 10 C 1.468131 3.521315 3.819345 1.536432 0.000000 11 C 1.460789 4.183646 5.166279 3.333908 2.433598 12 C 1.461825 2.525382 5.193938 3.631116 2.478375 13 C 2.478716 1.505355 4.852425 3.811498 3.030357 14 C 4.134881 1.485762 5.146248 5.178761 4.946051 15 C 3.804056 1.490748 3.338324 3.647355 3.878724 16 C 3.492527 2.468489 2.403694 2.469493 3.027688 17 H 4.877698 4.689063 1.106363 2.687876 4.127973 18 H 4.855165 3.925597 1.100753 3.381546 4.631493 19 H 4.430155 4.641705 1.095347 2.647741 4.083894 20 H 2.773048 4.377249 2.598334 1.104500 2.170467 21 H 3.427065 4.499665 2.650657 1.109039 2.186139 22 H 2.118860 3.443834 4.236141 2.191738 1.101514 23 H 2.135289 4.595852 4.573820 2.153220 1.107406 24 H 2.142730 4.921495 6.071439 3.993969 2.813173 25 H 2.098025 4.757155 4.841206 3.080050 2.605177 26 H 2.098677 4.233307 5.609973 4.130328 3.370785 27 H 2.069932 2.811920 5.755044 4.414390 3.390138 28 H 2.155476 3.469678 6.034694 4.199839 2.794904 29 H 2.834608 2.134366 4.721056 3.570430 2.824182 30 H 3.414777 2.137303 5.858094 4.910752 4.053615 31 H 4.115931 2.122261 5.882548 5.628136 5.173525 32 H 4.738324 2.121628 5.004314 5.502662 5.537516 33 H 4.852590 2.128238 5.739491 5.779778 5.493065 34 H 4.505205 2.093688 3.206594 4.179365 4.673350 35 H 4.546552 2.145686 4.266961 4.476445 4.539378 36 H 3.309938 2.831727 3.217563 2.446837 2.576315 37 H 4.539055 3.418809 2.367951 3.088620 3.909644 38 Ni 2.413153 2.066372 3.014580 2.892873 3.150325 11 12 13 14 15 11 C 0.000000 12 C 2.422505 0.000000 13 C 3.773153 1.530351 0.000000 14 C 5.217707 3.447782 2.428933 0.000000 15 C 5.183896 3.682005 2.473352 2.390404 0.000000 16 C 4.858122 3.826018 2.984981 3.751214 1.515767 17 H 5.833152 5.798310 5.383956 5.900470 3.810643 18 H 5.822503 5.598930 5.048974 4.828852 3.134437 19 H 5.049578 5.560629 5.483351 5.771223 4.245937 20 H 3.179967 4.151229 4.583553 5.755722 4.453545 21 H 4.276554 4.474879 4.509287 5.969338 4.129291 22 H 3.273176 2.499896 2.668428 4.839530 3.638783 23 H 2.480060 3.161438 3.974166 5.988299 4.978626 24 H 1.112360 2.728693 4.202299 5.931727 5.927578 25 H 1.101787 3.369185 4.560040 5.881466 5.563386 26 H 1.102686 2.669965 3.994073 5.001157 5.422749 27 H 2.532664 1.104879 2.159256 3.332790 4.203978 28 H 2.819711 1.113982 2.158942 4.318840 4.491079 29 H 4.225291 2.179181 1.099269 3.208754 2.439496 30 H 4.553572 2.157945 1.102959 2.380960 3.096424 31 H 4.975970 3.247029 2.613151 1.098405 3.356856 32 H 5.741534 4.301971 3.389676 1.099790 2.664029 33 H 6.036156 3.994602 2.707866 1.106291 2.577195 34 H 5.773340 4.508556 3.403313 2.548176 1.104709 35 H 5.972862 4.151985 2.711641 2.644017 1.109152 36 H 4.705443 3.526314 2.758877 4.175997 2.174543 37 H 5.861268 4.920323 4.013308 4.533475 2.154036 38 Ni 3.246836 2.999966 2.992370 3.035750 2.756392 16 17 18 19 20 16 C 0.000000 17 H 2.605426 0.000000 18 H 2.643648 1.803260 0.000000 19 H 3.374377 1.799082 1.789679 0.000000 20 H 3.397489 3.001249 3.590736 2.338915 0.000000 21 H 2.706729 2.433249 3.672005 2.968966 1.792363 22 H 2.822474 4.385897 4.959070 4.730130 3.091128 23 H 4.041907 4.774219 5.493660 4.670182 2.443853 24 H 5.556776 6.628014 6.787775 5.992497 3.923233 25 H 5.022595 5.478087 5.596711 4.522335 2.585567 26 H 5.367505 6.416202 6.109577 5.448589 3.914030 27 H 4.598855 6.496571 6.048144 6.020200 4.754308 28 H 4.516063 6.513552 6.524413 6.416432 4.764156 29 H 2.565899 5.033110 5.013685 5.465915 4.518243 30 H 3.887591 6.385022 5.945999 6.520351 5.679138 31 H 4.576741 6.699924 5.655884 6.381901 6.109102 32 H 4.036710 5.832466 4.486854 5.571719 5.963835 33 H 4.020607 6.352398 5.385872 6.495078 6.492199 34 H 2.159774 3.788438 2.651789 4.070840 4.816239 35 H 2.174182 4.554677 4.030524 5.245337 5.386841 36 H 1.097429 3.224560 3.660279 4.096328 3.529264 37 H 1.102119 2.187430 2.467110 3.448843 3.950891 38 Ni 2.912333 3.996312 3.135823 3.207815 3.036326 21 22 23 24 25 21 H 0.000000 22 H 2.489658 0.000000 23 H 2.522771 1.759532 0.000000 24 H 4.780718 3.461941 2.515590 0.000000 25 H 3.969199 3.637391 2.460815 1.802657 0.000000 26 H 5.158656 4.148073 3.565844 1.810409 1.781594 27 H 5.363601 3.576582 4.001518 2.895665 3.551042 28 H 4.886018 2.577045 3.188630 2.669979 3.808284 29 H 4.021741 2.114978 3.738247 4.550013 4.900191 30 H 5.574383 3.592317 4.918851 4.857520 5.449882 31 H 6.513869 5.140667 6.123364 5.612123 5.755321 32 H 6.301193 5.559225 6.597161 6.579351 6.266398 33 H 6.438245 5.172944 6.538619 6.646011 6.748445 34 H 4.679297 4.596705 5.767126 6.633354 6.048090 35 H 4.806356 4.050175 5.604804 6.596440 6.450464 36 H 2.504513 2.029571 3.502239 5.207646 4.959469 37 H 2.991469 3.667464 4.825440 6.559616 5.915323 38 Ni 3.910402 3.701574 4.078029 4.278620 3.425675 26 27 28 29 30 26 H 0.000000 27 H 2.300257 0.000000 28 H 3.211595 1.793354 0.000000 29 H 4.682508 3.078381 2.468944 0.000000 30 H 4.628412 2.450931 2.484852 1.759188 0.000000 31 H 4.583933 2.808964 4.058837 3.601457 2.350725 32 H 5.445291 4.119053 5.265195 4.106477 3.472471 33 H 5.908815 4.013037 4.680932 3.249843 2.342691 34 H 5.888927 4.861123 5.421007 3.523957 3.951177 35 H 6.234393 4.712918 4.781269 2.463965 3.017228 36 H 5.361941 4.474713 3.971677 2.004346 3.643271 37 H 6.398616 5.697881 5.565680 3.488439 4.832041 38 Ni 3.222850 3.107892 4.081926 3.556855 3.870896 31 32 33 34 35 31 H 0.000000 32 H 1.794518 0.000000 33 H 1.796918 1.804931 0.000000 34 H 3.584814 2.337000 2.832066 0.000000 35 H 3.627295 3.061853 2.339849 1.796267 0.000000 36 H 4.880397 4.695787 4.323909 3.081660 2.482940 37 H 5.462616 4.668752 4.676706 2.453754 2.547690 38 Ni 3.339843 3.081672 3.995092 2.861998 3.806281 36 37 38 36 H 0.000000 37 H 1.760625 0.000000 38 Ni 3.505244 3.793246 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.488173 -1.563796 -0.496552 2 16 0 -3.196240 -0.893423 0.432233 3 16 0 -3.341301 0.887410 -0.565720 4 16 0 -1.492446 1.616793 -0.035313 5 7 0 1.529615 1.471870 -0.443841 6 7 0 0.941129 -0.223904 1.814602 7 7 0 1.532908 -1.304626 -0.827547 8 6 0 1.250539 2.645425 -1.316556 9 6 0 1.722823 1.953857 0.959447 10 6 0 1.974467 0.809692 1.953522 11 6 0 -0.095704 -0.114859 2.837828 12 6 0 1.434048 -1.593452 1.679315 13 6 0 2.258405 -1.778623 0.403337 14 6 0 1.150405 -2.489810 -1.637805 15 6 0 2.414683 -0.461643 -1.684392 16 6 0 2.777606 0.822599 -0.965672 17 1 0 2.127021 3.320562 -1.319461 18 1 0 1.057773 2.286921 -2.339285 19 1 0 0.370547 3.187413 -0.953722 20 1 0 0.794396 2.484210 1.236341 21 1 0 2.558459 2.682437 0.988647 22 1 0 2.974891 0.370552 1.813373 23 1 0 1.977848 1.238813 2.974399 24 1 0 0.279976 -0.400477 3.845117 25 1 0 -0.460632 0.924167 2.872291 26 1 0 -0.944751 -0.762042 2.561803 27 1 0 0.544635 -2.247146 1.630473 28 1 0 2.050682 -1.920283 2.547589 29 1 0 3.220146 -1.251568 0.478566 30 1 0 2.504951 -2.847401 0.287372 31 1 0 0.578360 -3.190808 -1.015021 32 1 0 0.531869 -2.166532 -2.487771 33 1 0 2.062667 -2.994026 -2.008513 34 1 0 1.840230 -0.233355 -2.599964 35 1 0 3.325765 -1.024714 -1.972660 36 1 0 3.472081 0.639566 -0.135882 37 1 0 3.296367 1.503529 -1.659854 38 28 0 0.027789 0.045927 -0.402673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4532380 0.2771170 0.2519648 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2700.5393561842 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51021 LenP2D= 106103. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.90D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000623 -0.000103 -0.000280 Ang= -0.08 deg. Inv3: Mode=1 IEnd= 18228675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2404 129. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2338 210. LinEq1: Iter= 0 NonCon= 1 RMS=9.52D-06 Max=5.73D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.55D-06 Max=8.15D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.54D-05 Max=1.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-05 Max=9.81D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.52D-06 Max=4.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.18D-06 Max=2.72D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.71D-06 Max=1.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.64D-07 Max=3.42D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.14D-07 Max=2.24D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.31D-07 Max=1.20D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.45D-07 Max=1.10D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.60D-08 Max=4.16D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.70D-08 Max=1.90D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.21D-08 Max=9.43D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.49D-09 Max=5.16D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.97D-09 Max=2.07D-07 NDo= 1 Linear equations converged to 3.888D-08 3.888D-07 after 16 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.09D-06 DF= 0.00D+00 DXR= 1.09D-06 DFR= 0.00D+00 which will be used. Error on total polarization charges = 0.02141 SCF Done: E(RMN15L) = -3620.52719983 a.u. after 2 cycles Convg = 0.6608D-06 18 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51021 LenP2D= 106103. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024746 0.000098232 0.000097727 2 16 0.000054036 -0.000037838 -0.000069661 3 16 0.000203106 0.000001236 0.000088595 4 16 -0.000107965 0.000064938 0.000032553 5 7 -0.000076273 -0.000002029 -0.000013779 6 7 0.000029674 -0.000232297 0.000083654 7 7 0.000184125 -0.000000940 0.000054268 8 6 -0.000043205 0.000061169 -0.000012447 9 6 -0.000000209 -0.000013687 -0.000009289 10 6 -0.000068664 -0.000034521 -0.000123664 11 6 -0.000016337 0.000030496 -0.000045170 12 6 0.000026167 0.000040072 0.000055994 13 6 0.000017171 -0.000016462 0.000067886 14 6 -0.000062045 0.000015899 0.000014943 15 6 -0.000107560 -0.000043485 -0.000015604 16 6 0.000075474 -0.000039779 0.000008916 17 1 -0.000005918 -0.000012113 -0.000014635 18 1 0.000003364 -0.000012324 -0.000003946 19 1 -0.000028286 -0.000018505 0.000006761 20 1 0.000010360 0.000011521 0.000030628 21 1 0.000003529 0.000015697 -0.000002743 22 1 0.000019197 0.000028651 0.000026279 23 1 0.000000320 0.000022340 0.000020439 24 1 0.000002340 0.000006008 0.000021571 25 1 0.000005832 0.000005321 0.000002846 26 1 0.000046264 0.000014063 0.000024355 27 1 0.000000643 -0.000002139 0.000015331 28 1 0.000004060 -0.000013032 0.000004247 29 1 -0.000014871 0.000007473 0.000005297 30 1 0.000014847 0.000001894 -0.000016525 31 1 -0.000007668 0.000000899 0.000012426 32 1 -0.000006363 -0.000007629 0.000006125 33 1 0.000001264 -0.000016824 0.000006917 34 1 -0.000009791 -0.000027107 0.000012535 35 1 0.000045017 0.000028945 0.000006106 36 1 0.000005050 -0.000002650 -0.000015869 37 1 0.000021424 -0.000011170 0.000005104 38 28 -0.000193363 0.000089676 -0.000368168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368168 RMS 0.000063758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172676 RMS 0.000032557 Search for a local minimum. Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -2.76D-06 DEPred=-2.33D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 1.5485D+00 7.6280D-02 Trust test= 1.18D+00 RLast= 2.54D-02 DXMaxT set to 9.21D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00035 0.00589 0.00625 0.00647 0.00697 Eigenvalues --- 0.00729 0.00780 0.00954 0.01290 0.01773 Eigenvalues --- 0.01968 0.02179 0.02600 0.02867 0.03216 Eigenvalues --- 0.03656 0.03986 0.04125 0.04257 0.04600 Eigenvalues --- 0.04831 0.04906 0.05033 0.05178 0.05313 Eigenvalues --- 0.05500 0.05615 0.05680 0.06017 0.06035 Eigenvalues --- 0.06073 0.06084 0.06334 0.06657 0.07136 Eigenvalues --- 0.07392 0.07486 0.07564 0.07831 0.08060 Eigenvalues --- 0.08115 0.08192 0.08338 0.08484 0.08906 Eigenvalues --- 0.09137 0.09326 0.09521 0.09839 0.09900 Eigenvalues --- 0.10348 0.11504 0.12005 0.12632 0.12994 Eigenvalues --- 0.14078 0.15426 0.15868 0.15983 0.15991 Eigenvalues --- 0.16003 0.16010 0.16033 0.16092 0.16112 Eigenvalues --- 0.16222 0.16696 0.17601 0.19124 0.22024 Eigenvalues --- 0.23719 0.25478 0.27554 0.28038 0.28399 Eigenvalues --- 0.28636 0.29442 0.30059 0.32191 0.32505 Eigenvalues --- 0.32622 0.32639 0.32675 0.32752 0.32820 Eigenvalues --- 0.32871 0.32931 0.33040 0.33118 0.33192 Eigenvalues --- 0.33220 0.33260 0.33265 0.33491 0.33512 Eigenvalues --- 0.33559 0.33612 0.33649 0.33702 0.33771 Eigenvalues --- 0.33934 0.33981 0.34602 0.34668 0.35659 Eigenvalues --- 0.36314 0.37729 0.76181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.19729313D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89070 -0.83948 -0.27641 0.13190 0.37236 RFO-DIIS coefs: -0.35606 0.19664 -0.08814 -0.04866 0.01715 Iteration 1 RMS(Cart)= 0.00092042 RMS(Int)= 0.00004291 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00004266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88638 -0.00012 -0.00081 0.00004 -0.00078 3.88559 R2 4.18230 -0.00009 -0.00084 0.00011 -0.00072 4.18159 R3 3.86740 -0.00002 0.00070 -0.00018 0.00052 3.86792 R4 3.88733 -0.00017 -0.00065 -0.00034 -0.00101 3.88632 R5 4.18893 0.00003 0.00057 -0.00011 0.00047 4.18940 R6 2.81356 0.00004 0.00006 0.00005 0.00011 2.81367 R7 2.82756 0.00001 0.00016 -0.00004 0.00015 2.82771 R8 2.83543 0.00011 0.00009 0.00015 0.00026 2.83570 R9 2.77436 -0.00006 -0.00001 0.00004 0.00002 2.77438 R10 2.76049 -0.00002 -0.00005 -0.00001 -0.00007 2.76042 R11 2.76245 -0.00004 -0.00019 -0.00000 -0.00017 2.76228 R12 4.56020 0.00013 0.00051 0.00092 0.00138 4.56158 R13 2.84471 0.00006 0.00023 0.00003 0.00029 2.84499 R14 2.80768 -0.00000 0.00013 -0.00003 0.00010 2.80779 R15 2.81711 -0.00007 0.00016 -0.00020 -0.00004 2.81707 R16 3.90488 0.00006 0.00078 0.00077 0.00151 3.90639 R17 2.09072 -0.00001 -0.00001 -0.00001 -0.00002 2.09070 R18 2.08012 0.00000 -0.00002 0.00002 0.00000 2.08013 R19 2.06991 0.00002 0.00001 -0.00004 -0.00002 2.06988 R20 2.90344 -0.00002 0.00003 0.00004 0.00006 2.90350 R21 2.08720 0.00000 0.00001 -0.00001 0.00000 2.08721 R22 2.09578 0.00001 0.00004 0.00001 0.00005 2.09583 R23 2.08156 0.00000 0.00004 -0.00002 0.00003 2.08158 R24 2.09269 0.00003 0.00009 0.00003 0.00012 2.09281 R25 2.10206 0.00002 0.00008 -0.00000 0.00008 2.10213 R26 2.08208 0.00000 -0.00001 -0.00001 -0.00002 2.08206 R27 2.08378 -0.00005 -0.00010 -0.00008 -0.00018 2.08360 R28 2.89194 -0.00001 -0.00009 0.00005 -0.00002 2.89192 R29 2.08792 0.00000 -0.00002 0.00004 0.00002 2.08794 R30 2.10512 0.00001 -0.00001 0.00001 0.00000 2.10512 R31 2.07732 -0.00001 -0.00006 -0.00003 -0.00009 2.07723 R32 2.08429 0.00000 0.00002 -0.00001 0.00001 2.08430 R33 2.07568 0.00000 0.00001 0.00002 0.00002 2.07571 R34 2.07830 -0.00000 -0.00002 -0.00001 -0.00002 2.07828 R35 2.09059 0.00001 -0.00003 0.00003 0.00000 2.09059 R36 2.86439 -0.00001 0.00000 0.00012 0.00015 2.86454 R37 2.08760 -0.00001 -0.00010 0.00002 -0.00007 2.08752 R38 2.09599 0.00002 0.00001 0.00006 0.00007 2.09606 R39 2.07384 -0.00001 0.00003 -0.00005 -0.00002 2.07382 R40 2.08270 0.00000 0.00003 -0.00001 0.00002 2.08273 A1 1.88878 0.00003 0.00064 0.00004 0.00072 1.88950 A2 1.69340 -0.00005 0.00013 -0.00022 -0.00016 1.69323 A3 1.69018 0.00009 0.00006 0.00020 0.00024 1.69042 A4 1.89905 -0.00008 -0.00052 0.00000 -0.00047 1.89859 A5 1.89656 -0.00002 0.00000 0.00012 0.00010 1.89666 A6 1.86829 0.00008 0.00042 -0.00027 0.00015 1.86844 A7 1.93709 -0.00006 -0.00007 -0.00003 -0.00007 1.93702 A8 1.96139 -0.00001 -0.00014 -0.00018 -0.00032 1.96107 A9 2.01640 0.00003 -0.00029 0.00029 0.00002 2.01643 A10 1.84899 -0.00007 -0.00082 -0.00030 -0.00114 1.84784 A11 1.95422 -0.00002 0.00013 0.00029 0.00041 1.95462 A12 1.94617 0.00002 -0.00009 -0.00017 -0.00025 1.94591 A13 1.71868 0.00005 0.00133 0.00004 0.00136 1.72004 A14 1.89528 -0.00002 -0.00021 -0.00003 -0.00022 1.89506 A15 1.94224 0.00004 -0.00030 0.00023 -0.00008 1.94216 A16 1.97003 0.00002 0.00059 0.00014 0.00070 1.97073 A17 1.86492 0.00002 0.00011 0.00025 0.00037 1.86529 A18 2.03306 0.00000 -0.00006 -0.00028 -0.00032 2.03274 A19 1.75121 -0.00006 -0.00018 -0.00028 -0.00047 1.75074 A20 1.91138 0.00001 0.00003 -0.00003 0.00001 1.91139 A21 1.89729 -0.00001 -0.00003 -0.00015 -0.00019 1.89710 A22 1.92457 -0.00003 -0.00021 0.00013 -0.00007 1.92450 A23 1.91245 0.00000 -0.00010 0.00004 -0.00006 1.91239 A24 1.91281 0.00002 0.00019 0.00007 0.00026 1.91307 A25 1.90523 0.00001 0.00011 -0.00006 0.00005 1.90528 A26 1.96932 0.00001 0.00023 0.00000 0.00023 1.96955 A27 1.85589 0.00002 0.00033 -0.00003 0.00030 1.85619 A28 1.91092 -0.00001 -0.00015 0.00010 -0.00005 1.91087 A29 1.91034 -0.00004 -0.00007 -0.00001 -0.00008 1.91026 A30 1.92706 0.00002 -0.00006 -0.00010 -0.00016 1.92691 A31 1.88737 -0.00001 -0.00029 0.00004 -0.00025 1.88712 A32 1.92600 -0.00006 0.00055 0.00010 0.00064 1.92664 A33 1.92468 0.00004 0.00020 0.00016 0.00036 1.92504 A34 1.94141 0.00001 -0.00011 -0.00007 -0.00017 1.94124 A35 1.94262 0.00003 -0.00016 0.00009 -0.00009 1.94254 A36 1.88428 -0.00001 -0.00030 -0.00018 -0.00047 1.88381 A37 1.84316 -0.00002 -0.00023 -0.00011 -0.00034 1.84281 A38 1.95564 0.00001 -0.00006 0.00015 0.00009 1.95573 A39 1.90434 -0.00000 0.00007 -0.00006 0.00000 1.90434 A40 1.90431 -0.00001 -0.00000 -0.00008 -0.00008 1.90422 A41 1.90253 -0.00001 -0.00010 0.00003 -0.00008 1.90245 A42 1.91349 -0.00001 -0.00011 0.00004 -0.00008 1.91341 A43 1.88208 0.00001 0.00023 -0.00008 0.00015 1.88223 A44 1.95213 -0.00001 -0.00054 -0.00003 -0.00055 1.95159 A45 1.86184 -0.00001 0.00015 -0.00004 0.00010 1.86194 A46 1.97076 0.00002 0.00018 0.00005 0.00023 1.97099 A47 1.90200 0.00001 0.00018 0.00006 0.00021 1.90221 A48 1.89252 -0.00000 0.00010 -0.00002 0.00009 1.89261 A49 1.88227 -0.00001 -0.00005 -0.00003 -0.00007 1.88220 A50 1.96497 0.00001 0.00005 -0.00003 0.00001 1.96499 A51 1.90354 -0.00001 -0.00021 0.00011 -0.00010 1.90344 A52 1.90379 -0.00001 -0.00006 -0.00007 -0.00013 1.90366 A53 1.93500 0.00001 -0.00020 -0.00012 -0.00032 1.93468 A54 1.90215 -0.00000 0.00033 0.00016 0.00050 1.90264 A55 1.85067 0.00000 0.00009 -0.00005 0.00004 1.85071 A56 1.91129 -0.00001 -0.00023 0.00008 -0.00014 1.91115 A57 1.90899 0.00000 -0.00002 0.00008 0.00006 1.90904 A58 1.91136 0.00001 -0.00004 0.00004 0.00000 1.91136 A59 1.91016 -0.00000 0.00003 -0.00005 -0.00003 1.91013 A60 1.90559 -0.00000 0.00003 -0.00005 -0.00002 1.90557 A61 1.91641 0.00000 0.00023 -0.00010 0.00013 1.91654 A62 1.92644 -0.00002 -0.00031 0.00009 -0.00022 1.92621 A63 1.86047 -0.00002 -0.00003 -0.00005 -0.00008 1.86040 A64 1.92643 0.00005 0.00021 0.00012 0.00033 1.92676 A65 1.92027 0.00000 0.00050 -0.00019 0.00029 1.92056 A66 1.93550 -0.00001 -0.00053 0.00004 -0.00048 1.93503 A67 1.89299 0.00000 0.00020 -0.00002 0.00019 1.89318 A68 1.90962 -0.00006 0.00017 -0.00002 0.00014 1.90977 A69 1.91298 0.00002 -0.00010 0.00012 0.00002 1.91300 A70 1.92112 0.00003 0.00011 -0.00006 0.00005 1.92118 A71 1.94844 0.00003 -0.00006 -0.00007 -0.00012 1.94832 A72 1.91507 -0.00000 0.00002 0.00008 0.00010 1.91516 A73 1.85608 -0.00002 -0.00015 -0.00005 -0.00020 1.85588 A74 1.62352 0.00002 0.00012 -0.00008 -0.00006 1.62346 A75 1.78943 -0.00005 -0.00060 -0.00043 -0.00104 1.78840 A76 1.58562 -0.00002 -0.00015 0.00002 -0.00024 1.58538 A77 1.75843 0.00005 -0.00023 0.00028 0.00029 1.75873 A78 3.06135 0.00000 0.00103 0.00010 0.00073 3.06208 A79 1.41027 -0.00005 -0.00077 -0.00030 -0.00102 1.40924 D1 0.87830 -0.00004 -0.00153 0.00012 -0.00131 0.87698 D2 -0.34732 -0.00000 0.00180 -0.00025 0.00145 -0.34587 D3 1.42798 0.00005 0.00154 -0.00003 0.00164 1.42962 D4 2.83762 -0.00000 0.00071 -0.00033 0.00056 2.83817 D5 -1.00412 -0.00002 0.00018 -0.00004 0.00013 -1.00399 D6 0.84639 0.00000 0.00098 -0.00004 0.00096 0.84734 D7 -0.30574 0.00000 -0.00181 0.00023 -0.00154 -0.30728 D8 -2.10974 0.00004 -0.00122 0.00065 -0.00050 -2.11024 D9 2.26491 0.00001 0.00534 0.00053 0.00589 2.27080 D10 1.10220 -0.00001 0.00060 -0.00050 0.00011 1.10231 D11 -3.09203 -0.00002 0.00048 -0.00056 -0.00007 -3.09209 D12 -1.00401 -0.00003 0.00048 -0.00065 -0.00017 -1.00417 D13 -0.99101 0.00002 0.00044 -0.00038 0.00005 -0.99096 D14 1.09795 0.00001 0.00032 -0.00043 -0.00013 1.09782 D15 -3.09722 0.00000 0.00032 -0.00053 -0.00022 -3.09744 D16 3.11013 -0.00006 -0.00040 0.00027 -0.00011 3.11002 D17 1.01577 -0.00004 -0.00066 0.00031 -0.00035 1.01542 D18 -1.01937 -0.00004 -0.00042 0.00022 -0.00019 -1.01956 D19 -1.12318 -0.00000 0.00008 0.00000 0.00009 -1.12309 D20 3.06564 0.00002 -0.00018 0.00004 -0.00014 3.06550 D21 1.03050 0.00002 0.00006 -0.00005 0.00002 1.03051 D22 -1.84893 0.00002 -0.00037 -0.00017 -0.00053 -1.84946 D23 2.29236 0.00002 -0.00034 -0.00015 -0.00049 2.29187 D24 0.25678 0.00001 -0.00016 -0.00012 -0.00029 0.25649 D25 2.36721 0.00003 -0.00059 -0.00014 -0.00071 2.36651 D26 0.22532 0.00002 -0.00055 -0.00012 -0.00066 0.22465 D27 -1.81026 0.00001 -0.00038 -0.00009 -0.00046 -1.81072 D28 -1.74346 0.00004 -0.00004 0.00047 0.00041 -1.74305 D29 2.38640 0.00001 -0.00035 0.00018 -0.00018 2.38622 D30 0.34748 0.00000 -0.00012 0.00026 0.00012 0.34760 D31 2.26789 0.00005 0.00018 -0.00005 0.00010 2.26799 D32 0.11456 0.00002 -0.00013 -0.00034 -0.00048 0.11408 D33 -1.92436 0.00001 0.00009 -0.00026 -0.00018 -1.92454 D34 0.38585 0.00001 -0.00080 -0.00005 -0.00086 0.38500 D35 -1.76747 -0.00001 -0.00111 -0.00034 -0.00144 -1.76891 D36 2.47679 -0.00003 -0.00089 -0.00026 -0.00114 2.47565 D37 -1.23111 -0.00003 0.00041 -0.00009 0.00032 -1.23079 D38 0.87745 -0.00003 0.00029 0.00000 0.00029 0.87774 D39 2.92973 -0.00002 0.00060 -0.00018 0.00042 2.93015 D40 1.07214 -0.00001 -0.00000 0.00042 0.00044 1.07258 D41 -3.10248 -0.00001 -0.00013 0.00051 0.00040 -3.10208 D42 -1.05020 -0.00001 0.00018 0.00033 0.00053 -1.04967 D43 2.97896 0.00005 0.00164 0.00054 0.00217 2.98113 D44 -1.19567 0.00005 0.00152 0.00063 0.00213 -1.19353 D45 0.85661 0.00006 0.00183 0.00045 0.00226 0.85887 D46 -1.10593 0.00001 -0.00056 0.00043 -0.00015 -1.10608 D47 3.09914 0.00001 -0.00056 0.00039 -0.00016 3.09898 D48 1.03455 0.00001 -0.00070 0.00042 -0.00027 1.03428 D49 2.90195 0.00002 -0.00022 0.00014 -0.00010 2.90185 D50 0.82384 0.00001 -0.00022 0.00010 -0.00012 0.82373 D51 -1.24074 0.00002 -0.00035 0.00013 -0.00022 -1.24097 D52 0.85341 -0.00003 -0.00085 0.00020 -0.00069 0.85273 D53 -1.22470 -0.00003 -0.00085 0.00017 -0.00070 -1.22540 D54 2.99390 -0.00003 -0.00099 0.00020 -0.00081 2.99309 D55 3.13240 0.00003 0.00058 0.00019 0.00075 3.13315 D56 -1.48271 0.00006 0.00064 0.00008 0.00055 -1.48216 D57 1.58219 0.00006 0.00084 0.00017 0.00106 1.58326 D58 -1.01177 -0.00001 -0.00021 -0.00033 -0.00053 -1.01230 D59 0.65631 0.00001 -0.00015 -0.00044 -0.00073 0.65558 D60 -2.56197 0.00001 0.00005 -0.00035 -0.00022 -2.56219 D61 1.04292 0.00000 0.00062 -0.00005 0.00055 1.04348 D62 2.71101 0.00003 0.00067 -0.00016 0.00035 2.71135 D63 -0.50728 0.00003 0.00088 -0.00006 0.00086 -0.50642 D64 -1.90868 0.00003 0.00082 0.00041 0.00121 -1.90747 D65 2.21903 0.00003 0.00118 0.00050 0.00168 2.22071 D66 0.20509 0.00003 0.00123 0.00054 0.00176 0.20685 D67 2.32653 -0.00000 0.00098 -0.00000 0.00095 2.32747 D68 0.17106 -0.00001 0.00134 0.00009 0.00142 0.17247 D69 -1.84288 -0.00001 0.00139 0.00013 0.00149 -1.84139 D70 0.37312 0.00003 0.00103 0.00012 0.00116 0.37428 D71 -1.78235 0.00002 0.00140 0.00021 0.00163 -1.78072 D72 2.48690 0.00003 0.00144 0.00025 0.00171 2.48861 D73 0.94950 -0.00001 0.00043 -0.00019 0.00023 0.94974 D74 3.04271 -0.00002 0.00031 -0.00016 0.00015 3.04286 D75 -1.13957 -0.00001 0.00056 -0.00021 0.00034 -1.13922 D76 3.04623 0.00004 0.00002 0.00020 0.00022 3.04645 D77 -1.14374 0.00003 -0.00010 0.00023 0.00014 -1.14360 D78 0.95716 0.00004 0.00015 0.00018 0.00033 0.95749 D79 -1.29746 -0.00002 -0.00015 -0.00013 -0.00028 -1.29774 D80 0.79575 -0.00002 -0.00027 -0.00009 -0.00036 0.79539 D81 2.89666 -0.00001 -0.00003 -0.00014 -0.00017 2.89649 D82 -1.14260 -0.00003 -0.00053 -0.00006 -0.00058 -1.14318 D83 3.05558 -0.00001 -0.00093 0.00016 -0.00076 3.05482 D84 1.00321 -0.00003 -0.00127 0.00014 -0.00111 1.00209 D85 3.07426 -0.00004 -0.00018 -0.00029 -0.00049 3.07377 D86 0.98926 -0.00002 -0.00059 -0.00008 -0.00067 0.98858 D87 -1.06312 -0.00003 -0.00092 -0.00010 -0.00102 -1.06414 D88 0.94614 -0.00002 -0.00007 0.00005 -0.00006 0.94608 D89 -1.13887 -0.00000 -0.00048 0.00026 -0.00024 -1.13911 D90 3.09194 -0.00002 -0.00082 0.00025 -0.00059 3.09135 D91 -1.71240 0.00001 -0.00053 0.00039 -0.00018 -1.71258 D92 1.99931 0.00000 -0.00766 0.00009 -0.00760 1.99171 D93 0.07749 -0.00004 -0.00110 -0.00004 -0.00117 0.07632 D94 0.49793 -0.00001 -0.00033 0.00022 -0.00013 0.49780 D95 -2.07354 -0.00001 -0.00746 -0.00008 -0.00755 -2.08109 D96 2.28782 -0.00005 -0.00090 -0.00021 -0.00112 2.28670 D97 2.50230 -0.00001 -0.00033 0.00022 -0.00012 2.50218 D98 -0.06917 -0.00002 -0.00746 -0.00008 -0.00754 -0.07671 D99 -1.99099 -0.00006 -0.00090 -0.00021 -0.00111 -1.99210 D100 -0.89373 -0.00002 0.00032 -0.00006 0.00028 -0.89346 D101 1.24913 0.00001 0.00086 0.00028 0.00113 1.25027 D102 -3.01882 0.00000 0.00031 0.00008 0.00040 -3.01842 D103 1.16904 -0.00001 0.00083 -0.00010 0.00074 1.16978 D104 -2.97128 0.00002 0.00137 0.00023 0.00160 -2.96968 D105 -0.95605 0.00002 0.00082 0.00004 0.00086 -0.95519 D106 -3.03843 -0.00003 0.00039 -0.00011 0.00029 -3.03815 D107 -0.89557 0.00000 0.00093 0.00022 0.00114 -0.89442 D108 1.11966 -0.00000 0.00038 0.00003 0.00041 1.12007 D109 -0.91179 0.00001 0.00053 -0.00023 0.00032 -0.91147 D110 1.22608 0.00001 0.00015 -0.00019 -0.00003 1.22604 D111 -3.02650 0.00002 0.00034 -0.00023 0.00013 -3.02638 D112 1.14242 0.00000 0.00050 -0.00025 0.00026 1.14267 D113 -3.00290 0.00000 0.00012 -0.00022 -0.00010 -3.00300 D114 -0.97229 0.00001 0.00032 -0.00025 0.00006 -0.97223 D115 -3.09623 -0.00000 0.00060 -0.00026 0.00034 -3.09589 D116 -0.95837 -0.00000 0.00022 -0.00023 -0.00002 -0.95838 D117 1.07224 0.00000 0.00041 -0.00026 0.00015 1.07239 D118 -0.88060 0.00003 0.00009 0.00004 0.00012 -0.88048 D119 1.24003 0.00003 0.00003 0.00013 0.00016 1.24020 D120 -2.99000 0.00002 -0.00018 0.00008 -0.00010 -2.99009 D121 1.16783 -0.00001 0.00016 -0.00008 0.00007 1.16790 D122 -2.99473 -0.00001 0.00011 0.00001 0.00011 -2.99461 D123 -0.94157 -0.00001 -0.00010 -0.00005 -0.00015 -0.94172 D124 -3.02110 -0.00001 0.00040 -0.00020 0.00019 -3.02091 D125 -0.90047 -0.00001 0.00034 -0.00011 0.00023 -0.90024 D126 1.15269 -0.00001 0.00013 -0.00016 -0.00003 1.15266 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003759 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-9.153475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.399641 -1.505140 -0.707398 2 16 0 -3.145015 -0.870941 0.175374 3 16 0 -3.223676 0.968323 -0.719259 4 16 0 -1.397099 1.641933 -0.056481 5 7 0 1.639373 1.483861 -0.329333 6 7 0 0.927347 -0.337481 1.792867 7 7 0 1.636195 -1.264815 -0.877782 8 6 0 1.413508 2.710825 -1.142022 9 6 0 1.768910 1.878570 1.108208 10 6 0 1.961622 0.674141 2.042519 11 6 0 -0.156748 -0.276783 2.770034 12 6 0 1.414364 -1.702093 1.599671 13 6 0 2.297557 -1.819982 0.355482 14 6 0 1.281578 -2.395289 -1.774401 15 6 0 2.565897 -0.383287 -1.639906 16 6 0 2.905224 0.851774 -0.829179 17 1 0 2.295252 3.374313 -1.062466 18 1 0 1.267256 2.416280 -2.192505 19 1 0 0.521874 3.240504 -0.789616 20 1 0 0.833317 2.402858 1.372239 21 1 0 2.608918 2.593864 1.221190 22 1 0 2.964016 0.232858 1.924889 23 1 0 1.919048 1.041953 3.086256 24 1 0 0.167222 -0.625301 3.775526 25 1 0 -0.513909 0.762544 2.848466 26 1 0 -0.996852 -0.896922 2.415968 27 1 0 0.522797 -2.341600 1.469574 28 1 0 1.985709 -2.087016 2.475090 29 1 0 3.258767 -1.309058 0.508191 30 1 0 2.540673 -2.882505 0.186756 31 1 0 0.673601 -3.124561 -1.222090 32 1 0 0.707586 -2.014796 -2.631878 33 1 0 2.205666 -2.888146 -2.130825 34 1 0 2.038402 -0.094666 -2.566590 35 1 0 3.485058 -0.938752 -1.917208 36 1 0 3.557230 0.611560 0.020240 37 1 0 3.463142 1.566476 -1.455776 38 28 0 0.124646 0.077407 -0.445521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.056168 0.000000 3 S 3.073316 2.046814 0.000000 4 S 3.213685 3.069773 2.056553 0.000000 5 N 4.279330 5.356323 4.905820 3.052801 0.000000 6 N 3.609657 4.414181 5.024628 3.569484 2.885828 7 N 3.050096 4.911644 5.350737 4.280724 2.802860 8 C 5.086951 5.945142 4.971772 3.196942 1.488932 9 C 4.978517 5.707596 5.393895 3.381732 1.496362 10 C 4.858950 5.652544 5.882284 4.077183 2.526890 11 C 3.891809 4.001878 4.809522 3.634436 3.991490 12 C 3.644170 4.848440 5.832664 4.672224 3.731218 13 C 3.859807 5.527631 6.278035 5.079867 3.437667 14 C 3.019900 5.071488 5.720536 5.140596 4.155002 15 C 4.225354 6.012284 6.016111 4.723779 2.462172 16 C 4.909352 6.370421 6.130994 4.442004 1.500586 17 H 6.130854 7.010773 6.030352 4.200785 2.131073 18 H 4.969448 5.990059 4.943228 3.501571 2.116432 19 H 5.120558 5.592965 4.381426 2.602954 2.132243 20 H 4.958169 5.289364 4.784501 2.755903 2.095144 21 H 6.048953 6.797526 6.358214 4.311240 2.139216 22 H 5.384336 6.449762 6.769044 4.993059 2.898484 23 H 5.647406 6.146311 6.398045 4.607993 3.455394 24 H 4.829677 4.898199 5.851574 4.719293 4.844137 25 H 4.309418 4.091016 4.484846 3.161023 3.905807 26 H 3.207426 3.104117 4.274053 3.566369 4.489375 27 H 3.022356 4.158201 5.457347 4.677967 4.372295 28 H 4.682670 5.752553 6.832032 5.635362 4.553669 29 H 4.818388 6.427374 6.979625 5.541145 3.335308 30 H 4.268808 6.031051 6.991242 6.002979 4.488189 31 H 2.680627 4.649036 5.673915 5.325966 4.792420 32 H 2.898927 4.902204 5.292630 4.943080 4.290751 33 H 4.115469 6.165830 6.807542 6.148531 4.762406 34 H 4.155258 5.915131 5.677327 4.595551 2.767000 35 H 5.064061 6.952795 7.076660 5.827323 3.434669 36 H 5.438791 6.866000 6.830433 5.060921 2.135716 37 H 5.800134 7.229758 6.753798 5.058228 2.145189 38 Ni 2.212801 3.460572 3.475618 2.216935 2.070268 6 7 8 9 10 6 N 0.000000 7 N 2.914580 0.000000 8 C 4.259354 3.990630 0.000000 9 C 2.467361 3.720569 2.425385 0.000000 10 C 1.468139 3.520456 3.819661 1.536465 0.000000 11 C 1.460753 4.182990 5.166787 3.333973 2.433316 12 C 1.461737 2.525508 5.195260 3.631582 2.478325 13 C 2.478176 1.505506 4.853069 3.811214 3.029785 14 C 4.133455 1.485816 5.146816 5.178107 4.944970 15 C 3.804060 1.490728 3.339075 3.647371 3.878602 16 C 3.493058 2.468349 2.403988 2.469612 3.027967 17 H 4.878679 4.689347 1.106353 2.688142 4.128337 18 H 4.856123 3.926203 1.100755 3.381640 4.631697 19 H 4.431208 4.641916 1.095336 2.647961 4.084125 20 H 2.774027 4.377103 2.598649 1.104502 2.170439 21 H 3.427431 4.499031 2.650935 1.109065 2.186072 22 H 2.119136 3.443994 4.236785 2.191715 1.101527 23 H 2.135220 4.595082 4.573734 2.152939 1.107468 24 H 2.142794 4.921396 6.071676 3.993666 2.812781 25 H 2.097990 4.755844 4.840943 3.079817 2.604922 26 H 2.098516 4.232856 5.611146 4.130742 3.370500 27 H 2.069944 2.812330 5.756805 4.415113 3.390159 28 H 2.155558 3.469859 6.035743 4.200148 2.794940 29 H 2.833703 2.134389 4.720980 3.569407 2.823088 30 H 3.414610 2.137345 5.858455 4.910451 4.053256 31 H 4.113656 2.122214 5.882653 5.626838 5.171731 32 H 4.737093 2.121707 5.004947 5.502086 5.536513 33 H 4.851324 2.128290 5.740534 5.779591 5.492381 34 H 4.505360 2.093584 3.207907 4.179764 4.673419 35 H 4.546214 2.145930 4.267510 4.476115 4.538911 36 H 3.310463 2.831537 3.217656 2.446850 2.576721 37 H 4.539713 3.418775 2.368329 3.088987 3.910101 38 Ni 2.413885 2.067170 3.013498 2.891689 3.149748 11 12 13 14 15 11 C 0.000000 12 C 2.422736 0.000000 13 C 3.772947 1.530337 0.000000 14 C 5.216199 3.447101 2.428907 0.000000 15 C 5.183793 3.682409 2.473393 2.390756 0.000000 16 C 4.858358 3.826776 2.985124 3.751411 1.515849 17 H 5.833598 5.799383 5.384356 5.901076 3.811331 18 H 5.822986 5.600289 5.049720 4.829721 3.135189 19 H 5.050044 5.561879 5.483869 5.771405 4.246514 20 H 3.180335 4.152103 4.583685 5.755388 4.453926 21 H 4.276499 4.474982 4.508707 5.968839 4.129304 22 H 3.273098 2.500245 2.668587 4.839679 3.639492 23 H 2.479514 3.161397 3.973797 5.987235 4.978587 24 H 1.112401 2.729321 4.202653 5.930964 5.927826 25 H 1.101779 3.369297 4.559468 5.879335 5.562698 26 H 1.102592 2.669944 3.993841 4.999553 5.422832 27 H 2.533070 1.104892 2.159412 3.331967 4.204535 28 H 2.820294 1.113984 2.159003 4.318449 4.491381 29 H 4.224603 2.178905 1.099222 3.209267 2.439557 30 H 4.554030 2.158303 1.102964 2.380932 3.095710 31 H 4.973567 3.245686 2.613024 1.098418 3.357073 32 H 5.740071 4.301549 3.389732 1.099777 2.664423 33 H 6.034785 3.993680 2.707608 1.106293 2.577807 34 H 5.773335 4.508988 3.403290 2.548178 1.104671 35 H 5.972535 4.151975 2.711428 2.645225 1.109186 36 H 4.705757 3.526963 2.758906 4.176178 2.174522 37 H 5.861628 4.921056 4.013395 4.533908 2.154188 38 Ni 3.247218 3.002133 2.993866 3.036222 2.756538 16 17 18 19 20 16 C 0.000000 17 H 2.605704 0.000000 18 H 2.643724 1.803217 0.000000 19 H 3.374604 1.799228 1.789703 0.000000 20 H 3.397779 3.001461 3.591084 2.339288 0.000000 21 H 2.706785 2.433634 3.672180 2.969383 1.792221 22 H 2.823368 4.386375 4.959764 4.730595 3.090986 23 H 4.042195 4.774236 5.493535 4.669915 2.443098 24 H 5.557132 6.628091 6.788128 5.992558 3.922909 25 H 5.022300 5.477966 5.596318 4.522031 2.585516 26 H 5.367971 6.417234 6.110770 5.449824 3.915027 27 H 4.599768 6.498037 6.049997 6.021945 4.755605 28 H 4.516657 6.514310 6.525511 6.417444 4.764793 29 H 2.565687 5.032822 5.013783 5.465657 4.517489 30 H 3.887141 6.385027 5.946394 6.520743 5.679392 31 H 4.576654 6.700045 5.656417 6.381544 6.108061 32 H 4.036900 5.833201 4.487841 5.571947 5.963592 33 H 4.021277 6.353567 5.387147 6.495718 6.492266 34 H 2.160030 3.789746 2.653197 4.071959 4.817077 35 H 2.173936 4.555080 4.031212 5.245770 5.386886 36 H 1.097418 3.224538 3.660223 4.096413 3.529355 37 H 1.102132 2.187908 2.467155 3.449232 3.951353 38 Ni 2.911779 3.995215 3.134938 3.206458 3.035488 21 22 23 24 25 21 H 0.000000 22 H 2.489104 0.000000 23 H 2.522463 1.759365 0.000000 24 H 4.780119 3.461697 2.514702 0.000000 25 H 3.969107 3.637241 2.460466 1.802635 0.000000 26 H 5.158940 4.148015 3.565248 1.810316 1.781605 27 H 5.363991 3.576967 4.001451 2.896468 3.551311 28 H 4.885826 2.577134 3.188795 2.671075 3.808870 29 H 4.020383 2.114573 3.737448 4.549797 4.899133 30 H 5.573628 3.592466 4.918830 4.858756 5.449913 31 H 6.512715 5.140208 6.121505 5.610605 5.752321 32 H 6.300869 5.559456 6.596091 6.578565 6.264171 33 H 6.438249 5.173449 6.538024 6.645352 6.746626 34 H 4.679846 4.597545 5.767219 6.633651 6.047473 35 H 4.805886 4.050415 5.604482 6.596476 6.449634 36 H 2.504217 2.030519 3.502760 5.208085 4.959417 37 H 2.991885 3.668319 4.825910 6.559993 5.915213 38 Ni 3.909231 3.702031 4.077214 4.279351 3.424545 26 27 28 29 30 26 H 0.000000 27 H 2.300453 0.000000 28 H 3.211774 1.793318 0.000000 29 H 4.681855 3.078301 2.468722 0.000000 30 H 4.628824 2.451536 2.485409 1.759180 0.000000 31 H 4.581294 2.807281 4.057988 3.601806 2.351467 32 H 5.443850 4.118599 5.264973 4.106899 3.472438 33 H 5.907149 4.011687 4.680239 3.250683 2.341675 34 H 5.889165 4.861728 5.421326 3.523963 3.950347 35 H 6.234234 4.713095 4.781091 2.463918 3.016074 36 H 5.362340 4.475434 3.972188 2.003984 3.642747 37 H 6.399241 5.698804 5.566194 3.488213 4.831386 38 Ni 3.224157 3.110902 4.083902 3.557326 3.872731 31 32 33 34 35 31 H 0.000000 32 H 1.794502 0.000000 33 H 1.796918 1.805004 0.000000 34 H 3.584777 2.337142 2.832208 0.000000 35 H 3.628393 3.063164 2.341498 1.796383 0.000000 36 H 4.880297 4.695950 4.324552 3.081767 2.482414 37 H 5.462781 4.669241 4.677670 2.454218 2.547462 38 Ni 3.340212 3.081768 3.995673 2.861994 3.806680 36 37 38 36 H 0.000000 37 H 1.760495 0.000000 38 Ni 3.504980 3.792559 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.487032 -1.563193 -0.497670 2 16 0 -3.196019 -0.895827 0.430668 3 16 0 -3.341225 0.886862 -0.564511 4 16 0 -1.493750 1.616532 -0.031755 5 7 0 1.527898 1.473223 -0.442485 6 7 0 0.942115 -0.227454 1.814184 7 7 0 1.533773 -1.302802 -0.829363 8 6 0 1.247488 2.648032 -1.313183 9 6 0 1.721228 1.952924 0.961655 10 6 0 1.974076 0.807418 1.953929 11 6 0 -0.094494 -0.120388 2.837795 12 6 0 1.436820 -1.596093 1.677183 13 6 0 2.260689 -1.777942 0.400428 14 6 0 1.151091 -2.487468 -1.640394 15 6 0 2.414377 -0.458241 -1.685823 16 6 0 2.776317 0.825630 -0.965774 17 1 0 2.123420 3.323869 -1.315374 18 1 0 1.054762 2.290871 -2.336391 19 1 0 0.367061 3.188502 -0.949177 20 1 0 0.792722 2.482383 1.239996 21 1 0 2.556414 2.682018 0.991814 22 1 0 2.975262 0.370081 1.813489 23 1 0 1.976943 1.235422 2.975344 24 1 0 0.281849 -0.406006 3.844883 25 1 0 -0.460827 0.918111 2.872956 26 1 0 -0.942579 -0.768650 2.561718 27 1 0 0.548341 -2.251057 1.628062 28 1 0 2.054455 -1.923202 2.544643 29 1 0 3.221466 -1.249305 0.476181 30 1 0 2.509082 -2.846041 0.282136 31 1 0 0.579778 -3.189129 -1.017663 32 1 0 0.531731 -2.163754 -2.489578 33 1 0 2.063264 -2.991092 -2.012129 34 1 0 1.839316 -0.229832 -2.600936 35 1 0 3.326235 -1.019766 -1.974783 36 1 0 3.471401 0.642257 -0.136581 37 1 0 3.294253 1.507882 -1.659293 38 28 0 0.027571 0.047231 -0.402795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4532139 0.2771391 0.2519665 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2700.5524318801 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51023 LenP2D= 106107. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.90D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000736 -0.000117 -0.000284 Ang= -0.09 deg. Inv3: Mode=1 IEnd= 18228675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 886. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1569 1127. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 886. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 938 372. LinEq1: Iter= 0 NonCon= 1 RMS=7.36D-06 Max=7.86D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.43D-06 Max=4.52D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.81D-06 Max=3.76D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.49D-06 Max=5.86D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.21D-06 Max=3.86D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.30D-06 Max=2.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-06 Max=1.08D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.43D-07 Max=3.28D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.98D-07 Max=2.78D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.02D-07 Max=1.89D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.23D-07 Max=7.76D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.37D-08 Max=3.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.38D-08 Max=2.58D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.67D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.37D-08 Max=7.44D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=6.46D-09 Max=2.54D-07 NDo= 1 Linear equations converged to 3.597D-08 3.597D-07 after 15 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -6.73D-06 DF= 0.00D+00 DXR= 6.73D-06 DFR= 0.00D+00 which will be used. Error on total polarization charges = 0.02141 SCF Done: E(RMN15L) = -3620.52720074 a.u. after 2 cycles Convg = 0.3811D-06 17 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51023 LenP2D= 106107. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027897 -0.000017731 0.000005587 2 16 -0.000018386 0.000069789 -0.000007697 3 16 0.000064409 -0.000040048 0.000061585 4 16 -0.000013276 0.000017876 0.000041812 5 7 -0.000027266 0.000016166 0.000014875 6 7 0.000051980 -0.000096920 0.000096200 7 7 0.000177714 -0.000031108 0.000087038 8 6 0.000003363 0.000019262 -0.000017426 9 6 -0.000000107 -0.000007373 -0.000023937 10 6 -0.000003809 0.000005276 -0.000038170 11 6 0.000009848 0.000007990 -0.000010262 12 6 -0.000000576 0.000032782 -0.000003865 13 6 -0.000022351 0.000014638 -0.000010801 14 6 -0.000020405 0.000046376 0.000044761 15 6 -0.000083590 -0.000040536 0.000046646 16 6 0.000034952 -0.000015781 -0.000018760 17 1 -0.000005968 -0.000005203 -0.000004916 18 1 -0.000003152 -0.000004125 -0.000005844 19 1 -0.000007378 -0.000003006 0.000002777 20 1 -0.000002792 0.000001939 -0.000007548 21 1 0.000000553 -0.000002164 -0.000004281 22 1 0.000003791 -0.000000949 -0.000000418 23 1 0.000002585 0.000007822 0.000000799 24 1 0.000003446 0.000009309 -0.000000154 25 1 -0.000000939 0.000004339 -0.000001761 26 1 -0.000012687 -0.000009277 0.000006981 27 1 -0.000005050 0.000004637 0.000007049 28 1 0.000003294 -0.000001094 0.000001513 29 1 0.000004809 0.000010684 -0.000002203 30 1 0.000003218 0.000000112 0.000000596 31 1 -0.000000777 0.000000295 0.000005804 32 1 -0.000002922 -0.000005389 -0.000000341 33 1 0.000002716 -0.000009767 -0.000004628 34 1 -0.000002518 -0.000000765 -0.000006354 35 1 0.000009024 0.000002416 -0.000008570 36 1 -0.000005596 -0.000004629 0.000007733 37 1 -0.000007389 -0.000007821 -0.000001132 38 28 -0.000156668 0.000031977 -0.000252685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252685 RMS 0.000041274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074073 RMS 0.000013308 Search for a local minimum. Step number 18 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -9.06D-07 DEPred=-9.15D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.73D-02 DXMaxT set to 9.21D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00027 0.00555 0.00616 0.00640 0.00699 Eigenvalues --- 0.00731 0.00811 0.00962 0.01295 0.01779 Eigenvalues --- 0.01996 0.02186 0.02449 0.02703 0.03110 Eigenvalues --- 0.03747 0.03980 0.04067 0.04224 0.04656 Eigenvalues --- 0.04841 0.04911 0.04990 0.05173 0.05319 Eigenvalues --- 0.05401 0.05661 0.05680 0.06017 0.06039 Eigenvalues --- 0.06067 0.06085 0.06209 0.06677 0.06843 Eigenvalues --- 0.07389 0.07480 0.07602 0.07816 0.07969 Eigenvalues --- 0.08118 0.08158 0.08273 0.08488 0.08868 Eigenvalues --- 0.09026 0.09204 0.09444 0.09577 0.09857 Eigenvalues --- 0.10155 0.11461 0.12138 0.12646 0.12988 Eigenvalues --- 0.14138 0.15388 0.15900 0.15979 0.15998 Eigenvalues --- 0.16007 0.16010 0.16043 0.16059 0.16129 Eigenvalues --- 0.16221 0.16589 0.17646 0.19173 0.22020 Eigenvalues --- 0.23236 0.26735 0.27545 0.27877 0.28386 Eigenvalues --- 0.28512 0.28980 0.30273 0.31883 0.32504 Eigenvalues --- 0.32575 0.32657 0.32683 0.32746 0.32836 Eigenvalues --- 0.32890 0.32931 0.33059 0.33138 0.33197 Eigenvalues --- 0.33211 0.33250 0.33265 0.33492 0.33512 Eigenvalues --- 0.33558 0.33611 0.33641 0.33731 0.33772 Eigenvalues --- 0.33912 0.34084 0.34603 0.34752 0.35699 Eigenvalues --- 0.37180 0.37906 0.76134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.79322233D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31725 -0.12537 -0.06625 -0.18772 -0.04124 RFO-DIIS coefs: 0.28540 -0.11416 -0.06791 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044250 RMS(Int)= 0.00002985 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00002983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88559 0.00002 -0.00040 0.00026 -0.00015 3.88545 R2 4.18159 -0.00001 -0.00064 0.00032 -0.00031 4.18128 R3 3.86792 -0.00006 0.00021 -0.00017 0.00004 3.86796 R4 3.88632 -0.00007 -0.00054 -0.00003 -0.00058 3.88574 R5 4.18940 0.00000 0.00036 -0.00017 0.00020 4.18960 R6 2.81367 0.00002 0.00004 0.00003 0.00007 2.81375 R7 2.82771 -0.00003 0.00003 -0.00005 -0.00001 2.82771 R8 2.83570 0.00002 0.00006 0.00005 0.00013 2.83582 R9 2.77438 -0.00001 0.00006 -0.00007 -0.00001 2.77437 R10 2.76042 0.00000 0.00001 -0.00003 -0.00002 2.76040 R11 2.76228 -0.00004 -0.00008 -0.00009 -0.00015 2.76214 R12 4.56158 0.00007 0.00039 0.00080 0.00116 4.56274 R13 2.84499 -0.00003 0.00013 -0.00015 -0.00000 2.84499 R14 2.80779 -0.00005 0.00003 -0.00013 -0.00009 2.80769 R15 2.81707 -0.00007 -0.00004 -0.00016 -0.00020 2.81687 R16 3.90639 0.00004 0.00070 0.00015 0.00082 3.90721 R17 2.09070 -0.00001 -0.00001 -0.00001 -0.00002 2.09069 R18 2.08013 0.00000 -0.00001 0.00002 0.00001 2.08013 R19 2.06988 0.00001 -0.00001 0.00001 -0.00000 2.06988 R20 2.90350 0.00000 0.00005 0.00000 0.00005 2.90355 R21 2.08721 0.00000 0.00001 -0.00002 -0.00000 2.08720 R22 2.09583 -0.00000 0.00002 -0.00001 0.00001 2.09584 R23 2.08158 0.00000 0.00002 -0.00001 0.00002 2.08160 R24 2.09281 0.00000 0.00005 -0.00001 0.00004 2.09285 R25 2.10213 -0.00000 0.00004 -0.00002 0.00002 2.10215 R26 2.08206 0.00000 -0.00002 0.00000 -0.00001 2.08205 R27 2.08360 0.00002 -0.00004 0.00004 0.00000 2.08360 R28 2.89192 -0.00000 -0.00009 0.00002 -0.00006 2.89186 R29 2.08794 0.00000 0.00002 0.00001 0.00002 2.08797 R30 2.10512 0.00000 0.00000 0.00001 0.00001 2.10513 R31 2.07723 0.00001 -0.00005 0.00004 -0.00001 2.07721 R32 2.08430 0.00000 0.00001 -0.00001 0.00001 2.08430 R33 2.07571 -0.00000 0.00001 -0.00001 -0.00000 2.07571 R34 2.07828 0.00000 -0.00001 0.00001 0.00000 2.07828 R35 2.09059 0.00001 -0.00000 0.00003 0.00003 2.09062 R36 2.86454 -0.00001 0.00003 -0.00003 0.00002 2.86456 R37 2.08752 0.00001 -0.00005 0.00005 -0.00001 2.08752 R38 2.09606 0.00001 0.00004 0.00000 0.00004 2.09610 R39 2.07382 0.00001 -0.00000 0.00001 0.00001 2.07383 R40 2.08273 -0.00001 0.00002 -0.00004 -0.00001 2.08271 A1 1.88950 -0.00003 0.00038 -0.00028 0.00014 1.88963 A2 1.69323 0.00001 0.00004 -0.00003 -0.00004 1.69320 A3 1.69042 0.00001 0.00011 -0.00006 0.00004 1.69045 A4 1.89859 -0.00000 -0.00036 0.00013 -0.00019 1.89840 A5 1.89666 -0.00000 0.00002 0.00004 0.00004 1.89670 A6 1.86844 0.00002 0.00011 -0.00005 0.00007 1.86851 A7 1.93702 -0.00002 -0.00011 0.00000 -0.00009 1.93693 A8 1.96107 0.00001 -0.00007 0.00011 0.00005 1.96112 A9 2.01643 0.00000 -0.00006 0.00006 0.00001 2.01644 A10 1.84784 -0.00002 -0.00047 -0.00005 -0.00053 1.84731 A11 1.95462 -0.00000 0.00001 0.00009 0.00009 1.95472 A12 1.94591 -0.00000 0.00007 -0.00009 -0.00001 1.94590 A13 1.72004 0.00001 0.00058 -0.00018 0.00038 1.72042 A14 1.89506 -0.00000 -0.00009 0.00005 -0.00003 1.89502 A15 1.94216 0.00001 -0.00007 0.00012 0.00006 1.94222 A16 1.97073 0.00001 0.00023 0.00009 0.00031 1.97105 A17 1.86529 0.00001 0.00021 -0.00006 0.00015 1.86544 A18 2.03274 -0.00001 -0.00016 -0.00012 -0.00026 2.03248 A19 1.75074 -0.00001 -0.00012 -0.00010 -0.00023 1.75051 A20 1.91139 -0.00000 0.00002 -0.00004 -0.00002 1.91137 A21 1.89710 0.00000 -0.00011 0.00006 -0.00005 1.89705 A22 1.92450 -0.00001 -0.00010 0.00003 -0.00007 1.92442 A23 1.91239 0.00000 -0.00005 0.00003 -0.00001 1.91237 A24 1.91307 0.00000 0.00017 -0.00004 0.00012 1.91319 A25 1.90528 0.00000 0.00007 -0.00004 0.00003 1.90531 A26 1.96955 0.00000 0.00009 0.00007 0.00016 1.96971 A27 1.85619 -0.00000 0.00019 -0.00009 0.00009 1.85628 A28 1.91087 0.00000 -0.00005 0.00001 -0.00003 1.91084 A29 1.91026 0.00000 -0.00006 0.00005 -0.00001 1.91025 A30 1.92691 -0.00001 -0.00002 -0.00011 -0.00013 1.92678 A31 1.88712 0.00000 -0.00016 0.00007 -0.00009 1.88703 A32 1.92664 -0.00001 0.00031 -0.00000 0.00030 1.92694 A33 1.92504 0.00000 0.00019 -0.00011 0.00008 1.92511 A34 1.94124 0.00000 -0.00008 0.00001 -0.00007 1.94117 A35 1.94254 0.00001 -0.00005 0.00003 -0.00003 1.94250 A36 1.88381 -0.00000 -0.00024 0.00005 -0.00018 1.88363 A37 1.84281 -0.00000 -0.00016 0.00004 -0.00012 1.84269 A38 1.95573 -0.00000 -0.00003 0.00002 -0.00001 1.95572 A39 1.90434 -0.00000 0.00005 -0.00004 0.00001 1.90435 A40 1.90422 0.00001 -0.00004 0.00007 0.00004 1.90426 A41 1.90245 -0.00000 -0.00004 0.00002 -0.00002 1.90243 A42 1.91341 -0.00001 -0.00005 0.00001 -0.00005 1.91336 A43 1.88223 -0.00000 0.00012 -0.00008 0.00003 1.88226 A44 1.95159 -0.00000 -0.00020 -0.00002 -0.00020 1.95139 A45 1.86194 -0.00000 0.00005 -0.00006 -0.00001 1.86193 A46 1.97099 0.00000 0.00009 0.00001 0.00010 1.97108 A47 1.90221 0.00000 0.00007 0.00006 0.00011 1.90232 A48 1.89261 -0.00000 0.00004 -0.00002 0.00003 1.89264 A49 1.88220 -0.00000 -0.00005 0.00002 -0.00003 1.88217 A50 1.96499 0.00001 0.00002 -0.00003 -0.00002 1.96497 A51 1.90344 -0.00001 -0.00007 0.00001 -0.00006 1.90338 A52 1.90366 -0.00000 -0.00006 -0.00001 -0.00006 1.90360 A53 1.93468 0.00000 -0.00012 0.00005 -0.00007 1.93461 A54 1.90264 -0.00001 0.00021 -0.00004 0.00018 1.90283 A55 1.85071 0.00000 0.00001 0.00002 0.00003 1.85073 A56 1.91115 -0.00000 -0.00009 0.00002 -0.00007 1.91108 A57 1.90904 0.00000 0.00003 -0.00001 0.00002 1.90907 A58 1.91136 0.00001 -0.00001 0.00005 0.00004 1.91140 A59 1.91013 0.00000 -0.00001 0.00001 -0.00000 1.91013 A60 1.90557 -0.00000 0.00000 0.00001 0.00001 1.90558 A61 1.91654 -0.00001 0.00008 -0.00007 0.00001 1.91654 A62 1.92621 0.00000 -0.00013 -0.00000 -0.00014 1.92608 A63 1.86040 0.00000 -0.00004 0.00008 0.00004 1.86044 A64 1.92676 0.00000 0.00016 0.00002 0.00018 1.92693 A65 1.92056 -0.00000 0.00025 -0.00014 0.00010 1.92066 A66 1.93503 -0.00000 -0.00033 0.00013 -0.00019 1.93484 A67 1.89318 -0.00000 0.00011 -0.00009 0.00002 1.89320 A68 1.90977 -0.00000 0.00002 -0.00003 -0.00001 1.90976 A69 1.91300 -0.00000 -0.00007 0.00001 -0.00006 1.91294 A70 1.92118 -0.00000 0.00006 -0.00002 0.00004 1.92121 A71 1.94832 -0.00000 -0.00009 0.00004 -0.00004 1.94829 A72 1.91516 0.00000 0.00015 -0.00007 0.00007 1.91523 A73 1.85588 0.00000 -0.00007 0.00007 -0.00001 1.85588 A74 1.62346 0.00001 0.00008 -0.00001 0.00000 1.62347 A75 1.78840 -0.00002 -0.00012 -0.00024 -0.00037 1.78803 A76 1.58538 0.00000 0.00012 0.00010 0.00013 1.58551 A77 1.75873 0.00003 -0.00065 0.00019 -0.00030 1.75843 A78 3.06208 -0.00001 0.00070 -0.00009 0.00033 3.06240 A79 1.40924 -0.00003 -0.00040 -0.00016 -0.00052 1.40872 D1 0.87698 0.00001 -0.00096 0.00044 -0.00045 0.87654 D2 -0.34587 -0.00000 0.00111 -0.00046 0.00058 -0.34528 D3 1.42962 0.00003 0.00045 -0.00029 0.00024 1.42986 D4 2.83817 -0.00000 0.00005 -0.00043 -0.00026 2.83791 D5 -1.00399 -0.00002 0.00010 -0.00018 -0.00009 -1.00408 D6 0.84734 0.00000 0.00062 -0.00015 0.00048 0.84782 D7 -0.30728 0.00001 -0.00109 0.00041 -0.00065 -0.30793 D8 -2.11024 0.00003 -0.00093 0.00064 -0.00024 -2.11048 D9 2.27080 0.00002 0.00865 0.00061 0.00928 2.28008 D10 1.10231 -0.00001 0.00012 -0.00017 -0.00005 1.10226 D11 -3.09209 -0.00001 0.00001 -0.00012 -0.00010 -3.09220 D12 -1.00417 -0.00001 -0.00003 -0.00011 -0.00014 -1.00431 D13 -0.99096 0.00000 0.00018 -0.00017 -0.00000 -0.99096 D14 1.09782 0.00001 0.00007 -0.00012 -0.00006 1.09777 D15 -3.09744 0.00001 0.00002 -0.00011 -0.00009 -3.09753 D16 3.11002 -0.00000 -0.00015 0.00009 -0.00005 3.10997 D17 1.01542 -0.00001 -0.00026 0.00006 -0.00020 1.01522 D18 -1.01956 -0.00001 -0.00015 0.00002 -0.00013 -1.01969 D19 -1.12309 0.00001 -0.00006 0.00006 0.00000 -1.12308 D20 3.06550 0.00001 -0.00017 0.00002 -0.00014 3.06535 D21 1.03051 0.00001 -0.00006 -0.00002 -0.00007 1.03044 D22 -1.84946 -0.00000 -0.00015 -0.00006 -0.00020 -1.84966 D23 2.29187 0.00000 -0.00001 -0.00010 -0.00011 2.29176 D24 0.25649 -0.00000 0.00009 -0.00018 -0.00009 0.25640 D25 2.36651 -0.00000 -0.00018 -0.00008 -0.00024 2.36626 D26 0.22465 0.00000 -0.00004 -0.00012 -0.00016 0.22450 D27 -1.81072 -0.00000 0.00006 -0.00020 -0.00014 -1.81086 D28 -1.74305 0.00001 -0.00016 0.00019 0.00001 -1.74305 D29 2.38622 0.00000 -0.00044 0.00023 -0.00021 2.38601 D30 0.34760 0.00000 -0.00031 0.00025 -0.00007 0.34754 D31 2.26799 0.00000 -0.00005 -0.00012 -0.00019 2.26780 D32 0.11408 -0.00000 -0.00033 -0.00007 -0.00041 0.11367 D33 -1.92454 -0.00000 -0.00020 -0.00005 -0.00026 -1.92480 D34 0.38500 0.00000 -0.00044 0.00010 -0.00034 0.38466 D35 -1.76891 -0.00000 -0.00071 0.00015 -0.00056 -1.76947 D36 2.47565 -0.00000 -0.00059 0.00017 -0.00041 2.47524 D37 -1.23079 -0.00001 -0.00019 0.00027 0.00008 -1.23071 D38 0.87774 -0.00001 -0.00023 0.00028 0.00005 0.87779 D39 2.93015 -0.00001 -0.00008 0.00020 0.00011 2.93026 D40 1.07258 0.00000 -0.00033 0.00054 0.00022 1.07280 D41 -3.10208 0.00000 -0.00037 0.00055 0.00020 -3.10188 D42 -1.04967 0.00000 -0.00022 0.00047 0.00026 -1.04941 D43 2.98113 0.00001 0.00042 0.00032 0.00073 2.98186 D44 -1.19353 0.00001 0.00038 0.00033 0.00071 -1.19283 D45 0.85887 0.00001 0.00053 0.00025 0.00077 0.85965 D46 -1.10608 0.00001 -0.00005 0.00040 0.00034 -1.10574 D47 3.09898 0.00001 -0.00005 0.00037 0.00032 3.09930 D48 1.03428 0.00001 -0.00008 0.00038 0.00030 1.03459 D49 2.90185 -0.00000 0.00010 0.00009 0.00017 2.90202 D50 0.82373 -0.00000 0.00009 0.00006 0.00015 0.82388 D51 -1.24097 -0.00000 0.00007 0.00006 0.00013 -1.24083 D52 0.85273 -0.00001 -0.00028 0.00026 -0.00006 0.85267 D53 -1.22540 -0.00001 -0.00029 0.00023 -0.00008 -1.22547 D54 2.99309 -0.00001 -0.00031 0.00023 -0.00009 2.99300 D55 3.13315 0.00001 0.00043 -0.00005 0.00036 3.13351 D56 -1.48216 0.00001 0.00040 -0.00007 0.00022 -1.48194 D57 1.58326 0.00001 0.00040 -0.00015 0.00028 1.58354 D58 -1.01230 0.00001 0.00006 0.00001 0.00007 -1.01223 D59 0.65558 0.00001 0.00003 -0.00001 -0.00008 0.65550 D60 -2.56219 0.00001 0.00003 -0.00010 -0.00002 -2.56221 D61 1.04348 0.00001 0.00041 -0.00002 0.00037 1.04384 D62 2.71135 0.00001 0.00038 -0.00004 0.00022 2.71157 D63 -0.50642 0.00001 0.00038 -0.00013 0.00028 -0.50613 D64 -1.90747 0.00002 0.00060 0.00018 0.00076 -1.90671 D65 2.22071 0.00001 0.00078 0.00013 0.00091 2.22162 D66 0.20685 0.00001 0.00084 0.00010 0.00094 0.20779 D67 2.32747 0.00000 0.00044 0.00015 0.00057 2.32804 D68 0.17247 -0.00000 0.00063 0.00011 0.00072 0.17319 D69 -1.84139 -0.00000 0.00068 0.00008 0.00075 -1.84064 D70 0.37428 0.00001 0.00049 0.00014 0.00064 0.37492 D71 -1.78072 0.00000 0.00068 0.00009 0.00078 -1.77993 D72 2.48861 0.00000 0.00073 0.00007 0.00081 2.48942 D73 0.94974 -0.00000 0.00028 -0.00027 0.00001 0.94974 D74 3.04286 -0.00000 0.00023 -0.00026 -0.00002 3.04284 D75 -1.13922 -0.00000 0.00034 -0.00032 0.00002 -1.13920 D76 3.04645 0.00001 0.00027 -0.00013 0.00014 3.04659 D77 -1.14360 0.00001 0.00022 -0.00012 0.00011 -1.14350 D78 0.95749 0.00001 0.00033 -0.00018 0.00015 0.95765 D79 -1.29774 -0.00001 0.00017 -0.00035 -0.00018 -1.29792 D80 0.79539 -0.00001 0.00013 -0.00034 -0.00021 0.79517 D81 2.89649 -0.00001 0.00023 -0.00040 -0.00017 2.89632 D82 -1.14318 -0.00000 -0.00019 0.00019 0.00001 -1.14317 D83 3.05482 -0.00000 -0.00040 0.00032 -0.00006 3.05475 D84 1.00209 -0.00001 -0.00059 0.00037 -0.00021 1.00189 D85 3.07377 -0.00001 -0.00017 0.00010 -0.00007 3.07370 D86 0.98858 -0.00001 -0.00038 0.00023 -0.00015 0.98844 D87 -1.06414 -0.00001 -0.00057 0.00028 -0.00029 -1.06443 D88 0.94608 0.00001 -0.00002 0.00030 0.00026 0.94634 D89 -1.13911 0.00001 -0.00023 0.00043 0.00019 -1.13892 D90 3.09135 0.00001 -0.00042 0.00048 0.00005 3.09140 D91 -1.71258 0.00001 -0.00036 0.00025 -0.00014 -1.71273 D92 1.99171 -0.00000 -0.01007 0.00004 -0.01005 1.98167 D93 0.07632 -0.00001 -0.00049 -0.00001 -0.00053 0.07579 D94 0.49780 0.00001 -0.00042 0.00030 -0.00013 0.49767 D95 -2.08109 -0.00000 -0.01013 0.00010 -0.01004 -2.09112 D96 2.28670 -0.00001 -0.00055 0.00004 -0.00051 2.28619 D97 2.50218 0.00001 -0.00031 0.00011 -0.00021 2.50197 D98 -0.07671 -0.00001 -0.01003 -0.00009 -0.01012 -0.08682 D99 -1.99210 -0.00002 -0.00045 -0.00014 -0.00059 -1.99270 D100 -0.89346 -0.00000 0.00021 -0.00012 0.00009 -0.89337 D101 1.25027 -0.00000 0.00063 -0.00025 0.00038 1.25064 D102 -3.01842 -0.00000 0.00027 -0.00016 0.00010 -3.01832 D103 1.16978 -0.00000 0.00046 -0.00017 0.00030 1.17008 D104 -2.96968 -0.00000 0.00088 -0.00029 0.00059 -2.96909 D105 -0.95519 -0.00000 0.00052 -0.00021 0.00032 -0.95487 D106 -3.03815 -0.00000 0.00022 -0.00012 0.00011 -3.03803 D107 -0.89442 -0.00000 0.00064 -0.00024 0.00040 -0.89402 D108 1.12007 0.00000 0.00028 -0.00016 0.00013 1.12020 D109 -0.91147 -0.00000 0.00013 -0.00038 -0.00024 -0.91171 D110 1.22604 -0.00000 -0.00003 -0.00036 -0.00038 1.22566 D111 -3.02638 0.00000 0.00005 -0.00033 -0.00028 -3.02665 D112 1.14267 -0.00000 0.00012 -0.00042 -0.00030 1.14238 D113 -3.00300 -0.00000 -0.00004 -0.00040 -0.00044 -3.00343 D114 -0.97223 -0.00000 0.00004 -0.00037 -0.00033 -0.97257 D115 -3.09589 -0.00000 0.00013 -0.00038 -0.00025 -3.09614 D116 -0.95838 -0.00000 -0.00003 -0.00035 -0.00039 -0.95877 D117 1.07239 -0.00000 0.00004 -0.00032 -0.00029 1.07210 D118 -0.88048 -0.00000 -0.00001 -0.00012 -0.00014 -0.88062 D119 1.24020 -0.00001 -0.00014 -0.00010 -0.00024 1.23996 D120 -2.99009 -0.00000 -0.00019 -0.00004 -0.00023 -2.99032 D121 1.16790 0.00000 0.00001 -0.00012 -0.00011 1.16779 D122 -2.99461 -0.00000 -0.00012 -0.00010 -0.00021 -2.99483 D123 -0.94172 0.00000 -0.00016 -0.00003 -0.00020 -0.94192 D124 -3.02091 -0.00001 0.00010 -0.00024 -0.00014 -3.02105 D125 -0.90024 -0.00001 -0.00003 -0.00021 -0.00024 -0.90048 D126 1.15266 -0.00000 -0.00008 -0.00015 -0.00023 1.15243 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002262 0.001800 NO RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-3.681389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.399859 -1.504327 -0.707595 2 16 0 -3.145175 -0.870032 0.175042 3 16 0 -3.223223 0.969520 -0.719104 4 16 0 -1.396960 1.642528 -0.055802 5 7 0 1.639226 1.483871 -0.329624 6 7 0 0.927294 -0.337965 1.792878 7 7 0 1.636440 -1.264789 -0.877653 8 6 0 1.413388 2.710950 -1.142217 9 6 0 1.768729 1.878370 1.107974 10 6 0 1.961344 0.673927 2.042332 11 6 0 -0.156831 -0.277372 2.770001 12 6 0 1.414583 -1.702398 1.599694 13 6 0 2.297958 -1.819740 0.355624 14 6 0 1.281549 -2.395429 -1.773872 15 6 0 2.565904 -0.383400 -1.640024 16 6 0 2.905171 0.851762 -0.829403 17 1 0 2.295113 3.374430 -1.062516 18 1 0 1.267280 2.416466 -2.192742 19 1 0 0.521654 3.240465 -0.789819 20 1 0 0.833257 2.402824 1.372094 21 1 0 2.608835 2.593539 1.221067 22 1 0 2.963878 0.232858 1.925011 23 1 0 1.918593 1.041939 3.086014 24 1 0 0.167232 -0.625575 3.775581 25 1 0 -0.514287 0.761862 2.848220 26 1 0 -0.996749 -0.897862 2.416107 27 1 0 0.523145 -2.342071 1.469422 28 1 0 1.985898 -2.087345 2.475127 29 1 0 3.258811 -1.308213 0.508506 30 1 0 2.541761 -2.882076 0.186697 31 1 0 0.673589 -3.124435 -1.221192 32 1 0 0.707421 -2.015132 -2.631346 33 1 0 2.205506 -2.888530 -2.130338 34 1 0 2.038310 -0.095006 -2.566718 35 1 0 3.485236 -0.938645 -1.917280 36 1 0 3.557088 0.611599 0.020102 37 1 0 3.463153 1.566430 -1.455970 38 28 0 0.124553 0.077912 -0.445974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.056090 0.000000 3 S 3.073224 2.046836 0.000000 4 S 3.213649 3.069609 2.056245 0.000000 5 N 4.278812 5.355935 4.905065 3.052635 0.000000 6 N 3.609488 4.414237 5.024576 3.569612 2.886339 7 N 3.050477 4.912010 5.351038 4.281291 2.802763 8 C 5.086435 5.944669 4.970891 3.196855 1.488970 9 C 4.977839 5.707059 5.392940 3.381062 1.496359 10 C 4.858454 5.652178 5.881551 4.076587 2.527042 11 C 3.891556 4.001907 4.809507 3.634432 3.991927 12 C 3.644708 4.849109 5.833113 4.672683 3.731628 13 C 3.860541 5.528314 6.278412 5.080255 3.437636 14 C 3.020092 5.071586 5.720873 5.141135 4.154847 15 C 4.225302 6.012295 6.016018 4.724239 2.462231 16 C 4.909102 6.370257 6.130518 4.442083 1.500652 17 H 6.130339 7.010259 6.029391 4.200520 2.131087 18 H 4.969096 5.989760 4.942659 3.501952 2.116432 19 H 5.119768 5.592206 4.380216 2.602550 2.132222 20 H 4.957595 5.288898 4.783566 2.755142 2.095210 21 H 6.048295 6.796994 6.357248 4.310593 2.139193 22 H 5.384295 6.449751 6.768622 4.992765 2.898813 23 H 5.646863 6.145822 6.397065 4.607017 3.455421 24 H 4.829788 4.898539 5.851642 4.719162 4.844506 25 H 4.308558 4.090297 4.484112 3.160384 3.906100 26 H 3.207462 3.104655 4.274792 3.567083 4.489996 27 H 3.023105 4.159194 5.458164 4.678690 4.372647 28 H 4.683266 5.753274 6.832458 5.635715 4.554163 29 H 4.818773 6.427615 6.979388 5.540895 3.334854 30 H 4.270167 6.032388 6.992161 6.003697 4.488057 31 H 2.680992 4.649168 5.674302 5.326278 4.792060 32 H 2.898683 4.901995 5.292899 4.943715 4.290595 33 H 4.115686 6.165947 6.807880 6.149142 4.762472 34 H 4.154940 5.914932 5.677202 4.596172 2.767076 35 H 5.064335 6.953047 7.076732 5.827812 3.434674 36 H 5.438567 6.865826 6.829872 5.060748 2.135734 37 H 5.799870 7.229560 6.753287 5.058355 2.145269 38 Ni 2.212636 3.460546 3.475223 2.217039 2.069902 6 7 8 9 10 6 N 0.000000 7 N 2.914383 0.000000 8 C 4.259924 3.990771 0.000000 9 C 2.467640 3.720170 2.425452 0.000000 10 C 1.468132 3.520014 3.819825 1.536491 0.000000 11 C 1.460743 4.182846 5.167311 3.334267 2.433339 12 C 1.461659 2.525464 5.195740 3.631681 2.478265 13 C 2.477917 1.505506 4.853158 3.810791 3.029302 14 C 4.132839 1.485766 5.146987 5.177619 4.944338 15 C 3.804197 1.490623 3.339327 3.647270 3.878553 16 C 3.493395 2.468157 2.404131 2.469586 3.028085 17 H 4.879148 4.689390 1.106344 2.688179 4.128462 18 H 4.856711 3.926497 1.100760 3.381675 4.631848 19 H 4.431708 4.641959 1.095336 2.648041 4.084226 20 H 2.774496 4.376969 2.598702 1.104499 2.170457 21 H 3.427574 4.498542 2.651035 1.109070 2.186008 22 H 2.119192 3.443830 4.237080 2.191721 1.101536 23 H 2.135184 4.594700 4.573704 2.152840 1.107490 24 H 2.142785 4.921358 6.072070 3.993827 2.812774 25 H 2.097981 4.755531 4.841329 3.080131 2.604983 26 H 2.098533 4.232869 5.611947 4.131167 3.370541 27 H 2.069880 2.812246 5.757275 4.415229 3.390116 28 H 2.155560 3.469849 6.036272 4.200377 2.795092 29 H 2.833189 2.134341 4.720609 3.568475 2.822219 30 H 3.414502 2.137303 5.858428 4.910008 4.052829 31 H 4.112590 2.122118 5.882623 5.626047 5.170731 32 H 4.736558 2.121680 5.005172 5.501658 5.535939 33 H 4.850859 2.128283 5.740907 5.779341 5.491984 34 H 4.505492 2.093521 3.208289 4.179742 4.673384 35 H 4.546334 2.145982 4.267648 4.475951 4.538850 36 H 3.310623 2.831199 3.217718 2.446713 2.576761 37 H 4.540078 3.418644 2.368523 3.089043 3.910256 38 Ni 2.414499 2.067606 3.013094 2.891318 3.149714 11 12 13 14 15 11 C 0.000000 12 C 2.422738 0.000000 13 C 3.772811 1.530304 0.000000 14 C 5.215542 3.446583 2.428839 0.000000 15 C 5.183902 3.682535 2.473353 2.390762 0.000000 16 C 4.858654 3.827023 2.984949 3.751323 1.515861 17 H 5.834028 5.799731 5.384285 5.901238 3.811578 18 H 5.823545 5.600831 5.049941 4.830113 3.135470 19 H 5.050529 5.562283 5.483883 5.771404 4.246670 20 H 3.180860 4.152420 4.583515 5.755111 4.453983 21 H 4.276709 4.474894 4.508067 5.968346 4.129146 22 H 3.273098 2.500273 2.668255 4.839407 3.639729 23 H 2.479482 3.161417 3.973431 5.986636 4.978558 24 H 1.112409 2.729454 4.202634 5.930473 5.927989 25 H 1.101771 3.369263 4.559213 5.878541 5.562691 26 H 1.102593 2.669893 3.993813 4.998926 5.423040 27 H 2.533151 1.104904 2.159476 3.331212 4.204510 28 H 2.820327 1.113988 2.159001 4.317987 4.491581 29 H 4.224169 2.178819 1.099214 3.209494 2.439586 30 H 4.554157 2.158410 1.102967 2.380922 3.095299 31 H 4.972423 3.244790 2.612882 1.098416 3.357015 32 H 5.739450 4.301113 3.389686 1.099778 2.664438 33 H 6.034245 3.993195 2.707557 1.106307 2.577979 34 H 5.773428 4.509072 3.403264 2.548184 1.104667 35 H 5.972649 4.152111 2.711466 2.645567 1.109207 36 H 4.705891 3.527042 2.758513 4.175960 2.174508 37 H 5.861972 4.921276 4.013190 4.533959 2.154244 38 Ni 3.247753 3.003071 2.994550 3.036341 2.756584 16 17 18 19 20 16 C 0.000000 17 H 2.605832 0.000000 18 H 2.643800 1.803204 0.000000 19 H 3.374703 1.799297 1.789728 0.000000 20 H 3.397825 3.001395 3.591186 2.339361 0.000000 21 H 2.706664 2.433714 3.672222 2.969597 1.792166 22 H 2.823701 4.386575 4.960088 4.730800 3.090957 23 H 4.042277 4.774158 5.493523 4.669801 2.442843 24 H 5.557402 6.628356 6.788593 5.992893 3.923205 25 H 5.022519 5.478330 5.596695 4.522387 2.586036 26 H 5.368380 6.417917 6.111635 5.450620 3.915791 27 H 4.599915 6.498382 6.050525 6.022365 4.756015 28 H 4.517006 6.514716 6.526081 6.417901 4.765174 29 H 2.565260 5.032293 5.013599 5.465176 4.516735 30 H 3.886654 6.384766 5.946477 6.520731 5.679289 31 H 4.576418 6.699982 5.656674 6.381310 6.107473 32 H 4.036854 5.833470 4.488304 5.571986 5.963363 33 H 4.021412 6.353971 5.387685 6.495917 6.492190 34 H 2.160111 3.790192 2.653645 4.072220 4.817214 35 H 2.173824 4.555176 4.031374 5.245851 5.386872 36 H 1.097421 3.224574 3.660252 4.096434 3.529253 37 H 1.102124 2.188147 2.467235 3.449430 3.951437 38 Ni 2.911649 3.994807 3.134622 3.205879 3.035268 21 22 23 24 25 21 H 0.000000 22 H 2.488857 0.000000 23 H 2.522286 1.759307 0.000000 24 H 4.780132 3.461610 2.514631 0.000000 25 H 3.969454 3.637278 2.460466 1.802623 0.000000 26 H 5.159287 4.148044 3.565224 1.810294 1.781622 27 H 5.363957 3.577010 4.001521 2.896792 3.551303 28 H 4.885836 2.577289 3.189065 2.671236 3.808951 29 H 4.019189 2.113852 3.736703 4.549465 4.898545 30 H 5.572862 3.592038 4.918564 4.859041 5.449901 31 H 6.511915 5.139595 6.120517 5.609674 5.751041 32 H 6.300501 5.559267 6.595515 6.578099 6.263378 33 H 6.437987 5.173398 6.537678 6.644954 6.746012 34 H 4.679860 4.597804 5.767179 6.633792 6.047440 35 H 4.805583 4.050609 5.604466 6.596653 6.449643 36 H 2.503914 2.030769 3.502810 5.208200 4.959529 37 H 2.991879 3.668613 4.826010 6.560267 5.915523 38 Ni 3.908844 3.702343 4.077115 4.279982 3.424562 26 27 28 29 30 26 H 0.000000 27 H 2.300441 0.000000 28 H 3.211626 1.793314 0.000000 29 H 4.681573 3.078326 2.468795 0.000000 30 H 4.629085 2.451897 2.485456 1.759195 0.000000 31 H 4.580131 2.806088 4.057153 3.601929 2.351799 32 H 5.443277 4.117905 5.264578 4.107067 3.472429 33 H 5.906552 4.010889 4.679790 3.251208 2.341316 34 H 5.889372 4.861631 5.421472 3.523989 3.950003 35 H 6.234428 4.713103 4.781293 2.464201 3.015591 36 H 5.362532 4.475434 3.972416 2.003294 3.642034 37 H 6.399721 5.698942 5.566496 3.487763 4.830789 38 Ni 3.225052 3.111902 4.084823 3.557520 3.873590 31 32 33 34 35 31 H 0.000000 32 H 1.794500 0.000000 33 H 1.796933 1.805019 0.000000 34 H 3.584738 2.337163 2.832342 0.000000 35 H 3.628715 3.063490 2.342041 1.796411 0.000000 36 H 4.879890 4.695796 4.324589 3.081820 2.482311 37 H 5.462691 4.669385 4.677939 2.454446 2.547292 38 Ni 3.340274 3.081625 3.995901 2.861803 3.806877 36 37 38 36 H 0.000000 37 H 1.760487 0.000000 38 Ni 3.504903 3.792364 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.486584 -1.563101 -0.498599 2 16 0 -3.195821 -0.896828 0.429891 3 16 0 -3.341151 0.886596 -0.564000 4 16 0 -1.494280 1.616234 -0.030297 5 7 0 1.527112 1.473782 -0.441973 6 7 0 0.942147 -0.228699 1.814201 7 7 0 1.534602 -1.302012 -0.829778 8 6 0 1.246237 2.649005 -1.312026 9 6 0 1.720187 1.952689 0.962470 10 6 0 1.973421 0.806806 1.954252 11 6 0 -0.094554 -0.122677 2.837813 12 6 0 1.437714 -1.596877 1.676542 13 6 0 2.261860 -1.777206 0.399790 14 6 0 1.152189 -2.486600 -1.640957 15 6 0 2.414605 -0.456817 -1.686048 16 6 0 2.775915 0.826960 -0.965490 17 1 0 2.121866 3.325221 -1.313736 18 1 0 1.053821 2.292310 -2.335460 19 1 0 0.365474 3.188757 -0.947768 20 1 0 0.791572 2.481787 1.241123 21 1 0 2.555163 2.682012 0.993102 22 1 0 2.974951 0.370202 1.813906 23 1 0 1.975907 1.234518 2.975815 24 1 0 0.281992 -0.408292 3.844834 25 1 0 -0.461639 0.915538 2.873271 26 1 0 -0.942156 -0.771512 2.561596 27 1 0 0.549642 -2.252376 1.626924 28 1 0 2.055449 -1.924157 2.543871 29 1 0 3.222051 -1.247582 0.475965 30 1 0 2.511388 -2.844960 0.280747 31 1 0 0.581202 -3.188517 -1.018218 32 1 0 0.532569 -2.162945 -2.489974 33 1 0 2.064456 -2.989900 -2.012941 34 1 0 1.839362 -0.228447 -2.601052 35 1 0 3.326880 -1.017587 -1.975239 36 1 0 3.470981 0.643546 -0.136288 37 1 0 3.293631 1.509736 -1.658647 38 28 0 0.027441 0.047608 -0.403178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4532108 0.2771462 0.2519708 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2700.5585104364 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51023 LenP2D= 106106. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.90D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000272 0.000009 -0.000149 Ang= -0.04 deg. Inv3: Mode=1 IEnd= 18228675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1522 1240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1948 1922. LinEq1: Iter= 0 NonCon= 1 RMS=3.10D-06 Max=2.26D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-06 Max=2.55D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.12D-06 Max=3.68D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-06 Max=1.34D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.35D-06 Max=9.48D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.04D-06 Max=6.83D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.79D-07 Max=4.45D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.83D-07 Max=1.91D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.68D-07 Max=1.29D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.23D-08 Max=7.29D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.43D-08 Max=3.30D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.87D-08 Max=1.47D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-08 Max=9.44D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.34D-09 Max=4.96D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.51D-09 Max=3.47D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.20D-09 Max=2.51D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.71D-09 Max=1.47D-07 NDo= 1 Linear equations converged to 1.728D-08 1.728D-07 after 16 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.82D-06 DF= 0.00D+00 DXR= 1.82D-06 DFR= 0.00D+00 which will be used. Error on total polarization charges = 0.02141 SCF Done: E(RMN15L) = -3620.52720086 a.u. after 2 cycles Convg = 0.6347D-07 18 Fock formations. S**2 = 0.0000 -V/T = 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51023 LenP2D= 106106. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000043365 -0.000056350 -0.000023258 2 16 -0.000043494 0.000073676 0.000008711 3 16 -0.000009716 -0.000047209 0.000038212 4 16 0.000045492 0.000009996 0.000039257 5 7 -0.000002295 0.000017196 0.000010233 6 7 0.000039933 -0.000036307 0.000087146 7 7 0.000118094 -0.000026103 0.000097958 8 6 0.000016686 -0.000004276 -0.000012276 9 6 -0.000004043 0.000001205 -0.000014115 10 6 0.000009035 0.000015319 -0.000001189 11 6 0.000019871 0.000005497 -0.000002155 12 6 -0.000006128 0.000018808 -0.000022861 13 6 -0.000021910 0.000012028 -0.000039272 14 6 -0.000016143 0.000030998 0.000037415 15 6 -0.000035436 -0.000015757 0.000051481 16 6 0.000007661 0.000001735 -0.000024876 17 1 -0.000004443 0.000000373 -0.000002719 18 1 -0.000004722 -0.000002508 -0.000003011 19 1 0.000003715 0.000004008 -0.000002802 20 1 -0.000005581 -0.000000955 -0.000014458 21 1 0.000001055 -0.000003624 -0.000004352 22 1 -0.000003772 -0.000002624 -0.000003519 23 1 0.000002862 0.000005092 -0.000006395 24 1 0.000002425 0.000008660 -0.000001176 25 1 -0.000003740 0.000006360 -0.000001919 26 1 -0.000010195 -0.000005316 0.000001239 27 1 -0.000000082 0.000000403 0.000000843 28 1 0.000004328 0.000002254 0.000002386 29 1 0.000001610 -0.000005857 -0.000001496 30 1 0.000001477 -0.000001960 0.000006091 31 1 -0.000004201 -0.000005620 0.000002771 32 1 -0.000003159 -0.000006190 -0.000001387 33 1 -0.000001723 -0.000006373 -0.000004616 34 1 0.000000807 0.000006342 -0.000007510 35 1 -0.000005805 -0.000009701 -0.000010795 36 1 -0.000006117 0.000002448 0.000002280 37 1 -0.000014172 0.000000038 -0.000004769 38 28 -0.000111537 0.000014292 -0.000175094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175094 RMS 0.000031419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060740 RMS 0.000009910 Search for a local minimum. Step number 19 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -1.29D-07 DEPred=-3.68D-07 R= 3.50D-01 Trust test= 3.50D-01 RLast= 2.02D-02 DXMaxT set to 9.21D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00022 0.00521 0.00614 0.00648 0.00698 Eigenvalues --- 0.00731 0.00802 0.00967 0.01327 0.01723 Eigenvalues --- 0.01958 0.02174 0.02308 0.02697 0.03066 Eigenvalues --- 0.03868 0.03921 0.04100 0.04212 0.04663 Eigenvalues --- 0.04702 0.04884 0.04912 0.05160 0.05297 Eigenvalues --- 0.05380 0.05679 0.05715 0.06007 0.06020 Eigenvalues --- 0.06060 0.06092 0.06112 0.06666 0.06802 Eigenvalues --- 0.07402 0.07467 0.07608 0.07816 0.07894 Eigenvalues --- 0.08118 0.08128 0.08237 0.08506 0.08789 Eigenvalues --- 0.09183 0.09308 0.09532 0.09625 0.09842 Eigenvalues --- 0.10144 0.11471 0.12242 0.12624 0.12963 Eigenvalues --- 0.14105 0.15387 0.15896 0.15978 0.16002 Eigenvalues --- 0.16005 0.16013 0.16041 0.16060 0.16131 Eigenvalues --- 0.16228 0.16715 0.17648 0.19439 0.22022 Eigenvalues --- 0.23083 0.26088 0.27559 0.27779 0.28406 Eigenvalues --- 0.28584 0.29041 0.30678 0.32160 0.32489 Eigenvalues --- 0.32557 0.32659 0.32697 0.32740 0.32813 Eigenvalues --- 0.32891 0.32938 0.33067 0.33161 0.33192 Eigenvalues --- 0.33221 0.33254 0.33267 0.33494 0.33520 Eigenvalues --- 0.33558 0.33615 0.33663 0.33745 0.33880 Eigenvalues --- 0.33908 0.34116 0.34647 0.34816 0.35740 Eigenvalues --- 0.36196 0.37352 0.78244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.11937394D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51251 -0.25922 -0.35263 0.23609 -0.19848 RFO-DIIS coefs: 0.03684 0.11442 -0.08953 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031933 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88545 0.00006 -0.00016 0.00027 0.00011 3.88556 R2 4.18128 0.00002 -0.00033 0.00027 -0.00005 4.18122 R3 3.86796 -0.00005 0.00007 -0.00017 -0.00010 3.86786 R4 3.88574 0.00000 -0.00051 0.00014 -0.00038 3.88536 R5 4.18960 -0.00001 0.00015 -0.00015 0.00001 4.18961 R6 2.81375 0.00000 0.00008 -0.00003 0.00004 2.81379 R7 2.82771 -0.00002 0.00001 -0.00006 -0.00004 2.82767 R8 2.83582 -0.00001 0.00012 -0.00007 0.00006 2.83588 R9 2.77437 0.00000 0.00003 -0.00006 -0.00003 2.77434 R10 2.76040 -0.00001 0.00000 -0.00005 -0.00005 2.76035 R11 2.76214 -0.00001 -0.00008 -0.00003 -0.00009 2.76204 R12 4.56274 0.00004 0.00075 0.00073 0.00146 4.56420 R13 2.84499 -0.00004 0.00004 -0.00013 -0.00008 2.84492 R14 2.80769 -0.00003 -0.00005 -0.00005 -0.00009 2.80760 R15 2.81687 -0.00002 -0.00015 -0.00001 -0.00016 2.81671 R16 3.90721 0.00001 0.00057 -0.00023 0.00033 3.90753 R17 2.09069 -0.00000 -0.00001 0.00000 -0.00001 2.09068 R18 2.08013 -0.00000 0.00001 -0.00000 0.00001 2.08014 R19 2.06988 -0.00000 -0.00001 0.00001 -0.00000 2.06988 R20 2.90355 0.00001 0.00007 0.00001 0.00007 2.90362 R21 2.08720 0.00000 -0.00000 -0.00000 -0.00000 2.08720 R22 2.09584 -0.00000 0.00001 -0.00000 0.00001 2.09584 R23 2.08160 -0.00000 0.00001 0.00000 0.00001 2.08161 R24 2.09285 -0.00000 0.00003 -0.00001 0.00002 2.09287 R25 2.10215 -0.00000 0.00001 -0.00001 0.00001 2.10216 R26 2.08205 0.00000 -0.00002 0.00002 -0.00001 2.08204 R27 2.08360 0.00002 -0.00001 0.00003 0.00002 2.08362 R28 2.89186 -0.00000 -0.00007 -0.00001 -0.00007 2.89178 R29 2.08797 0.00000 0.00003 0.00000 0.00003 2.08799 R30 2.10513 0.00000 0.00001 0.00001 0.00002 2.10515 R31 2.07721 -0.00000 -0.00003 0.00000 -0.00003 2.07719 R32 2.08430 0.00000 -0.00000 0.00001 0.00001 2.08432 R33 2.07571 0.00000 0.00000 -0.00000 0.00000 2.07571 R34 2.07828 0.00000 0.00000 0.00001 0.00001 2.07829 R35 2.09062 0.00000 0.00002 0.00001 0.00002 2.09064 R36 2.86456 0.00000 0.00005 -0.00003 0.00003 2.86459 R37 2.08752 0.00001 -0.00002 0.00002 0.00001 2.08753 R38 2.09610 0.00000 0.00004 -0.00001 0.00003 2.09613 R39 2.07383 0.00000 -0.00001 0.00000 -0.00000 2.07382 R40 2.08271 -0.00000 -0.00001 -0.00000 -0.00001 2.08270 A1 1.88963 -0.00003 0.00017 -0.00015 0.00004 1.88968 A2 1.69320 0.00002 -0.00005 0.00017 0.00010 1.69329 A3 1.69045 -0.00001 0.00003 0.00012 0.00013 1.69059 A4 1.89840 0.00001 -0.00025 0.00015 -0.00008 1.89832 A5 1.89670 0.00000 0.00009 -0.00007 0.00002 1.89672 A6 1.86851 -0.00001 0.00006 -0.00012 -0.00006 1.86845 A7 1.93693 0.00001 -0.00006 -0.00002 -0.00007 1.93686 A8 1.96112 0.00000 -0.00002 0.00011 0.00010 1.96122 A9 2.01644 0.00000 0.00003 0.00013 0.00017 2.01660 A10 1.84731 -0.00000 -0.00037 -0.00004 -0.00042 1.84689 A11 1.95472 0.00000 0.00001 0.00005 0.00005 1.95477 A12 1.94590 -0.00000 0.00009 0.00001 0.00010 1.94600 A13 1.72042 -0.00001 0.00029 -0.00032 -0.00004 1.72039 A14 1.89502 -0.00000 -0.00005 0.00002 -0.00002 1.89500 A15 1.94222 -0.00000 0.00006 0.00004 0.00010 1.94232 A16 1.97105 0.00002 0.00023 0.00007 0.00029 1.97133 A17 1.86544 0.00001 0.00015 0.00000 0.00016 1.86559 A18 2.03248 -0.00002 -0.00025 -0.00013 -0.00037 2.03211 A19 1.75051 -0.00000 -0.00015 0.00001 -0.00014 1.75037 A20 1.91137 -0.00000 0.00001 -0.00002 -0.00001 1.91136 A21 1.89705 0.00000 -0.00008 0.00005 -0.00004 1.89701 A22 1.92442 0.00000 -0.00004 -0.00000 -0.00004 1.92438 A23 1.91237 0.00000 -0.00002 0.00002 -0.00000 1.91237 A24 1.91319 -0.00001 0.00013 -0.00006 0.00007 1.91325 A25 1.90531 -0.00000 0.00002 0.00001 0.00003 1.90534 A26 1.96971 -0.00000 0.00012 0.00003 0.00015 1.96986 A27 1.85628 -0.00001 0.00013 -0.00010 0.00003 1.85631 A28 1.91084 0.00001 -0.00003 0.00001 -0.00002 1.91082 A29 1.91025 0.00001 -0.00003 0.00005 0.00002 1.91027 A30 1.92678 -0.00001 -0.00010 -0.00004 -0.00014 1.92665 A31 1.88703 0.00000 -0.00009 0.00005 -0.00004 1.88699 A32 1.92694 0.00002 0.00026 -0.00003 0.00022 1.92717 A33 1.92511 -0.00001 0.00010 -0.00005 0.00005 1.92516 A34 1.94117 -0.00000 -0.00008 0.00003 -0.00005 1.94112 A35 1.94250 -0.00001 -0.00002 0.00001 -0.00001 1.94249 A36 1.88363 -0.00000 -0.00016 -0.00000 -0.00016 1.88346 A37 1.84269 0.00000 -0.00012 0.00005 -0.00007 1.84262 A38 1.95572 0.00000 -0.00000 0.00002 0.00002 1.95574 A39 1.90435 0.00000 0.00002 0.00000 0.00002 1.90438 A40 1.90426 0.00000 -0.00003 0.00003 -0.00000 1.90426 A41 1.90243 -0.00000 -0.00001 0.00001 -0.00000 1.90243 A42 1.91336 -0.00000 -0.00002 -0.00000 -0.00003 1.91333 A43 1.88226 -0.00000 0.00005 -0.00006 -0.00001 1.88225 A44 1.95139 0.00001 -0.00013 0.00013 0.00002 1.95140 A45 1.86193 -0.00000 -0.00002 -0.00000 -0.00002 1.86191 A46 1.97108 -0.00000 0.00007 -0.00000 0.00006 1.97115 A47 1.90232 -0.00000 0.00006 -0.00005 0.00000 1.90232 A48 1.89264 -0.00000 0.00005 -0.00008 -0.00002 1.89262 A49 1.88217 0.00000 -0.00003 -0.00001 -0.00004 1.88214 A50 1.96497 -0.00000 -0.00003 0.00004 0.00002 1.96499 A51 1.90338 0.00000 -0.00001 0.00001 -0.00000 1.90338 A52 1.90360 0.00000 -0.00005 0.00001 -0.00004 1.90356 A53 1.93461 0.00000 -0.00008 0.00005 -0.00003 1.93459 A54 1.90283 -0.00000 0.00017 -0.00009 0.00008 1.90291 A55 1.85073 -0.00000 -0.00000 -0.00002 -0.00003 1.85071 A56 1.91108 0.00001 -0.00006 0.00005 -0.00001 1.91107 A57 1.90907 0.00000 0.00004 -0.00003 0.00001 1.90908 A58 1.91140 0.00001 0.00003 0.00002 0.00005 1.91145 A59 1.91013 -0.00000 -0.00002 -0.00000 -0.00002 1.91011 A60 1.90558 -0.00000 0.00001 0.00000 0.00001 1.90559 A61 1.91654 -0.00001 0.00000 -0.00004 -0.00004 1.91650 A62 1.92608 0.00001 -0.00010 0.00011 0.00001 1.92609 A63 1.86044 0.00001 0.00000 0.00002 0.00003 1.86046 A64 1.92693 -0.00001 0.00013 -0.00003 0.00010 1.92704 A65 1.92066 -0.00001 0.00010 -0.00014 -0.00005 1.92061 A66 1.93484 0.00000 -0.00015 0.00010 -0.00005 1.93479 A67 1.89320 -0.00000 0.00003 -0.00007 -0.00004 1.89315 A68 1.90976 0.00001 0.00001 -0.00003 -0.00002 1.90975 A69 1.91294 -0.00000 -0.00003 -0.00004 -0.00007 1.91288 A70 1.92121 -0.00001 0.00004 -0.00008 -0.00004 1.92117 A71 1.94829 -0.00001 -0.00008 0.00009 0.00001 1.94830 A72 1.91523 0.00001 0.00009 -0.00001 0.00008 1.91531 A73 1.85588 0.00001 -0.00003 0.00007 0.00003 1.85591 A74 1.62347 0.00001 0.00003 0.00009 0.00008 1.62355 A75 1.78803 -0.00001 -0.00004 -0.00001 -0.00005 1.78797 A76 1.58551 -0.00000 0.00021 -0.00004 0.00013 1.58564 A77 1.75843 0.00002 -0.00073 0.00001 -0.00063 1.75780 A78 3.06240 -0.00000 0.00052 -0.00005 0.00033 3.06273 A79 1.40872 -0.00002 -0.00037 -0.00001 -0.00035 1.40837 D1 0.87654 0.00001 -0.00055 -0.00003 -0.00054 0.87600 D2 -0.34528 -0.00000 0.00075 -0.00018 0.00053 -0.34476 D3 1.42986 0.00002 -0.00000 -0.00015 -0.00011 1.42975 D4 2.83791 -0.00000 -0.00034 -0.00016 -0.00044 2.83748 D5 -1.00408 -0.00000 -0.00011 0.00025 0.00014 -1.00394 D6 0.84782 -0.00000 0.00062 -0.00045 0.00018 0.84800 D7 -0.30793 0.00001 -0.00083 0.00042 -0.00039 -0.30832 D8 -2.11048 0.00002 -0.00073 0.00041 -0.00029 -2.11078 D9 2.28008 0.00002 0.01088 0.00056 0.01145 2.29153 D10 1.10226 -0.00000 -0.00015 0.00004 -0.00010 1.10216 D11 -3.09220 0.00000 -0.00022 0.00008 -0.00013 -3.09233 D12 -1.00431 0.00001 -0.00028 0.00012 -0.00015 -1.00446 D13 -0.99096 -0.00000 -0.00016 0.00017 0.00000 -0.99096 D14 1.09777 -0.00000 -0.00024 0.00021 -0.00003 1.09774 D15 -3.09753 0.00000 -0.00030 0.00025 -0.00005 -3.09758 D16 3.10997 0.00002 -0.00013 0.00027 0.00014 3.11011 D17 1.01522 0.00001 -0.00025 0.00026 0.00001 1.01523 D18 -1.01969 0.00001 -0.00019 0.00025 0.00006 -1.01963 D19 -1.12308 0.00001 -0.00003 0.00007 0.00004 -1.12304 D20 3.06535 0.00000 -0.00015 0.00006 -0.00009 3.06527 D21 1.03044 -0.00000 -0.00009 0.00005 -0.00004 1.03040 D22 -1.84966 -0.00001 -0.00008 -0.00023 -0.00031 -1.84997 D23 2.29176 -0.00001 0.00003 -0.00030 -0.00027 2.29149 D24 0.25640 -0.00000 0.00006 -0.00031 -0.00024 0.25616 D25 2.36626 -0.00002 -0.00019 -0.00007 -0.00026 2.36600 D26 0.22450 -0.00001 -0.00009 -0.00013 -0.00022 0.22428 D27 -1.81086 -0.00001 -0.00005 -0.00014 -0.00019 -1.81105 D28 -1.74305 -0.00000 -0.00015 0.00017 0.00001 -1.74304 D29 2.38601 0.00000 -0.00037 0.00021 -0.00017 2.38584 D30 0.34754 0.00000 -0.00024 0.00016 -0.00008 0.34745 D31 2.26780 -0.00001 -0.00017 -0.00013 -0.00031 2.26749 D32 0.11367 -0.00001 -0.00039 -0.00009 -0.00049 0.11318 D33 -1.92480 -0.00001 -0.00026 -0.00014 -0.00040 -1.92521 D34 0.38466 -0.00000 -0.00031 0.00022 -0.00009 0.38457 D35 -1.76947 -0.00000 -0.00053 0.00026 -0.00027 -1.76974 D36 2.47524 0.00000 -0.00040 0.00021 -0.00018 2.47506 D37 -1.23071 -0.00000 -0.00026 0.00008 -0.00018 -1.23089 D38 0.87779 -0.00000 -0.00025 0.00010 -0.00015 0.87763 D39 2.93026 -0.00000 -0.00020 0.00005 -0.00015 2.93011 D40 1.07280 0.00001 -0.00023 0.00041 0.00019 1.07299 D41 -3.10188 0.00001 -0.00022 0.00043 0.00021 -3.10167 D42 -1.04941 0.00001 -0.00017 0.00038 0.00021 -1.04920 D43 2.98186 -0.00000 0.00018 0.00005 0.00023 2.98209 D44 -1.19283 -0.00000 0.00018 0.00007 0.00025 -1.19257 D45 0.85965 -0.00000 0.00023 0.00002 0.00025 0.85990 D46 -1.10574 0.00000 0.00021 0.00029 0.00049 -1.10526 D47 3.09930 0.00001 0.00021 0.00027 0.00049 3.09978 D48 1.03459 0.00000 0.00023 0.00028 0.00051 1.03510 D49 2.90202 -0.00001 0.00020 -0.00004 0.00014 2.90217 D50 0.82388 -0.00000 0.00021 -0.00006 0.00014 0.82402 D51 -1.24083 -0.00001 0.00022 -0.00005 0.00017 -1.24066 D52 0.85267 0.00000 -0.00005 0.00010 0.00003 0.85270 D53 -1.22547 0.00000 -0.00004 0.00008 0.00003 -1.22544 D54 2.99300 0.00000 -0.00003 0.00009 0.00006 2.99306 D55 3.13351 -0.00001 0.00036 -0.00020 0.00016 3.13367 D56 -1.48194 0.00000 0.00024 -0.00011 0.00008 -1.48186 D57 1.58354 0.00000 0.00023 -0.00016 0.00009 1.58363 D58 -1.01223 -0.00000 0.00014 -0.00008 0.00006 -1.01217 D59 0.65550 0.00001 0.00002 0.00001 -0.00002 0.65548 D60 -2.56221 0.00000 0.00001 -0.00004 -0.00001 -2.56221 D61 1.04384 -0.00000 0.00034 -0.00019 0.00013 1.04397 D62 2.71157 0.00000 0.00021 -0.00010 0.00005 2.71163 D63 -0.50613 0.00000 0.00021 -0.00015 0.00007 -0.50607 D64 -1.90671 0.00001 0.00061 -0.00014 0.00046 -1.90625 D65 2.22162 0.00001 0.00073 -0.00024 0.00049 2.22211 D66 0.20779 0.00001 0.00077 -0.00022 0.00054 0.20833 D67 2.32804 -0.00000 0.00041 -0.00018 0.00023 2.32827 D68 0.17319 -0.00001 0.00054 -0.00028 0.00025 0.17344 D69 -1.84064 -0.00000 0.00057 -0.00026 0.00031 -1.84034 D70 0.37492 -0.00001 0.00042 -0.00026 0.00017 0.37509 D71 -1.77993 -0.00001 0.00054 -0.00036 0.00019 -1.77974 D72 2.48942 -0.00001 0.00058 -0.00034 0.00025 2.48967 D73 0.94974 0.00000 0.00009 -0.00010 -0.00001 0.94973 D74 3.04284 0.00000 0.00006 -0.00009 -0.00003 3.04280 D75 -1.13920 -0.00000 0.00010 -0.00015 -0.00005 -1.13925 D76 3.04659 0.00000 0.00023 -0.00004 0.00018 3.04678 D77 -1.14350 0.00000 0.00019 -0.00003 0.00016 -1.14334 D78 0.95765 0.00000 0.00024 -0.00009 0.00015 0.95779 D79 -1.29792 -0.00000 0.00002 -0.00010 -0.00008 -1.29800 D80 0.79517 -0.00000 -0.00001 -0.00009 -0.00010 0.79507 D81 2.89632 -0.00001 0.00003 -0.00015 -0.00012 2.89620 D82 -1.14317 -0.00000 -0.00002 -0.00012 -0.00014 -1.14331 D83 3.05475 -0.00000 -0.00009 -0.00002 -0.00011 3.05465 D84 1.00189 0.00000 -0.00020 0.00007 -0.00012 1.00176 D85 3.07370 -0.00001 -0.00010 -0.00016 -0.00026 3.07344 D86 0.98844 -0.00001 -0.00016 -0.00007 -0.00023 0.98821 D87 -1.06443 -0.00000 -0.00027 0.00002 -0.00025 -1.06468 D88 0.94634 0.00001 0.00019 -0.00002 0.00016 0.94650 D89 -1.13892 0.00001 0.00012 0.00008 0.00019 -1.13873 D90 3.09140 0.00002 0.00002 0.00016 0.00017 3.09157 D91 -1.71273 0.00001 -0.00029 0.00024 -0.00007 -1.71279 D92 1.98167 0.00000 -0.01197 0.00009 -0.01189 1.96978 D93 0.07579 0.00000 -0.00036 0.00024 -0.00013 0.07566 D94 0.49767 0.00001 -0.00037 0.00021 -0.00017 0.49750 D95 -2.09112 -0.00000 -0.01205 0.00006 -0.01199 -2.10311 D96 2.28619 -0.00000 -0.00043 0.00020 -0.00023 2.28596 D97 2.50197 0.00001 -0.00038 0.00016 -0.00023 2.50174 D98 -0.08682 0.00000 -0.01206 0.00001 -0.01205 -0.09887 D99 -1.99270 0.00000 -0.00045 0.00016 -0.00029 -1.99299 D100 -0.89337 0.00000 0.00015 -0.00023 -0.00007 -0.89344 D101 1.25064 -0.00000 0.00045 -0.00031 0.00014 1.25079 D102 -3.01832 -0.00000 0.00020 -0.00024 -0.00004 -3.01836 D103 1.17008 0.00000 0.00036 -0.00030 0.00007 1.17015 D104 -2.96909 -0.00001 0.00066 -0.00038 0.00028 -2.96881 D105 -0.95487 -0.00001 0.00041 -0.00031 0.00010 -0.95477 D106 -3.03803 0.00001 0.00017 -0.00022 -0.00005 -3.03808 D107 -0.89402 0.00000 0.00047 -0.00030 0.00016 -0.89386 D108 1.12020 0.00000 0.00022 -0.00024 -0.00002 1.12018 D109 -0.91171 -0.00000 -0.00012 -0.00008 -0.00019 -0.91190 D110 1.22566 0.00000 -0.00021 0.00000 -0.00020 1.22546 D111 -3.02665 -0.00000 -0.00015 -0.00005 -0.00020 -3.02685 D112 1.14238 0.00000 -0.00018 -0.00003 -0.00020 1.14217 D113 -3.00343 0.00000 -0.00026 0.00005 -0.00022 -3.00365 D114 -0.97257 -0.00000 -0.00021 -0.00000 -0.00022 -0.97278 D115 -3.09614 -0.00000 -0.00016 -0.00011 -0.00026 -3.09640 D116 -0.95877 0.00000 -0.00024 -0.00003 -0.00028 -0.95904 D117 1.07210 -0.00000 -0.00019 -0.00008 -0.00027 1.07183 D118 -0.88062 -0.00001 -0.00010 0.00014 0.00004 -0.88058 D119 1.23996 -0.00001 -0.00018 0.00013 -0.00005 1.23990 D120 -2.99032 -0.00000 -0.00021 0.00026 0.00005 -2.99027 D121 1.16779 0.00000 -0.00010 0.00015 0.00005 1.16784 D122 -2.99483 -0.00000 -0.00018 0.00014 -0.00004 -2.99487 D123 -0.94192 0.00001 -0.00021 0.00027 0.00006 -0.94186 D124 -3.02105 -0.00000 -0.00009 0.00003 -0.00007 -3.02112 D125 -0.90048 -0.00001 -0.00017 0.00001 -0.00016 -0.90064 D126 1.15243 0.00000 -0.00021 0.00015 -0.00006 1.15237 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001670 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-2.408432D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0561 -DE/DX = 0.0001 ! ! R2 R(1,38) 2.2126 -DE/DX = 0.0 ! ! R3 R(2,3) 2.0468 -DE/DX = 0.0 ! ! R4 R(3,4) 2.0562 -DE/DX = 0.0 ! ! R5 R(4,38) 2.217 -DE/DX = 0.0 ! ! R6 R(5,8) 1.489 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4964 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5007 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4681 -DE/DX = 0.0 ! ! R10 R(6,11) 1.4607 -DE/DX = 0.0 ! ! R11 R(6,12) 1.4617 -DE/DX = 0.0 ! ! R12 R(6,38) 2.4145 -DE/DX = 0.0 ! ! R13 R(7,13) 1.5055 -DE/DX = 0.0 ! ! R14 R(7,14) 1.4858 -DE/DX = 0.0 ! ! R15 R(7,15) 1.4906 -DE/DX = 0.0 ! ! R16 R(7,38) 2.0676 -DE/DX = 0.0 ! ! R17 R(8,17) 1.1063 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1008 -DE/DX = 0.0 ! ! R19 R(8,19) 1.0953 -DE/DX = 0.0 ! ! R20 R(9,10) 1.5365 -DE/DX = 0.0 ! ! R21 R(9,20) 1.1045 -DE/DX = 0.0 ! ! R22 R(9,21) 1.1091 -DE/DX = 0.0 ! ! R23 R(10,22) 1.1015 -DE/DX = 0.0 ! ! R24 R(10,23) 1.1075 -DE/DX = 0.0 ! ! R25 R(11,24) 1.1124 -DE/DX = 0.0 ! ! R26 R(11,25) 1.1018 -DE/DX = 0.0 ! ! R27 R(11,26) 1.1026 -DE/DX = 0.0 ! ! R28 R(12,13) 1.5303 -DE/DX = 0.0 ! ! R29 R(12,27) 1.1049 -DE/DX = 0.0 ! ! R30 R(12,28) 1.114 -DE/DX = 0.0 ! ! R31 R(13,29) 1.0992 -DE/DX = 0.0 ! ! R32 R(13,30) 1.103 -DE/DX = 0.0 ! ! R33 R(14,31) 1.0984 -DE/DX = 0.0 ! ! R34 R(14,32) 1.0998 -DE/DX = 0.0 ! ! R35 R(14,33) 1.1063 -DE/DX = 0.0 ! ! R36 R(15,16) 1.5159 -DE/DX = 0.0 ! ! R37 R(15,34) 1.1047 -DE/DX = 0.0 ! ! R38 R(15,35) 1.1092 -DE/DX = 0.0 ! ! R39 R(16,36) 1.0974 -DE/DX = 0.0 ! ! R40 R(16,37) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,38) 108.268 -DE/DX = 0.0 ! ! A2 A(1,2,3) 97.013 -DE/DX = 0.0 ! ! A3 A(2,3,4) 96.8558 -DE/DX = 0.0 ! ! A4 A(3,4,38) 108.7701 -DE/DX = 0.0 ! ! A5 A(8,5,9) 108.6732 -DE/DX = 0.0 ! ! A6 A(8,5,16) 107.0576 -DE/DX = 0.0 ! ! A7 A(9,5,16) 110.9777 -DE/DX = 0.0 ! ! A8 A(10,6,11) 112.3639 -DE/DX = 0.0 ! ! A9 A(10,6,12) 115.5335 -DE/DX = 0.0 ! ! A10 A(10,6,38) 105.843 -DE/DX = 0.0 ! ! A11 A(11,6,12) 111.997 -DE/DX = 0.0 ! ! A12 A(11,6,38) 111.4918 -DE/DX = 0.0 ! ! A13 A(12,6,38) 98.573 -DE/DX = 0.0 ! ! A14 A(13,7,14) 108.5769 -DE/DX = 0.0 ! ! A15 A(13,7,15) 111.2807 -DE/DX = 0.0 ! ! A16 A(13,7,38) 112.9326 -DE/DX = 0.0 ! ! A17 A(14,7,15) 106.8816 -DE/DX = 0.0 ! ! A18 A(14,7,38) 116.4526 -DE/DX = 0.0 ! ! A19 A(15,7,38) 100.2967 -DE/DX = 0.0 ! ! A20 A(5,8,17) 109.5135 -DE/DX = 0.0 ! ! A21 A(5,8,18) 108.6929 -DE/DX = 0.0 ! ! A22 A(5,8,19) 110.2612 -DE/DX = 0.0 ! ! A23 A(17,8,18) 109.571 -DE/DX = 0.0 ! ! A24 A(17,8,19) 109.6176 -DE/DX = 0.0 ! ! A25 A(18,8,19) 109.1664 -DE/DX = 0.0 ! ! A26 A(5,9,10) 112.856 -DE/DX = 0.0 ! ! A27 A(5,9,20) 106.3572 -DE/DX = 0.0 ! ! A28 A(5,9,21) 109.483 -DE/DX = 0.0 ! ! A29 A(10,9,20) 109.4495 -DE/DX = 0.0 ! ! A30 A(10,9,21) 110.3964 -DE/DX = 0.0 ! ! A31 A(20,9,21) 108.1189 -DE/DX = 0.0 ! ! A32 A(6,10,9) 110.4058 -DE/DX = 0.0 ! ! A33 A(6,10,22) 110.301 -DE/DX = 0.0 ! ! A34 A(6,10,23) 111.2209 -DE/DX = 0.0 ! ! A35 A(9,10,22) 111.2972 -DE/DX = 0.0 ! ! A36 A(9,10,23) 107.9239 -DE/DX = 0.0 ! ! A37 A(22,10,23) 105.5784 -DE/DX = 0.0 ! ! A38 A(6,11,24) 112.0547 -DE/DX = 0.0 ! ! A39 A(6,11,25) 109.1113 -DE/DX = 0.0 ! ! A40 A(6,11,26) 109.1061 -DE/DX = 0.0 ! ! A41 A(24,11,25) 109.0012 -DE/DX = 0.0 ! ! A42 A(24,11,26) 109.6276 -DE/DX = 0.0 ! ! A43 A(25,11,26) 107.8457 -DE/DX = 0.0 ! ! A44 A(6,12,13) 111.8063 -DE/DX = 0.0 ! ! A45 A(6,12,27) 106.6809 -DE/DX = 0.0 ! ! A46 A(6,12,28) 112.9348 -DE/DX = 0.0 ! ! A47 A(13,12,27) 108.9951 -DE/DX = 0.0 ! ! A48 A(13,12,28) 108.4405 -DE/DX = 0.0 ! ! A49 A(27,12,28) 107.8406 -DE/DX = 0.0 ! ! A50 A(7,13,12) 112.5845 -DE/DX = 0.0 ! ! A51 A(7,13,29) 109.0557 -DE/DX = 0.0 ! ! A52 A(7,13,30) 109.0685 -DE/DX = 0.0 ! ! A53 A(12,13,29) 110.8451 -DE/DX = 0.0 ! ! A54 A(12,13,30) 109.0239 -DE/DX = 0.0 ! ! A55 A(29,13,30) 106.0393 -DE/DX = 0.0 ! ! A56 A(7,14,31) 109.4967 -DE/DX = 0.0 ! ! A57 A(7,14,32) 109.3815 -DE/DX = 0.0 ! ! A58 A(7,14,33) 109.5149 -DE/DX = 0.0 ! ! A59 A(31,14,32) 109.4425 -DE/DX = 0.0 ! ! A60 A(31,14,33) 109.1817 -DE/DX = 0.0 ! ! A61 A(32,14,33) 109.8098 -DE/DX = 0.0 ! ! A62 A(7,15,16) 110.3561 -DE/DX = 0.0 ! ! A63 A(7,15,34) 106.5951 -DE/DX = 0.0 ! ! A64 A(7,15,35) 110.4051 -DE/DX = 0.0 ! ! A65 A(16,15,34) 110.0458 -DE/DX = 0.0 ! ! A66 A(16,15,35) 110.858 -DE/DX = 0.0 ! ! A67 A(34,15,35) 108.4722 -DE/DX = 0.0 ! ! A68 A(5,16,15) 109.4214 -DE/DX = 0.0 ! ! A69 A(5,16,36) 109.6036 -DE/DX = 0.0 ! ! A70 A(5,16,37) 110.0775 -DE/DX = 0.0 ! ! A71 A(15,16,36) 111.6286 -DE/DX = 0.0 ! ! A72 A(15,16,37) 109.7348 -DE/DX = 0.0 ! ! A73 A(36,16,37) 106.3339 -DE/DX = 0.0 ! ! A74 A(1,38,4) 93.0178 -DE/DX = 0.0 ! ! A75 A(1,38,6) 102.4463 -DE/DX = 0.0 ! ! A76 A(1,38,7) 90.8433 -DE/DX = 0.0 ! ! A77 A(4,38,6) 100.7507 -DE/DX = 0.0 ! ! A78 A(4,38,7) 175.4627 -DE/DX = 0.0 ! ! A79 A(6,38,7) 80.7137 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) 50.222 -DE/DX = 0.0 ! ! D2 D(2,1,38,4) -19.7833 -DE/DX = 0.0 ! ! D3 D(2,1,38,6) 81.9248 -DE/DX = 0.0 ! ! D4 D(2,1,38,7) 162.6005 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -57.5295 -DE/DX = 0.0 ! ! D6 D(2,3,4,38) 48.5765 -DE/DX = 0.0 ! ! D7 D(3,4,38,1) -17.6429 -DE/DX = 0.0 ! ! D8 D(3,4,38,6) -120.9217 -DE/DX = 0.0 ! ! D9 D(3,4,38,7) 130.6388 -DE/DX = 0.0 ! ! D10 D(9,5,8,17) 63.155 -DE/DX = 0.0 ! ! D11 D(9,5,8,18) -177.17 -DE/DX = 0.0 ! ! D12 D(9,5,8,19) -57.5429 -DE/DX = 0.0 ! ! D13 D(16,5,8,17) -56.7777 -DE/DX = 0.0 ! ! D14 D(16,5,8,18) 62.8974 -DE/DX = 0.0 ! ! D15 D(16,5,8,19) -177.4756 -DE/DX = 0.0 ! ! D16 D(8,5,9,10) 178.1882 -DE/DX = 0.0 ! ! D17 D(8,5,9,20) 58.1679 -DE/DX = 0.0 ! ! D18 D(8,5,9,21) -58.4239 -DE/DX = 0.0 ! ! D19 D(16,5,9,10) -64.3479 -DE/DX = 0.0 ! ! D20 D(16,5,9,20) 175.6318 -DE/DX = 0.0 ! ! D21 D(16,5,9,21) 59.04 -DE/DX = 0.0 ! ! D22 D(8,5,16,15) -105.978 -DE/DX = 0.0 ! ! D23 D(8,5,16,36) 131.3081 -DE/DX = 0.0 ! ! D24 D(8,5,16,37) 14.6907 -DE/DX = 0.0 ! ! D25 D(9,5,16,15) 135.5768 -DE/DX = 0.0 ! ! D26 D(9,5,16,36) 12.8629 -DE/DX = 0.0 ! ! D27 D(9,5,16,37) -103.7545 -DE/DX = 0.0 ! ! D28 D(11,6,10,9) -99.8691 -DE/DX = 0.0 ! ! D29 D(11,6,10,22) 136.7083 -DE/DX = 0.0 ! ! D30 D(11,6,10,23) 19.9124 -DE/DX = 0.0 ! ! D31 D(12,6,10,9) 129.9354 -DE/DX = 0.0 ! ! D32 D(12,6,10,22) 6.5128 -DE/DX = 0.0 ! ! D33 D(12,6,10,23) -110.2831 -DE/DX = 0.0 ! ! D34 D(38,6,10,9) 22.0394 -DE/DX = 0.0 ! ! D35 D(38,6,10,22) -101.3831 -DE/DX = 0.0 ! ! D36 D(38,6,10,23) 141.821 -DE/DX = 0.0 ! ! D37 D(10,6,11,24) -70.5146 -DE/DX = 0.0 ! ! D38 D(10,6,11,25) 50.2935 -DE/DX = 0.0 ! ! D39 D(10,6,11,26) 167.8916 -DE/DX = 0.0 ! ! D40 D(12,6,11,24) 61.4671 -DE/DX = 0.0 ! ! D41 D(12,6,11,25) -177.7247 -DE/DX = 0.0 ! ! D42 D(12,6,11,26) -60.1267 -DE/DX = 0.0 ! ! D43 D(38,6,11,24) 170.848 -DE/DX = 0.0 ! ! D44 D(38,6,11,25) -68.3439 -DE/DX = 0.0 ! ! D45 D(38,6,11,26) 49.2542 -DE/DX = 0.0 ! ! D46 D(10,6,12,13) -63.3543 -DE/DX = 0.0 ! ! D47 D(10,6,12,27) 177.5766 -DE/DX = 0.0 ! ! D48 D(10,6,12,28) 59.2775 -DE/DX = 0.0 ! ! D49 D(11,6,12,13) 166.2737 -DE/DX = 0.0 ! ! D50 D(11,6,12,27) 47.2046 -DE/DX = 0.0 ! ! D51 D(11,6,12,28) -71.0945 -DE/DX = 0.0 ! ! D52 D(38,6,12,13) 48.8546 -DE/DX = 0.0 ! ! D53 D(38,6,12,27) -70.2145 -DE/DX = 0.0 ! ! D54 D(38,6,12,28) 171.4864 -DE/DX = 0.0 ! ! D55 D(10,6,38,1) 179.5371 -DE/DX = 0.0 ! ! D56 D(10,6,38,4) -84.9089 -DE/DX = 0.0 ! ! D57 D(10,6,38,7) 90.7299 -DE/DX = 0.0 ! ! D58 D(11,6,38,1) -57.9966 -DE/DX = 0.0 ! ! D59 D(11,6,38,4) 37.5574 -DE/DX = 0.0 ! ! D60 D(11,6,38,7) -146.8037 -DE/DX = 0.0 ! ! D61 D(12,6,38,1) 59.8078 -DE/DX = 0.0 ! ! D62 D(12,6,38,4) 155.3617 -DE/DX = 0.0 ! ! D63 D(12,6,38,7) -28.9994 -DE/DX = 0.0 ! ! D64 D(14,7,13,12) -109.2465 -DE/DX = 0.0 ! ! D65 D(14,7,13,29) 127.2895 -DE/DX = 0.0 ! ! D66 D(14,7,13,30) 11.9054 -DE/DX = 0.0 ! ! D67 D(15,7,13,12) 133.387 -DE/DX = 0.0 ! ! D68 D(15,7,13,29) 9.923 -DE/DX = 0.0 ! ! D69 D(15,7,13,30) -105.4611 -DE/DX = 0.0 ! ! D70 D(38,7,13,12) 21.4814 -DE/DX = 0.0 ! ! D71 D(38,7,13,29) -101.9827 -DE/DX = 0.0 ! ! D72 D(38,7,13,30) 142.6332 -DE/DX = 0.0 ! ! D73 D(13,7,14,31) 54.4163 -DE/DX = 0.0 ! ! D74 D(13,7,14,32) 174.3418 -DE/DX = 0.0 ! ! D75 D(13,7,14,33) -65.2715 -DE/DX = 0.0 ! ! D76 D(15,7,14,31) 174.5569 -DE/DX = 0.0 ! ! D77 D(15,7,14,32) -65.5175 -DE/DX = 0.0 ! ! D78 D(15,7,14,33) 54.8691 -DE/DX = 0.0 ! ! D79 D(38,7,14,31) -74.3655 -DE/DX = 0.0 ! ! D80 D(38,7,14,32) 45.5601 -DE/DX = 0.0 ! ! D81 D(38,7,14,33) 165.9467 -DE/DX = 0.0 ! ! D82 D(13,7,15,16) -65.499 -DE/DX = 0.0 ! ! D83 D(13,7,15,34) 175.0244 -DE/DX = 0.0 ! ! D84 D(13,7,15,35) 57.4039 -DE/DX = 0.0 ! ! D85 D(14,7,15,16) 176.1099 -DE/DX = 0.0 ! ! D86 D(14,7,15,34) 56.6333 -DE/DX = 0.0 ! ! D87 D(14,7,15,35) -60.9872 -DE/DX = 0.0 ! ! D88 D(38,7,15,16) 54.2213 -DE/DX = 0.0 ! ! D89 D(38,7,15,34) -65.2553 -DE/DX = 0.0 ! ! D90 D(38,7,15,35) 177.1241 -DE/DX = 0.0 ! ! D91 D(13,7,38,1) -98.1319 -DE/DX = 0.0 ! ! D92 D(13,7,38,4) 113.5411 -DE/DX = 0.0 ! ! D93 D(13,7,38,6) 4.3425 -DE/DX = 0.0 ! ! D94 D(14,7,38,1) 28.5145 -DE/DX = 0.0 ! ! D95 D(14,7,38,4) -119.8125 -DE/DX = 0.0 ! ! D96 D(14,7,38,6) 130.9889 -DE/DX = 0.0 ! ! D97 D(15,7,38,1) 143.3524 -DE/DX = 0.0 ! ! D98 D(15,7,38,4) -4.9745 -DE/DX = 0.0 ! ! D99 D(15,7,38,6) -114.1731 -DE/DX = 0.0 ! ! D100 D(5,9,10,6) -51.1861 -DE/DX = 0.0 ! ! D101 D(5,9,10,22) 71.6566 -DE/DX = 0.0 ! ! D102 D(5,9,10,23) -172.937 -DE/DX = 0.0 ! ! D103 D(20,9,10,6) 67.0408 -DE/DX = 0.0 ! ! D104 D(20,9,10,22) -170.1165 -DE/DX = 0.0 ! ! D105 D(20,9,10,23) -54.7101 -DE/DX = 0.0 ! ! D106 D(21,9,10,6) -174.0664 -DE/DX = 0.0 ! ! D107 D(21,9,10,22) -51.2237 -DE/DX = 0.0 ! ! D108 D(21,9,10,23) 64.1827 -DE/DX = 0.0 ! ! D109 D(6,12,13,7) -52.2371 -DE/DX = 0.0 ! ! D110 D(6,12,13,29) 70.2254 -DE/DX = 0.0 ! ! D111 D(6,12,13,30) -173.4144 -DE/DX = 0.0 ! ! D112 D(27,12,13,7) 65.4535 -DE/DX = 0.0 ! ! D113 D(27,12,13,29) -172.0841 -DE/DX = 0.0 ! ! D114 D(27,12,13,30) -55.7239 -DE/DX = 0.0 ! ! D115 D(28,12,13,7) -177.3958 -DE/DX = 0.0 ! ! D116 D(28,12,13,29) -54.9334 -DE/DX = 0.0 ! ! D117 D(28,12,13,30) 61.4268 -DE/DX = 0.0 ! ! D118 D(7,15,16,5) -50.4556 -DE/DX = 0.0 ! ! D119 D(7,15,16,36) 71.0442 -DE/DX = 0.0 ! ! D120 D(7,15,16,37) -171.3327 -DE/DX = 0.0 ! ! D121 D(34,15,16,5) 66.9093 -DE/DX = 0.0 ! ! D122 D(34,15,16,36) -171.5909 -DE/DX = 0.0 ! ! D123 D(34,15,16,37) -53.9678 -DE/DX = 0.0 ! ! D124 D(35,15,16,5) -173.0935 -DE/DX = 0.0 ! ! D125 D(35,15,16,36) -51.5937 -DE/DX = 0.0 ! ! D126 D(35,15,16,37) 66.0294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.399859 -1.504327 -0.707595 2 16 0 -3.145175 -0.870032 0.175042 3 16 0 -3.223223 0.969520 -0.719104 4 16 0 -1.396960 1.642528 -0.055802 5 7 0 1.639226 1.483871 -0.329624 6 7 0 0.927294 -0.337965 1.792878 7 7 0 1.636440 -1.264789 -0.877653 8 6 0 1.413388 2.710950 -1.142217 9 6 0 1.768729 1.878370 1.107974 10 6 0 1.961344 0.673927 2.042332 11 6 0 -0.156831 -0.277372 2.770001 12 6 0 1.414583 -1.702398 1.599694 13 6 0 2.297958 -1.819740 0.355624 14 6 0 1.281549 -2.395429 -1.773872 15 6 0 2.565904 -0.383400 -1.640024 16 6 0 2.905171 0.851762 -0.829403 17 1 0 2.295113 3.374430 -1.062516 18 1 0 1.267280 2.416466 -2.192742 19 1 0 0.521654 3.240465 -0.789819 20 1 0 0.833257 2.402824 1.372094 21 1 0 2.608835 2.593539 1.221067 22 1 0 2.963878 0.232858 1.925011 23 1 0 1.918593 1.041939 3.086014 24 1 0 0.167232 -0.625575 3.775581 25 1 0 -0.514287 0.761862 2.848220 26 1 0 -0.996749 -0.897862 2.416107 27 1 0 0.523145 -2.342071 1.469422 28 1 0 1.985898 -2.087345 2.475127 29 1 0 3.258811 -1.308213 0.508506 30 1 0 2.541761 -2.882076 0.186697 31 1 0 0.673589 -3.124435 -1.221192 32 1 0 0.707421 -2.015132 -2.631346 33 1 0 2.205506 -2.888530 -2.130338 34 1 0 2.038310 -0.095006 -2.566718 35 1 0 3.485236 -0.938645 -1.917280 36 1 0 3.557088 0.611599 0.020102 37 1 0 3.463153 1.566430 -1.455970 38 28 0 0.124553 0.077912 -0.445974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.056090 0.000000 3 S 3.073224 2.046836 0.000000 4 S 3.213649 3.069609 2.056245 0.000000 5 N 4.278812 5.355935 4.905065 3.052635 0.000000 6 N 3.609488 4.414237 5.024576 3.569612 2.886339 7 N 3.050477 4.912010 5.351038 4.281291 2.802763 8 C 5.086435 5.944669 4.970891 3.196855 1.488970 9 C 4.977839 5.707059 5.392940 3.381062 1.496359 10 C 4.858454 5.652178 5.881551 4.076587 2.527042 11 C 3.891556 4.001907 4.809507 3.634432 3.991927 12 C 3.644708 4.849109 5.833113 4.672683 3.731628 13 C 3.860541 5.528314 6.278412 5.080255 3.437636 14 C 3.020092 5.071586 5.720873 5.141135 4.154847 15 C 4.225302 6.012295 6.016018 4.724239 2.462231 16 C 4.909102 6.370257 6.130518 4.442083 1.500652 17 H 6.130339 7.010259 6.029391 4.200520 2.131087 18 H 4.969096 5.989760 4.942659 3.501952 2.116432 19 H 5.119768 5.592206 4.380216 2.602550 2.132222 20 H 4.957595 5.288898 4.783566 2.755142 2.095210 21 H 6.048295 6.796994 6.357248 4.310593 2.139193 22 H 5.384295 6.449751 6.768622 4.992765 2.898813 23 H 5.646863 6.145822 6.397065 4.607017 3.455421 24 H 4.829788 4.898539 5.851642 4.719162 4.844506 25 H 4.308558 4.090297 4.484112 3.160384 3.906100 26 H 3.207462 3.104655 4.274792 3.567083 4.489996 27 H 3.023105 4.159194 5.458164 4.678690 4.372647 28 H 4.683266 5.753274 6.832458 5.635715 4.554163 29 H 4.818773 6.427615 6.979388 5.540895 3.334854 30 H 4.270167 6.032388 6.992161 6.003697 4.488057 31 H 2.680992 4.649168 5.674302 5.326278 4.792060 32 H 2.898683 4.901995 5.292899 4.943715 4.290595 33 H 4.115686 6.165947 6.807880 6.149142 4.762472 34 H 4.154940 5.914932 5.677202 4.596172 2.767076 35 H 5.064335 6.953047 7.076732 5.827812 3.434674 36 H 5.438567 6.865826 6.829872 5.060748 2.135734 37 H 5.799870 7.229560 6.753287 5.058355 2.145269 38 Ni 2.212636 3.460546 3.475223 2.217039 2.069902 6 7 8 9 10 6 N 0.000000 7 N 2.914383 0.000000 8 C 4.259924 3.990771 0.000000 9 C 2.467640 3.720170 2.425452 0.000000 10 C 1.468132 3.520014 3.819825 1.536491 0.000000 11 C 1.460743 4.182846 5.167311 3.334267 2.433339 12 C 1.461659 2.525464 5.195740 3.631681 2.478265 13 C 2.477917 1.505506 4.853158 3.810791 3.029302 14 C 4.132839 1.485766 5.146987 5.177619 4.944338 15 C 3.804197 1.490623 3.339327 3.647270 3.878553 16 C 3.493395 2.468157 2.404131 2.469586 3.028085 17 H 4.879148 4.689390 1.106344 2.688179 4.128462 18 H 4.856711 3.926497 1.100760 3.381675 4.631848 19 H 4.431708 4.641959 1.095336 2.648041 4.084226 20 H 2.774496 4.376969 2.598702 1.104499 2.170457 21 H 3.427574 4.498542 2.651035 1.109070 2.186008 22 H 2.119192 3.443830 4.237080 2.191721 1.101536 23 H 2.135184 4.594700 4.573704 2.152840 1.107490 24 H 2.142785 4.921358 6.072070 3.993827 2.812774 25 H 2.097981 4.755531 4.841329 3.080131 2.604983 26 H 2.098533 4.232869 5.611947 4.131167 3.370541 27 H 2.069880 2.812246 5.757275 4.415229 3.390116 28 H 2.155560 3.469849 6.036272 4.200377 2.795092 29 H 2.833189 2.134341 4.720609 3.568475 2.822219 30 H 3.414502 2.137303 5.858428 4.910008 4.052829 31 H 4.112590 2.122118 5.882623 5.626047 5.170731 32 H 4.736558 2.121680 5.005172 5.501658 5.535939 33 H 4.850859 2.128283 5.740907 5.779341 5.491984 34 H 4.505492 2.093521 3.208289 4.179742 4.673384 35 H 4.546334 2.145982 4.267648 4.475951 4.538850 36 H 3.310623 2.831199 3.217718 2.446713 2.576761 37 H 4.540078 3.418644 2.368523 3.089043 3.910256 38 Ni 2.414499 2.067606 3.013094 2.891318 3.149714 11 12 13 14 15 11 C 0.000000 12 C 2.422738 0.000000 13 C 3.772811 1.530304 0.000000 14 C 5.215542 3.446583 2.428839 0.000000 15 C 5.183902 3.682535 2.473353 2.390762 0.000000 16 C 4.858654 3.827023 2.984949 3.751323 1.515861 17 H 5.834028 5.799731 5.384285 5.901238 3.811578 18 H 5.823545 5.600831 5.049941 4.830113 3.135470 19 H 5.050529 5.562283 5.483883 5.771404 4.246670 20 H 3.180860 4.152420 4.583515 5.755111 4.453983 21 H 4.276709 4.474894 4.508067 5.968346 4.129146 22 H 3.273098 2.500273 2.668255 4.839407 3.639729 23 H 2.479482 3.161417 3.973431 5.986636 4.978558 24 H 1.112409 2.729454 4.202634 5.930473 5.927989 25 H 1.101771 3.369263 4.559213 5.878541 5.562691 26 H 1.102593 2.669893 3.993813 4.998926 5.423040 27 H 2.533151 1.104904 2.159476 3.331212 4.204510 28 H 2.820327 1.113988 2.159001 4.317987 4.491581 29 H 4.224169 2.178819 1.099214 3.209494 2.439586 30 H 4.554157 2.158410 1.102967 2.380922 3.095299 31 H 4.972423 3.244790 2.612882 1.098416 3.357015 32 H 5.739450 4.301113 3.389686 1.099778 2.664438 33 H 6.034245 3.993195 2.707557 1.106307 2.577979 34 H 5.773428 4.509072 3.403264 2.548184 1.104667 35 H 5.972649 4.152111 2.711466 2.645567 1.109207 36 H 4.705891 3.527042 2.758513 4.175960 2.174508 37 H 5.861972 4.921276 4.013190 4.533959 2.154244 38 Ni 3.247753 3.003071 2.994550 3.036341 2.756584 16 17 18 19 20 16 C 0.000000 17 H 2.605832 0.000000 18 H 2.643800 1.803204 0.000000 19 H 3.374703 1.799297 1.789728 0.000000 20 H 3.397825 3.001395 3.591186 2.339361 0.000000 21 H 2.706664 2.433714 3.672222 2.969597 1.792166 22 H 2.823701 4.386575 4.960088 4.730800 3.090957 23 H 4.042277 4.774158 5.493523 4.669801 2.442843 24 H 5.557402 6.628356 6.788593 5.992893 3.923205 25 H 5.022519 5.478330 5.596695 4.522387 2.586036 26 H 5.368380 6.417917 6.111635 5.450620 3.915791 27 H 4.599915 6.498382 6.050525 6.022365 4.756015 28 H 4.517006 6.514716 6.526081 6.417901 4.765174 29 H 2.565260 5.032293 5.013599 5.465176 4.516735 30 H 3.886654 6.384766 5.946477 6.520731 5.679289 31 H 4.576418 6.699982 5.656674 6.381310 6.107473 32 H 4.036854 5.833470 4.488304 5.571986 5.963363 33 H 4.021412 6.353971 5.387685 6.495917 6.492190 34 H 2.160111 3.790192 2.653645 4.072220 4.817214 35 H 2.173824 4.555176 4.031374 5.245851 5.386872 36 H 1.097421 3.224574 3.660252 4.096434 3.529253 37 H 1.102124 2.188147 2.467235 3.449430 3.951437 38 Ni 2.911649 3.994807 3.134622 3.205879 3.035268 21 22 23 24 25 21 H 0.000000 22 H 2.488857 0.000000 23 H 2.522286 1.759307 0.000000 24 H 4.780132 3.461610 2.514631 0.000000 25 H 3.969454 3.637278 2.460466 1.802623 0.000000 26 H 5.159287 4.148044 3.565224 1.810294 1.781622 27 H 5.363957 3.577010 4.001521 2.896792 3.551303 28 H 4.885836 2.577289 3.189065 2.671236 3.808951 29 H 4.019189 2.113852 3.736703 4.549465 4.898545 30 H 5.572862 3.592038 4.918564 4.859041 5.449901 31 H 6.511915 5.139595 6.120517 5.609674 5.751041 32 H 6.300501 5.559267 6.595515 6.578099 6.263378 33 H 6.437987 5.173398 6.537678 6.644954 6.746012 34 H 4.679860 4.597804 5.767179 6.633792 6.047440 35 H 4.805583 4.050609 5.604466 6.596653 6.449643 36 H 2.503914 2.030769 3.502810 5.208200 4.959529 37 H 2.991879 3.668613 4.826010 6.560267 5.915523 38 Ni 3.908844 3.702343 4.077115 4.279982 3.424562 26 27 28 29 30 26 H 0.000000 27 H 2.300441 0.000000 28 H 3.211626 1.793314 0.000000 29 H 4.681573 3.078326 2.468795 0.000000 30 H 4.629085 2.451897 2.485456 1.759195 0.000000 31 H 4.580131 2.806088 4.057153 3.601929 2.351799 32 H 5.443277 4.117905 5.264578 4.107067 3.472429 33 H 5.906552 4.010889 4.679790 3.251208 2.341316 34 H 5.889372 4.861631 5.421472 3.523989 3.950003 35 H 6.234428 4.713103 4.781293 2.464201 3.015591 36 H 5.362532 4.475434 3.972416 2.003294 3.642034 37 H 6.399721 5.698942 5.566496 3.487763 4.830789 38 Ni 3.225052 3.111902 4.084823 3.557520 3.873590 31 32 33 34 35 31 H 0.000000 32 H 1.794500 0.000000 33 H 1.796933 1.805019 0.000000 34 H 3.584738 2.337163 2.832342 0.000000 35 H 3.628715 3.063490 2.342041 1.796411 0.000000 36 H 4.879890 4.695796 4.324589 3.081820 2.482311 37 H 5.462691 4.669385 4.677939 2.454446 2.547292 38 Ni 3.340274 3.081625 3.995901 2.861803 3.806877 36 37 38 36 H 0.000000 37 H 1.760487 0.000000 38 Ni 3.504903 3.792364 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.486584 -1.563101 -0.498599 2 16 0 -3.195821 -0.896828 0.429891 3 16 0 -3.341151 0.886596 -0.564000 4 16 0 -1.494280 1.616234 -0.030297 5 7 0 1.527112 1.473782 -0.441973 6 7 0 0.942147 -0.228699 1.814201 7 7 0 1.534602 -1.302012 -0.829778 8 6 0 1.246237 2.649005 -1.312026 9 6 0 1.720187 1.952689 0.962470 10 6 0 1.973421 0.806806 1.954252 11 6 0 -0.094554 -0.122677 2.837813 12 6 0 1.437714 -1.596877 1.676542 13 6 0 2.261860 -1.777206 0.399790 14 6 0 1.152189 -2.486600 -1.640957 15 6 0 2.414605 -0.456817 -1.686048 16 6 0 2.775915 0.826960 -0.965490 17 1 0 2.121866 3.325221 -1.313736 18 1 0 1.053821 2.292310 -2.335460 19 1 0 0.365474 3.188757 -0.947768 20 1 0 0.791572 2.481787 1.241123 21 1 0 2.555163 2.682012 0.993102 22 1 0 2.974951 0.370202 1.813906 23 1 0 1.975907 1.234518 2.975815 24 1 0 0.281992 -0.408292 3.844834 25 1 0 -0.461639 0.915538 2.873271 26 1 0 -0.942156 -0.771512 2.561596 27 1 0 0.549642 -2.252376 1.626924 28 1 0 2.055449 -1.924157 2.543871 29 1 0 3.222051 -1.247582 0.475965 30 1 0 2.511388 -2.844960 0.280747 31 1 0 0.581202 -3.188517 -1.018218 32 1 0 0.532569 -2.162945 -2.489974 33 1 0 2.064456 -2.989900 -2.012941 34 1 0 1.839362 -0.228447 -2.601052 35 1 0 3.326880 -1.017587 -1.975239 36 1 0 3.470981 0.643546 -0.136288 37 1 0 3.293631 1.509736 -1.658647 38 28 0 0.027441 0.047608 -0.403178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4532108 0.2771462 0.2519708 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -299.32326 -88.60828 -88.60811 -88.56859 -88.56508 Alpha occ. eigenvalues -- -35.51711 -31.10492 -31.10346 -31.07179 -14.32532 Alpha occ. eigenvalues -- -14.32520 -14.27452 -10.19021 -10.18731 -10.18433 Alpha occ. eigenvalues -- -10.18378 -10.17873 -10.17582 -10.17305 -10.17080 Alpha occ. eigenvalues -- -10.15695 -7.94152 -7.94126 -7.90378 -7.90054 Alpha occ. eigenvalues -- -5.88278 -5.88245 -5.87818 -5.87795 -5.86942 Alpha occ. eigenvalues -- -5.86911 -5.84560 -5.84238 -5.83756 -5.83447 Alpha occ. eigenvalues -- -5.83359 -5.83009 -3.97703 -2.59186 -2.58967 Alpha occ. eigenvalues -- -2.54221 -0.98455 -0.95801 -0.94411 -0.79758 Alpha occ. eigenvalues -- -0.77718 -0.77124 -0.74655 -0.70107 -0.68261 Alpha occ. eigenvalues -- -0.67866 -0.64834 -0.63845 -0.61722 -0.58308 Alpha occ. eigenvalues -- -0.57109 -0.52929 -0.51040 -0.49920 -0.48169 Alpha occ. eigenvalues -- -0.47592 -0.46807 -0.46515 -0.43749 -0.43371 Alpha occ. eigenvalues -- -0.42898 -0.40381 -0.39665 -0.39476 -0.38406 Alpha occ. eigenvalues -- -0.38078 -0.37642 -0.36320 -0.35951 -0.35348 Alpha occ. eigenvalues -- -0.34658 -0.34493 -0.34327 -0.34125 -0.32571 Alpha occ. eigenvalues -- -0.32398 -0.30633 -0.29389 -0.28971 -0.27306 Alpha occ. eigenvalues -- -0.24428 -0.23617 -0.23089 -0.21112 -0.20730 Alpha occ. eigenvalues -- -0.18863 -0.17208 -0.16142 -0.14255 Alpha virt. eigenvalues -- -0.10530 -0.02933 -0.02452 -0.00867 0.00895 Alpha virt. eigenvalues -- 0.02514 0.03181 0.03921 0.04300 0.05738 Alpha virt. eigenvalues -- 0.06128 0.06579 0.07411 0.08041 0.08352 Alpha virt. eigenvalues -- 0.08912 0.09225 0.09649 0.09775 0.09933 Alpha virt. eigenvalues -- 0.10804 0.10888 0.11361 0.11572 0.12296 Alpha virt. eigenvalues -- 0.12768 0.13463 0.14303 0.14610 0.15103 Alpha virt. eigenvalues -- 0.15330 0.16669 0.16851 0.16858 0.17926 Alpha virt. eigenvalues -- 0.18226 0.18826 0.19002 0.19278 0.20234 Alpha virt. eigenvalues -- 0.20685 0.21850 0.22544 0.22767 0.23226 Alpha virt. eigenvalues -- 0.23535 0.24118 0.24152 0.24803 0.25305 Alpha virt. eigenvalues -- 0.25938 0.26411 0.27389 0.27828 0.29140 Alpha virt. eigenvalues -- 0.29154 0.29867 0.29925 0.30124 0.30834 Alpha virt. eigenvalues -- 0.31589 0.31961 0.32814 0.33418 0.33710 Alpha virt. eigenvalues -- 0.33942 0.34640 0.34849 0.35676 0.36186 Alpha virt. eigenvalues -- 0.36705 0.37159 0.37659 0.37988 0.38489 Alpha virt. eigenvalues -- 0.39113 0.39495 0.39824 0.40255 0.41178 Alpha virt. eigenvalues -- 0.41304 0.41449 0.41787 0.42220 0.42586 Alpha virt. eigenvalues -- 0.42806 0.43454 0.43815 0.43871 0.44771 Alpha virt. eigenvalues -- 0.45113 0.45611 0.45692 0.46021 0.46365 Alpha virt. eigenvalues -- 0.46493 0.46834 0.47452 0.47790 0.48896 Alpha virt. eigenvalues -- 0.48986 0.49557 0.49906 0.50503 0.50579 Alpha virt. eigenvalues -- 0.51241 0.51584 0.52300 0.52848 0.52988 Alpha virt. eigenvalues -- 0.53728 0.54256 0.55088 0.57347 0.57537 Alpha virt. eigenvalues -- 0.57842 0.58555 0.59708 0.60010 0.60476 Alpha virt. eigenvalues -- 0.61752 0.62471 0.63408 0.63846 0.65021 Alpha virt. eigenvalues -- 0.66235 0.66639 0.66771 0.68212 0.68787 Alpha virt. eigenvalues -- 0.69525 0.70093 0.70771 0.71997 0.72660 Alpha virt. eigenvalues -- 0.73665 0.74617 0.75183 0.76125 0.76781 Alpha virt. eigenvalues -- 0.77296 0.78101 0.78390 0.80526 0.80893 Alpha virt. eigenvalues -- 0.82183 0.82681 0.82937 0.84269 0.84304 Alpha virt. eigenvalues -- 0.85562 0.86093 0.87296 0.88564 0.89287 Alpha virt. eigenvalues -- 0.90794 0.91280 0.91764 0.91910 0.92569 Alpha virt. eigenvalues -- 0.93449 0.94370 0.94936 0.95579 0.96153 Alpha virt. eigenvalues -- 0.97753 0.98287 0.98894 0.99978 1.00928 Alpha virt. eigenvalues -- 1.01195 1.01913 1.02797 1.03529 1.04431 Alpha virt. eigenvalues -- 1.04682 1.05216 1.06962 1.07240 1.08068 Alpha virt. eigenvalues -- 1.08411 1.09004 1.09421 1.10204 1.10392 Alpha virt. eigenvalues -- 1.11111 1.12511 1.13119 1.13999 1.14610 Alpha virt. eigenvalues -- 1.14967 1.15797 1.16320 1.17251 1.18632 Alpha virt. eigenvalues -- 1.19585 1.20382 1.21282 1.22201 1.22394 Alpha virt. eigenvalues -- 1.22814 1.23380 1.23914 1.24144 1.24322 Alpha virt. eigenvalues -- 1.25140 1.25523 1.27193 1.28091 1.28371 Alpha virt. eigenvalues -- 1.28565 1.29883 1.31058 1.32178 1.32622 Alpha virt. eigenvalues -- 1.33461 1.34196 1.34573 1.35060 1.36430 Alpha virt. eigenvalues -- 1.37213 1.38028 1.38625 1.40166 1.40907 Alpha virt. eigenvalues -- 1.42362 1.42668 1.43497 1.43776 1.44312 Alpha virt. eigenvalues -- 1.45578 1.45833 1.46343 1.48010 1.48570 Alpha virt. eigenvalues -- 1.48833 1.49085 1.50286 1.51071 1.51205 Alpha virt. eigenvalues -- 1.51683 1.52058 1.52851 1.53247 1.53780 Alpha virt. eigenvalues -- 1.54470 1.55192 1.55712 1.56242 1.56484 Alpha virt. eigenvalues -- 1.56705 1.57858 1.58166 1.59166 1.59805 Alpha virt. eigenvalues -- 1.60299 1.60842 1.61797 1.61898 1.62735 Alpha virt. eigenvalues -- 1.63302 1.63573 1.64061 1.64469 1.64546 Alpha virt. eigenvalues -- 1.65557 1.66554 1.67580 1.67954 1.68527 Alpha virt. eigenvalues -- 1.69335 1.70021 1.70519 1.71121 1.71486 Alpha virt. eigenvalues -- 1.72455 1.72820 1.73204 1.74141 1.74796 Alpha virt. eigenvalues -- 1.75533 1.75760 1.75945 1.76664 1.77613 Alpha virt. eigenvalues -- 1.78893 1.79316 1.79981 1.82054 1.82131 Alpha virt. eigenvalues -- 1.82902 1.83760 1.84097 1.84710 1.85825 Alpha virt. eigenvalues -- 1.86201 1.87151 1.87696 1.88327 1.89375 Alpha virt. eigenvalues -- 1.89616 1.90481 1.90904 1.92335 1.92992 Alpha virt. eigenvalues -- 1.94480 1.94930 1.95441 1.96016 1.96465 Alpha virt. eigenvalues -- 1.97699 1.98716 1.99858 2.00196 2.00281 Alpha virt. eigenvalues -- 2.01182 2.02535 2.03318 2.03510 2.04538 Alpha virt. eigenvalues -- 2.05189 2.06362 2.06712 2.07775 2.08389 Alpha virt. eigenvalues -- 2.09011 2.10114 2.11464 2.11965 2.13940 Alpha virt. eigenvalues -- 2.14882 2.16050 2.17463 2.19265 2.20054 Alpha virt. eigenvalues -- 2.20464 2.23401 2.23594 2.24691 2.25616 Alpha virt. eigenvalues -- 2.26489 2.27089 2.28571 2.29441 2.30520 Alpha virt. eigenvalues -- 2.30917 2.31317 2.34164 2.34609 2.35897 Alpha virt. eigenvalues -- 2.36382 2.40024 2.41846 2.42979 2.43413 Alpha virt. eigenvalues -- 2.47382 2.49273 2.50277 2.51138 2.52065 Alpha virt. eigenvalues -- 2.52569 2.53405 2.53663 2.55040 2.55446 Alpha virt. eigenvalues -- 2.57021 2.57537 2.59292 2.62543 2.63399 Alpha virt. eigenvalues -- 2.66516 2.68131 2.68264 2.69722 2.70357 Alpha virt. eigenvalues -- 2.71742 2.72251 2.72799 2.74513 2.75211 Alpha virt. eigenvalues -- 2.75416 2.76411 2.76788 2.77367 2.77602 Alpha virt. eigenvalues -- 2.79662 2.80279 2.81106 2.82193 2.82996 Alpha virt. eigenvalues -- 2.84419 2.85654 2.86316 2.86574 2.88167 Alpha virt. eigenvalues -- 2.90857 2.92055 2.92678 2.92886 2.93473 Alpha virt. eigenvalues -- 2.94202 2.94844 2.97077 2.98068 2.98635 Alpha virt. eigenvalues -- 2.99948 3.01171 3.02858 3.03766 3.04946 Alpha virt. eigenvalues -- 3.05252 3.06646 3.07370 3.08710 3.09629 Alpha virt. eigenvalues -- 3.09938 3.10380 3.11173 3.11495 3.13099 Alpha virt. eigenvalues -- 3.13608 3.13875 3.15448 3.16783 3.17509 Alpha virt. eigenvalues -- 3.18657 3.19548 3.20541 3.20988 3.21930 Alpha virt. eigenvalues -- 3.22312 3.23160 3.24024 3.24970 3.25633 Alpha virt. eigenvalues -- 3.26761 3.27564 3.29361 3.29622 3.30215 Alpha virt. eigenvalues -- 3.31125 3.31717 3.32069 3.32423 3.33314 Alpha virt. eigenvalues -- 3.34023 3.34631 3.35056 3.35966 3.36516 Alpha virt. eigenvalues -- 3.37433 3.38523 3.39224 3.40261 3.41096 Alpha virt. eigenvalues -- 3.42074 3.42984 3.43478 3.44342 3.45475 Alpha virt. eigenvalues -- 3.46743 3.47108 3.47623 3.48863 3.49673 Alpha virt. eigenvalues -- 3.49927 3.52888 3.53935 3.54563 3.55357 Alpha virt. eigenvalues -- 3.56343 3.57325 3.57545 3.58635 3.59017 Alpha virt. eigenvalues -- 3.59660 3.59726 3.62605 3.63706 3.64496 Alpha virt. eigenvalues -- 3.65726 3.66203 3.66916 3.68986 3.69108 Alpha virt. eigenvalues -- 3.70112 3.71079 3.71387 3.72068 3.73352 Alpha virt. eigenvalues -- 3.74161 3.74987 3.75877 3.76002 3.76764 Alpha virt. eigenvalues -- 3.78571 3.79221 3.79589 3.81267 3.81783 Alpha virt. eigenvalues -- 3.82488 3.82897 3.83363 3.85061 3.85248 Alpha virt. eigenvalues -- 3.86598 3.86867 3.88441 3.88828 3.90126 Alpha virt. eigenvalues -- 3.91339 3.91707 3.92366 3.93981 3.95382 Alpha virt. eigenvalues -- 3.96190 3.96356 3.99022 3.99344 4.00383 Alpha virt. eigenvalues -- 4.01228 4.01419 4.01955 4.02872 4.04843 Alpha virt. eigenvalues -- 4.05877 4.06992 4.07663 4.09644 4.11390 Alpha virt. eigenvalues -- 4.12328 4.13755 4.14926 4.15778 4.17191 Alpha virt. eigenvalues -- 4.17664 4.18528 4.19411 4.19561 4.20674 Alpha virt. eigenvalues -- 4.22069 4.22834 4.25050 4.26749 4.27567 Alpha virt. eigenvalues -- 4.29490 4.29800 4.30204 4.31916 4.32650 Alpha virt. eigenvalues -- 4.33206 4.33771 4.37185 4.37805 4.38863 Alpha virt. eigenvalues -- 4.39650 4.40006 4.40118 4.41635 4.42170 Alpha virt. eigenvalues -- 4.43941 4.44618 4.45527 4.46747 4.46920 Alpha virt. eigenvalues -- 4.47084 4.48117 4.49217 4.49891 4.51567 Alpha virt. eigenvalues -- 4.52824 4.53638 4.54509 4.55276 4.56546 Alpha virt. eigenvalues -- 4.57878 4.58191 4.58941 4.59533 4.59923 Alpha virt. eigenvalues -- 4.60626 4.61352 4.62158 4.62178 4.64291 Alpha virt. eigenvalues -- 4.64806 4.65337 4.66901 4.67384 4.69027 Alpha virt. eigenvalues -- 4.69461 4.69544 4.70444 4.72048 4.73478 Alpha virt. eigenvalues -- 4.73935 4.75186 4.76266 4.77111 4.78286 Alpha virt. eigenvalues -- 4.79741 4.80217 4.81141 4.82008 4.83861 Alpha virt. eigenvalues -- 4.85645 4.88177 4.88655 4.89790 4.90387 Alpha virt. eigenvalues -- 4.92263 4.92837 4.93978 4.96099 4.96281 Alpha virt. eigenvalues -- 4.97646 4.98595 5.00152 5.03453 5.05123 Alpha virt. eigenvalues -- 5.06991 5.07796 5.09476 5.09862 5.11717 Alpha virt. eigenvalues -- 5.12154 5.12730 5.14537 5.16293 5.17188 Alpha virt. eigenvalues -- 5.17885 5.19677 5.19913 5.22741 5.24257 Alpha virt. eigenvalues -- 5.24746 5.25068 5.26038 5.27412 5.27666 Alpha virt. eigenvalues -- 5.28790 5.29993 5.31081 5.31587 5.33364 Alpha virt. eigenvalues -- 5.34768 5.36441 5.37537 5.38073 5.38656 Alpha virt. eigenvalues -- 5.40270 5.41602 5.43678 5.44457 5.45330 Alpha virt. eigenvalues -- 5.47261 5.48389 5.49178 5.50174 5.50961 Alpha virt. eigenvalues -- 5.51783 5.53141 5.53976 5.55378 5.55742 Alpha virt. eigenvalues -- 5.56322 5.56702 5.58106 5.58579 5.59505 Alpha virt. eigenvalues -- 5.60132 5.60978 5.62026 5.62386 5.64467 Alpha virt. eigenvalues -- 5.66513 5.67840 5.69355 5.71131 5.71849 Alpha virt. eigenvalues -- 5.72940 5.73805 5.75344 5.76623 5.77670 Alpha virt. eigenvalues -- 5.79134 5.79168 5.81462 5.82297 5.83499 Alpha virt. eigenvalues -- 5.84138 5.84596 5.85780 5.86394 5.87446 Alpha virt. eigenvalues -- 5.89149 5.90336 5.91155 5.92349 5.93328 Alpha virt. eigenvalues -- 5.94756 5.95684 5.96004 5.96798 5.98371 Alpha virt. eigenvalues -- 5.98769 5.99542 6.00910 6.01640 6.02809 Alpha virt. eigenvalues -- 6.03078 6.03868 6.04874 6.05484 6.06390 Alpha virt. eigenvalues -- 6.06904 6.07946 6.08966 6.09865 6.12224 Alpha virt. eigenvalues -- 6.13976 6.14551 6.15724 6.16838 6.18320 Alpha virt. eigenvalues -- 6.20283 6.20424 6.22997 6.25456 6.29988 Alpha virt. eigenvalues -- 6.31996 6.41923 6.44398 6.45868 6.50405 Alpha virt. eigenvalues -- 6.53226 6.54689 6.59158 6.66120 6.67337 Alpha virt. eigenvalues -- 6.93793 6.95023 6.98121 6.98421 6.99925 Alpha virt. eigenvalues -- 7.01553 7.02380 7.04163 7.06281 7.07517 Alpha virt. eigenvalues -- 7.10672 7.11998 7.12886 7.13826 7.14983 Alpha virt. eigenvalues -- 7.16481 7.21858 7.23099 7.27153 7.30208 Alpha virt. eigenvalues -- 9.15223 9.21052 9.29438 9.32691 9.33939 Alpha virt. eigenvalues -- 9.42311 9.49580 9.59469 9.65509 9.67743 Alpha virt. eigenvalues -- 9.76019 9.77208 11.90564 11.92888 11.92936 Alpha virt. eigenvalues -- 11.93377 11.95106 11.95602 11.95749 11.96778 Alpha virt. eigenvalues -- 11.97154 12.16972 12.18533 12.20127 12.21169 Alpha virt. eigenvalues -- 12.22942 12.36248 12.36620 19.13393 19.21281 Alpha virt. eigenvalues -- 19.58599 19.63503 23.64346 23.66307 23.68093 Alpha virt. eigenvalues -- 23.71137 23.78310 23.78527 23.96240 23.98313 Alpha virt. eigenvalues -- 23.99698 33.10242 33.14685 33.26831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.431232 0.200490 -0.118948 -0.025165 -0.008665 -0.019962 2 S 0.200490 15.883072 0.227149 -0.119472 0.000730 0.002617 3 S -0.118948 0.227149 15.899368 0.190935 0.000183 0.000295 4 S -0.025165 -0.119472 0.190935 16.469162 -0.012933 -0.015867 5 N -0.008665 0.000730 0.000183 -0.012933 6.459909 -0.002843 6 N -0.019962 0.002617 0.000295 -0.015867 -0.002843 6.667071 7 N 0.009585 0.000752 0.000854 -0.008128 0.034734 0.020614 8 C 0.000346 -0.000334 -0.000312 -0.047851 0.220629 0.000367 9 C 0.001135 -0.001031 -0.000439 -0.002884 0.218696 -0.047522 10 C 0.002042 0.000360 0.000381 -0.012916 -0.030851 0.191571 11 C 0.003797 -0.015238 0.002027 -0.007785 -0.001882 0.229633 12 C -0.017997 -0.002385 0.000014 -0.001929 -0.003574 0.294771 13 C -0.001788 0.001072 -0.000043 0.002683 -0.013403 -0.092293 14 C -0.066894 -0.001980 -0.000686 0.000644 0.001403 0.004202 15 C -0.007326 0.000072 0.000086 -0.004196 -0.019928 -0.005671 16 C 0.003309 0.000015 0.000100 0.007420 0.190876 -0.012799 17 H -0.000022 0.000007 -0.000023 0.004404 -0.022876 -0.000351 18 H 0.000116 0.000034 0.000034 0.001515 -0.051052 0.000190 19 H 0.000095 0.000216 -0.000115 0.017439 -0.032090 0.000624 20 H 0.000146 0.000283 -0.000660 0.012265 -0.052628 -0.003169 21 H -0.000063 0.000004 -0.000010 0.000923 -0.036177 0.008107 22 H -0.000089 0.000004 0.000008 -0.000224 -0.004905 -0.032420 23 H -0.000123 0.000020 0.000001 0.000219 0.005232 -0.020029 24 H -0.000422 0.000777 -0.000062 0.001481 -0.000027 -0.028045 25 H 0.000066 0.000618 -0.000536 0.010507 -0.000110 -0.046487 26 H 0.000055 0.012880 -0.001410 0.001117 0.000198 -0.055406 27 H 0.031561 -0.000191 0.000337 0.000586 0.000424 -0.062294 28 H 0.001542 -0.000067 0.000009 -0.000109 0.000218 -0.030767 29 H -0.000219 0.000006 -0.000001 -0.000127 0.001104 -0.008327 30 H 0.000395 0.000009 0.000001 -0.000039 0.000392 0.005970 31 H 0.018445 0.000257 0.000177 0.000161 -0.000016 -0.000829 32 H 0.002495 0.000313 -0.000050 0.000216 0.000315 0.000240 33 H 0.002038 -0.000041 0.000011 -0.000048 0.000114 -0.000242 34 H 0.000095 0.000043 -0.000081 0.001386 -0.006588 0.000032 35 H -0.000139 0.000003 0.000001 -0.000102 0.008622 -0.000317 36 H -0.000101 0.000001 0.000004 -0.000001 -0.034519 0.001527 37 H -0.000074 0.000000 0.000002 0.000041 -0.024846 -0.000287 38 Ni 0.052878 -0.050116 -0.051220 0.051007 0.142230 -0.008753 7 8 9 10 11 12 1 S 0.009585 0.000346 0.001135 0.002042 0.003797 -0.017997 2 S 0.000752 -0.000334 -0.001031 0.000360 -0.015238 -0.002385 3 S 0.000854 -0.000312 -0.000439 0.000381 0.002027 0.000014 4 S -0.008128 -0.047851 -0.002884 -0.012916 -0.007785 -0.001929 5 N 0.034734 0.220629 0.218696 -0.030851 -0.001882 -0.003574 6 N 0.020614 0.000367 -0.047522 0.191571 0.229633 0.294771 7 N 6.432532 0.000723 -0.003339 -0.019308 0.002666 -0.019074 8 C 0.000723 4.784635 -0.009841 -0.000608 0.000385 -0.000333 9 C -0.003339 -0.009841 5.112060 0.187232 0.024512 0.002973 10 C -0.019308 -0.000608 0.187232 5.033534 -0.022769 -0.014989 11 C 0.002666 0.000385 0.024512 -0.022769 4.735832 -0.010301 12 C -0.019074 -0.000333 0.002973 -0.014989 -0.010301 4.992529 13 C 0.205836 0.001404 0.009593 0.045014 0.003994 0.208248 14 C 0.209139 0.000492 0.000224 0.000306 -0.000019 0.017826 15 C 0.226317 0.024994 0.012127 -0.002560 0.000446 0.005905 16 C -0.047482 -0.040704 -0.027163 0.040182 0.001203 0.007126 17 H -0.000048 0.406974 -0.009095 0.001181 0.000002 -0.000002 18 H 0.000135 0.426338 0.006257 -0.000328 0.000021 0.000095 19 H 0.000030 0.403973 -0.000052 0.000940 -0.000131 -0.000060 20 H -0.000021 -0.006060 0.440317 -0.027103 -0.003851 -0.000571 21 H 0.000111 -0.002877 0.425016 -0.038793 -0.000292 -0.000884 22 H 0.002214 -0.000238 -0.027646 0.409133 0.003358 -0.006066 23 H 0.000415 -0.000579 -0.056260 0.393415 -0.009964 -0.001229 24 H 0.000127 -0.000003 -0.001817 -0.021344 0.412648 -0.009912 25 H 0.000039 0.000054 0.003382 0.008065 0.404504 0.004357 26 H -0.000114 -0.000005 -0.001715 0.008565 0.401021 0.000229 27 H -0.000319 0.000069 -0.000250 0.010027 -0.006794 0.405741 28 H 0.009937 0.000023 -0.001114 -0.022914 0.000098 0.419345 29 H -0.044809 0.000053 -0.003267 -0.000194 -0.000358 -0.020330 30 H -0.026464 0.000052 0.000233 -0.000048 -0.000615 -0.035644 31 H -0.029240 0.000016 0.000022 -0.000178 -0.000006 -0.003176 32 H -0.047392 -0.000057 -0.000050 0.000059 0.000016 -0.000714 33 H -0.030214 -0.000029 -0.000015 0.000038 -0.000020 -0.000118 34 H -0.053829 0.000552 -0.000347 -0.000059 0.000039 -0.000038 35 H -0.038160 -0.000378 0.000029 -0.000163 0.000008 -0.000832 36 H -0.003979 0.002147 -0.008372 -0.004610 -0.000050 -0.003601 37 H 0.005453 -0.016011 -0.002225 -0.001477 0.000022 0.000136 38 Ni 0.092423 -0.025785 -0.010918 0.020663 -0.010848 -0.021375 13 14 15 16 17 18 1 S -0.001788 -0.066894 -0.007326 0.003309 -0.000022 0.000116 2 S 0.001072 -0.001980 0.000072 0.000015 0.000007 0.000034 3 S -0.000043 -0.000686 0.000086 0.000100 -0.000023 0.000034 4 S 0.002683 0.000644 -0.004196 0.007420 0.004404 0.001515 5 N -0.013403 0.001403 -0.019928 0.190876 -0.022876 -0.051052 6 N -0.092293 0.004202 -0.005671 -0.012799 -0.000351 0.000190 7 N 0.205836 0.209139 0.226317 -0.047482 -0.000048 0.000135 8 C 0.001404 0.000492 0.024994 -0.040704 0.406974 0.426338 9 C 0.009593 0.000224 0.012127 -0.027163 -0.009095 0.006257 10 C 0.045014 0.000306 -0.002560 0.040182 0.001181 -0.000328 11 C 0.003994 -0.000019 0.000446 0.001203 0.000002 0.000021 12 C 0.208248 0.017826 0.005905 0.007126 -0.000002 0.000095 13 C 5.060992 -0.027802 -0.008564 0.028303 -0.000024 -0.000296 14 C -0.027802 4.782559 -0.010961 0.004341 -0.000013 -0.000099 15 C -0.008564 -0.010961 5.055034 0.196451 0.000421 0.002279 16 C 0.028303 0.004341 0.196451 5.097854 -0.016994 0.004957 17 H -0.000024 -0.000013 0.000421 -0.016994 0.566568 -0.012960 18 H -0.000296 -0.000099 0.002279 0.004957 -0.012960 0.542877 19 H 0.000032 0.000006 -0.002230 0.009736 -0.014735 -0.011133 20 H -0.000195 -0.000013 -0.000665 0.006838 -0.003600 0.000366 21 H 0.000084 0.000021 0.000545 -0.012840 0.005361 -0.000334 22 H -0.008027 0.000173 -0.002790 -0.003158 -0.000064 0.000047 23 H -0.004263 0.000047 0.000024 0.000530 -0.000052 0.000027 24 H -0.001567 0.000033 -0.000035 -0.000023 -0.000003 0.000000 25 H 0.000197 -0.000034 0.000091 -0.000572 -0.000014 -0.000009 26 H 0.001052 -0.000125 -0.000093 0.000096 -0.000001 -0.000004 27 H -0.006052 -0.005950 0.001043 -0.000743 0.000000 -0.000001 28 H -0.055343 0.000082 -0.000204 -0.000411 -0.000002 0.000002 29 H 0.423311 0.000661 -0.003832 -0.009406 0.000007 -0.000010 30 H 0.406372 -0.008743 -0.000270 -0.003499 -0.000001 -0.000003 31 H 0.012541 0.404695 0.007205 -0.000467 -0.000000 -0.000003 32 H 0.007149 0.426062 -0.003262 0.000099 0.000004 0.000054 33 H -0.013775 0.413501 -0.009922 0.000099 -0.000001 -0.000010 34 H 0.006743 -0.003900 0.457886 -0.030274 0.000294 0.000080 35 H -0.010528 -0.007666 0.426017 -0.038355 0.000083 0.000079 36 H -0.004139 0.000038 -0.012677 0.416385 0.000914 0.000555 37 H 0.000063 -0.000600 -0.029242 0.408920 0.004676 -0.004620 38 Ni 0.030475 -0.003430 -0.041336 -0.006170 0.005344 -0.000265 19 20 21 22 23 24 1 S 0.000095 0.000146 -0.000063 -0.000089 -0.000123 -0.000422 2 S 0.000216 0.000283 0.000004 0.000004 0.000020 0.000777 3 S -0.000115 -0.000660 -0.000010 0.000008 0.000001 -0.000062 4 S 0.017439 0.012265 0.000923 -0.000224 0.000219 0.001481 5 N -0.032090 -0.052628 -0.036177 -0.004905 0.005232 -0.000027 6 N 0.000624 -0.003169 0.008107 -0.032420 -0.020029 -0.028045 7 N 0.000030 -0.000021 0.000111 0.002214 0.000415 0.000127 8 C 0.403973 -0.006060 -0.002877 -0.000238 -0.000579 -0.000003 9 C -0.000052 0.440317 0.425016 -0.027646 -0.056260 -0.001817 10 C 0.000940 -0.027103 -0.038793 0.409133 0.393415 -0.021344 11 C -0.000131 -0.003851 -0.000292 0.003358 -0.009964 0.412648 12 C -0.000060 -0.000571 -0.000884 -0.006066 -0.001229 -0.009912 13 C 0.000032 -0.000195 0.000084 -0.008027 -0.004263 -0.001567 14 C 0.000006 -0.000013 0.000021 0.000173 0.000047 0.000033 15 C -0.002230 -0.000665 0.000545 -0.002790 0.000024 -0.000035 16 C 0.009736 0.006838 -0.012840 -0.003158 0.000530 -0.000023 17 H -0.014735 -0.003600 0.005361 -0.000064 -0.000052 -0.000003 18 H -0.011133 0.000366 -0.000334 0.000047 0.000027 0.000000 19 H 0.559235 0.004304 -0.001735 0.000005 0.000034 0.000007 20 H 0.004304 0.521565 0.011201 0.003338 -0.001169 0.000402 21 H -0.001735 0.011201 0.496778 0.002820 0.002005 0.000159 22 H 0.000005 0.003338 0.002820 0.537544 0.021946 0.001829 23 H 0.000034 -0.001169 0.002005 0.021946 0.542781 0.011149 24 H 0.000007 0.000402 0.000159 0.001829 0.011149 0.577338 25 H 0.000032 0.002445 0.000110 0.000222 -0.006279 -0.016357 26 H 0.000006 0.000074 -0.000015 -0.000874 -0.000436 -0.017274 27 H -0.000001 0.000029 0.000040 -0.000587 -0.000775 -0.004768 28 H 0.000001 -0.000027 0.000130 0.006104 0.005087 0.012062 29 H 0.000004 0.000093 0.000135 -0.005942 0.000244 -0.000106 30 H -0.000000 0.000020 -0.000007 0.000609 -0.000005 0.000081 31 H -0.000000 0.000001 0.000001 -0.000011 -0.000003 -0.000004 32 H -0.000004 -0.000003 -0.000001 0.000005 0.000000 -0.000000 33 H 0.000001 0.000001 -0.000000 -0.000021 -0.000001 -0.000001 34 H -0.000168 -0.000063 0.000003 0.000038 0.000007 -0.000001 35 H 0.000000 0.000028 0.000028 -0.000007 -0.000025 -0.000002 36 H -0.000570 0.000326 0.000563 -0.004666 0.000504 0.000006 37 H 0.000457 -0.000340 0.001492 0.000318 -0.000106 -0.000002 38 Ni -0.013272 -0.014313 0.004400 -0.003283 -0.000476 -0.000288 25 26 27 28 29 30 1 S 0.000066 0.000055 0.031561 0.001542 -0.000219 0.000395 2 S 0.000618 0.012880 -0.000191 -0.000067 0.000006 0.000009 3 S -0.000536 -0.001410 0.000337 0.000009 -0.000001 0.000001 4 S 0.010507 0.001117 0.000586 -0.000109 -0.000127 -0.000039 5 N -0.000110 0.000198 0.000424 0.000218 0.001104 0.000392 6 N -0.046487 -0.055406 -0.062294 -0.030767 -0.008327 0.005970 7 N 0.000039 -0.000114 -0.000319 0.009937 -0.044809 -0.026464 8 C 0.000054 -0.000005 0.000069 0.000023 0.000053 0.000052 9 C 0.003382 -0.001715 -0.000250 -0.001114 -0.003267 0.000233 10 C 0.008065 0.008565 0.010027 -0.022914 -0.000194 -0.000048 11 C 0.404504 0.401021 -0.006794 0.000098 -0.000358 -0.000615 12 C 0.004357 0.000229 0.405741 0.419345 -0.020330 -0.035644 13 C 0.000197 0.001052 -0.006052 -0.055343 0.423311 0.406372 14 C -0.000034 -0.000125 -0.005950 0.000082 0.000661 -0.008743 15 C 0.000091 -0.000093 0.001043 -0.000204 -0.003832 -0.000270 16 C -0.000572 0.000096 -0.000743 -0.000411 -0.009406 -0.003499 17 H -0.000014 -0.000001 0.000000 -0.000002 0.000007 -0.000001 18 H -0.000009 -0.000004 -0.000001 0.000002 -0.000010 -0.000003 19 H 0.000032 0.000006 -0.000001 0.000001 0.000004 -0.000000 20 H 0.002445 0.000074 0.000029 -0.000027 0.000093 0.000020 21 H 0.000110 -0.000015 0.000040 0.000130 0.000135 -0.000007 22 H 0.000222 -0.000874 -0.000587 0.006104 -0.005942 0.000609 23 H -0.006279 -0.000436 -0.000775 0.005087 0.000244 -0.000005 24 H -0.016357 -0.017274 -0.004768 0.012062 -0.000106 0.000081 25 H 0.583145 -0.015248 0.001323 -0.000876 0.000072 0.000039 26 H -0.015248 0.619280 0.004352 -0.002371 0.000002 -0.000040 27 H 0.001323 0.004352 0.547791 0.003591 0.005039 -0.002728 28 H -0.000876 -0.002371 0.003591 0.543474 -0.002533 0.001455 29 H 0.000072 0.000002 0.005039 -0.002533 0.523688 0.012679 30 H 0.000039 -0.000040 -0.002728 0.001455 0.012679 0.507491 31 H 0.000004 0.000056 0.003680 0.000049 0.000711 -0.005915 32 H -0.000001 -0.000015 -0.000312 0.000012 -0.000491 0.000481 33 H 0.000001 0.000010 0.000165 -0.000092 0.000741 0.003226 34 H -0.000003 -0.000007 0.000038 0.000044 0.000266 -0.000153 35 H 0.000002 0.000000 0.000027 -0.000066 0.001489 0.001594 36 H 0.000002 -0.000003 0.000067 0.000329 -0.005878 0.000658 37 H -0.000002 0.000000 0.000013 -0.000025 0.000948 -0.000070 38 Ni -0.004641 0.006230 -0.018912 -0.005943 0.004784 0.004787 31 32 33 34 35 36 1 S 0.018445 0.002495 0.002038 0.000095 -0.000139 -0.000101 2 S 0.000257 0.000313 -0.000041 0.000043 0.000003 0.000001 3 S 0.000177 -0.000050 0.000011 -0.000081 0.000001 0.000004 4 S 0.000161 0.000216 -0.000048 0.001386 -0.000102 -0.000001 5 N -0.000016 0.000315 0.000114 -0.006588 0.008622 -0.034519 6 N -0.000829 0.000240 -0.000242 0.000032 -0.000317 0.001527 7 N -0.029240 -0.047392 -0.030214 -0.053829 -0.038160 -0.003979 8 C 0.000016 -0.000057 -0.000029 0.000552 -0.000378 0.002147 9 C 0.000022 -0.000050 -0.000015 -0.000347 0.000029 -0.008372 10 C -0.000178 0.000059 0.000038 -0.000059 -0.000163 -0.004610 11 C -0.000006 0.000016 -0.000020 0.000039 0.000008 -0.000050 12 C -0.003176 -0.000714 -0.000118 -0.000038 -0.000832 -0.003601 13 C 0.012541 0.007149 -0.013775 0.006743 -0.010528 -0.004139 14 C 0.404695 0.426062 0.413501 -0.003900 -0.007666 0.000038 15 C 0.007205 -0.003262 -0.009922 0.457886 0.426017 -0.012677 16 C -0.000467 0.000099 0.000099 -0.030274 -0.038355 0.416385 17 H -0.000000 0.000004 -0.000001 0.000294 0.000083 0.000914 18 H -0.000003 0.000054 -0.000010 0.000080 0.000079 0.000555 19 H -0.000000 -0.000004 0.000001 -0.000168 0.000000 -0.000570 20 H 0.000001 -0.000003 0.000001 -0.000063 0.000028 0.000326 21 H 0.000001 -0.000001 -0.000000 0.000003 0.000028 0.000563 22 H -0.000011 0.000005 -0.000021 0.000038 -0.000007 -0.004666 23 H -0.000003 0.000000 -0.000001 0.000007 -0.000025 0.000504 24 H -0.000004 -0.000000 -0.000001 -0.000001 -0.000002 0.000006 25 H 0.000004 -0.000001 0.000001 -0.000003 0.000002 0.000002 26 H 0.000056 -0.000015 0.000010 -0.000007 0.000000 -0.000003 27 H 0.003680 -0.000312 0.000165 0.000038 0.000027 0.000067 28 H 0.000049 0.000012 -0.000092 0.000044 -0.000066 0.000329 29 H 0.000711 -0.000491 0.000741 0.000266 0.001489 -0.005878 30 H -0.005915 0.000481 0.003226 -0.000153 0.001594 0.000658 31 H 0.561282 -0.015720 -0.013919 0.000712 -0.000345 0.000032 32 H -0.015720 0.547245 -0.011725 0.000921 -0.000978 -0.000018 33 H -0.013919 -0.011725 0.550107 -0.003226 0.007981 0.000048 34 H 0.000712 0.000921 -0.003226 0.479087 0.010539 0.003234 35 H -0.000345 -0.000978 0.007981 0.010539 0.501316 0.002031 36 H 0.000032 -0.000018 0.000048 0.003234 0.002031 0.512163 37 H 0.000032 -0.000035 0.000030 -0.001669 0.000057 0.011071 38 Ni -0.015887 0.001522 0.008925 -0.013565 0.006694 0.000488 37 38 1 S -0.000074 0.052878 2 S 0.000000 -0.050116 3 S 0.000002 -0.051220 4 S 0.000041 0.051007 5 N -0.024846 0.142230 6 N -0.000287 -0.008753 7 N 0.005453 0.092423 8 C -0.016011 -0.025785 9 C -0.002225 -0.010918 10 C -0.001477 0.020663 11 C 0.000022 -0.010848 12 C 0.000136 -0.021375 13 C 0.000063 0.030475 14 C -0.000600 -0.003430 15 C -0.029242 -0.041336 16 C 0.408920 -0.006170 17 H 0.004676 0.005344 18 H -0.004620 -0.000265 19 H 0.000457 -0.013272 20 H -0.000340 -0.014313 21 H 0.001492 0.004400 22 H 0.000318 -0.003283 23 H -0.000106 -0.000476 24 H -0.000002 -0.000288 25 H -0.000002 -0.004641 26 H 0.000000 0.006230 27 H 0.000013 -0.018912 28 H -0.000025 -0.005943 29 H 0.000948 0.004784 30 H -0.000070 0.004787 31 H 0.000032 -0.015887 32 H -0.000035 0.001522 33 H 0.000030 0.008925 34 H -0.001669 -0.013565 35 H 0.000057 0.006694 36 H 0.011071 0.000488 37 H 0.501077 0.006137 38 Ni 0.006137 27.511826 Mulliken charges: 1 1 S -0.493866 2 S -0.140949 3 S -0.147377 4 S -0.514334 5 N 0.073902 6 N 0.066850 7 N 0.117286 8 C -0.122221 9 C -0.228445 10 C -0.131495 11 C -0.135313 12 C -0.184160 13 C -0.207056 14 C -0.127539 15 C -0.251179 16 C -0.173777 17 H 0.084642 18 H 0.095068 19 H 0.079120 20 H 0.110410 21 H 0.133993 22 H 0.111304 23 H 0.118086 24 H 0.083964 25 H 0.071892 26 H 0.039931 27 H 0.094733 28 H 0.119271 29 H 0.129791 30 H 0.137699 31 H 0.075643 32 H 0.093618 33 H 0.096381 34 H 0.151933 35 H 0.131436 36 H 0.130094 37 H 0.140682 38 Ni 0.369981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.493866 2 S -0.140949 3 S -0.147377 4 S -0.514334 5 N 0.073902 6 N 0.066850 7 N 0.117286 8 C 0.136609 9 C 0.015958 10 C 0.097895 11 C 0.060474 12 C 0.029844 13 C 0.060433 14 C 0.138104 15 C 0.032189 16 C 0.097000 38 Ni 0.369981 Electronic spatial extent (au): = 5207.1300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 16.2570 Y= -0.1739 Z= 0.5667 Tot= 16.2678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.7335 YY= -140.2347 ZZ= -137.9982 XY= 0.7067 XZ= -5.4756 YZ= -0.2380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4114 YY= 1.0874 ZZ= 3.3239 XY= 0.7067 XZ= -5.4756 YZ= -0.2380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 123.1154 YYY= -1.0499 ZZZ= -10.8218 XYY= 51.8633 XXY= 1.1648 XXZ= -5.9773 XZZ= 33.2747 YZZ= 1.7516 YYZ= -9.6612 XYZ= 4.0709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3794.2257 YYYY= -1951.1927 ZZZZ= -1493.8641 XXXY= 6.2917 XXXZ= -37.4668 YYYX= -0.8009 YYYZ= -3.5864 ZZZX= -23.7773 ZZZY= 6.0030 XXYY= -956.4832 XXZZ= -867.0894 YYZZ= -565.2105 XXYZ= -7.2016 YYXZ= -17.3963 ZZXY= 2.2646 N-N= 2.700558510436D+03 E-N=-1.399161403924D+04 KE= 3.609432520185D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-6-18\FOpt\RMN15L\def2TZVPP\C9H21N3Ni1S4\RZEPA\27-Feb-2026 \0\\# opt freq scf(qc) scrf=(cpcm,solvent=dichloromethane) def2tzvpp m n15l\\WIQLUD\\0,1\S,-1.3998591253,-1.5043271546,-0.7075951644\S,-3.145 1748298,-0.8700315158,0.175041566\S,-3.2232229852,0.9695201572,-0.7191 043534\S,-1.3969602796,1.6425276839,-0.0558020166\N,1.6392263749,1.483 8714164,-0.3296241309\N,0.9272941381,-0.3379652237,1.7928776751\N,1.63 64403633,-1.2647893942,-0.8776533959\C,1.4133878606,2.710950067,-1.142 2165294\C,1.7687285625,1.8783696852,1.1079742446\C,1.9613437608,0.6739 271842,2.0423316422\C,-0.1568313836,-0.2773723286,2.7700009462\C,1.414 5826044,-1.702398052,1.5996936954\C,2.297958242,-1.819739869,0.3556238 919\C,1.2815487762,-2.3954291556,-1.7738715863\C,2.5659037462,-0.38339 98583,-1.6400235806\C,2.9051713012,0.8517624974,-0.8294034936\H,2.2951 134211,3.374429856,-1.0625162127\H,1.267280118,2.4164659849,-2.1927418 878\H,0.5216536141,3.2404651039,-0.7898193239\H,0.8332572945,2.4028241 778,1.3720943665\H,2.6088353371,2.5935391427,1.2210670312\H,2.96387814 99,0.232858162,1.9250110511\H,1.9185925871,1.0419387614,3.0860142419\H ,0.1672323705,-0.6255751022,3.7755813407\H,-0.5142872724,0.7618616138, 2.8482201824\H,-0.996749216,-0.8978623321,2.4161066064\H,0.5231449675, -2.3420713432,1.4694218447\H,1.9858983853,-2.0873454021,2.4751269065\H ,3.2588111969,-1.308212998,0.5085062671\H,2.5417613625,-2.8820764944,0 .1866970682\H,0.6735890544,-3.12443497,-1.2211924491\H,0.7074206443,-2 .0151320504,-2.6313455712\H,2.205506175,-2.8885304229,-2.1303379816\H, 2.0383098285,-0.0950055322,-2.5667178828\H,3.4852358686,-0.9386452011, -1.917279962\H,3.5570880173,0.6115992944,0.0201020859\H,3.4631525911,1 .56642979,-1.455969736\Ni,0.1245533778,0.077911822,-0.4459743956\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-3620.5272009\RMSD=1.632e-10\RMSF=3. 142e-05\Dipole=6.3764802,-0.1662395,0.5252356\Quadrupole=-2.8586511,0. 8134564,2.0451947,0.8233104,-4.2919638,-0.1784884\PG=C01 [X(C9H21N3Ni1 S4)]\\@ The archive entry for this job was punched. A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 8 days 1 hours 55 minutes 55.4 seconds. Elapsed time: 0 days 12 hours 15 minutes 56.4 seconds. File lengths (MBytes): RWF= 952 Int= 0 D2E= 0 Chk= 64 Scr= 16 Normal termination of Gaussian 16 at Fri Feb 27 00:01:14 2026. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-72,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,8=3,38=6,98=1/8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "checkpoint.chk" ------ WIQLUD ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-1.3998591253,-1.5043271546,-0.7075951644 S,0,-3.1451748298,-0.8700315158,0.175041566 S,0,-3.2232229852,0.9695201572,-0.7191043534 S,0,-1.3969602796,1.6425276839,-0.0558020166 N,0,1.6392263749,1.4838714164,-0.3296241309 N,0,0.9272941381,-0.3379652237,1.7928776751 N,0,1.6364403633,-1.2647893942,-0.8776533959 C,0,1.4133878606,2.710950067,-1.1422165294 C,0,1.7687285625,1.8783696852,1.1079742446 C,0,1.9613437608,0.6739271842,2.0423316422 C,0,-0.1568313836,-0.2773723286,2.7700009462 C,0,1.4145826044,-1.702398052,1.5996936954 C,0,2.297958242,-1.819739869,0.3556238919 C,0,1.2815487762,-2.3954291556,-1.7738715863 C,0,2.5659037462,-0.3833998583,-1.6400235806 C,0,2.9051713012,0.8517624974,-0.8294034936 H,0,2.2951134211,3.374429856,-1.0625162127 H,0,1.267280118,2.4164659849,-2.1927418878 H,0,0.5216536141,3.2404651039,-0.7898193239 H,0,0.8332572945,2.4028241778,1.3720943665 H,0,2.6088353371,2.5935391427,1.2210670312 H,0,2.9638781499,0.232858162,1.9250110511 H,0,1.9185925871,1.0419387614,3.0860142419 H,0,0.1672323705,-0.6255751022,3.7755813407 H,0,-0.5142872724,0.7618616138,2.8482201824 H,0,-0.996749216,-0.8978623321,2.4161066064 H,0,0.5231449675,-2.3420713432,1.4694218447 H,0,1.9858983853,-2.0873454021,2.4751269065 H,0,3.2588111969,-1.308212998,0.5085062671 H,0,2.5417613625,-2.8820764944,0.1866970682 H,0,0.6735890544,-3.12443497,-1.2211924491 H,0,0.7074206443,-2.0151320504,-2.6313455712 H,0,2.205506175,-2.8885304229,-2.1303379816 H,0,2.0383098285,-0.0950055322,-2.5667178828 H,0,3.4852358686,-0.9386452011,-1.917279962 H,0,3.5570880173,0.6115992944,0.0201020859 H,0,3.4631525911,1.56642979,-1.455969736 Ni,0,0.1245533778,0.077911822,-0.4459743956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0561 calculate D2E/DX2 analytically ! ! R2 R(1,38) 2.2126 calculate D2E/DX2 analytically ! ! R3 R(2,3) 2.0468 calculate D2E/DX2 analytically ! ! R4 R(3,4) 2.0562 calculate D2E/DX2 analytically ! ! R5 R(4,38) 2.217 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.489 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4964 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5007 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4681 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.4607 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.4617 calculate D2E/DX2 analytically ! ! R12 R(6,38) 2.4145 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.5055 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.4858 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.4906 calculate D2E/DX2 analytically ! ! R16 R(7,38) 2.0676 calculate D2E/DX2 analytically ! ! R17 R(8,17) 1.1063 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.1008 calculate D2E/DX2 analytically ! ! R19 R(8,19) 1.0953 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.5365 calculate D2E/DX2 analytically ! ! R21 R(9,20) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(9,21) 1.1091 calculate D2E/DX2 analytically ! ! R23 R(10,22) 1.1015 calculate D2E/DX2 analytically ! ! R24 R(10,23) 1.1075 calculate D2E/DX2 analytically ! ! R25 R(11,24) 1.1124 calculate D2E/DX2 analytically ! ! R26 R(11,25) 1.1018 calculate D2E/DX2 analytically ! ! R27 R(11,26) 1.1026 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.5303 calculate D2E/DX2 analytically ! ! R29 R(12,27) 1.1049 calculate D2E/DX2 analytically ! ! R30 R(12,28) 1.114 calculate D2E/DX2 analytically ! ! R31 R(13,29) 1.0992 calculate D2E/DX2 analytically ! ! R32 R(13,30) 1.103 calculate D2E/DX2 analytically ! ! R33 R(14,31) 1.0984 calculate D2E/DX2 analytically ! ! R34 R(14,32) 1.0998 calculate D2E/DX2 analytically ! ! R35 R(14,33) 1.1063 calculate D2E/DX2 analytically ! ! R36 R(15,16) 1.5159 calculate D2E/DX2 analytically ! ! R37 R(15,34) 1.1047 calculate D2E/DX2 analytically ! ! R38 R(15,35) 1.1092 calculate D2E/DX2 analytically ! ! R39 R(16,36) 1.0974 calculate D2E/DX2 analytically ! ! R40 R(16,37) 1.1021 calculate D2E/DX2 analytically ! ! A1 A(2,1,38) 108.268 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 97.013 calculate D2E/DX2 analytically ! ! A3 A(2,3,4) 96.8558 calculate D2E/DX2 analytically ! ! A4 A(3,4,38) 108.7701 calculate D2E/DX2 analytically ! ! A5 A(8,5,9) 108.6732 calculate D2E/DX2 analytically ! ! A6 A(8,5,16) 107.0576 calculate D2E/DX2 analytically ! ! A7 A(9,5,16) 110.9777 calculate D2E/DX2 analytically ! ! A8 A(10,6,11) 112.3639 calculate D2E/DX2 analytically ! ! A9 A(10,6,12) 115.5335 calculate D2E/DX2 analytically ! ! A10 A(10,6,38) 105.843 calculate D2E/DX2 analytically ! ! A11 A(11,6,12) 111.997 calculate D2E/DX2 analytically ! ! A12 A(11,6,38) 111.4918 calculate D2E/DX2 analytically ! ! A13 A(12,6,38) 98.573 calculate D2E/DX2 analytically ! ! A14 A(13,7,14) 108.5769 calculate D2E/DX2 analytically ! ! A15 A(13,7,15) 111.2807 calculate D2E/DX2 analytically ! ! A16 A(13,7,38) 112.9326 calculate D2E/DX2 analytically ! ! A17 A(14,7,15) 106.8816 calculate D2E/DX2 analytically ! ! A18 A(14,7,38) 116.4526 calculate D2E/DX2 analytically ! ! A19 A(15,7,38) 100.2967 calculate D2E/DX2 analytically ! ! A20 A(5,8,17) 109.5135 calculate D2E/DX2 analytically ! ! A21 A(5,8,18) 108.6929 calculate D2E/DX2 analytically ! ! A22 A(5,8,19) 110.2612 calculate D2E/DX2 analytically ! ! A23 A(17,8,18) 109.571 calculate D2E/DX2 analytically ! ! A24 A(17,8,19) 109.6176 calculate D2E/DX2 analytically ! ! A25 A(18,8,19) 109.1664 calculate D2E/DX2 analytically ! ! A26 A(5,9,10) 112.856 calculate D2E/DX2 analytically ! ! A27 A(5,9,20) 106.3572 calculate D2E/DX2 analytically ! ! A28 A(5,9,21) 109.483 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 109.4495 calculate D2E/DX2 analytically ! ! A30 A(10,9,21) 110.3964 calculate D2E/DX2 analytically ! ! A31 A(20,9,21) 108.1189 calculate D2E/DX2 analytically ! ! A32 A(6,10,9) 110.4058 calculate D2E/DX2 analytically ! ! A33 A(6,10,22) 110.301 calculate D2E/DX2 analytically ! ! A34 A(6,10,23) 111.2209 calculate D2E/DX2 analytically ! ! A35 A(9,10,22) 111.2972 calculate D2E/DX2 analytically ! ! A36 A(9,10,23) 107.9239 calculate D2E/DX2 analytically ! ! A37 A(22,10,23) 105.5784 calculate D2E/DX2 analytically ! ! A38 A(6,11,24) 112.0547 calculate D2E/DX2 analytically ! ! A39 A(6,11,25) 109.1113 calculate D2E/DX2 analytically ! ! A40 A(6,11,26) 109.1061 calculate D2E/DX2 analytically ! ! A41 A(24,11,25) 109.0012 calculate D2E/DX2 analytically ! ! A42 A(24,11,26) 109.6276 calculate D2E/DX2 analytically ! ! A43 A(25,11,26) 107.8457 calculate D2E/DX2 analytically ! ! A44 A(6,12,13) 111.8063 calculate D2E/DX2 analytically ! ! A45 A(6,12,27) 106.6809 calculate D2E/DX2 analytically ! ! A46 A(6,12,28) 112.9348 calculate D2E/DX2 analytically ! ! A47 A(13,12,27) 108.9951 calculate D2E/DX2 analytically ! ! A48 A(13,12,28) 108.4405 calculate D2E/DX2 analytically ! ! A49 A(27,12,28) 107.8406 calculate D2E/DX2 analytically ! ! A50 A(7,13,12) 112.5845 calculate D2E/DX2 analytically ! ! A51 A(7,13,29) 109.0557 calculate D2E/DX2 analytically ! ! A52 A(7,13,30) 109.0685 calculate D2E/DX2 analytically ! ! A53 A(12,13,29) 110.8451 calculate D2E/DX2 analytically ! ! A54 A(12,13,30) 109.0239 calculate D2E/DX2 analytically ! ! A55 A(29,13,30) 106.0393 calculate D2E/DX2 analytically ! ! A56 A(7,14,31) 109.4967 calculate D2E/DX2 analytically ! ! A57 A(7,14,32) 109.3815 calculate D2E/DX2 analytically ! ! A58 A(7,14,33) 109.5149 calculate D2E/DX2 analytically ! ! A59 A(31,14,32) 109.4425 calculate D2E/DX2 analytically ! ! A60 A(31,14,33) 109.1817 calculate D2E/DX2 analytically ! ! A61 A(32,14,33) 109.8098 calculate D2E/DX2 analytically ! ! A62 A(7,15,16) 110.3561 calculate D2E/DX2 analytically ! ! A63 A(7,15,34) 106.5951 calculate D2E/DX2 analytically ! ! A64 A(7,15,35) 110.4051 calculate D2E/DX2 analytically ! ! A65 A(16,15,34) 110.0458 calculate D2E/DX2 analytically ! ! A66 A(16,15,35) 110.858 calculate D2E/DX2 analytically ! ! A67 A(34,15,35) 108.4722 calculate D2E/DX2 analytically ! ! A68 A(5,16,15) 109.4214 calculate D2E/DX2 analytically ! ! A69 A(5,16,36) 109.6036 calculate D2E/DX2 analytically ! ! A70 A(5,16,37) 110.0775 calculate D2E/DX2 analytically ! ! A71 A(15,16,36) 111.6286 calculate D2E/DX2 analytically ! ! A72 A(15,16,37) 109.7348 calculate D2E/DX2 analytically ! ! A73 A(36,16,37) 106.3339 calculate D2E/DX2 analytically ! ! A74 A(1,38,4) 93.0178 calculate D2E/DX2 analytically ! ! A75 A(1,38,6) 102.4463 calculate D2E/DX2 analytically ! ! A76 A(1,38,7) 90.8433 calculate D2E/DX2 analytically ! ! A77 A(4,38,6) 100.7507 calculate D2E/DX2 analytically ! ! A78 A(4,38,7) 175.4627 calculate D2E/DX2 analytically ! ! A79 A(6,38,7) 80.7137 calculate D2E/DX2 analytically ! ! D1 D(38,1,2,3) 50.222 calculate D2E/DX2 analytically ! ! D2 D(2,1,38,4) -19.7833 calculate D2E/DX2 analytically ! ! D3 D(2,1,38,6) 81.9248 calculate D2E/DX2 analytically ! ! D4 D(2,1,38,7) 162.6005 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -57.5295 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,38) 48.5765 calculate D2E/DX2 analytically ! ! D7 D(3,4,38,1) -17.6429 calculate D2E/DX2 analytically ! ! D8 D(3,4,38,6) -120.9217 calculate D2E/DX2 analytically ! ! D9 D(3,4,38,7) 130.6388 calculate D2E/DX2 analytically ! ! D10 D(9,5,8,17) 63.155 calculate D2E/DX2 analytically ! ! D11 D(9,5,8,18) -177.17 calculate D2E/DX2 analytically ! ! D12 D(9,5,8,19) -57.5429 calculate D2E/DX2 analytically ! ! D13 D(16,5,8,17) -56.7777 calculate D2E/DX2 analytically ! ! D14 D(16,5,8,18) 62.8974 calculate D2E/DX2 analytically ! ! D15 D(16,5,8,19) -177.4756 calculate D2E/DX2 analytically ! ! D16 D(8,5,9,10) 178.1882 calculate D2E/DX2 analytically ! ! D17 D(8,5,9,20) 58.1679 calculate D2E/DX2 analytically ! ! D18 D(8,5,9,21) -58.4239 calculate D2E/DX2 analytically ! ! D19 D(16,5,9,10) -64.3479 calculate D2E/DX2 analytically ! ! D20 D(16,5,9,20) 175.6318 calculate D2E/DX2 analytically ! ! D21 D(16,5,9,21) 59.04 calculate D2E/DX2 analytically ! ! D22 D(8,5,16,15) -105.978 calculate D2E/DX2 analytically ! ! D23 D(8,5,16,36) 131.3081 calculate D2E/DX2 analytically ! ! D24 D(8,5,16,37) 14.6907 calculate D2E/DX2 analytically ! ! D25 D(9,5,16,15) 135.5768 calculate D2E/DX2 analytically ! ! D26 D(9,5,16,36) 12.8629 calculate D2E/DX2 analytically ! ! D27 D(9,5,16,37) -103.7545 calculate D2E/DX2 analytically ! ! D28 D(11,6,10,9) -99.8691 calculate D2E/DX2 analytically ! ! D29 D(11,6,10,22) 136.7083 calculate D2E/DX2 analytically ! ! D30 D(11,6,10,23) 19.9124 calculate D2E/DX2 analytically ! ! D31 D(12,6,10,9) 129.9354 calculate D2E/DX2 analytically ! ! D32 D(12,6,10,22) 6.5128 calculate D2E/DX2 analytically ! ! D33 D(12,6,10,23) -110.2831 calculate D2E/DX2 analytically ! ! D34 D(38,6,10,9) 22.0394 calculate D2E/DX2 analytically ! ! D35 D(38,6,10,22) -101.3831 calculate D2E/DX2 analytically ! ! D36 D(38,6,10,23) 141.821 calculate D2E/DX2 analytically ! ! D37 D(10,6,11,24) -70.5146 calculate D2E/DX2 analytically ! ! D38 D(10,6,11,25) 50.2935 calculate D2E/DX2 analytically ! ! D39 D(10,6,11,26) 167.8916 calculate D2E/DX2 analytically ! ! D40 D(12,6,11,24) 61.4671 calculate D2E/DX2 analytically ! ! D41 D(12,6,11,25) -177.7247 calculate D2E/DX2 analytically ! ! D42 D(12,6,11,26) -60.1267 calculate D2E/DX2 analytically ! ! D43 D(38,6,11,24) 170.848 calculate D2E/DX2 analytically ! ! D44 D(38,6,11,25) -68.3439 calculate D2E/DX2 analytically ! ! D45 D(38,6,11,26) 49.2542 calculate D2E/DX2 analytically ! ! D46 D(10,6,12,13) -63.3543 calculate D2E/DX2 analytically ! ! D47 D(10,6,12,27) 177.5766 calculate D2E/DX2 analytically ! ! D48 D(10,6,12,28) 59.2775 calculate D2E/DX2 analytically ! ! D49 D(11,6,12,13) 166.2737 calculate D2E/DX2 analytically ! ! D50 D(11,6,12,27) 47.2046 calculate D2E/DX2 analytically ! ! D51 D(11,6,12,28) -71.0945 calculate D2E/DX2 analytically ! ! D52 D(38,6,12,13) 48.8546 calculate D2E/DX2 analytically ! ! D53 D(38,6,12,27) -70.2145 calculate D2E/DX2 analytically ! ! D54 D(38,6,12,28) 171.4864 calculate D2E/DX2 analytically ! ! D55 D(10,6,38,1) 179.5371 calculate D2E/DX2 analytically ! ! D56 D(10,6,38,4) -84.9089 calculate D2E/DX2 analytically ! ! D57 D(10,6,38,7) 90.7299 calculate D2E/DX2 analytically ! ! D58 D(11,6,38,1) -57.9966 calculate D2E/DX2 analytically ! ! D59 D(11,6,38,4) 37.5574 calculate D2E/DX2 analytically ! ! D60 D(11,6,38,7) -146.8037 calculate D2E/DX2 analytically ! ! D61 D(12,6,38,1) 59.8078 calculate D2E/DX2 analytically ! ! D62 D(12,6,38,4) 155.3617 calculate D2E/DX2 analytically ! ! D63 D(12,6,38,7) -28.9994 calculate D2E/DX2 analytically ! ! D64 D(14,7,13,12) -109.2465 calculate D2E/DX2 analytically ! ! D65 D(14,7,13,29) 127.2895 calculate D2E/DX2 analytically ! ! D66 D(14,7,13,30) 11.9054 calculate D2E/DX2 analytically ! ! D67 D(15,7,13,12) 133.387 calculate D2E/DX2 analytically ! ! D68 D(15,7,13,29) 9.923 calculate D2E/DX2 analytically ! ! D69 D(15,7,13,30) -105.4611 calculate D2E/DX2 analytically ! ! D70 D(38,7,13,12) 21.4814 calculate D2E/DX2 analytically ! ! D71 D(38,7,13,29) -101.9827 calculate D2E/DX2 analytically ! ! D72 D(38,7,13,30) 142.6332 calculate D2E/DX2 analytically ! ! D73 D(13,7,14,31) 54.4163 calculate D2E/DX2 analytically ! ! D74 D(13,7,14,32) 174.3418 calculate D2E/DX2 analytically ! ! D75 D(13,7,14,33) -65.2715 calculate D2E/DX2 analytically ! ! D76 D(15,7,14,31) 174.5569 calculate D2E/DX2 analytically ! ! D77 D(15,7,14,32) -65.5175 calculate D2E/DX2 analytically ! ! D78 D(15,7,14,33) 54.8691 calculate D2E/DX2 analytically ! ! D79 D(38,7,14,31) -74.3655 calculate D2E/DX2 analytically ! ! D80 D(38,7,14,32) 45.5601 calculate D2E/DX2 analytically ! ! D81 D(38,7,14,33) 165.9467 calculate D2E/DX2 analytically ! ! D82 D(13,7,15,16) -65.499 calculate D2E/DX2 analytically ! ! D83 D(13,7,15,34) 175.0244 calculate D2E/DX2 analytically ! ! D84 D(13,7,15,35) 57.4039 calculate D2E/DX2 analytically ! ! D85 D(14,7,15,16) 176.1099 calculate D2E/DX2 analytically ! ! D86 D(14,7,15,34) 56.6333 calculate D2E/DX2 analytically ! ! D87 D(14,7,15,35) -60.9872 calculate D2E/DX2 analytically ! ! D88 D(38,7,15,16) 54.2213 calculate D2E/DX2 analytically ! ! D89 D(38,7,15,34) -65.2553 calculate D2E/DX2 analytically ! ! D90 D(38,7,15,35) 177.1241 calculate D2E/DX2 analytically ! ! D91 D(13,7,38,1) -98.1319 calculate D2E/DX2 analytically ! ! D92 D(13,7,38,4) 113.5411 calculate D2E/DX2 analytically ! ! D93 D(13,7,38,6) 4.3425 calculate D2E/DX2 analytically ! ! D94 D(14,7,38,1) 28.5145 calculate D2E/DX2 analytically ! ! D95 D(14,7,38,4) -119.8125 calculate D2E/DX2 analytically ! ! D96 D(14,7,38,6) 130.9889 calculate D2E/DX2 analytically ! ! D97 D(15,7,38,1) 143.3524 calculate D2E/DX2 analytically ! ! D98 D(15,7,38,4) -4.9745 calculate D2E/DX2 analytically ! ! D99 D(15,7,38,6) -114.1731 calculate D2E/DX2 analytically ! ! D100 D(5,9,10,6) -51.1861 calculate D2E/DX2 analytically ! ! D101 D(5,9,10,22) 71.6566 calculate D2E/DX2 analytically ! ! D102 D(5,9,10,23) -172.937 calculate D2E/DX2 analytically ! ! D103 D(20,9,10,6) 67.0408 calculate D2E/DX2 analytically ! ! D104 D(20,9,10,22) -170.1165 calculate D2E/DX2 analytically ! ! D105 D(20,9,10,23) -54.7101 calculate D2E/DX2 analytically ! ! D106 D(21,9,10,6) -174.0664 calculate D2E/DX2 analytically ! ! D107 D(21,9,10,22) -51.2237 calculate D2E/DX2 analytically ! ! D108 D(21,9,10,23) 64.1827 calculate D2E/DX2 analytically ! ! D109 D(6,12,13,7) -52.2371 calculate D2E/DX2 analytically ! ! D110 D(6,12,13,29) 70.2254 calculate D2E/DX2 analytically ! ! D111 D(6,12,13,30) -173.4144 calculate D2E/DX2 analytically ! ! D112 D(27,12,13,7) 65.4535 calculate D2E/DX2 analytically ! ! D113 D(27,12,13,29) -172.0841 calculate D2E/DX2 analytically ! ! D114 D(27,12,13,30) -55.7239 calculate D2E/DX2 analytically ! ! D115 D(28,12,13,7) -177.3958 calculate D2E/DX2 analytically ! ! D116 D(28,12,13,29) -54.9334 calculate D2E/DX2 analytically ! ! D117 D(28,12,13,30) 61.4268 calculate D2E/DX2 analytically ! ! D118 D(7,15,16,5) -50.4556 calculate D2E/DX2 analytically ! ! D119 D(7,15,16,36) 71.0442 calculate D2E/DX2 analytically ! ! D120 D(7,15,16,37) -171.3327 calculate D2E/DX2 analytically ! ! D121 D(34,15,16,5) 66.9093 calculate D2E/DX2 analytically ! ! D122 D(34,15,16,36) -171.5909 calculate D2E/DX2 analytically ! ! D123 D(34,15,16,37) -53.9678 calculate D2E/DX2 analytically ! ! D124 D(35,15,16,5) -173.0935 calculate D2E/DX2 analytically ! ! D125 D(35,15,16,36) -51.5937 calculate D2E/DX2 analytically ! ! D126 D(35,15,16,37) 66.0294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.399859 -1.504327 -0.707595 2 16 0 -3.145175 -0.870032 0.175042 3 16 0 -3.223223 0.969520 -0.719104 4 16 0 -1.396960 1.642528 -0.055802 5 7 0 1.639226 1.483871 -0.329624 6 7 0 0.927294 -0.337965 1.792878 7 7 0 1.636440 -1.264789 -0.877653 8 6 0 1.413388 2.710950 -1.142217 9 6 0 1.768729 1.878370 1.107974 10 6 0 1.961344 0.673927 2.042332 11 6 0 -0.156831 -0.277372 2.770001 12 6 0 1.414583 -1.702398 1.599694 13 6 0 2.297958 -1.819740 0.355624 14 6 0 1.281549 -2.395429 -1.773872 15 6 0 2.565904 -0.383400 -1.640024 16 6 0 2.905171 0.851762 -0.829403 17 1 0 2.295113 3.374430 -1.062516 18 1 0 1.267280 2.416466 -2.192742 19 1 0 0.521654 3.240465 -0.789819 20 1 0 0.833257 2.402824 1.372094 21 1 0 2.608835 2.593539 1.221067 22 1 0 2.963878 0.232858 1.925011 23 1 0 1.918593 1.041939 3.086014 24 1 0 0.167232 -0.625575 3.775581 25 1 0 -0.514287 0.761862 2.848220 26 1 0 -0.996749 -0.897862 2.416107 27 1 0 0.523145 -2.342071 1.469422 28 1 0 1.985898 -2.087345 2.475127 29 1 0 3.258811 -1.308213 0.508506 30 1 0 2.541761 -2.882076 0.186697 31 1 0 0.673589 -3.124435 -1.221192 32 1 0 0.707421 -2.015132 -2.631346 33 1 0 2.205506 -2.888530 -2.130338 34 1 0 2.038310 -0.095006 -2.566718 35 1 0 3.485236 -0.938645 -1.917280 36 1 0 3.557088 0.611599 0.020102 37 1 0 3.463153 1.566430 -1.455970 38 28 0 0.124553 0.077912 -0.445974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.056090 0.000000 3 S 3.073224 2.046836 0.000000 4 S 3.213649 3.069609 2.056245 0.000000 5 N 4.278812 5.355935 4.905065 3.052635 0.000000 6 N 3.609488 4.414237 5.024576 3.569612 2.886339 7 N 3.050477 4.912010 5.351038 4.281291 2.802763 8 C 5.086435 5.944669 4.970891 3.196855 1.488970 9 C 4.977839 5.707059 5.392940 3.381062 1.496359 10 C 4.858454 5.652178 5.881551 4.076587 2.527042 11 C 3.891556 4.001907 4.809507 3.634432 3.991927 12 C 3.644708 4.849109 5.833113 4.672683 3.731628 13 C 3.860541 5.528314 6.278412 5.080255 3.437636 14 C 3.020092 5.071586 5.720873 5.141135 4.154847 15 C 4.225302 6.012295 6.016018 4.724239 2.462231 16 C 4.909102 6.370257 6.130518 4.442083 1.500652 17 H 6.130339 7.010259 6.029391 4.200520 2.131087 18 H 4.969096 5.989760 4.942659 3.501952 2.116432 19 H 5.119768 5.592206 4.380216 2.602550 2.132222 20 H 4.957595 5.288898 4.783566 2.755142 2.095210 21 H 6.048295 6.796994 6.357248 4.310593 2.139193 22 H 5.384295 6.449751 6.768622 4.992765 2.898813 23 H 5.646863 6.145822 6.397065 4.607017 3.455421 24 H 4.829788 4.898539 5.851642 4.719162 4.844506 25 H 4.308558 4.090297 4.484112 3.160384 3.906100 26 H 3.207462 3.104655 4.274792 3.567083 4.489996 27 H 3.023105 4.159194 5.458164 4.678690 4.372647 28 H 4.683266 5.753274 6.832458 5.635715 4.554163 29 H 4.818773 6.427615 6.979388 5.540895 3.334854 30 H 4.270167 6.032388 6.992161 6.003697 4.488057 31 H 2.680992 4.649168 5.674302 5.326278 4.792060 32 H 2.898683 4.901995 5.292899 4.943715 4.290595 33 H 4.115686 6.165947 6.807880 6.149142 4.762472 34 H 4.154940 5.914932 5.677202 4.596172 2.767076 35 H 5.064335 6.953047 7.076732 5.827812 3.434674 36 H 5.438567 6.865826 6.829872 5.060748 2.135734 37 H 5.799870 7.229560 6.753287 5.058355 2.145269 38 Ni 2.212636 3.460546 3.475223 2.217039 2.069902 6 7 8 9 10 6 N 0.000000 7 N 2.914383 0.000000 8 C 4.259924 3.990771 0.000000 9 C 2.467640 3.720170 2.425452 0.000000 10 C 1.468132 3.520014 3.819825 1.536491 0.000000 11 C 1.460743 4.182846 5.167311 3.334267 2.433339 12 C 1.461659 2.525464 5.195740 3.631681 2.478265 13 C 2.477917 1.505506 4.853158 3.810791 3.029302 14 C 4.132839 1.485766 5.146987 5.177619 4.944338 15 C 3.804197 1.490623 3.339327 3.647270 3.878553 16 C 3.493395 2.468157 2.404131 2.469586 3.028085 17 H 4.879148 4.689390 1.106344 2.688179 4.128462 18 H 4.856711 3.926497 1.100760 3.381675 4.631848 19 H 4.431708 4.641959 1.095336 2.648041 4.084226 20 H 2.774496 4.376969 2.598702 1.104499 2.170457 21 H 3.427574 4.498542 2.651035 1.109070 2.186008 22 H 2.119192 3.443830 4.237080 2.191721 1.101536 23 H 2.135184 4.594700 4.573704 2.152840 1.107490 24 H 2.142785 4.921358 6.072070 3.993827 2.812774 25 H 2.097981 4.755531 4.841329 3.080131 2.604983 26 H 2.098533 4.232869 5.611947 4.131167 3.370541 27 H 2.069880 2.812246 5.757275 4.415229 3.390116 28 H 2.155560 3.469849 6.036272 4.200377 2.795092 29 H 2.833189 2.134341 4.720609 3.568475 2.822219 30 H 3.414502 2.137303 5.858428 4.910008 4.052829 31 H 4.112590 2.122118 5.882623 5.626047 5.170731 32 H 4.736558 2.121680 5.005172 5.501658 5.535939 33 H 4.850859 2.128283 5.740907 5.779341 5.491984 34 H 4.505492 2.093521 3.208289 4.179742 4.673384 35 H 4.546334 2.145982 4.267648 4.475951 4.538850 36 H 3.310623 2.831199 3.217718 2.446713 2.576761 37 H 4.540078 3.418644 2.368523 3.089043 3.910256 38 Ni 2.414499 2.067606 3.013094 2.891318 3.149714 11 12 13 14 15 11 C 0.000000 12 C 2.422738 0.000000 13 C 3.772811 1.530304 0.000000 14 C 5.215542 3.446583 2.428839 0.000000 15 C 5.183902 3.682535 2.473353 2.390762 0.000000 16 C 4.858654 3.827023 2.984949 3.751323 1.515861 17 H 5.834028 5.799731 5.384285 5.901238 3.811578 18 H 5.823545 5.600831 5.049941 4.830113 3.135470 19 H 5.050529 5.562283 5.483883 5.771404 4.246670 20 H 3.180860 4.152420 4.583515 5.755111 4.453983 21 H 4.276709 4.474894 4.508067 5.968346 4.129146 22 H 3.273098 2.500273 2.668255 4.839407 3.639729 23 H 2.479482 3.161417 3.973431 5.986636 4.978558 24 H 1.112409 2.729454 4.202634 5.930473 5.927989 25 H 1.101771 3.369263 4.559213 5.878541 5.562691 26 H 1.102593 2.669893 3.993813 4.998926 5.423040 27 H 2.533151 1.104904 2.159476 3.331212 4.204510 28 H 2.820327 1.113988 2.159001 4.317987 4.491581 29 H 4.224169 2.178819 1.099214 3.209494 2.439586 30 H 4.554157 2.158410 1.102967 2.380922 3.095299 31 H 4.972423 3.244790 2.612882 1.098416 3.357015 32 H 5.739450 4.301113 3.389686 1.099778 2.664438 33 H 6.034245 3.993195 2.707557 1.106307 2.577979 34 H 5.773428 4.509072 3.403264 2.548184 1.104667 35 H 5.972649 4.152111 2.711466 2.645567 1.109207 36 H 4.705891 3.527042 2.758513 4.175960 2.174508 37 H 5.861972 4.921276 4.013190 4.533959 2.154244 38 Ni 3.247753 3.003071 2.994550 3.036341 2.756584 16 17 18 19 20 16 C 0.000000 17 H 2.605832 0.000000 18 H 2.643800 1.803204 0.000000 19 H 3.374703 1.799297 1.789728 0.000000 20 H 3.397825 3.001395 3.591186 2.339361 0.000000 21 H 2.706664 2.433714 3.672222 2.969597 1.792166 22 H 2.823701 4.386575 4.960088 4.730800 3.090957 23 H 4.042277 4.774158 5.493523 4.669801 2.442843 24 H 5.557402 6.628356 6.788593 5.992893 3.923205 25 H 5.022519 5.478330 5.596695 4.522387 2.586036 26 H 5.368380 6.417917 6.111635 5.450620 3.915791 27 H 4.599915 6.498382 6.050525 6.022365 4.756015 28 H 4.517006 6.514716 6.526081 6.417901 4.765174 29 H 2.565260 5.032293 5.013599 5.465176 4.516735 30 H 3.886654 6.384766 5.946477 6.520731 5.679289 31 H 4.576418 6.699982 5.656674 6.381310 6.107473 32 H 4.036854 5.833470 4.488304 5.571986 5.963363 33 H 4.021412 6.353971 5.387685 6.495917 6.492190 34 H 2.160111 3.790192 2.653645 4.072220 4.817214 35 H 2.173824 4.555176 4.031374 5.245851 5.386872 36 H 1.097421 3.224574 3.660252 4.096434 3.529253 37 H 1.102124 2.188147 2.467235 3.449430 3.951437 38 Ni 2.911649 3.994807 3.134622 3.205879 3.035268 21 22 23 24 25 21 H 0.000000 22 H 2.488857 0.000000 23 H 2.522286 1.759307 0.000000 24 H 4.780132 3.461610 2.514631 0.000000 25 H 3.969454 3.637278 2.460466 1.802623 0.000000 26 H 5.159287 4.148044 3.565224 1.810294 1.781622 27 H 5.363957 3.577010 4.001521 2.896792 3.551303 28 H 4.885836 2.577289 3.189065 2.671236 3.808951 29 H 4.019189 2.113852 3.736703 4.549465 4.898545 30 H 5.572862 3.592038 4.918564 4.859041 5.449901 31 H 6.511915 5.139595 6.120517 5.609674 5.751041 32 H 6.300501 5.559267 6.595515 6.578099 6.263378 33 H 6.437987 5.173398 6.537678 6.644954 6.746012 34 H 4.679860 4.597804 5.767179 6.633792 6.047440 35 H 4.805583 4.050609 5.604466 6.596653 6.449643 36 H 2.503914 2.030769 3.502810 5.208200 4.959529 37 H 2.991879 3.668613 4.826010 6.560267 5.915523 38 Ni 3.908844 3.702343 4.077115 4.279982 3.424562 26 27 28 29 30 26 H 0.000000 27 H 2.300441 0.000000 28 H 3.211626 1.793314 0.000000 29 H 4.681573 3.078326 2.468795 0.000000 30 H 4.629085 2.451897 2.485456 1.759195 0.000000 31 H 4.580131 2.806088 4.057153 3.601929 2.351799 32 H 5.443277 4.117905 5.264578 4.107067 3.472429 33 H 5.906552 4.010889 4.679790 3.251208 2.341316 34 H 5.889372 4.861631 5.421472 3.523989 3.950003 35 H 6.234428 4.713103 4.781293 2.464201 3.015591 36 H 5.362532 4.475434 3.972416 2.003294 3.642034 37 H 6.399721 5.698942 5.566496 3.487763 4.830789 38 Ni 3.225052 3.111902 4.084823 3.557520 3.873590 31 32 33 34 35 31 H 0.000000 32 H 1.794500 0.000000 33 H 1.796933 1.805019 0.000000 34 H 3.584738 2.337163 2.832342 0.000000 35 H 3.628715 3.063490 2.342041 1.796411 0.000000 36 H 4.879890 4.695796 4.324589 3.081820 2.482311 37 H 5.462691 4.669385 4.677939 2.454446 2.547292 38 Ni 3.340274 3.081625 3.995901 2.861803 3.806877 36 37 38 36 H 0.000000 37 H 1.760487 0.000000 38 Ni 3.504903 3.792364 0.000000 Stoichiometry C9H21N3NiS4 Framework group C1[X(C9H21N3NiS4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.486584 -1.563101 -0.498599 2 16 0 -3.195821 -0.896828 0.429891 3 16 0 -3.341151 0.886596 -0.564000 4 16 0 -1.494280 1.616234 -0.030297 5 7 0 1.527112 1.473782 -0.441973 6 7 0 0.942147 -0.228699 1.814201 7 7 0 1.534602 -1.302012 -0.829778 8 6 0 1.246237 2.649005 -1.312026 9 6 0 1.720187 1.952689 0.962470 10 6 0 1.973421 0.806806 1.954252 11 6 0 -0.094554 -0.122677 2.837813 12 6 0 1.437714 -1.596877 1.676542 13 6 0 2.261860 -1.777206 0.399790 14 6 0 1.152189 -2.486600 -1.640957 15 6 0 2.414605 -0.456817 -1.686048 16 6 0 2.775915 0.826960 -0.965490 17 1 0 2.121866 3.325221 -1.313736 18 1 0 1.053821 2.292310 -2.335460 19 1 0 0.365474 3.188757 -0.947768 20 1 0 0.791572 2.481787 1.241123 21 1 0 2.555163 2.682012 0.993102 22 1 0 2.974951 0.370202 1.813906 23 1 0 1.975907 1.234518 2.975815 24 1 0 0.281992 -0.408292 3.844834 25 1 0 -0.461639 0.915538 2.873271 26 1 0 -0.942156 -0.771512 2.561596 27 1 0 0.549642 -2.252376 1.626924 28 1 0 2.055449 -1.924157 2.543871 29 1 0 3.222051 -1.247582 0.475965 30 1 0 2.511388 -2.844960 0.280747 31 1 0 0.581202 -3.188517 -1.018218 32 1 0 0.532569 -2.162945 -2.489974 33 1 0 2.064456 -2.989900 -2.012941 34 1 0 1.839362 -0.228447 -2.601052 35 1 0 3.326880 -1.017587 -1.975239 36 1 0 3.470981 0.643546 -0.136288 37 1 0 3.293631 1.509736 -1.658647 38 28 0 0.027441 0.047608 -0.403178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4532108 0.2771462 0.2519708 Standard basis: def2TZVPP (5D, 7F) There are 1019 symmetry adapted cartesian basis functions of A symmetry. There are 898 symmetry adapted basis functions of A symmetry. 898 basis functions, 1375 primitive gaussians, 1019 cartesian basis functions 94 alpha electrons 94 beta electrons nuclear repulsion energy 2700.5585104364 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51023 LenP2D= 106106. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 898 RedAO= T EigKep= 4.90D-05 NBF= 898 NBsUse= 898 1.00D-06 EigRej= -1.00D+00 NBFU= 898 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Inv3: Mode=1 IEnd= 18228675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1522 1240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1948 1922. Error on total polarization charges = 0.02141 SCF Done: E(RMN15L) = -3620.52720086 a.u. after 1 cycles Convg = 0.6347D-07 1 Fock formations. S**2 = 0.0000 -V/T = 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 898 NBasis= 898 NAE= 94 NBE= 94 NFC= 0 NFV= 0 NROrb= 898 NOA= 94 NOB= 94 NVA= 804 NVB= 804 **** Warning!!: The largest alpha MO coefficient is 0.21469300D+02 **** Warning!!: The smallest alpha delta epsilon is 0.37248961D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51023 LenP2D= 106106. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 9 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 39 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.56D-14 1.00D-09 XBig12= 5.20D+02 1.19D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.56D-14 1.00D-09 XBig12= 9.25D+02 1.54D+01. 114 vectors produced by pass 2 Test12= 7.56D-14 1.00D-09 XBig12= 8.82D+00 2.12D-01. 114 vectors produced by pass 3 Test12= 7.56D-14 1.00D-09 XBig12= 7.62D-02 2.48D-02. 114 vectors produced by pass 4 Test12= 7.56D-14 1.00D-09 XBig12= 3.00D-04 1.31D-03. 114 vectors produced by pass 5 Test12= 7.56D-14 1.00D-09 XBig12= 1.23D-06 8.28D-05. 47 vectors produced by pass 6 Test12= 7.56D-14 1.00D-09 XBig12= 3.12D-09 4.43D-06. 3 vectors produced by pass 7 Test12= 7.56D-14 1.00D-09 XBig12= 8.26D-12 1.51D-07. 3 vectors produced by pass 8 Test12= 7.56D-14 1.00D-09 XBig12= 1.93D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 737 with 117 vectors. Isotropic polarizability for W= 0.000000 348.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -299.32326 -88.60828 -88.60811 -88.56859 -88.56508 Alpha occ. eigenvalues -- -35.51711 -31.10492 -31.10346 -31.07179 -14.32532 Alpha occ. eigenvalues -- -14.32520 -14.27452 -10.19021 -10.18731 -10.18433 Alpha occ. eigenvalues -- -10.18378 -10.17873 -10.17582 -10.17305 -10.17080 Alpha occ. eigenvalues -- -10.15695 -7.94152 -7.94126 -7.90378 -7.90054 Alpha occ. eigenvalues -- -5.88278 -5.88245 -5.87818 -5.87795 -5.86942 Alpha occ. eigenvalues -- -5.86911 -5.84560 -5.84238 -5.83756 -5.83447 Alpha occ. eigenvalues -- -5.83359 -5.83009 -3.97703 -2.59186 -2.58967 Alpha occ. eigenvalues -- -2.54221 -0.98455 -0.95801 -0.94411 -0.79758 Alpha occ. eigenvalues -- -0.77718 -0.77124 -0.74655 -0.70107 -0.68261 Alpha occ. eigenvalues -- -0.67866 -0.64834 -0.63845 -0.61722 -0.58308 Alpha occ. eigenvalues -- -0.57109 -0.52929 -0.51040 -0.49920 -0.48169 Alpha occ. eigenvalues -- -0.47592 -0.46807 -0.46515 -0.43749 -0.43371 Alpha occ. eigenvalues -- -0.42898 -0.40381 -0.39665 -0.39476 -0.38406 Alpha occ. eigenvalues -- -0.38078 -0.37642 -0.36320 -0.35951 -0.35348 Alpha occ. eigenvalues -- -0.34658 -0.34493 -0.34327 -0.34125 -0.32571 Alpha occ. eigenvalues -- -0.32398 -0.30633 -0.29389 -0.28971 -0.27306 Alpha occ. eigenvalues -- -0.24428 -0.23617 -0.23089 -0.21112 -0.20730 Alpha occ. eigenvalues -- -0.18863 -0.17208 -0.16142 -0.14255 Alpha virt. eigenvalues -- -0.10530 -0.02933 -0.02452 -0.00867 0.00895 Alpha virt. eigenvalues -- 0.02514 0.03181 0.03921 0.04300 0.05738 Alpha virt. eigenvalues -- 0.06128 0.06579 0.07411 0.08041 0.08352 Alpha virt. eigenvalues -- 0.08912 0.09225 0.09649 0.09775 0.09933 Alpha virt. eigenvalues -- 0.10804 0.10888 0.11361 0.11572 0.12296 Alpha virt. eigenvalues -- 0.12768 0.13463 0.14303 0.14610 0.15103 Alpha virt. eigenvalues -- 0.15330 0.16669 0.16851 0.16858 0.17926 Alpha virt. eigenvalues -- 0.18226 0.18826 0.19002 0.19278 0.20234 Alpha virt. eigenvalues -- 0.20685 0.21850 0.22544 0.22767 0.23226 Alpha virt. eigenvalues -- 0.23535 0.24118 0.24152 0.24803 0.25305 Alpha virt. eigenvalues -- 0.25938 0.26411 0.27389 0.27828 0.29140 Alpha virt. eigenvalues -- 0.29154 0.29867 0.29925 0.30124 0.30834 Alpha virt. eigenvalues -- 0.31589 0.31961 0.32814 0.33418 0.33710 Alpha virt. eigenvalues -- 0.33942 0.34640 0.34849 0.35676 0.36186 Alpha virt. eigenvalues -- 0.36705 0.37159 0.37659 0.37988 0.38489 Alpha virt. eigenvalues -- 0.39113 0.39495 0.39824 0.40255 0.41178 Alpha virt. eigenvalues -- 0.41304 0.41449 0.41787 0.42220 0.42586 Alpha virt. eigenvalues -- 0.42806 0.43454 0.43815 0.43871 0.44771 Alpha virt. eigenvalues -- 0.45113 0.45611 0.45692 0.46021 0.46365 Alpha virt. eigenvalues -- 0.46493 0.46834 0.47452 0.47790 0.48896 Alpha virt. eigenvalues -- 0.48986 0.49557 0.49906 0.50503 0.50579 Alpha virt. eigenvalues -- 0.51241 0.51584 0.52300 0.52848 0.52988 Alpha virt. eigenvalues -- 0.53728 0.54256 0.55088 0.57347 0.57537 Alpha virt. eigenvalues -- 0.57842 0.58555 0.59708 0.60010 0.60476 Alpha virt. eigenvalues -- 0.61752 0.62471 0.63408 0.63846 0.65021 Alpha virt. eigenvalues -- 0.66235 0.66639 0.66771 0.68212 0.68787 Alpha virt. eigenvalues -- 0.69525 0.70093 0.70771 0.71997 0.72660 Alpha virt. eigenvalues -- 0.73665 0.74617 0.75183 0.76125 0.76781 Alpha virt. eigenvalues -- 0.77296 0.78101 0.78390 0.80526 0.80893 Alpha virt. eigenvalues -- 0.82183 0.82681 0.82937 0.84269 0.84304 Alpha virt. eigenvalues -- 0.85562 0.86093 0.87296 0.88564 0.89287 Alpha virt. eigenvalues -- 0.90794 0.91280 0.91764 0.91910 0.92569 Alpha virt. eigenvalues -- 0.93449 0.94370 0.94936 0.95579 0.96153 Alpha virt. eigenvalues -- 0.97753 0.98287 0.98894 0.99978 1.00928 Alpha virt. eigenvalues -- 1.01195 1.01913 1.02797 1.03529 1.04431 Alpha virt. eigenvalues -- 1.04682 1.05216 1.06962 1.07240 1.08068 Alpha virt. eigenvalues -- 1.08411 1.09004 1.09421 1.10204 1.10392 Alpha virt. eigenvalues -- 1.11111 1.12511 1.13119 1.13999 1.14610 Alpha virt. eigenvalues -- 1.14967 1.15797 1.16320 1.17251 1.18632 Alpha virt. eigenvalues -- 1.19585 1.20382 1.21282 1.22201 1.22394 Alpha virt. eigenvalues -- 1.22814 1.23380 1.23914 1.24144 1.24322 Alpha virt. eigenvalues -- 1.25140 1.25523 1.27193 1.28091 1.28371 Alpha virt. eigenvalues -- 1.28565 1.29883 1.31058 1.32178 1.32622 Alpha virt. eigenvalues -- 1.33461 1.34196 1.34573 1.35060 1.36430 Alpha virt. eigenvalues -- 1.37213 1.38028 1.38625 1.40166 1.40907 Alpha virt. eigenvalues -- 1.42362 1.42668 1.43497 1.43776 1.44312 Alpha virt. eigenvalues -- 1.45578 1.45833 1.46343 1.48010 1.48570 Alpha virt. eigenvalues -- 1.48833 1.49085 1.50286 1.51071 1.51205 Alpha virt. eigenvalues -- 1.51683 1.52058 1.52851 1.53247 1.53780 Alpha virt. eigenvalues -- 1.54470 1.55192 1.55712 1.56242 1.56484 Alpha virt. eigenvalues -- 1.56705 1.57858 1.58166 1.59166 1.59805 Alpha virt. eigenvalues -- 1.60299 1.60842 1.61797 1.61898 1.62735 Alpha virt. eigenvalues -- 1.63302 1.63573 1.64061 1.64469 1.64546 Alpha virt. eigenvalues -- 1.65557 1.66554 1.67580 1.67954 1.68527 Alpha virt. eigenvalues -- 1.69335 1.70021 1.70519 1.71121 1.71486 Alpha virt. eigenvalues -- 1.72455 1.72820 1.73204 1.74141 1.74796 Alpha virt. eigenvalues -- 1.75533 1.75760 1.75945 1.76664 1.77613 Alpha virt. eigenvalues -- 1.78893 1.79316 1.79981 1.82054 1.82131 Alpha virt. eigenvalues -- 1.82902 1.83760 1.84097 1.84710 1.85825 Alpha virt. eigenvalues -- 1.86201 1.87151 1.87696 1.88327 1.89375 Alpha virt. eigenvalues -- 1.89616 1.90481 1.90904 1.92335 1.92992 Alpha virt. eigenvalues -- 1.94480 1.94930 1.95441 1.96016 1.96465 Alpha virt. eigenvalues -- 1.97699 1.98716 1.99858 2.00196 2.00281 Alpha virt. eigenvalues -- 2.01182 2.02535 2.03318 2.03510 2.04538 Alpha virt. eigenvalues -- 2.05189 2.06362 2.06712 2.07775 2.08389 Alpha virt. eigenvalues -- 2.09011 2.10114 2.11464 2.11965 2.13940 Alpha virt. eigenvalues -- 2.14882 2.16050 2.17463 2.19265 2.20054 Alpha virt. eigenvalues -- 2.20464 2.23401 2.23594 2.24691 2.25616 Alpha virt. eigenvalues -- 2.26489 2.27089 2.28571 2.29441 2.30520 Alpha virt. eigenvalues -- 2.30917 2.31317 2.34164 2.34609 2.35897 Alpha virt. eigenvalues -- 2.36382 2.40024 2.41846 2.42979 2.43413 Alpha virt. eigenvalues -- 2.47382 2.49273 2.50277 2.51138 2.52065 Alpha virt. eigenvalues -- 2.52569 2.53405 2.53663 2.55040 2.55446 Alpha virt. eigenvalues -- 2.57021 2.57537 2.59292 2.62543 2.63399 Alpha virt. eigenvalues -- 2.66516 2.68131 2.68264 2.69722 2.70357 Alpha virt. eigenvalues -- 2.71742 2.72251 2.72799 2.74513 2.75211 Alpha virt. eigenvalues -- 2.75416 2.76411 2.76788 2.77367 2.77602 Alpha virt. eigenvalues -- 2.79662 2.80279 2.81106 2.82193 2.82996 Alpha virt. eigenvalues -- 2.84419 2.85654 2.86316 2.86574 2.88167 Alpha virt. eigenvalues -- 2.90857 2.92055 2.92678 2.92886 2.93473 Alpha virt. eigenvalues -- 2.94202 2.94844 2.97077 2.98068 2.98635 Alpha virt. eigenvalues -- 2.99948 3.01171 3.02858 3.03766 3.04946 Alpha virt. eigenvalues -- 3.05252 3.06646 3.07370 3.08710 3.09629 Alpha virt. eigenvalues -- 3.09938 3.10380 3.11173 3.11495 3.13099 Alpha virt. eigenvalues -- 3.13608 3.13875 3.15448 3.16783 3.17509 Alpha virt. eigenvalues -- 3.18657 3.19548 3.20541 3.20988 3.21930 Alpha virt. eigenvalues -- 3.22312 3.23160 3.24024 3.24970 3.25633 Alpha virt. eigenvalues -- 3.26761 3.27564 3.29361 3.29622 3.30215 Alpha virt. eigenvalues -- 3.31125 3.31717 3.32069 3.32423 3.33314 Alpha virt. eigenvalues -- 3.34023 3.34631 3.35056 3.35966 3.36516 Alpha virt. eigenvalues -- 3.37433 3.38523 3.39224 3.40261 3.41096 Alpha virt. eigenvalues -- 3.42074 3.42984 3.43478 3.44342 3.45475 Alpha virt. eigenvalues -- 3.46743 3.47108 3.47623 3.48863 3.49673 Alpha virt. eigenvalues -- 3.49927 3.52888 3.53935 3.54563 3.55357 Alpha virt. eigenvalues -- 3.56343 3.57325 3.57545 3.58635 3.59017 Alpha virt. eigenvalues -- 3.59660 3.59726 3.62605 3.63706 3.64496 Alpha virt. eigenvalues -- 3.65726 3.66203 3.66916 3.68986 3.69108 Alpha virt. eigenvalues -- 3.70112 3.71079 3.71387 3.72068 3.73352 Alpha virt. eigenvalues -- 3.74161 3.74987 3.75877 3.76002 3.76764 Alpha virt. eigenvalues -- 3.78571 3.79221 3.79589 3.81267 3.81783 Alpha virt. eigenvalues -- 3.82488 3.82897 3.83363 3.85061 3.85248 Alpha virt. eigenvalues -- 3.86598 3.86867 3.88441 3.88828 3.90126 Alpha virt. eigenvalues -- 3.91339 3.91707 3.92366 3.93981 3.95382 Alpha virt. eigenvalues -- 3.96190 3.96356 3.99022 3.99344 4.00383 Alpha virt. eigenvalues -- 4.01228 4.01419 4.01955 4.02872 4.04843 Alpha virt. eigenvalues -- 4.05877 4.06992 4.07663 4.09644 4.11390 Alpha virt. eigenvalues -- 4.12328 4.13755 4.14926 4.15778 4.17191 Alpha virt. eigenvalues -- 4.17664 4.18528 4.19411 4.19561 4.20674 Alpha virt. eigenvalues -- 4.22069 4.22834 4.25050 4.26749 4.27567 Alpha virt. eigenvalues -- 4.29490 4.29800 4.30204 4.31916 4.32650 Alpha virt. eigenvalues -- 4.33206 4.33771 4.37185 4.37805 4.38863 Alpha virt. eigenvalues -- 4.39650 4.40006 4.40118 4.41635 4.42170 Alpha virt. eigenvalues -- 4.43941 4.44618 4.45527 4.46747 4.46920 Alpha virt. eigenvalues -- 4.47084 4.48117 4.49217 4.49891 4.51567 Alpha virt. eigenvalues -- 4.52824 4.53638 4.54509 4.55276 4.56546 Alpha virt. eigenvalues -- 4.57878 4.58191 4.58941 4.59533 4.59923 Alpha virt. eigenvalues -- 4.60626 4.61352 4.62158 4.62178 4.64291 Alpha virt. eigenvalues -- 4.64806 4.65337 4.66901 4.67384 4.69027 Alpha virt. eigenvalues -- 4.69461 4.69544 4.70444 4.72048 4.73478 Alpha virt. eigenvalues -- 4.73935 4.75186 4.76266 4.77111 4.78286 Alpha virt. eigenvalues -- 4.79741 4.80217 4.81141 4.82008 4.83861 Alpha virt. eigenvalues -- 4.85645 4.88177 4.88655 4.89790 4.90387 Alpha virt. eigenvalues -- 4.92263 4.92837 4.93978 4.96099 4.96281 Alpha virt. eigenvalues -- 4.97646 4.98595 5.00152 5.03453 5.05123 Alpha virt. eigenvalues -- 5.06991 5.07796 5.09476 5.09862 5.11717 Alpha virt. eigenvalues -- 5.12154 5.12730 5.14537 5.16293 5.17188 Alpha virt. eigenvalues -- 5.17885 5.19677 5.19913 5.22741 5.24257 Alpha virt. eigenvalues -- 5.24746 5.25068 5.26038 5.27412 5.27666 Alpha virt. eigenvalues -- 5.28790 5.29993 5.31081 5.31587 5.33364 Alpha virt. eigenvalues -- 5.34768 5.36441 5.37537 5.38073 5.38656 Alpha virt. eigenvalues -- 5.40270 5.41602 5.43678 5.44457 5.45330 Alpha virt. eigenvalues -- 5.47261 5.48389 5.49178 5.50174 5.50961 Alpha virt. eigenvalues -- 5.51783 5.53141 5.53976 5.55378 5.55742 Alpha virt. eigenvalues -- 5.56322 5.56702 5.58106 5.58579 5.59505 Alpha virt. eigenvalues -- 5.60132 5.60978 5.62026 5.62386 5.64467 Alpha virt. eigenvalues -- 5.66513 5.67840 5.69355 5.71131 5.71849 Alpha virt. eigenvalues -- 5.72940 5.73805 5.75344 5.76623 5.77670 Alpha virt. eigenvalues -- 5.79134 5.79168 5.81462 5.82297 5.83499 Alpha virt. eigenvalues -- 5.84138 5.84596 5.85780 5.86394 5.87446 Alpha virt. eigenvalues -- 5.89149 5.90336 5.91155 5.92349 5.93328 Alpha virt. eigenvalues -- 5.94756 5.95684 5.96004 5.96798 5.98371 Alpha virt. eigenvalues -- 5.98769 5.99542 6.00910 6.01640 6.02809 Alpha virt. eigenvalues -- 6.03078 6.03868 6.04874 6.05484 6.06390 Alpha virt. eigenvalues -- 6.06904 6.07946 6.08966 6.09865 6.12224 Alpha virt. eigenvalues -- 6.13976 6.14551 6.15724 6.16838 6.18320 Alpha virt. eigenvalues -- 6.20283 6.20424 6.22997 6.25456 6.29988 Alpha virt. eigenvalues -- 6.31996 6.41923 6.44398 6.45868 6.50405 Alpha virt. eigenvalues -- 6.53226 6.54689 6.59158 6.66120 6.67337 Alpha virt. eigenvalues -- 6.93793 6.95023 6.98121 6.98421 6.99925 Alpha virt. eigenvalues -- 7.01553 7.02380 7.04163 7.06281 7.07517 Alpha virt. eigenvalues -- 7.10672 7.11998 7.12886 7.13826 7.14983 Alpha virt. eigenvalues -- 7.16481 7.21858 7.23099 7.27153 7.30208 Alpha virt. eigenvalues -- 9.15223 9.21052 9.29438 9.32691 9.33939 Alpha virt. eigenvalues -- 9.42311 9.49580 9.59469 9.65509 9.67743 Alpha virt. eigenvalues -- 9.76019 9.77208 11.90564 11.92888 11.92936 Alpha virt. eigenvalues -- 11.93377 11.95106 11.95602 11.95749 11.96778 Alpha virt. eigenvalues -- 11.97154 12.16972 12.18533 12.20127 12.21169 Alpha virt. eigenvalues -- 12.22942 12.36248 12.36620 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-0.009922 0.457886 0.426017 -0.012677 16 C -0.000467 0.000099 0.000099 -0.030274 -0.038355 0.416385 17 H -0.000000 0.000004 -0.000001 0.000294 0.000083 0.000914 18 H -0.000003 0.000054 -0.000010 0.000080 0.000079 0.000555 19 H -0.000000 -0.000004 0.000001 -0.000168 0.000000 -0.000570 20 H 0.000001 -0.000003 0.000001 -0.000063 0.000028 0.000326 21 H 0.000001 -0.000001 -0.000000 0.000003 0.000028 0.000563 22 H -0.000011 0.000005 -0.000021 0.000038 -0.000007 -0.004666 23 H -0.000003 0.000000 -0.000001 0.000007 -0.000025 0.000504 24 H -0.000004 -0.000000 -0.000001 -0.000001 -0.000002 0.000006 25 H 0.000004 -0.000001 0.000001 -0.000003 0.000002 0.000002 26 H 0.000056 -0.000015 0.000010 -0.000007 0.000000 -0.000003 27 H 0.003680 -0.000312 0.000165 0.000038 0.000027 0.000067 28 H 0.000049 0.000012 -0.000092 0.000044 -0.000066 0.000329 29 H 0.000711 -0.000491 0.000741 0.000266 0.001489 -0.005878 30 H -0.005915 0.000481 0.003226 -0.000153 0.001594 0.000658 31 H 0.561282 -0.015720 -0.013919 0.000712 -0.000345 0.000032 32 H -0.015720 0.547245 -0.011725 0.000921 -0.000978 -0.000018 33 H -0.013919 -0.011725 0.550107 -0.003226 0.007981 0.000048 34 H 0.000712 0.000921 -0.003226 0.479087 0.010539 0.003234 35 H -0.000345 -0.000978 0.007981 0.010539 0.501316 0.002031 36 H 0.000032 -0.000018 0.000048 0.003234 0.002031 0.512163 37 H 0.000032 -0.000035 0.000030 -0.001669 0.000057 0.011071 38 Ni -0.015887 0.001522 0.008925 -0.013565 0.006694 0.000488 37 38 1 S -0.000074 0.052878 2 S 0.000000 -0.050116 3 S 0.000002 -0.051220 4 S 0.000041 0.051007 5 N -0.024846 0.142230 6 N -0.000287 -0.008753 7 N 0.005453 0.092423 8 C -0.016011 -0.025785 9 C -0.002225 -0.010918 10 C -0.001477 0.020663 11 C 0.000022 -0.010848 12 C 0.000136 -0.021375 13 C 0.000063 0.030475 14 C -0.000600 -0.003430 15 C -0.029242 -0.041336 16 C 0.408920 -0.006170 17 H 0.004676 0.005344 18 H -0.004620 -0.000265 19 H 0.000457 -0.013272 20 H -0.000340 -0.014313 21 H 0.001492 0.004400 22 H 0.000318 -0.003283 23 H -0.000106 -0.000476 24 H -0.000002 -0.000288 25 H -0.000002 -0.004641 26 H 0.000000 0.006230 27 H 0.000013 -0.018912 28 H -0.000025 -0.005943 29 H 0.000948 0.004784 30 H -0.000070 0.004787 31 H 0.000032 -0.015887 32 H -0.000035 0.001522 33 H 0.000030 0.008925 34 H -0.001669 -0.013565 35 H 0.000057 0.006694 36 H 0.011071 0.000488 37 H 0.501077 0.006137 38 Ni 0.006137 27.511826 Mulliken charges: 1 1 S -0.493866 2 S -0.140949 3 S -0.147377 4 S -0.514334 5 N 0.073902 6 N 0.066850 7 N 0.117286 8 C -0.122221 9 C -0.228445 10 C -0.131495 11 C -0.135313 12 C -0.184160 13 C -0.207056 14 C -0.127539 15 C -0.251179 16 C -0.173777 17 H 0.084642 18 H 0.095068 19 H 0.079120 20 H 0.110410 21 H 0.133993 22 H 0.111304 23 H 0.118086 24 H 0.083964 25 H 0.071892 26 H 0.039931 27 H 0.094733 28 H 0.119271 29 H 0.129791 30 H 0.137699 31 H 0.075643 32 H 0.093618 33 H 0.096381 34 H 0.151933 35 H 0.131436 36 H 0.130094 37 H 0.140682 38 Ni 0.369981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.493866 2 S -0.140949 3 S -0.147377 4 S -0.514334 5 N 0.073902 6 N 0.066850 7 N 0.117286 8 C 0.136609 9 C 0.015958 10 C 0.097895 11 C 0.060474 12 C 0.029844 13 C 0.060433 14 C 0.138104 15 C 0.032189 16 C 0.097000 38 Ni 0.369981 APT charges: 1 1 S -0.333888 2 S -0.058806 3 S -0.063571 4 S -0.362084 5 N -0.632161 6 N -0.923177 7 N -0.636942 8 C 0.339775 9 C 0.351396 10 C 0.415555 11 C 0.473568 12 C 0.473891 13 C 0.316459 14 C 0.319385 15 C 0.382119 16 C 0.300105 17 H -0.091454 18 H -0.016682 19 H 0.037767 20 H -0.005713 21 H -0.102570 22 H -0.040435 23 H -0.076738 24 H -0.142119 25 H -0.015351 26 H -0.003704 27 H -0.008061 28 H -0.146738 29 H -0.037900 30 H -0.053990 31 H 0.016104 32 H 0.001033 33 H -0.078936 34 H -0.017067 35 H -0.088985 36 H -0.021139 37 H -0.037272 38 Ni 0.568329 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.333888 2 S -0.058806 3 S -0.063571 4 S -0.362084 5 N -0.632161 6 N -0.923177 7 N -0.636942 8 C 0.269405 9 C 0.243113 10 C 0.298382 11 C 0.312392 12 C 0.319092 13 C 0.224568 14 C 0.257586 15 C 0.276067 16 C 0.241695 38 Ni 0.568329 Electronic spatial extent (au): = 5207.1300 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 16.2570 Y= -0.1739 Z= 0.5667 Tot= 16.2678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.7335 YY= -140.2347 ZZ= -137.9982 XY= 0.7067 XZ= -5.4756 YZ= -0.2380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4114 YY= 1.0874 ZZ= 3.3239 XY= 0.7067 XZ= -5.4756 YZ= -0.2380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 123.1154 YYY= -1.0499 ZZZ= -10.8218 XYY= 51.8633 XXY= 1.1648 XXZ= -5.9773 XZZ= 33.2747 YZZ= 1.7516 YYZ= -9.6612 XYZ= 4.0709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3794.2257 YYYY= -1951.1927 ZZZZ= -1493.8641 XXXY= 6.2917 XXXZ= -37.4668 YYYX= -0.8009 YYYZ= -3.5864 ZZZX= -23.7773 ZZZY= 6.0030 XXYY= -956.4832 XXZZ= -867.0894 YYZZ= -565.2105 XXYZ= -7.2016 YYXZ= -17.3963 ZZXY= 2.2646 N-N= 2.700558510436D+03 E-N=-1.399161403924D+04 KE= 3.609432520185D+03 Exact polarizability: 400.229 -0.092 351.750 -11.781 -2.836 293.898 Approx polarizability: 532.512 1.053 481.128 -16.628 -5.456 358.641 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 55278 NPrTT= 154816 LenC2= 51023 LenP2D= 106106. LDataN: DoStor=T MaxTD1=10 Len= 848 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.3012 -7.7596 -0.0021 -0.0014 0.0044 3.8586 Low frequencies --- 47.8212 57.2485 111.7404 Diagonal vibrational polarizability: 23.6513552 41.3567450 30.1694839 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 47.4546 56.9552 111.7225 Red. masses -- 11.3473 12.4388 5.6750 Frc consts -- 0.0151 0.0238 0.0417 IR Inten -- 0.3502 2.5494 2.3705 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 -0.23 -0.01 0.05 -0.25 0.04 -0.05 0.17 2 16 -0.06 -0.09 -0.20 0.20 -0.07 0.19 -0.00 0.03 0.07 3 16 0.05 0.10 0.12 -0.12 -0.02 0.32 0.09 -0.00 -0.00 4 16 0.04 -0.08 0.36 0.02 0.05 -0.17 0.05 -0.02 0.12 5 7 -0.00 -0.03 -0.07 0.05 -0.02 0.00 0.01 -0.01 -0.06 6 7 -0.02 0.12 0.02 -0.13 0.03 -0.01 -0.15 0.00 -0.06 7 7 -0.00 -0.02 0.03 0.02 -0.01 0.01 0.02 0.04 -0.08 8 6 -0.06 -0.11 -0.16 0.10 -0.03 -0.03 0.03 -0.06 -0.14 9 6 0.02 0.07 -0.11 -0.02 -0.00 0.01 -0.10 0.02 -0.06 10 6 -0.00 0.12 -0.03 -0.11 0.00 0.03 -0.18 0.03 -0.02 11 6 0.01 0.13 0.05 -0.15 0.07 -0.03 -0.17 -0.07 -0.07 12 6 -0.04 0.11 0.04 -0.17 0.02 0.02 -0.11 0.01 -0.06 13 6 -0.02 0.05 0.07 -0.09 -0.01 0.08 -0.07 0.00 -0.04 14 6 0.05 -0.07 0.08 0.06 -0.00 -0.01 0.01 0.09 -0.14 15 6 0.02 -0.05 0.00 0.11 -0.03 0.08 0.11 0.03 0.00 16 6 0.01 -0.03 -0.04 0.07 -0.03 0.09 0.06 0.01 0.06 17 1 -0.10 -0.06 -0.21 0.10 -0.02 0.02 -0.01 -0.01 -0.07 18 1 -0.03 -0.21 -0.14 0.17 -0.04 -0.04 0.17 -0.13 -0.14 19 1 -0.10 -0.14 -0.22 0.08 -0.02 -0.09 -0.05 -0.11 -0.27 20 1 0.04 0.11 -0.13 -0.03 0.02 -0.05 -0.11 0.05 -0.13 21 1 0.04 0.05 -0.16 -0.01 -0.02 0.04 -0.09 0.00 -0.00 22 1 -0.01 0.10 -0.00 -0.11 -0.03 0.10 -0.17 0.03 0.07 23 1 -0.00 0.18 -0.06 -0.15 0.01 0.03 -0.27 0.05 -0.03 24 1 0.01 0.01 0.02 -0.17 0.12 -0.01 -0.18 -0.12 -0.08 25 1 0.10 0.15 0.15 -0.17 0.07 -0.09 -0.19 -0.07 -0.02 26 1 -0.05 0.22 0.01 -0.14 0.05 -0.02 -0.16 -0.06 -0.12 27 1 -0.06 0.13 0.04 -0.19 0.05 -0.04 -0.10 -0.01 -0.07 28 1 -0.07 0.11 0.06 -0.24 -0.01 0.06 -0.12 0.03 -0.05 29 1 -0.02 0.05 0.06 -0.08 -0.04 0.14 -0.06 -0.03 0.02 30 1 -0.02 0.04 0.13 -0.11 -0.02 0.11 -0.10 -0.01 -0.04 31 1 0.03 -0.04 0.09 0.01 0.00 -0.06 -0.03 0.07 -0.19 32 1 0.07 -0.12 0.03 0.13 0.01 -0.06 0.05 0.15 -0.14 33 1 0.07 -0.07 0.14 0.08 -0.01 0.05 0.01 0.08 -0.13 34 1 0.03 -0.09 -0.02 0.19 -0.04 0.03 0.19 0.05 -0.04 35 1 0.02 -0.07 0.04 0.12 -0.06 0.16 0.11 0.01 0.07 36 1 0.00 0.00 -0.03 0.02 -0.04 0.14 -0.03 -0.02 0.12 37 1 0.00 -0.04 -0.06 0.13 -0.04 0.12 0.13 0.03 0.13 38 28 0.01 -0.04 0.00 0.01 -0.00 -0.11 0.04 0.00 -0.03 4 5 6 A A A Frequencies -- 119.1123 154.1474 160.5869 Red. masses -- 4.0503 5.3317 5.4507 Frc consts -- 0.0339 0.0746 0.0828 IR Inten -- 1.1525 2.3448 2.8302 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.02 0.02 -0.09 -0.08 -0.02 0.12 0.07 -0.01 2 16 0.02 -0.08 -0.02 -0.03 0.06 0.04 0.10 -0.03 -0.02 3 16 0.00 -0.10 -0.04 0.04 0.03 -0.03 0.01 -0.05 -0.05 4 16 -0.04 -0.01 0.02 0.07 -0.06 -0.05 -0.07 0.09 0.03 5 7 0.06 0.01 0.04 -0.02 -0.00 0.02 -0.02 -0.04 -0.07 6 7 0.01 0.09 0.01 0.01 0.05 0.14 -0.08 -0.05 0.09 7 7 -0.09 0.01 -0.05 -0.01 0.06 -0.03 -0.06 -0.01 0.00 8 6 0.07 0.01 0.05 -0.02 -0.01 0.01 -0.01 -0.06 -0.10 9 6 0.13 0.01 0.03 -0.05 0.02 0.02 -0.06 -0.05 -0.06 10 6 0.11 -0.01 0.01 0.02 0.05 0.04 -0.08 -0.03 -0.02 11 6 0.03 0.22 0.02 0.17 -0.01 0.31 0.10 -0.16 0.28 12 6 -0.13 0.04 -0.00 -0.02 0.05 0.02 -0.05 -0.04 0.02 13 6 -0.17 -0.06 -0.03 -0.06 0.04 -0.01 -0.06 -0.00 0.01 14 6 -0.09 0.07 -0.14 0.01 0.10 -0.09 -0.07 -0.04 0.04 15 6 -0.03 0.00 -0.00 0.04 0.07 0.02 -0.03 -0.07 -0.02 16 6 0.03 -0.04 0.03 0.02 0.05 0.06 -0.02 -0.05 -0.05 17 1 0.08 0.00 0.04 -0.03 0.00 0.03 -0.01 -0.05 -0.09 18 1 0.06 0.01 0.05 0.00 -0.01 0.01 0.02 -0.09 -0.09 19 1 0.08 0.01 0.06 -0.03 -0.01 -0.01 -0.02 -0.06 -0.13 20 1 0.15 0.04 0.06 -0.08 -0.03 0.02 -0.06 -0.04 -0.08 21 1 0.15 -0.01 -0.00 -0.09 0.06 0.01 -0.05 -0.06 -0.03 22 1 0.06 -0.09 -0.05 0.01 0.05 0.01 -0.08 -0.03 -0.00 23 1 0.19 -0.03 0.02 0.07 0.09 0.02 -0.06 0.03 -0.05 24 1 -0.01 0.17 0.01 0.34 0.00 0.25 0.31 -0.14 0.21 25 1 0.17 0.27 0.02 0.13 -0.02 0.38 -0.00 -0.20 0.36 26 1 -0.06 0.34 0.01 0.15 -0.04 0.44 0.12 -0.25 0.43 27 1 -0.20 0.13 0.03 -0.04 0.07 0.04 -0.04 -0.06 0.02 28 1 -0.13 -0.02 -0.03 0.02 -0.02 -0.03 -0.02 -0.05 -0.01 29 1 -0.10 -0.19 -0.03 -0.03 -0.00 -0.01 -0.07 0.01 0.01 30 1 -0.31 -0.10 -0.01 -0.11 0.03 -0.00 -0.04 0.00 0.00 31 1 -0.13 0.03 -0.22 -0.03 0.08 -0.15 -0.05 -0.03 0.06 32 1 -0.04 0.14 -0.15 0.05 0.15 -0.11 -0.07 -0.07 0.03 33 1 -0.08 0.08 -0.14 0.01 0.10 -0.07 -0.06 -0.04 0.05 34 1 -0.01 0.06 -0.00 0.09 0.09 -0.00 -0.01 -0.09 -0.03 35 1 -0.06 -0.04 -0.01 0.04 0.05 0.06 -0.04 -0.10 0.02 36 1 0.02 -0.11 0.03 -0.01 0.03 0.08 -0.02 -0.04 -0.04 37 1 0.08 -0.05 0.06 0.03 0.07 0.10 -0.02 -0.07 -0.06 38 28 -0.00 0.03 0.02 -0.02 -0.09 -0.10 0.01 0.11 -0.01 7 8 9 A A A Frequencies -- 161.4369 180.3823 211.6348 Red. masses -- 5.1632 5.2701 3.4407 Frc consts -- 0.0793 0.1010 0.0908 IR Inten -- 1.9097 2.3515 2.2049 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.07 -0.02 0.02 0.00 -0.09 -0.04 -0.02 -0.03 2 16 0.11 0.02 0.02 0.11 0.04 0.01 -0.02 -0.05 -0.01 3 16 0.15 0.00 -0.01 0.05 0.02 -0.03 0.01 -0.03 0.01 4 16 0.12 0.01 0.02 0.04 0.05 -0.06 0.04 -0.03 -0.04 5 7 -0.09 0.06 0.00 -0.08 -0.03 0.06 0.09 0.03 -0.01 6 7 -0.08 0.01 0.00 0.03 0.02 -0.01 -0.05 0.04 0.00 7 7 -0.08 -0.03 0.01 -0.05 -0.03 -0.03 -0.05 0.06 -0.01 8 6 -0.08 0.17 0.14 -0.14 -0.16 -0.10 0.19 0.04 -0.03 9 6 -0.02 -0.01 0.02 -0.08 0.07 0.01 0.08 0.05 -0.02 10 6 -0.04 -0.03 -0.00 -0.02 0.08 0.02 -0.08 0.07 0.05 11 6 -0.09 0.05 -0.01 -0.00 -0.01 -0.04 -0.05 -0.12 0.03 12 6 -0.10 0.00 0.00 0.07 0.03 0.01 0.04 0.07 -0.03 13 6 -0.06 0.04 0.02 -0.03 -0.07 -0.06 0.02 0.10 -0.04 14 6 -0.02 -0.10 0.08 -0.03 0.04 -0.14 -0.14 0.04 0.07 15 6 -0.17 0.00 -0.05 -0.08 0.05 0.00 -0.10 0.04 -0.08 16 6 -0.15 0.04 -0.11 -0.07 -0.02 0.10 0.05 -0.03 -0.03 17 1 -0.01 0.08 0.12 -0.14 -0.16 -0.28 0.18 0.05 0.09 18 1 -0.23 0.29 0.12 -0.22 -0.33 -0.03 0.32 0.06 -0.06 19 1 0.02 0.23 0.29 -0.11 -0.10 -0.13 0.14 0.03 -0.13 20 1 0.01 0.02 0.07 -0.10 0.04 0.01 0.11 0.15 -0.09 21 1 0.01 -0.05 0.02 -0.11 0.10 -0.02 0.15 -0.03 0.01 22 1 -0.06 -0.06 -0.03 -0.01 0.12 0.01 -0.06 0.06 0.18 23 1 -0.00 -0.04 0.00 -0.06 0.05 0.03 -0.19 0.12 0.03 24 1 -0.11 0.05 -0.00 -0.01 0.06 -0.02 -0.01 -0.17 0.00 25 1 -0.05 0.07 -0.02 -0.07 -0.03 -0.10 -0.13 -0.15 0.12 26 1 -0.11 0.08 -0.02 0.05 -0.07 -0.03 0.01 -0.17 -0.01 27 1 -0.10 0.01 -0.04 0.08 0.01 0.12 0.08 0.01 -0.01 28 1 -0.13 -0.01 0.02 0.15 0.09 -0.03 0.07 0.12 -0.03 29 1 -0.10 0.11 0.03 0.03 -0.17 -0.12 -0.00 0.13 -0.06 30 1 0.02 0.06 0.05 -0.15 -0.10 -0.04 0.05 0.11 -0.04 31 1 0.04 -0.10 0.13 -0.04 -0.03 -0.22 -0.08 0.07 0.15 32 1 -0.05 -0.20 0.06 -0.03 0.12 -0.11 -0.22 0.02 0.12 33 1 0.01 -0.06 0.10 -0.03 0.09 -0.18 -0.18 0.02 -0.01 34 1 -0.25 -0.04 -0.01 -0.12 0.12 0.05 -0.20 0.13 0.00 35 1 -0.17 0.04 -0.11 -0.10 0.07 -0.08 -0.18 -0.01 -0.22 36 1 -0.06 0.07 -0.17 -0.13 -0.11 0.13 0.03 -0.12 -0.04 37 1 -0.22 0.01 -0.19 0.00 0.01 0.18 0.11 -0.05 -0.00 38 28 -0.00 -0.03 -0.03 0.00 -0.06 0.15 0.01 -0.02 0.06 10 11 12 A A A Frequencies -- 215.0378 227.6000 236.3518 Red. masses -- 4.1030 15.9852 3.4740 Frc consts -- 0.1118 0.4879 0.1143 IR Inten -- 2.7771 3.2758 0.4895 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.05 -0.02 -0.19 0.07 -0.21 0.01 -0.04 0.02 2 16 -0.01 0.02 0.03 0.16 0.15 0.30 0.02 0.04 0.01 3 16 -0.03 -0.01 -0.03 0.09 -0.19 -0.29 -0.03 0.01 -0.02 4 16 -0.01 -0.05 -0.04 -0.14 -0.07 0.24 -0.06 0.07 0.02 5 7 0.03 -0.02 -0.04 0.06 -0.02 0.04 0.04 -0.02 0.05 6 7 -0.10 0.00 -0.03 0.07 -0.01 -0.03 -0.03 0.07 -0.01 7 7 0.07 0.06 -0.02 0.02 0.05 0.05 0.02 -0.06 -0.09 8 6 -0.11 -0.02 0.00 0.04 -0.06 0.01 0.06 -0.04 0.02 9 6 0.08 -0.05 -0.04 0.06 -0.01 0.03 0.10 0.02 0.02 10 6 -0.00 -0.08 -0.05 0.05 -0.00 0.04 -0.00 0.03 0.06 11 6 -0.00 0.03 0.07 -0.03 -0.01 -0.14 0.00 -0.04 0.04 12 6 -0.19 -0.03 -0.10 0.06 -0.01 -0.01 -0.03 0.07 -0.07 13 6 0.00 0.08 0.01 0.08 0.04 0.01 0.01 0.06 -0.04 14 6 0.05 0.04 0.03 -0.10 0.04 0.13 0.24 -0.16 -0.05 15 6 0.09 0.02 -0.05 0.05 -0.01 0.03 -0.05 0.03 -0.08 16 6 0.04 0.07 -0.12 0.07 -0.01 0.04 0.01 -0.05 0.02 17 1 -0.14 0.01 -0.10 -0.03 0.02 0.07 0.07 -0.05 0.02 18 1 -0.24 -0.02 0.03 0.16 -0.09 -0.01 0.07 -0.05 0.03 19 1 -0.08 -0.04 0.12 -0.05 -0.15 -0.08 0.06 -0.02 -0.00 20 1 0.11 -0.00 -0.02 0.05 -0.00 0.02 0.14 0.11 0.00 21 1 0.12 -0.10 -0.03 0.05 0.00 0.02 0.16 -0.05 -0.02 22 1 -0.04 -0.15 -0.07 0.07 0.02 0.07 -0.01 0.00 0.13 23 1 0.05 -0.09 -0.05 -0.00 -0.01 0.04 -0.07 0.04 0.05 24 1 0.08 -0.01 0.03 -0.16 -0.09 -0.12 0.03 -0.22 -0.02 25 1 0.06 0.05 0.13 0.02 0.00 -0.12 0.05 -0.03 0.22 26 1 -0.06 0.08 0.14 -0.03 0.06 -0.28 -0.03 0.04 -0.03 27 1 -0.24 0.04 -0.33 0.05 0.00 -0.07 -0.04 0.08 -0.12 28 1 -0.37 -0.17 -0.03 0.01 -0.04 0.01 -0.07 0.04 -0.06 29 1 -0.06 0.17 0.14 0.05 0.09 0.02 -0.00 0.08 -0.03 30 1 0.12 0.11 -0.00 0.13 0.06 -0.04 0.05 0.06 0.05 31 1 0.05 0.07 0.06 -0.06 0.10 0.22 0.20 -0.16 -0.09 32 1 0.04 0.01 0.02 -0.17 0.04 0.18 0.35 -0.28 -0.18 33 1 0.03 0.01 0.03 -0.16 -0.02 0.05 0.35 -0.10 0.14 34 1 0.11 -0.06 -0.08 0.07 0.00 0.02 -0.12 0.11 -0.02 35 1 0.10 0.01 0.01 0.04 -0.05 0.06 -0.06 0.06 -0.20 36 1 0.11 0.15 -0.16 0.06 -0.01 0.04 -0.01 -0.14 0.01 37 1 -0.07 0.09 -0.18 0.07 0.00 0.05 0.05 -0.02 0.08 38 28 0.06 -0.04 0.11 -0.06 0.02 -0.06 -0.06 -0.02 0.01 13 14 15 A A A Frequencies -- 241.8601 258.2263 272.3533 Red. masses -- 3.0607 8.4407 1.2430 Frc consts -- 0.1055 0.3316 0.0543 IR Inten -- 3.0447 6.1978 0.9920 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.03 -0.03 0.07 0.28 0.02 0.01 0.01 0.01 2 16 0.01 0.00 0.01 -0.01 0.05 0.05 0.00 0.01 -0.00 3 16 0.01 -0.00 -0.01 -0.10 0.01 -0.04 -0.01 0.01 -0.00 4 16 -0.01 0.02 0.03 0.02 -0.27 0.00 -0.01 -0.01 0.02 5 7 -0.02 0.08 -0.08 -0.03 0.05 0.01 0.02 -0.03 0.01 6 7 -0.04 -0.02 -0.09 -0.01 0.05 -0.00 -0.02 -0.02 0.02 7 7 0.02 -0.05 0.02 -0.03 -0.13 -0.05 -0.00 0.01 -0.02 8 6 0.15 0.17 -0.02 0.04 0.10 0.06 -0.00 -0.03 0.02 9 6 -0.08 0.02 -0.06 -0.10 0.06 0.02 0.02 -0.03 0.01 10 6 -0.03 -0.01 -0.13 -0.05 0.08 0.01 -0.02 -0.02 0.02 11 6 0.07 0.03 0.02 0.00 -0.02 0.03 -0.02 0.06 0.00 12 6 -0.01 -0.03 0.01 0.02 0.06 0.01 0.02 -0.00 0.01 13 6 -0.00 -0.09 0.02 -0.05 -0.09 -0.03 0.00 0.04 -0.02 14 6 0.07 -0.02 -0.05 0.05 -0.14 -0.08 0.01 -0.00 -0.01 15 6 0.04 -0.02 0.06 -0.12 -0.01 -0.03 -0.02 0.02 -0.04 16 6 -0.01 0.02 0.00 -0.08 -0.04 0.03 0.01 -0.01 -0.01 17 1 0.16 0.17 0.24 0.02 0.13 0.24 -0.01 -0.01 0.03 18 1 0.38 0.29 -0.10 0.20 0.18 -0.00 0.02 -0.03 0.02 19 1 0.07 0.13 -0.14 -0.03 0.03 -0.02 -0.01 -0.05 0.01 20 1 -0.10 -0.02 -0.05 -0.15 -0.00 -0.01 0.03 0.00 -0.00 21 1 -0.11 0.05 0.01 -0.16 0.13 0.04 0.03 -0.04 0.01 22 1 -0.04 -0.00 -0.20 -0.04 0.11 -0.00 -0.02 -0.02 0.06 23 1 0.03 -0.06 -0.11 -0.06 0.07 0.02 -0.05 -0.00 0.02 24 1 0.26 0.27 0.02 0.01 -0.18 -0.02 0.09 0.61 0.12 25 1 -0.06 -0.01 -0.12 0.07 0.00 0.18 -0.36 -0.04 -0.43 26 1 0.13 -0.14 0.26 -0.04 0.07 -0.04 0.18 -0.33 0.29 27 1 0.00 -0.05 0.05 0.03 0.04 0.13 0.04 -0.04 0.02 28 1 -0.01 0.05 0.04 0.08 0.13 -0.01 0.06 0.00 -0.02 29 1 0.02 -0.12 0.02 0.01 -0.18 -0.10 -0.01 0.06 -0.02 30 1 -0.06 -0.10 0.03 -0.17 -0.12 0.07 0.04 0.04 -0.02 31 1 0.05 -0.05 -0.12 -0.04 -0.12 -0.13 0.01 0.00 -0.00 32 1 0.11 0.02 -0.07 0.14 -0.15 -0.16 0.01 -0.02 -0.02 33 1 0.09 0.01 -0.04 0.08 -0.16 0.03 0.02 -0.00 0.01 34 1 0.08 -0.07 0.02 -0.19 0.04 0.03 -0.05 0.05 -0.01 35 1 0.07 -0.00 0.12 -0.10 0.06 -0.15 -0.04 0.01 -0.09 36 1 -0.02 0.08 0.02 -0.11 -0.11 0.03 0.02 -0.04 -0.02 37 1 0.01 -0.03 -0.04 -0.01 -0.07 0.05 0.01 0.01 0.01 38 28 -0.03 -0.02 0.07 0.09 -0.03 -0.01 0.01 -0.01 -0.01 16 17 18 A A A Frequencies -- 286.3814 294.0298 316.4269 Red. masses -- 7.4538 1.8572 4.1115 Frc consts -- 0.3602 0.0946 0.2425 IR Inten -- 8.4619 0.4609 4.0233 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.09 -0.04 0.02 0.00 0.01 -0.08 -0.01 -0.03 2 16 -0.18 -0.11 0.07 0.01 -0.00 -0.01 -0.07 -0.03 0.04 3 16 0.18 -0.11 0.02 0.01 0.01 0.01 0.04 -0.04 -0.00 4 16 0.14 -0.03 -0.06 0.02 -0.01 -0.01 -0.04 0.11 0.00 5 7 -0.02 0.03 0.04 -0.02 -0.01 0.02 -0.03 -0.07 -0.04 6 7 -0.01 0.00 -0.05 0.04 -0.03 0.00 0.05 -0.02 0.16 7 7 0.02 -0.06 -0.01 0.01 0.03 0.01 -0.00 -0.02 -0.07 8 6 -0.05 -0.05 -0.06 0.05 -0.06 -0.06 0.02 0.01 0.05 9 6 0.03 0.05 0.03 -0.10 -0.01 0.04 -0.14 -0.07 -0.01 10 6 -0.00 -0.00 -0.00 0.04 -0.04 -0.02 -0.00 0.02 0.05 11 6 0.05 -0.02 0.01 0.05 0.07 -0.01 -0.08 0.07 0.03 12 6 -0.04 -0.01 -0.05 -0.07 -0.06 -0.07 0.05 0.00 0.06 13 6 0.01 -0.04 -0.01 0.03 0.03 -0.01 -0.02 0.03 -0.03 14 6 0.14 -0.09 -0.02 0.00 -0.01 0.08 0.05 -0.04 -0.08 15 6 -0.02 0.01 0.02 -0.07 0.08 -0.03 -0.00 -0.03 -0.09 16 6 -0.04 -0.02 0.07 -0.00 0.00 0.06 -0.01 -0.02 -0.09 17 1 0.01 -0.14 -0.32 -0.03 0.05 0.15 -0.03 0.09 0.33 18 1 -0.31 -0.17 0.04 0.39 -0.11 -0.10 0.29 0.14 -0.04 19 1 0.08 0.10 0.05 -0.12 -0.16 -0.32 -0.10 -0.11 -0.07 20 1 0.07 0.10 0.05 -0.17 -0.14 0.05 -0.23 -0.22 -0.06 21 1 0.08 -0.01 0.01 -0.19 0.09 0.07 -0.26 0.07 0.01 22 1 -0.00 -0.00 0.01 0.04 0.01 -0.10 0.01 0.07 0.02 23 1 -0.03 -0.04 0.01 0.10 -0.08 -0.00 0.03 0.11 0.01 24 1 0.19 0.20 0.02 0.01 0.04 -0.01 -0.29 -0.04 0.08 25 1 -0.14 -0.09 -0.12 0.15 0.10 -0.02 0.10 0.14 0.02 26 1 0.15 -0.23 0.18 -0.02 0.15 -0.01 -0.15 0.25 -0.14 27 1 -0.06 0.03 -0.12 -0.12 0.03 -0.25 0.06 -0.02 0.13 28 1 -0.11 -0.05 -0.01 -0.20 -0.22 -0.03 0.17 -0.04 -0.04 29 1 0.02 -0.06 0.01 -0.01 0.09 0.05 -0.03 0.05 -0.05 30 1 -0.01 -0.05 0.03 0.11 0.06 -0.05 0.01 0.03 -0.00 31 1 0.07 -0.08 -0.06 0.05 0.01 0.15 0.01 -0.04 -0.11 32 1 0.23 -0.14 -0.11 -0.04 -0.08 0.09 0.10 -0.05 -0.13 33 1 0.20 -0.08 0.11 0.00 -0.00 0.07 0.08 -0.03 -0.02 34 1 -0.04 0.03 0.04 -0.18 0.17 0.06 -0.01 -0.04 -0.09 35 1 -0.00 0.06 -0.02 -0.12 0.09 -0.18 -0.00 -0.02 -0.09 36 1 -0.08 -0.07 0.09 -0.04 -0.08 0.06 0.02 0.00 -0.11 37 1 0.02 -0.02 0.11 0.05 0.03 0.13 -0.07 0.01 -0.10 38 28 -0.03 0.15 0.01 -0.01 0.00 -0.00 0.11 0.01 0.02 19 20 21 A A A Frequencies -- 317.8794 335.9811 344.7230 Red. masses -- 4.3362 2.8998 1.4101 Frc consts -- 0.2582 0.1929 0.0987 IR Inten -- 11.7486 0.7178 3.3965 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.08 0.00 0.03 0.04 0.01 -0.01 -0.03 -0.00 2 16 -0.02 0.00 0.00 0.01 -0.02 -0.01 0.00 0.01 -0.00 3 16 -0.04 0.00 -0.01 0.03 -0.00 0.01 0.00 0.01 0.00 4 16 -0.07 0.07 0.03 0.02 0.01 -0.01 0.00 -0.01 -0.02 5 7 0.01 0.04 0.07 -0.05 -0.07 0.02 -0.04 -0.01 0.03 6 7 -0.03 0.06 -0.15 0.04 0.06 -0.02 -0.03 0.02 -0.05 7 7 0.03 -0.06 -0.01 0.00 -0.01 -0.09 0.00 -0.02 0.00 8 6 -0.02 0.01 0.04 0.01 0.00 0.11 -0.08 -0.02 0.04 9 6 -0.06 0.09 0.06 -0.08 0.00 0.01 0.08 0.01 0.00 10 6 -0.02 0.05 -0.01 0.00 0.09 0.05 0.00 -0.01 0.00 11 6 0.10 -0.01 -0.01 0.04 0.01 -0.02 0.01 -0.02 0.00 12 6 -0.06 0.04 -0.10 -0.02 0.05 -0.12 0.01 0.03 0.00 13 6 0.02 -0.06 -0.02 0.01 0.07 -0.08 -0.00 -0.02 0.00 14 6 -0.09 -0.08 0.07 -0.10 -0.06 0.02 -0.01 -0.01 0.00 15 6 -0.03 0.00 0.01 0.16 -0.10 -0.01 0.01 -0.01 0.01 16 6 -0.02 -0.03 0.11 -0.01 -0.04 0.02 -0.04 0.01 0.00 17 1 0.07 -0.10 -0.20 0.01 -0.00 0.25 -0.27 0.23 0.42 18 1 -0.30 -0.02 0.11 0.07 0.12 0.06 0.43 -0.00 -0.07 19 1 0.13 0.15 0.21 -0.01 -0.02 0.12 -0.38 -0.32 -0.26 20 1 -0.11 -0.00 0.05 -0.13 -0.08 -0.02 0.17 0.15 0.03 21 1 -0.12 0.15 0.08 -0.16 0.10 -0.05 0.18 -0.10 -0.07 22 1 -0.02 0.07 -0.04 0.04 0.14 0.12 -0.01 -0.04 0.01 23 1 -0.05 -0.06 0.03 -0.10 0.11 0.05 -0.01 -0.03 0.01 24 1 0.32 0.06 -0.06 0.07 0.07 -0.02 0.08 -0.02 -0.02 25 1 -0.02 -0.06 0.02 -0.04 -0.01 -0.05 -0.02 -0.03 0.03 26 1 0.14 -0.14 0.16 0.09 -0.06 0.00 0.03 -0.05 0.04 27 1 -0.09 0.09 -0.18 -0.06 0.11 -0.21 0.03 0.00 0.06 28 1 -0.18 0.04 -0.02 -0.08 -0.06 -0.12 0.03 0.10 0.02 29 1 0.05 -0.11 -0.02 -0.03 0.14 -0.06 0.02 -0.06 -0.01 30 1 -0.05 -0.08 0.03 0.10 0.08 -0.05 -0.05 -0.04 0.03 31 1 -0.04 -0.03 0.19 -0.06 0.01 0.14 0.00 -0.02 0.01 32 1 -0.19 -0.11 0.13 -0.17 -0.11 0.06 -0.03 -0.01 0.02 33 1 -0.15 -0.13 -0.01 -0.15 -0.13 -0.02 -0.02 -0.01 -0.02 34 1 -0.06 0.06 0.05 0.39 -0.20 -0.18 0.04 -0.05 -0.01 35 1 -0.01 0.06 -0.07 0.24 -0.12 0.29 0.04 0.01 0.06 36 1 -0.07 -0.11 0.13 -0.02 0.02 0.04 -0.02 0.02 -0.00 37 1 0.08 -0.03 0.17 -0.03 -0.00 0.04 -0.06 0.04 0.00 38 28 0.14 -0.00 -0.04 -0.06 -0.02 0.02 0.02 0.03 -0.00 22 23 24 A A A Frequencies -- 360.4292 367.7820 378.9839 Red. masses -- 5.9179 2.9326 1.1467 Frc consts -- 0.4530 0.2337 0.0970 IR Inten -- 9.1894 10.5223 0.5016 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.18 -0.02 -0.02 -0.06 -0.01 -0.00 -0.01 0.00 2 16 0.07 0.07 -0.01 0.03 0.02 -0.01 0.01 0.00 -0.00 3 16 -0.09 0.05 -0.01 -0.02 0.03 0.00 -0.00 -0.00 0.00 4 16 0.03 -0.15 -0.00 0.02 -0.07 -0.01 0.00 0.00 -0.00 5 7 -0.02 0.04 -0.03 0.03 -0.07 0.03 0.01 0.01 -0.00 6 7 0.13 -0.02 0.17 -0.12 0.00 -0.10 0.02 -0.00 -0.00 7 7 -0.01 -0.03 -0.03 0.00 0.03 -0.04 -0.04 0.03 -0.01 8 6 0.02 0.05 -0.06 0.02 -0.07 0.07 -0.01 0.01 -0.01 9 6 -0.00 0.03 -0.02 -0.08 -0.07 0.03 -0.00 0.01 0.00 10 6 0.04 0.08 0.09 -0.05 -0.08 -0.05 0.02 0.00 -0.01 11 6 -0.04 -0.04 -0.01 0.01 0.09 0.03 0.01 -0.03 -0.02 12 6 -0.06 -0.07 -0.05 0.09 0.06 0.04 -0.00 -0.00 -0.01 13 6 -0.03 -0.02 -0.02 0.01 0.06 -0.04 -0.04 0.00 -0.02 14 6 0.02 -0.05 -0.05 0.00 -0.01 0.02 -0.01 -0.00 0.05 15 6 0.02 -0.07 -0.00 0.03 -0.01 -0.05 0.01 0.01 0.00 16 6 -0.05 -0.03 -0.03 0.05 -0.04 0.00 0.01 0.02 0.00 17 1 0.09 -0.04 -0.14 0.06 -0.12 -0.02 -0.03 0.03 0.00 18 1 -0.07 0.02 -0.04 -0.12 -0.04 0.08 0.01 -0.00 -0.01 19 1 0.09 0.13 -0.02 0.09 -0.01 0.17 -0.03 -0.02 -0.02 20 1 -0.01 0.03 -0.03 -0.16 -0.18 -0.00 -0.02 -0.02 0.01 21 1 -0.01 0.05 -0.04 -0.17 0.02 0.09 -0.02 0.03 0.01 22 1 0.09 0.16 0.19 -0.09 -0.12 -0.15 0.02 0.00 -0.04 23 1 -0.06 0.22 0.04 0.03 -0.17 -0.02 0.04 -0.01 -0.00 24 1 -0.21 0.09 0.09 0.11 -0.03 -0.04 -0.00 -0.01 -0.01 25 1 -0.18 -0.08 -0.17 0.22 0.16 0.15 -0.05 -0.05 -0.04 26 1 0.09 -0.15 -0.12 -0.15 0.26 0.10 0.05 -0.08 -0.04 27 1 -0.19 0.12 -0.26 0.23 -0.14 0.28 -0.01 0.01 0.01 28 1 -0.20 -0.39 -0.08 0.30 0.36 0.00 0.02 -0.02 -0.02 29 1 -0.06 0.03 0.03 0.02 0.04 -0.08 -0.03 -0.02 -0.03 30 1 0.02 -0.01 -0.02 0.02 0.06 -0.02 -0.07 -0.00 -0.04 31 1 0.10 -0.11 -0.04 -0.04 0.04 0.04 -0.46 0.26 -0.07 32 1 -0.04 -0.08 -0.01 0.05 -0.05 -0.03 0.44 0.01 -0.28 33 1 0.04 0.03 -0.10 0.00 -0.06 0.09 0.01 -0.32 0.54 34 1 0.11 -0.14 -0.08 0.03 0.04 -0.04 0.04 0.02 -0.01 35 1 0.07 -0.05 0.12 0.01 -0.03 -0.06 0.00 -0.02 0.04 36 1 -0.06 -0.00 -0.01 0.05 -0.06 -0.01 0.02 0.02 -0.00 37 1 -0.03 -0.05 -0.04 0.03 -0.00 0.03 0.00 0.01 -0.01 38 28 0.02 0.14 0.04 -0.01 0.07 0.02 0.01 -0.00 0.00 25 26 27 A A A Frequencies -- 416.2211 423.7766 449.2509 Red. masses -- 2.3105 2.0211 2.9374 Frc consts -- 0.2358 0.2139 0.3493 IR Inten -- 2.5288 2.6342 12.2727 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.01 2 16 0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.02 0.02 -0.00 3 16 0.02 0.02 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 4 16 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 5 7 0.01 -0.09 -0.03 0.12 0.01 0.03 -0.11 -0.10 -0.01 6 7 0.01 0.05 -0.01 0.02 0.05 -0.04 0.02 0.01 -0.09 7 7 0.12 -0.03 0.06 -0.08 0.00 0.04 -0.12 0.05 0.09 8 6 -0.02 -0.02 0.10 -0.01 -0.05 0.02 0.06 -0.04 0.04 9 6 -0.04 -0.03 -0.06 -0.06 0.02 0.06 0.01 -0.05 -0.05 10 6 -0.01 0.07 0.02 0.06 0.02 -0.01 0.02 0.00 -0.01 11 6 0.01 -0.01 -0.00 0.01 -0.08 -0.04 0.07 -0.02 -0.05 12 6 -0.04 0.03 -0.00 -0.04 0.05 0.01 -0.01 -0.00 -0.01 13 6 0.08 -0.09 0.08 -0.07 0.02 0.03 0.01 0.14 0.04 14 6 -0.00 0.10 -0.02 0.04 -0.01 -0.02 0.06 0.11 -0.05 15 6 -0.04 0.00 -0.06 -0.03 -0.04 0.05 -0.08 -0.06 0.09 16 6 0.04 -0.05 -0.05 0.09 0.03 -0.09 -0.10 -0.08 0.03 17 1 -0.03 -0.00 0.18 -0.10 0.07 0.01 0.17 -0.18 0.11 18 1 -0.04 0.13 0.05 0.04 -0.10 0.03 0.04 0.05 0.01 19 1 -0.01 -0.08 0.20 -0.08 -0.16 -0.00 0.14 0.08 0.05 20 1 -0.09 -0.09 -0.12 -0.23 -0.23 0.00 0.06 0.02 -0.00 21 1 -0.11 0.04 -0.09 -0.26 0.23 0.17 0.05 -0.10 -0.19 22 1 0.01 0.09 0.10 0.04 0.02 -0.16 0.05 0.04 0.11 23 1 -0.11 0.14 -0.01 0.16 -0.07 0.03 -0.11 0.03 -0.02 24 1 0.04 -0.02 -0.02 0.06 -0.06 -0.05 0.14 -0.03 -0.08 25 1 -0.05 -0.04 0.02 -0.17 -0.15 -0.02 0.05 -0.03 -0.01 26 1 0.05 -0.06 -0.00 0.13 -0.23 -0.06 0.07 -0.03 -0.02 27 1 -0.10 0.11 -0.16 -0.06 0.07 0.03 -0.02 0.01 -0.09 28 1 -0.22 -0.05 0.09 -0.06 0.06 0.03 -0.08 0.01 0.04 29 1 0.15 -0.21 0.10 -0.08 0.04 -0.00 -0.12 0.35 0.06 30 1 -0.09 -0.14 0.12 -0.05 0.02 0.03 0.26 0.20 -0.03 31 1 -0.20 0.15 -0.14 0.18 -0.14 -0.05 0.01 -0.02 -0.25 32 1 0.14 0.29 -0.05 -0.05 -0.05 0.03 0.19 0.20 -0.12 33 1 -0.07 -0.05 0.01 0.10 0.17 -0.10 0.16 0.24 0.02 34 1 -0.28 0.08 0.11 -0.02 -0.04 0.04 -0.01 -0.10 0.03 35 1 -0.11 0.04 -0.35 -0.08 -0.12 0.06 -0.09 -0.13 0.20 36 1 0.02 -0.11 -0.05 0.27 0.16 -0.21 -0.11 -0.02 0.04 37 1 0.03 -0.01 -0.02 -0.10 -0.03 -0.30 -0.11 -0.09 0.02 38 28 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.04 0.00 -0.01 28 29 30 A A A Frequencies -- 461.1329 463.3564 477.3159 Red. masses -- 2.2564 10.8411 2.3088 Frc consts -- 0.2827 1.3714 0.3099 IR Inten -- 0.5859 12.1506 0.5295 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.02 -0.08 0.02 0.05 -0.02 0.01 0.01 2 16 -0.03 0.06 -0.01 0.09 -0.30 0.11 0.01 -0.01 -0.01 3 16 -0.01 -0.06 0.02 0.10 0.34 -0.11 -0.02 -0.01 -0.01 4 16 0.02 0.00 0.00 -0.15 -0.06 -0.04 0.02 0.01 0.01 5 7 -0.05 -0.06 -0.05 -0.07 -0.04 -0.04 -0.09 -0.00 0.06 6 7 0.01 0.05 0.04 0.02 0.04 0.04 -0.04 0.07 0.04 7 7 -0.01 0.08 -0.02 -0.06 0.08 -0.01 0.10 -0.05 -0.01 8 6 -0.01 0.01 0.04 0.03 0.01 -0.00 0.09 -0.04 -0.05 9 6 -0.01 -0.05 -0.08 0.03 -0.05 -0.06 -0.00 0.01 0.09 10 6 0.08 -0.02 -0.09 0.10 -0.04 -0.07 0.08 -0.06 -0.02 11 6 -0.04 -0.07 -0.01 -0.04 -0.07 -0.02 -0.08 -0.03 0.03 12 6 -0.02 0.07 0.01 -0.01 0.05 0.01 -0.00 0.10 -0.01 13 6 -0.08 -0.02 -0.01 -0.08 0.06 -0.02 0.08 0.03 0.03 14 6 0.05 0.01 0.09 0.07 0.01 0.05 -0.04 0.02 -0.04 15 6 0.03 0.06 -0.04 0.00 0.04 0.01 0.01 -0.02 -0.02 16 6 0.00 -0.02 0.06 -0.03 -0.03 0.08 -0.11 0.02 -0.04 17 1 0.03 -0.04 0.10 0.10 -0.08 0.02 0.19 -0.17 -0.08 18 1 -0.05 0.13 0.01 -0.03 0.09 -0.01 0.13 -0.15 -0.02 19 1 0.03 0.03 0.12 0.09 0.09 0.05 0.13 0.13 -0.19 20 1 0.00 -0.08 -0.01 0.06 -0.05 0.04 -0.00 -0.03 0.17 21 1 -0.03 -0.02 -0.16 0.04 -0.05 -0.16 -0.02 0.02 0.03 22 1 0.02 -0.11 -0.23 0.04 -0.13 -0.17 -0.02 -0.17 -0.32 23 1 0.27 0.00 -0.10 0.27 -0.02 -0.08 0.40 -0.18 0.03 24 1 -0.08 -0.05 0.01 -0.10 -0.07 0.00 -0.09 -0.02 0.03 25 1 -0.21 -0.13 -0.02 -0.18 -0.12 -0.01 -0.22 -0.08 0.03 26 1 0.08 -0.20 -0.10 0.07 -0.17 -0.11 0.02 -0.14 -0.03 27 1 -0.02 0.08 0.07 -0.01 0.05 0.07 0.02 0.07 -0.09 28 1 0.02 0.06 -0.01 0.05 0.05 -0.03 -0.06 0.09 0.03 29 1 0.06 -0.25 -0.04 -0.03 -0.03 -0.04 0.10 -0.01 -0.02 30 1 -0.32 -0.07 0.00 -0.15 0.04 -0.02 0.02 0.00 0.14 31 1 0.24 -0.03 0.22 0.21 -0.05 0.10 -0.16 0.08 -0.09 32 1 -0.12 -0.16 0.14 -0.02 -0.14 0.05 0.02 0.17 -0.03 33 1 0.08 0.12 0.01 0.14 0.14 0.04 -0.12 -0.11 -0.06 34 1 0.03 0.09 -0.03 0.08 0.05 -0.04 0.01 -0.12 -0.04 35 1 0.01 0.03 -0.03 0.00 -0.01 0.09 0.09 0.09 0.01 36 1 -0.15 -0.18 0.15 -0.16 -0.13 0.16 -0.00 0.09 -0.12 37 1 0.15 0.05 0.25 0.11 0.01 0.23 -0.22 0.03 -0.10 38 28 0.01 0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 493.3465 528.1119 534.1378 Red. masses -- 20.0461 3.8670 5.2737 Frc consts -- 2.8747 0.6354 0.8865 IR Inten -- 20.8119 6.3739 2.4622 Atom AN X Y Z X Y Z X Y Z 1 16 0.36 -0.14 -0.20 0.08 -0.03 -0.05 0.12 -0.05 -0.07 2 16 -0.29 0.18 0.15 -0.07 -0.04 0.09 -0.09 -0.05 0.12 3 16 0.29 0.10 0.12 -0.08 0.04 -0.07 -0.12 0.05 -0.10 4 16 -0.36 -0.15 -0.10 0.09 0.04 0.03 0.13 0.06 0.04 5 7 -0.03 0.04 0.03 -0.07 -0.04 0.04 0.07 0.03 -0.03 6 7 -0.02 0.01 0.02 0.01 -0.01 -0.06 -0.01 0.00 0.06 7 7 0.05 -0.02 -0.00 0.02 0.09 -0.00 -0.01 -0.08 0.01 8 6 0.08 0.01 -0.06 0.07 -0.05 -0.02 -0.09 0.03 0.04 9 6 0.02 0.02 0.05 -0.01 -0.02 0.06 -0.00 0.03 -0.06 10 6 0.02 -0.03 0.01 -0.04 0.02 0.12 0.02 -0.01 -0.12 11 6 -0.03 0.01 0.03 0.06 0.01 -0.04 -0.06 -0.01 0.03 12 6 0.01 0.02 -0.02 -0.02 -0.02 0.02 0.01 0.01 -0.02 13 6 0.06 0.02 -0.00 -0.08 -0.11 -0.01 0.08 0.09 0.01 14 6 -0.09 0.02 -0.01 0.05 0.06 0.09 -0.07 -0.05 -0.07 15 6 0.01 -0.04 -0.02 0.03 0.03 -0.08 -0.02 -0.03 0.07 16 6 -0.07 -0.02 -0.02 -0.07 0.07 -0.13 0.08 -0.06 0.11 17 1 0.16 -0.09 -0.14 0.16 -0.17 -0.03 -0.19 0.17 0.08 18 1 0.03 -0.07 -0.02 0.09 -0.12 -0.00 -0.09 0.11 0.01 19 1 0.14 0.14 -0.09 0.12 0.10 -0.12 -0.15 -0.14 0.13 20 1 0.04 0.04 0.07 -0.00 0.01 0.04 -0.01 0.01 -0.06 21 1 0.05 -0.01 0.04 -0.01 -0.03 0.01 -0.01 0.03 -0.01 22 1 -0.02 -0.07 -0.08 0.02 0.09 0.27 -0.03 -0.05 -0.28 23 1 0.11 -0.07 0.02 -0.27 0.02 0.12 0.25 -0.02 -0.12 24 1 -0.05 0.00 0.04 0.14 0.01 -0.06 -0.13 -0.00 0.06 25 1 -0.02 0.02 0.03 0.10 0.02 -0.01 -0.09 -0.02 0.00 26 1 -0.04 0.02 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.03 27 1 0.02 0.00 -0.09 -0.03 0.00 0.14 0.02 0.00 -0.15 28 1 -0.03 0.00 -0.00 0.03 0.05 0.01 -0.05 -0.06 0.00 29 1 0.05 0.04 -0.01 0.04 -0.31 0.02 -0.02 0.26 -0.01 30 1 0.08 0.02 0.03 -0.33 -0.16 -0.07 0.30 0.13 0.06 31 1 -0.24 0.12 -0.05 0.13 0.06 0.17 -0.17 -0.03 -0.14 32 1 0.03 0.14 -0.05 -0.01 -0.08 0.08 -0.00 0.09 -0.07 33 1 -0.16 -0.14 0.05 0.07 0.08 0.10 -0.11 -0.11 -0.08 34 1 0.03 -0.11 -0.05 0.06 -0.14 -0.14 -0.07 0.14 0.13 35 1 0.06 0.02 0.03 0.08 0.04 0.05 -0.08 -0.05 -0.08 36 1 -0.05 -0.02 -0.03 0.01 0.06 -0.18 0.01 -0.06 0.16 37 1 -0.07 -0.03 -0.02 -0.19 0.13 -0.14 0.17 -0.11 0.13 38 28 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 569.5149 583.2752 606.6889 Red. masses -- 2.2690 2.3482 2.6157 Frc consts -- 0.4336 0.4707 0.5672 IR Inten -- 7.9078 6.6837 1.6733 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 5 7 0.00 -0.05 0.07 -0.04 -0.06 0.04 -0.04 -0.06 -0.05 6 7 -0.01 -0.04 0.06 0.04 -0.03 -0.01 -0.01 0.04 0.00 7 7 -0.04 0.03 0.03 0.05 -0.05 -0.07 -0.03 -0.05 0.02 8 6 0.05 -0.09 0.09 0.05 -0.07 0.05 0.03 -0.01 -0.03 9 6 -0.02 0.13 -0.03 -0.00 0.06 -0.05 0.02 -0.15 -0.07 10 6 -0.10 0.07 -0.11 -0.00 0.05 -0.07 0.03 -0.03 0.05 11 6 -0.04 0.02 0.04 0.05 -0.04 -0.04 -0.02 0.02 0.02 12 6 0.05 -0.04 -0.08 -0.07 -0.08 0.12 0.03 0.08 -0.08 13 6 0.04 -0.06 -0.08 -0.10 0.03 0.07 0.02 -0.03 -0.06 14 6 0.03 0.02 0.04 -0.05 -0.07 -0.04 -0.04 -0.08 -0.01 15 6 -0.02 -0.01 0.06 0.04 0.09 -0.02 -0.02 0.10 0.18 16 6 0.01 0.01 -0.02 0.03 0.09 0.01 0.06 0.14 0.04 17 1 0.08 -0.13 0.10 0.12 -0.16 0.08 0.09 -0.10 0.00 18 1 0.02 -0.05 0.08 0.03 -0.02 0.05 0.01 0.02 -0.03 19 1 0.09 -0.03 0.11 0.12 0.03 0.06 0.07 0.06 -0.01 20 1 0.10 0.37 -0.13 0.07 0.19 -0.06 0.02 -0.18 0.01 21 1 0.16 -0.07 -0.08 0.09 -0.04 -0.15 -0.02 -0.11 -0.14 22 1 -0.13 0.10 -0.39 0.02 0.12 -0.11 0.04 -0.09 0.26 23 1 0.17 -0.03 -0.07 0.02 0.03 -0.06 -0.15 0.13 -0.02 24 1 -0.12 0.04 0.08 0.04 -0.06 -0.05 -0.02 0.02 0.02 25 1 0.04 0.05 -0.02 0.01 -0.05 -0.02 -0.03 0.02 0.02 26 1 -0.09 0.09 0.03 0.07 -0.06 -0.06 -0.01 0.01 0.01 27 1 0.03 -0.01 -0.21 -0.09 -0.06 0.32 0.05 0.06 -0.13 28 1 -0.02 -0.18 -0.09 0.06 0.01 0.07 0.00 0.06 -0.07 29 1 0.12 -0.17 -0.16 -0.26 0.29 0.23 0.07 -0.08 -0.18 30 1 -0.12 -0.09 -0.11 0.24 0.11 0.05 -0.09 -0.07 0.03 31 1 0.06 -0.01 0.04 -0.07 0.01 0.04 -0.04 -0.05 0.03 32 1 0.04 -0.04 0.01 -0.09 -0.06 -0.01 -0.05 -0.10 -0.01 33 1 0.08 0.08 0.08 -0.12 -0.17 -0.08 -0.04 -0.09 0.00 34 1 0.02 -0.02 0.03 -0.06 0.20 0.07 -0.09 0.29 0.26 35 1 -0.04 -0.05 0.10 0.03 0.17 -0.20 -0.09 0.10 -0.02 36 1 0.18 0.14 -0.13 0.13 0.20 -0.04 0.20 0.47 0.00 37 1 -0.19 0.01 -0.17 -0.13 0.14 -0.05 -0.20 0.06 -0.22 38 28 0.01 0.00 -0.01 -0.00 0.01 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 756.2538 761.1500 792.4461 Red. masses -- 2.2239 2.1934 3.2740 Frc consts -- 0.7494 0.7487 1.2113 IR Inten -- 18.8095 22.4616 76.4462 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 7 0.03 0.01 0.00 -0.07 -0.04 -0.03 0.11 0.09 0.05 6 7 0.04 -0.02 0.03 0.05 -0.01 0.04 0.07 -0.04 0.08 7 7 -0.10 0.03 -0.00 0.04 -0.01 -0.00 0.13 -0.06 -0.01 8 6 0.01 -0.02 0.01 -0.04 0.08 -0.07 0.03 -0.05 0.06 9 6 -0.03 -0.06 0.00 -0.06 0.00 0.09 0.00 -0.10 -0.06 10 6 -0.10 -0.04 -0.02 -0.09 -0.04 0.07 -0.10 -0.04 -0.13 11 6 0.07 -0.01 -0.06 0.08 -0.01 -0.07 0.08 -0.01 -0.05 12 6 0.03 0.08 0.09 -0.01 0.07 -0.02 -0.02 0.11 -0.07 13 6 0.08 0.05 0.12 -0.07 0.06 -0.01 -0.13 0.09 -0.02 14 6 -0.05 -0.09 -0.07 0.02 0.03 0.01 0.03 0.05 0.04 15 6 0.00 0.06 -0.06 0.03 -0.07 0.01 -0.05 -0.01 0.07 16 6 0.01 0.07 -0.02 0.11 -0.08 0.01 -0.14 -0.02 0.02 17 1 0.01 -0.02 -0.03 -0.01 0.04 -0.02 -0.05 0.05 -0.07 18 1 -0.00 -0.06 0.03 -0.05 0.13 -0.09 0.02 -0.20 0.11 19 1 0.02 -0.01 0.01 -0.03 0.10 -0.05 -0.03 -0.13 0.02 20 1 0.05 0.10 -0.05 0.12 0.35 0.03 -0.01 -0.12 -0.08 21 1 0.11 -0.22 0.09 0.21 -0.30 0.03 0.02 -0.12 0.23 22 1 -0.10 -0.01 -0.08 -0.12 0.00 -0.24 -0.04 0.03 0.12 23 1 -0.04 -0.04 -0.02 0.15 -0.23 0.15 -0.27 0.18 -0.23 24 1 0.07 -0.01 -0.05 0.07 0.01 -0.05 -0.04 0.01 0.00 25 1 0.10 0.00 -0.06 0.11 0.00 -0.08 0.10 -0.01 -0.13 26 1 0.06 0.01 -0.05 0.07 0.01 -0.06 0.08 0.02 -0.12 27 1 -0.03 0.18 -0.34 -0.02 0.09 -0.00 -0.01 0.08 0.09 28 1 -0.33 -0.14 0.26 0.04 0.01 -0.08 0.20 0.04 -0.24 29 1 0.23 -0.18 -0.11 -0.02 -0.03 -0.02 -0.06 -0.04 0.04 30 1 -0.24 -0.03 0.18 -0.15 0.03 0.10 -0.23 0.04 0.19 31 1 -0.05 -0.12 -0.10 0.03 0.02 0.02 -0.02 0.12 0.06 32 1 -0.03 -0.11 -0.10 -0.00 0.05 0.04 -0.00 0.17 0.11 33 1 -0.01 -0.03 -0.03 -0.00 0.02 -0.02 -0.07 -0.07 -0.07 34 1 0.16 -0.06 -0.19 -0.15 0.18 0.19 -0.05 -0.15 0.04 35 1 0.06 0.02 0.18 -0.12 -0.15 -0.31 0.10 0.21 0.10 36 1 -0.07 -0.10 0.01 0.18 0.13 -0.00 -0.06 -0.03 -0.05 37 1 0.11 0.15 0.13 -0.05 -0.10 -0.13 -0.12 -0.13 -0.07 38 28 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 877.7228 908.5002 912.7744 Red. masses -- 1.7292 2.1462 2.2387 Frc consts -- 0.7849 1.0437 1.0990 IR Inten -- 2.2468 4.8243 16.1017 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.04 -0.03 -0.06 -0.06 -0.02 -0.01 0.08 -0.05 -0.11 6 7 0.02 0.05 0.02 -0.02 -0.10 -0.01 -0.03 -0.04 -0.03 7 7 0.00 -0.06 0.08 0.01 -0.05 0.10 0.06 0.02 -0.07 8 6 0.01 -0.03 0.01 -0.00 -0.03 0.01 0.02 -0.03 -0.01 9 6 -0.04 -0.04 0.02 0.04 0.14 0.00 0.01 0.08 -0.03 10 6 -0.04 0.01 0.08 0.05 -0.04 -0.01 0.02 -0.00 0.14 11 6 0.02 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.01 -0.02 12 6 -0.02 0.01 -0.08 0.02 0.02 -0.08 0.01 -0.04 0.06 13 6 -0.02 -0.06 -0.04 -0.08 0.11 0.04 -0.02 0.09 0.01 14 6 -0.00 -0.01 0.02 -0.01 -0.05 -0.00 0.01 -0.00 -0.02 15 6 -0.04 0.06 0.01 0.02 -0.01 -0.02 -0.06 0.06 0.10 16 6 0.00 0.09 -0.06 0.07 0.08 -0.06 -0.11 -0.04 0.01 17 1 -0.00 -0.01 0.01 0.06 -0.12 0.11 -0.05 0.06 0.07 18 1 -0.02 0.04 -0.01 0.04 0.08 -0.03 -0.07 0.19 -0.07 19 1 0.02 -0.06 0.07 0.05 0.07 0.01 0.01 -0.18 0.20 20 1 0.03 0.16 -0.13 -0.05 -0.06 0.08 -0.06 0.05 -0.23 21 1 0.09 -0.19 -0.01 -0.11 0.31 -0.12 -0.06 0.17 -0.13 22 1 -0.09 -0.00 -0.25 0.08 -0.04 0.19 -0.05 -0.07 -0.17 23 1 0.27 -0.13 0.14 -0.17 -0.11 0.02 0.23 -0.26 0.24 24 1 0.01 0.00 -0.01 -0.05 0.06 0.05 0.09 0.03 -0.04 25 1 -0.01 -0.00 -0.00 0.12 0.03 -0.11 0.09 0.02 -0.02 26 1 0.04 -0.01 -0.04 -0.10 0.07 0.07 -0.06 0.02 0.10 27 1 -0.02 0.00 0.18 0.11 -0.10 -0.11 0.03 -0.05 -0.11 28 1 0.15 0.13 -0.16 0.16 -0.05 -0.20 -0.06 -0.11 0.08 29 1 -0.17 0.18 0.09 0.06 -0.13 -0.02 0.12 -0.15 -0.06 30 1 0.29 0.01 -0.02 -0.35 0.03 0.26 -0.26 0.03 0.01 31 1 -0.04 -0.05 -0.07 -0.08 -0.13 -0.16 -0.01 0.14 0.13 32 1 0.04 0.10 0.03 0.03 0.17 0.05 -0.07 -0.04 0.02 33 1 -0.00 0.01 -0.01 -0.03 -0.00 -0.10 -0.07 -0.14 -0.04 34 1 0.02 -0.22 -0.09 -0.08 -0.13 0.02 0.05 0.04 0.03 35 1 0.05 0.08 0.23 -0.03 -0.07 -0.04 0.09 0.25 0.19 36 1 -0.21 -0.23 0.05 -0.12 -0.11 0.06 -0.06 0.00 -0.02 37 1 0.30 0.15 0.22 0.22 0.19 0.17 -0.06 -0.23 -0.15 38 28 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 44 45 A A A Frequencies -- 988.7703 1000.0947 1006.7072 Red. masses -- 2.3200 2.1299 2.1156 Frc consts -- 1.3364 1.2551 1.2633 IR Inten -- 6.9390 5.9917 17.0755 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 7 -0.00 -0.02 -0.06 0.05 0.04 -0.03 -0.05 0.02 -0.05 6 7 0.02 -0.01 0.10 -0.01 0.01 -0.01 0.01 0.03 0.01 7 7 -0.05 0.03 -0.02 -0.05 -0.05 0.06 0.04 -0.06 -0.04 8 6 0.00 -0.04 -0.01 0.03 -0.03 0.03 -0.01 -0.07 0.03 9 6 0.07 0.14 0.01 0.03 -0.01 -0.05 0.04 0.05 0.06 10 6 -0.07 -0.12 -0.02 -0.03 0.00 0.06 -0.05 -0.05 -0.05 11 6 0.07 -0.02 -0.03 -0.00 -0.00 -0.02 0.01 0.02 -0.01 12 6 -0.06 0.10 -0.05 0.06 -0.01 0.03 0.03 0.01 0.14 13 6 0.08 -0.12 0.05 -0.06 0.00 -0.04 -0.03 0.00 -0.14 14 6 -0.02 0.02 -0.01 -0.01 0.01 0.06 0.04 0.05 0.02 15 6 0.03 0.02 -0.02 0.15 -0.06 -0.10 -0.03 -0.04 0.07 16 6 -0.05 -0.02 0.02 -0.13 0.06 0.07 0.05 0.05 -0.07 17 1 0.01 -0.04 0.15 -0.04 0.07 -0.05 0.05 -0.13 0.12 18 1 -0.03 0.22 -0.10 -0.02 -0.08 0.06 0.04 0.08 -0.03 19 1 0.05 -0.08 0.15 -0.01 -0.13 0.06 0.06 0.03 0.03 20 1 -0.10 -0.14 -0.00 -0.04 -0.07 -0.17 -0.02 -0.08 0.14 21 1 -0.12 0.35 0.04 -0.05 0.08 -0.02 -0.02 0.10 0.11 22 1 -0.10 -0.23 0.16 -0.10 -0.11 -0.12 -0.06 -0.13 0.12 23 1 -0.16 -0.20 0.02 0.17 -0.05 0.08 -0.14 -0.02 -0.06 24 1 -0.09 0.04 0.06 0.09 0.01 -0.05 0.07 -0.07 -0.06 25 1 0.10 -0.00 -0.16 0.03 0.01 0.03 -0.10 -0.02 0.11 26 1 0.06 0.03 -0.12 -0.03 0.00 0.07 0.08 -0.06 -0.05 27 1 -0.04 0.07 0.18 -0.00 0.08 -0.17 -0.11 0.22 -0.13 28 1 0.02 0.27 -0.03 -0.10 -0.15 0.08 -0.27 -0.17 0.28 29 1 -0.07 0.14 0.11 -0.09 0.07 -0.20 -0.07 0.08 -0.30 30 1 0.29 -0.07 0.07 0.02 0.02 -0.01 0.12 0.05 -0.24 31 1 0.06 -0.01 0.03 -0.01 -0.22 -0.20 0.03 0.17 0.14 32 1 0.00 -0.16 -0.09 0.11 0.15 0.02 -0.03 0.02 0.06 33 1 0.06 0.09 0.11 0.08 0.21 0.02 -0.04 -0.08 -0.00 34 1 0.06 0.15 -0.01 -0.15 0.15 0.13 -0.10 -0.10 0.10 35 1 0.01 0.01 -0.05 0.03 -0.06 -0.45 -0.08 -0.09 -0.01 36 1 -0.01 0.14 0.02 -0.10 0.28 0.10 -0.21 -0.05 0.13 37 1 -0.12 -0.06 -0.07 -0.18 0.13 0.10 0.29 0.02 0.08 38 28 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1029.6603 1032.8021 1045.5163 Red. masses -- 2.4891 2.1697 2.6700 Frc consts -- 1.5548 1.3636 1.7196 IR Inten -- 68.1779 32.6320 55.6609 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 -0.02 0.14 -0.10 0.03 -0.07 -0.09 0.00 0.07 -0.04 6 7 0.01 0.02 -0.01 0.04 0.01 -0.06 0.03 -0.08 -0.06 7 7 0.02 0.13 -0.01 -0.02 0.00 0.04 -0.06 -0.11 -0.11 8 6 0.04 -0.12 0.10 0.02 -0.04 -0.07 0.03 -0.05 0.04 9 6 -0.07 -0.00 0.02 -0.00 -0.00 0.19 -0.11 0.02 -0.03 10 6 0.05 -0.02 0.02 0.01 0.03 -0.10 0.11 -0.05 0.02 11 6 -0.00 0.02 0.02 -0.06 0.03 0.06 -0.08 -0.04 0.06 12 6 -0.04 -0.03 -0.04 0.05 -0.01 -0.02 0.04 0.11 -0.00 13 6 0.05 0.02 0.04 -0.04 -0.00 0.02 -0.02 -0.06 0.07 14 6 -0.04 -0.05 -0.09 -0.02 -0.02 0.01 0.05 0.13 0.06 15 6 0.04 -0.11 0.07 0.06 0.06 -0.01 -0.04 -0.01 -0.05 16 6 -0.04 0.03 -0.05 -0.07 -0.03 -0.00 0.04 0.02 0.03 17 1 -0.02 -0.03 -0.01 -0.05 0.06 0.13 -0.04 0.06 -0.03 18 1 0.01 -0.16 0.12 -0.12 0.36 -0.18 -0.04 -0.05 0.05 19 1 0.02 -0.14 0.06 0.05 -0.20 0.26 0.00 -0.13 0.08 20 1 0.06 0.21 0.06 0.04 0.06 0.18 0.08 0.32 0.03 21 1 0.10 -0.20 0.01 0.15 -0.19 0.36 0.10 -0.21 -0.19 22 1 0.10 0.08 0.05 0.14 0.27 0.06 0.22 0.16 0.12 23 1 -0.01 0.01 0.01 -0.20 0.08 -0.13 -0.13 -0.11 0.04 24 1 -0.05 -0.03 0.02 -0.07 -0.04 0.04 -0.04 0.10 0.08 25 1 -0.08 -0.01 0.04 -0.15 -0.01 0.10 0.13 0.04 -0.10 26 1 0.05 -0.03 -0.06 0.01 -0.03 -0.03 -0.20 0.08 0.17 27 1 0.03 -0.13 0.13 0.01 0.06 -0.09 0.02 0.13 -0.15 28 1 0.11 0.14 -0.08 0.03 -0.14 -0.06 -0.11 -0.01 0.06 29 1 0.11 -0.09 0.17 -0.06 0.03 0.05 -0.15 0.17 -0.12 30 1 -0.10 -0.01 -0.06 -0.02 0.00 0.05 0.15 -0.05 0.32 31 1 0.06 0.03 0.09 -0.02 -0.11 -0.09 0.07 0.19 0.14 32 1 -0.07 -0.26 -0.14 0.03 0.04 -0.00 -0.02 -0.01 0.05 33 1 0.02 -0.04 0.06 0.02 0.06 -0.00 -0.01 0.02 0.06 34 1 -0.19 0.08 0.25 0.01 0.11 0.03 0.12 0.00 -0.15 35 1 -0.13 -0.18 -0.30 0.12 0.19 -0.04 -0.03 -0.06 0.08 36 1 -0.31 0.12 0.18 -0.01 -0.00 -0.05 0.06 0.11 0.03 37 1 0.20 -0.08 0.01 -0.08 -0.08 -0.06 0.01 -0.00 -0.02 38 28 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1061.9835 1086.8945 1094.6014 Red. masses -- 1.7780 2.1436 1.8543 Frc consts -- 1.1815 1.4920 1.3090 IR Inten -- 6.9613 16.0299 29.4026 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 -0.01 -0.03 0.02 0.05 -0.07 -0.01 -0.01 0.01 0.01 6 7 -0.00 -0.02 -0.02 -0.04 -0.00 0.02 0.05 0.08 -0.01 7 7 -0.01 0.03 -0.03 -0.01 -0.04 -0.08 -0.03 -0.02 -0.04 8 6 -0.03 0.03 0.00 0.01 0.00 -0.07 -0.01 0.00 0.01 9 6 0.09 -0.05 0.03 0.04 -0.02 0.05 0.01 0.02 -0.04 10 6 -0.04 0.09 -0.01 0.00 0.07 -0.02 -0.07 -0.08 0.02 11 6 -0.03 -0.05 0.00 0.04 -0.00 -0.03 -0.02 0.12 0.02 12 6 0.09 0.04 -0.04 -0.05 -0.05 -0.01 0.09 -0.08 -0.06 13 6 -0.05 -0.05 0.09 0.05 0.03 0.04 -0.03 -0.00 0.11 14 6 -0.01 0.03 -0.05 0.04 0.06 -0.00 0.02 0.04 -0.00 15 6 0.03 -0.01 0.07 -0.07 -0.12 -0.03 -0.01 0.00 -0.01 16 6 -0.02 0.00 -0.06 -0.03 0.14 0.09 0.02 -0.00 0.01 17 1 0.05 -0.07 -0.02 -0.02 0.03 0.09 0.02 -0.04 -0.00 18 1 0.07 -0.08 0.02 -0.06 0.24 -0.14 0.03 -0.05 0.02 19 1 -0.02 0.14 -0.13 0.06 -0.08 0.17 -0.00 0.06 -0.05 20 1 -0.04 -0.23 -0.03 -0.00 -0.08 0.02 -0.04 -0.03 -0.08 21 1 -0.06 0.10 0.14 0.03 -0.02 0.16 -0.04 0.08 -0.06 22 1 -0.11 0.01 -0.18 -0.02 0.05 -0.06 -0.08 -0.10 0.02 23 1 0.19 0.07 -0.00 0.09 0.16 -0.05 -0.06 -0.17 0.06 24 1 0.03 0.13 0.03 -0.04 -0.01 0.01 0.10 -0.23 -0.13 25 1 0.21 0.04 -0.13 0.00 -0.01 -0.05 -0.40 -0.04 0.40 26 1 -0.20 0.10 0.19 0.05 0.00 -0.07 0.26 -0.18 -0.16 27 1 0.01 0.14 -0.16 0.06 -0.21 0.07 0.09 -0.07 -0.14 28 1 0.00 -0.17 -0.06 0.07 0.08 -0.05 0.20 -0.27 -0.21 29 1 -0.16 0.14 0.09 0.12 -0.09 -0.04 -0.04 0.01 0.10 30 1 0.16 -0.01 0.18 -0.14 -0.02 0.11 -0.04 -0.03 0.27 31 1 0.10 0.18 0.21 0.03 0.20 0.14 0.02 0.11 0.08 32 1 -0.10 -0.28 -0.10 -0.06 -0.03 0.03 -0.04 -0.05 0.01 33 1 0.00 -0.07 0.10 -0.05 -0.10 -0.01 -0.03 -0.05 0.01 34 1 -0.12 0.03 0.17 -0.05 -0.16 -0.06 0.05 0.02 -0.05 35 1 -0.03 0.00 -0.13 -0.23 -0.40 -0.00 -0.02 -0.03 0.02 36 1 -0.18 -0.10 0.04 -0.01 0.20 0.09 0.02 0.03 0.01 37 1 0.16 -0.00 0.07 -0.12 0.35 0.23 -0.01 -0.00 -0.02 38 28 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1104.0882 1135.7005 1152.6595 Red. masses -- 2.3142 1.4638 1.4916 Frc consts -- 1.6621 1.1124 1.1676 IR Inten -- 40.0818 8.9763 13.7434 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.08 0.09 -0.09 -0.03 0.05 -0.03 0.06 -0.02 0.03 6 7 -0.08 0.02 0.05 0.05 0.00 0.03 0.03 -0.04 0.03 7 7 -0.07 -0.09 -0.05 0.03 0.06 0.02 0.00 -0.05 -0.03 8 6 -0.01 -0.08 0.06 0.02 -0.04 -0.01 -0.08 -0.00 -0.01 9 6 0.05 -0.03 0.06 0.01 -0.00 -0.00 -0.02 0.00 -0.01 10 6 -0.01 0.10 0.01 -0.02 -0.00 0.00 0.03 -0.01 -0.00 11 6 0.07 -0.02 -0.06 -0.09 -0.02 -0.07 -0.06 0.02 -0.05 12 6 -0.02 -0.07 -0.02 0.01 0.02 -0.01 -0.07 0.01 0.01 13 6 0.02 0.02 0.04 -0.00 -0.02 0.00 0.05 0.02 -0.02 14 6 0.02 0.04 0.08 0.01 -0.05 -0.01 -0.06 0.05 0.02 15 6 0.01 0.07 -0.02 -0.05 -0.01 -0.04 0.02 -0.01 0.02 16 6 0.05 -0.05 -0.03 0.03 -0.00 0.05 -0.02 0.01 -0.02 17 1 0.04 -0.13 0.06 -0.03 0.02 0.07 0.13 -0.25 0.17 18 1 0.06 -0.06 0.04 -0.05 0.10 -0.04 0.14 0.11 -0.09 19 1 0.02 0.04 -0.05 0.04 -0.10 0.12 0.06 0.28 -0.10 20 1 0.04 -0.14 0.25 0.02 -0.07 0.16 -0.02 0.07 -0.15 21 1 -0.00 0.01 0.15 -0.01 0.02 0.03 0.04 -0.06 0.13 22 1 -0.12 -0.12 -0.07 -0.09 -0.14 0.01 0.09 0.13 0.00 23 1 0.23 0.30 -0.07 0.10 0.13 -0.04 -0.02 0.03 -0.01 24 1 0.02 0.02 -0.03 0.43 0.05 -0.24 0.32 -0.06 -0.21 25 1 0.08 -0.01 -0.08 0.13 0.05 0.22 -0.03 0.02 0.25 26 1 0.01 0.03 -0.02 -0.23 -0.04 0.43 -0.05 -0.10 0.24 27 1 0.10 -0.23 -0.01 -0.10 0.18 0.10 0.02 -0.11 0.09 28 1 0.07 0.02 -0.05 0.09 -0.13 -0.11 0.04 0.08 -0.03 29 1 0.07 -0.05 -0.08 -0.02 -0.01 0.20 0.09 -0.04 -0.11 30 1 -0.08 -0.03 0.18 0.03 0.00 -0.10 -0.05 -0.02 0.12 31 1 -0.05 -0.07 -0.11 -0.07 -0.01 -0.04 0.12 -0.15 -0.05 32 1 0.07 0.20 0.10 0.00 0.10 0.05 0.08 -0.17 -0.16 33 1 -0.00 0.09 -0.05 -0.05 -0.08 -0.11 0.14 0.27 0.21 34 1 0.23 0.28 -0.11 0.06 -0.06 -0.12 -0.02 0.03 0.06 35 1 0.06 0.10 0.07 -0.08 -0.13 0.11 0.07 0.12 -0.07 36 1 -0.05 0.11 0.09 0.11 0.09 0.00 -0.07 -0.03 0.01 37 1 0.15 -0.30 -0.21 -0.12 0.03 -0.03 0.11 -0.06 -0.01 38 28 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 1156.6494 1169.7602 1183.3124 Red. masses -- 1.4036 1.7323 1.7857 Frc consts -- 1.1063 1.3966 1.4732 IR Inten -- 12.0618 14.6721 26.1131 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 7 0.04 0.01 -0.02 0.03 0.09 0.02 -0.04 -0.02 -0.06 6 7 0.06 -0.01 -0.05 -0.05 0.04 -0.03 0.05 -0.00 -0.06 7 7 -0.03 0.03 -0.03 0.07 0.03 0.02 0.09 -0.01 -0.06 8 6 -0.08 -0.01 0.02 -0.07 -0.08 -0.04 0.03 0.02 0.04 9 6 0.03 -0.02 -0.01 -0.04 -0.02 -0.05 0.06 -0.02 0.03 10 6 -0.02 -0.01 0.01 0.01 -0.01 0.04 -0.06 0.03 -0.01 11 6 -0.03 -0.01 0.06 0.05 -0.02 0.03 -0.01 -0.01 0.06 12 6 -0.01 0.02 -0.00 0.07 -0.02 0.00 -0.01 0.00 0.02 13 6 0.02 -0.00 0.01 -0.06 -0.01 0.01 0.01 0.03 -0.00 14 6 0.06 -0.04 0.03 -0.05 -0.00 -0.02 -0.10 0.01 0.04 15 6 -0.01 -0.01 -0.01 -0.04 -0.02 -0.03 -0.09 -0.03 -0.00 16 6 -0.02 0.01 0.02 0.03 -0.00 0.06 0.04 0.04 0.04 17 1 0.15 -0.31 0.14 0.11 -0.29 0.36 -0.03 0.10 -0.16 18 1 0.18 0.02 -0.04 0.10 0.35 -0.21 -0.03 -0.19 0.11 19 1 0.05 0.32 -0.16 0.16 0.20 0.11 -0.07 -0.09 -0.07 20 1 -0.05 -0.03 -0.23 0.04 0.04 0.09 -0.02 -0.15 -0.00 21 1 0.01 0.00 0.17 0.02 -0.07 0.03 -0.04 0.09 -0.02 22 1 0.04 0.16 -0.09 -0.06 -0.16 0.02 -0.05 0.08 -0.10 23 1 -0.01 -0.17 0.07 0.10 0.14 -0.02 -0.02 -0.20 0.08 24 1 -0.13 0.03 0.11 -0.20 0.05 0.13 -0.14 0.02 0.10 25 1 -0.01 0.00 -0.07 0.04 -0.01 -0.18 -0.02 -0.01 -0.07 26 1 -0.03 0.04 -0.04 0.03 0.07 -0.16 -0.01 0.04 -0.07 27 1 -0.09 0.12 0.12 0.02 0.06 -0.14 -0.13 0.17 0.12 28 1 -0.01 0.05 0.01 -0.02 -0.12 0.01 0.06 -0.13 -0.07 29 1 0.03 -0.04 0.14 -0.08 0.03 0.06 0.06 -0.07 0.16 30 1 -0.05 0.01 -0.15 0.04 0.02 -0.02 -0.07 0.01 -0.02 31 1 -0.15 0.03 -0.08 0.08 -0.10 -0.02 0.10 -0.34 -0.18 32 1 0.01 0.31 0.19 0.03 -0.16 -0.14 0.18 -0.10 -0.21 33 1 -0.11 -0.15 -0.24 0.09 0.13 0.13 0.19 0.41 0.19 34 1 0.11 0.17 -0.04 -0.05 -0.22 -0.07 0.09 -0.05 -0.12 35 1 -0.09 -0.14 0.01 0.06 0.09 0.04 -0.04 -0.04 0.12 36 1 -0.09 0.15 0.10 0.17 0.01 -0.05 -0.01 0.15 0.10 37 1 0.03 -0.09 -0.05 -0.07 -0.02 -0.05 0.03 -0.04 -0.04 38 28 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 1230.8756 1240.2392 1263.2097 Red. masses -- 2.2098 2.5089 1.9064 Frc consts -- 1.9725 2.2738 1.7924 IR Inten -- 6.7844 3.2512 5.2110 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.04 0.04 -0.10 -0.09 0.10 0.10 0.05 -0.05 -0.03 6 7 0.02 -0.06 -0.01 0.12 -0.00 -0.07 0.05 0.13 -0.04 7 7 0.02 -0.04 0.16 -0.07 -0.07 -0.01 -0.05 -0.08 0.05 8 6 -0.02 -0.02 0.05 0.05 -0.07 -0.08 -0.02 0.03 0.03 9 6 0.07 -0.02 0.01 0.05 -0.06 -0.09 -0.05 0.04 0.02 10 6 -0.01 0.04 0.01 -0.08 0.01 0.05 -0.01 -0.05 -0.02 11 6 -0.01 0.03 0.01 -0.04 -0.01 0.07 -0.02 -0.08 0.02 12 6 -0.05 0.02 0.02 -0.07 -0.02 -0.00 -0.02 -0.08 0.01 13 6 -0.01 0.02 -0.06 0.06 0.06 -0.01 0.05 0.07 0.00 14 6 0.01 0.03 -0.11 0.01 0.04 0.00 0.01 0.05 -0.04 15 6 0.00 0.06 -0.10 0.06 0.01 0.05 0.03 0.01 -0.03 16 6 0.02 -0.06 0.08 0.03 -0.03 -0.07 -0.02 -0.00 0.00 17 1 0.05 -0.10 -0.03 -0.12 0.15 0.22 0.04 -0.05 -0.09 18 1 0.07 -0.10 0.06 -0.18 0.28 -0.15 0.07 -0.09 0.05 19 1 -0.02 0.08 -0.11 0.11 -0.22 0.33 -0.04 0.09 -0.12 20 1 -0.03 -0.12 -0.11 0.01 -0.19 0.06 0.00 0.12 0.06 21 1 -0.01 0.06 0.19 -0.06 0.07 0.07 0.04 -0.06 -0.03 22 1 0.06 0.25 -0.16 -0.06 0.11 -0.22 -0.12 -0.36 0.20 23 1 -0.01 -0.16 0.09 0.06 -0.10 0.09 -0.00 0.14 -0.09 24 1 -0.02 -0.08 -0.01 -0.10 0.04 0.09 -0.03 0.21 0.10 25 1 -0.09 -0.01 0.06 -0.02 0.00 -0.03 0.18 0.00 -0.15 26 1 0.07 -0.05 -0.04 -0.05 0.03 -0.00 -0.20 0.15 0.07 27 1 0.02 -0.08 0.01 -0.14 0.07 0.24 -0.23 0.20 0.26 28 1 -0.01 0.08 0.01 0.02 0.14 0.00 0.19 -0.20 -0.18 29 1 -0.00 0.04 -0.23 0.15 -0.10 -0.04 0.16 -0.13 0.00 30 1 -0.02 -0.01 0.16 -0.12 0.02 -0.01 -0.12 0.04 -0.08 31 1 0.13 0.24 0.26 0.03 0.06 0.05 0.09 0.13 0.13 32 1 -0.20 -0.32 -0.08 -0.03 -0.04 0.00 -0.11 -0.17 -0.03 33 1 -0.02 -0.22 0.17 0.00 -0.01 0.05 -0.00 -0.09 0.12 34 1 0.00 -0.14 -0.14 -0.04 0.07 0.12 0.00 0.02 -0.01 35 1 -0.01 -0.07 0.13 0.04 0.06 -0.10 0.07 0.09 -0.03 36 1 0.18 0.17 -0.01 0.06 -0.27 -0.15 -0.03 0.06 0.03 37 1 -0.19 0.02 -0.01 0.01 0.14 0.09 -0.02 -0.02 -0.02 38 28 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1283.7193 1288.5927 1314.5323 Red. masses -- 1.3514 1.3229 1.3408 Frc consts -- 1.3121 1.2942 1.3651 IR Inten -- 9.5925 5.3844 9.9290 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 -0.01 -0.05 -0.05 -0.02 0.01 -0.05 0.00 -0.05 6 7 0.07 0.03 0.02 0.03 0.05 -0.01 -0.05 -0.02 -0.01 7 7 -0.03 0.00 -0.03 0.04 -0.02 -0.00 -0.05 0.03 -0.04 8 6 -0.01 0.01 0.02 0.02 0.01 0.01 0.01 -0.00 0.03 9 6 0.02 0.00 0.02 0.00 0.05 -0.04 0.01 0.02 -0.03 10 6 -0.04 -0.01 -0.01 0.01 -0.07 0.03 0.04 -0.01 0.02 11 6 -0.03 -0.01 0.01 -0.02 -0.02 0.01 0.02 0.01 -0.00 12 6 0.01 -0.04 -0.06 0.02 -0.04 -0.03 -0.02 0.04 0.04 13 6 -0.02 0.01 0.05 -0.04 0.01 0.02 0.05 -0.02 -0.01 14 6 0.02 0.01 0.01 -0.02 0.00 0.00 0.02 -0.01 0.02 15 6 -0.01 -0.05 -0.01 -0.01 0.03 0.01 -0.00 -0.03 0.03 16 6 0.03 0.02 0.06 0.01 -0.02 -0.02 0.04 -0.01 0.02 17 1 0.02 -0.04 -0.06 -0.03 0.06 -0.03 0.01 -0.01 -0.03 18 1 0.04 -0.07 0.04 -0.08 -0.04 0.04 -0.02 -0.06 0.05 19 1 -0.02 0.03 -0.05 -0.04 -0.06 -0.02 -0.03 -0.00 -0.05 20 1 0.01 -0.07 0.11 -0.09 0.08 -0.40 -0.04 0.03 -0.23 21 1 -0.00 0.03 -0.07 0.07 -0.04 0.61 0.04 -0.03 0.45 22 1 -0.02 0.04 -0.02 0.04 -0.03 0.07 0.04 -0.00 0.02 23 1 0.00 -0.03 0.01 0.13 0.26 -0.10 0.02 0.05 -0.01 24 1 0.02 0.06 0.02 0.01 0.07 0.02 0.00 -0.06 -0.02 25 1 0.04 0.01 0.04 0.07 0.01 -0.02 -0.02 -0.01 -0.04 26 1 -0.06 0.01 0.07 -0.05 0.02 0.03 0.04 -0.01 -0.05 27 1 0.12 -0.17 -0.08 0.11 -0.14 -0.14 -0.10 0.14 0.12 28 1 -0.20 0.42 0.26 -0.13 0.25 0.18 0.18 -0.34 -0.23 29 1 -0.01 -0.01 -0.01 -0.04 -0.00 0.00 0.04 0.01 -0.02 30 1 -0.07 0.04 -0.24 -0.02 0.02 -0.06 0.05 -0.03 0.08 31 1 -0.04 0.03 -0.02 0.04 -0.05 -0.01 -0.08 0.02 -0.04 32 1 -0.01 0.02 0.03 0.03 -0.03 -0.04 0.02 0.09 0.05 33 1 -0.01 0.00 -0.03 0.02 0.04 0.03 -0.01 0.03 -0.08 34 1 -0.24 -0.39 0.05 0.09 0.09 -0.04 -0.21 -0.28 0.10 35 1 0.26 0.44 -0.12 -0.13 -0.19 0.09 0.19 0.34 -0.09 36 1 0.14 -0.00 -0.03 -0.04 0.02 0.03 0.16 -0.10 -0.09 37 1 0.01 -0.02 -0.02 -0.08 0.10 0.04 -0.13 0.21 0.12 38 28 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 1321.2653 1333.9644 1337.8468 Red. masses -- 1.3317 1.4147 1.4619 Frc consts -- 1.3697 1.4832 1.5416 IR Inten -- 0.9499 19.9277 16.2634 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 7 0.02 0.04 -0.07 0.04 -0.01 -0.05 -0.00 0.02 -0.00 6 7 -0.03 0.04 0.04 0.07 -0.06 -0.06 0.03 0.12 0.02 7 7 -0.00 -0.05 -0.03 0.01 0.04 -0.03 0.03 0.07 -0.02 8 6 -0.02 -0.02 0.03 -0.02 0.01 0.03 -0.00 -0.01 -0.00 9 6 0.00 -0.01 0.02 -0.02 0.03 0.02 0.00 -0.02 -0.01 10 6 0.01 0.00 -0.02 -0.04 -0.01 0.04 -0.00 0.01 -0.04 11 6 0.01 -0.01 -0.03 -0.01 0.03 0.04 -0.01 -0.06 -0.01 12 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.06 0.03 13 6 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.00 -0.02 -0.02 14 6 -0.01 0.02 0.01 -0.01 -0.02 0.02 -0.00 -0.04 0.02 15 6 0.03 0.03 0.05 0.01 0.02 0.03 -0.00 0.01 0.02 16 6 -0.02 -0.04 -0.01 -0.02 -0.03 -0.00 -0.00 -0.02 0.00 17 1 0.03 -0.08 -0.04 0.04 -0.06 -0.09 -0.00 -0.01 0.02 18 1 0.09 -0.02 0.01 0.10 -0.04 0.02 0.01 0.00 -0.01 19 1 0.01 0.11 -0.08 -0.02 0.08 -0.09 0.01 0.01 0.02 20 1 0.01 -0.03 0.07 0.04 0.02 0.25 -0.01 -0.04 -0.01 21 1 -0.00 0.00 -0.10 -0.02 0.04 -0.15 0.02 -0.05 0.02 22 1 0.07 0.15 -0.03 -0.14 -0.23 -0.01 0.01 0.03 0.01 23 1 -0.15 -0.21 0.07 0.21 0.44 -0.15 -0.23 -0.38 0.13 24 1 0.04 0.05 -0.01 -0.07 -0.09 0.02 0.03 0.22 0.06 25 1 0.05 0.00 0.01 -0.10 -0.00 -0.00 0.13 -0.00 0.00 26 1 -0.03 0.02 0.03 0.05 -0.03 -0.03 -0.16 0.11 0.05 27 1 0.03 0.00 -0.08 -0.05 0.03 0.10 0.09 -0.24 -0.03 28 1 -0.01 0.01 0.03 -0.09 0.15 0.11 0.05 -0.05 -0.03 29 1 0.03 -0.09 0.27 -0.02 0.05 -0.15 -0.04 0.10 -0.47 30 1 -0.01 0.04 -0.26 0.04 -0.05 0.43 0.10 -0.07 0.51 31 1 0.04 -0.04 -0.00 -0.03 -0.04 -0.03 -0.06 -0.04 -0.05 32 1 0.04 -0.02 -0.03 0.05 0.08 0.01 0.06 0.09 0.02 33 1 0.01 0.04 0.03 0.01 0.05 -0.05 -0.01 0.04 -0.09 34 1 0.02 0.14 0.09 -0.06 -0.01 0.07 -0.05 -0.07 0.03 35 1 -0.12 -0.21 0.06 -0.08 -0.13 0.06 -0.05 -0.07 0.03 36 1 0.22 -0.34 -0.27 0.10 -0.16 -0.13 0.04 -0.02 -0.03 37 1 -0.31 0.41 0.24 -0.17 0.21 0.13 -0.03 0.04 0.05 38 28 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1363.7681 1381.2514 1384.6553 Red. masses -- 1.3422 1.3129 1.2929 Frc consts -- 1.4708 1.4758 1.4605 IR Inten -- 3.0869 11.4226 15.5545 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 7 0.03 -0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.01 6 7 0.04 -0.03 -0.02 0.02 -0.03 -0.01 -0.02 -0.00 0.02 7 7 0.02 0.00 0.02 -0.01 -0.01 -0.02 -0.02 -0.00 0.01 8 6 -0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 -0.00 9 6 -0.03 0.01 -0.05 -0.03 0.03 -0.07 -0.01 0.01 -0.04 10 6 0.01 0.07 -0.00 0.02 0.07 -0.00 0.02 0.03 -0.02 11 6 -0.00 0.02 0.01 0.01 0.01 -0.00 0.02 0.00 -0.03 12 6 -0.03 0.04 0.00 -0.01 0.02 -0.00 0.06 -0.05 -0.02 13 6 -0.02 -0.01 0.05 0.00 0.00 0.00 0.01 0.02 -0.10 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.02 15 6 -0.04 -0.04 0.01 0.05 0.06 -0.00 -0.02 -0.03 -0.01 16 6 0.02 -0.06 -0.05 -0.03 0.05 0.04 0.01 -0.02 -0.02 17 1 -0.01 0.01 -0.02 0.09 -0.11 0.07 -0.01 0.01 0.02 18 1 0.03 -0.01 -0.00 0.01 -0.15 0.05 -0.01 -0.01 0.00 19 1 0.01 0.04 -0.01 -0.05 -0.10 0.07 0.01 0.00 0.01 20 1 0.06 -0.03 0.33 0.02 -0.08 0.26 0.01 -0.03 0.12 21 1 0.06 -0.09 0.21 0.11 -0.16 0.33 0.05 -0.07 0.16 22 1 -0.14 -0.31 0.10 -0.12 -0.31 0.12 0.01 -0.03 0.11 23 1 -0.01 -0.21 0.11 -0.03 -0.25 0.13 0.01 -0.22 0.09 24 1 -0.05 -0.06 0.01 -0.09 -0.05 0.02 -0.10 0.02 0.04 25 1 -0.04 0.00 0.02 -0.06 -0.01 0.05 -0.06 -0.03 0.09 26 1 0.03 -0.03 0.01 0.01 -0.02 0.06 -0.04 0.01 0.10 27 1 0.10 -0.14 -0.09 0.03 -0.03 -0.02 -0.10 0.16 0.13 28 1 0.05 -0.01 -0.07 -0.01 0.01 0.01 -0.22 0.13 0.24 29 1 -0.01 0.02 -0.24 0.03 -0.05 0.10 -0.05 0.04 0.51 30 1 0.03 0.04 -0.29 0.04 0.02 -0.05 -0.15 -0.08 0.44 31 1 0.01 0.01 0.02 -0.01 -0.05 -0.07 0.01 0.08 0.09 32 1 0.01 0.01 -0.01 0.01 -0.07 -0.02 -0.04 0.10 0.05 33 1 0.01 0.01 0.00 -0.04 -0.04 -0.03 0.08 0.07 0.10 34 1 0.17 0.25 -0.05 -0.15 -0.24 0.05 0.02 0.09 0.00 35 1 0.11 0.21 0.02 -0.17 -0.30 -0.02 0.10 0.15 0.03 36 1 -0.13 0.24 0.13 0.06 -0.26 -0.10 -0.09 0.15 0.10 37 1 -0.14 0.33 0.22 0.05 -0.29 -0.24 -0.04 0.11 0.06 38 28 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1400.1558 1413.1786 1416.9930 Red. masses -- 1.3971 1.3650 1.3473 Frc consts -- 1.6137 1.6061 1.5939 IR Inten -- 16.0238 16.8007 4.3134 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 7 0.01 -0.04 -0.01 -0.01 0.01 -0.00 0.03 -0.01 0.02 6 7 -0.00 0.03 -0.01 0.06 0.00 -0.03 -0.00 0.01 -0.00 7 7 -0.00 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 -0.03 8 6 -0.01 0.03 0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.06 -0.08 0.00 -0.03 0.04 -0.01 0.01 -0.02 10 6 -0.03 -0.08 0.06 -0.01 0.04 -0.03 -0.02 -0.02 0.01 11 6 -0.01 -0.02 0.01 -0.03 -0.01 0.04 -0.01 -0.01 0.01 12 6 -0.02 0.02 0.05 -0.06 0.04 0.08 -0.01 0.01 0.03 13 6 0.01 -0.01 -0.04 0.02 -0.02 -0.07 0.02 -0.01 -0.02 14 6 0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.01 0.03 0.04 15 6 -0.01 -0.05 -0.01 0.00 -0.02 -0.01 0.03 0.10 0.01 16 6 -0.02 0.04 0.01 0.01 0.02 0.01 0.01 -0.09 -0.04 17 1 0.08 -0.09 -0.01 -0.04 0.04 -0.02 -0.04 0.06 -0.03 18 1 0.06 -0.13 0.04 -0.04 0.08 -0.02 0.04 0.02 -0.02 19 1 -0.05 -0.08 0.06 0.01 0.04 -0.05 0.04 0.05 0.02 20 1 0.02 -0.22 0.51 -0.01 0.11 -0.24 0.04 -0.03 0.19 21 1 0.12 -0.08 0.14 -0.07 0.05 -0.09 -0.00 0.01 -0.03 22 1 0.13 0.39 -0.27 -0.12 -0.28 0.19 0.06 0.16 -0.03 23 1 -0.02 0.16 -0.04 0.11 -0.04 0.01 0.06 0.02 -0.01 24 1 0.13 0.08 -0.02 0.09 0.03 -0.01 0.10 0.03 -0.03 25 1 0.08 0.02 -0.07 0.15 0.06 -0.08 0.07 0.02 -0.06 26 1 0.00 0.03 -0.14 0.07 -0.06 -0.13 0.03 -0.00 -0.11 27 1 0.10 -0.13 -0.22 0.25 -0.34 -0.43 0.05 -0.06 -0.12 28 1 0.13 -0.05 -0.09 0.17 0.01 -0.09 0.08 -0.02 -0.05 29 1 -0.04 0.03 0.14 -0.06 0.04 0.43 -0.04 0.08 0.21 30 1 -0.02 -0.03 0.05 -0.06 -0.05 0.07 -0.14 -0.04 -0.03 31 1 0.02 0.04 0.06 -0.00 0.04 0.04 -0.08 -0.11 -0.20 32 1 -0.02 0.06 0.03 -0.04 0.06 0.05 -0.00 -0.21 -0.05 33 1 0.04 0.01 0.06 0.05 0.03 0.07 -0.10 -0.07 -0.12 34 1 0.11 0.21 -0.02 -0.02 0.06 0.03 -0.26 -0.43 0.06 35 1 0.06 0.08 -0.01 0.06 0.06 0.02 -0.10 -0.13 0.06 36 1 0.03 -0.11 -0.06 0.01 -0.11 -0.02 -0.16 0.47 0.22 37 1 0.07 -0.06 -0.03 -0.04 -0.01 -0.06 -0.01 0.09 0.13 38 28 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 1443.3556 1447.1887 1449.0348 Red. masses -- 1.1732 1.1881 1.1608 Frc consts -- 1.4401 1.4661 1.4360 IR Inten -- 3.0476 4.8220 3.2204 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 6 7 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 7 7 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 8 6 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.07 0.06 9 6 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.03 -0.03 10 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 11 6 -0.06 0.01 0.05 0.04 -0.00 -0.03 -0.01 0.00 0.01 12 6 0.02 0.00 -0.04 -0.02 0.01 0.03 0.00 0.01 -0.01 13 6 -0.01 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.00 0.01 14 6 -0.02 -0.04 -0.03 -0.02 -0.06 -0.04 -0.01 -0.02 -0.02 15 6 0.01 0.03 0.01 0.01 0.05 0.02 0.01 0.02 -0.01 16 6 -0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 0.01 0.01 17 1 0.06 -0.07 0.14 0.01 -0.01 0.05 -0.19 0.23 -0.41 18 1 0.02 -0.18 0.05 0.03 -0.08 0.02 -0.01 0.51 -0.14 19 1 0.01 -0.06 0.14 0.02 -0.01 0.08 0.01 0.21 -0.36 20 1 0.06 0.08 0.04 0.01 0.02 -0.01 -0.09 -0.20 0.08 21 1 -0.06 0.05 0.02 -0.02 0.03 -0.04 0.15 -0.16 0.02 22 1 0.01 0.00 0.09 -0.01 0.01 -0.10 0.01 0.03 -0.01 23 1 0.06 -0.06 0.02 -0.07 0.08 -0.03 0.01 -0.04 0.03 24 1 0.33 -0.03 -0.12 -0.22 0.01 0.07 0.07 0.00 -0.02 25 1 0.28 0.13 -0.23 -0.20 -0.09 0.14 0.04 0.02 -0.04 26 1 0.19 -0.16 -0.33 -0.14 0.11 0.23 0.03 -0.02 -0.07 27 1 0.06 -0.08 0.28 -0.02 0.03 -0.24 0.02 -0.03 0.09 28 1 -0.21 -0.16 0.08 0.20 0.10 -0.10 -0.06 -0.07 0.01 29 1 0.03 -0.04 -0.05 0.04 -0.07 0.02 0.04 -0.07 -0.03 30 1 0.02 0.02 -0.02 0.07 0.02 -0.09 0.07 0.02 -0.02 31 1 0.04 0.13 0.22 0.04 0.20 0.31 0.03 0.08 0.13 32 1 0.04 0.26 0.05 0.03 0.38 0.09 0.02 0.15 0.03 33 1 0.15 0.17 0.12 0.23 0.26 0.18 0.08 0.09 0.06 34 1 0.05 -0.14 -0.06 0.04 -0.27 -0.08 -0.05 -0.09 0.01 35 1 -0.08 -0.05 -0.12 -0.12 -0.07 -0.18 -0.04 -0.07 -0.01 36 1 -0.02 0.05 0.03 -0.03 0.14 0.05 -0.07 -0.05 0.05 37 1 -0.03 0.01 0.01 0.01 -0.00 0.03 -0.04 -0.09 -0.11 38 28 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1467.2768 1470.7077 1471.6098 Red. masses -- 1.0886 1.0556 1.0966 Frc consts -- 1.3808 1.3452 1.3992 IR Inten -- 5.4672 17.4155 10.7808 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 16 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 6 7 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.01 0.02 7 7 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 8 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 9 6 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.05 -0.03 10 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 11 6 0.01 -0.00 0.00 -0.03 0.01 -0.03 -0.01 0.01 0.02 12 6 -0.00 0.01 -0.01 -0.00 -0.03 0.01 0.01 -0.04 0.01 13 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 14 6 -0.02 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 15 6 0.02 -0.01 -0.07 0.00 -0.00 -0.02 -0.00 -0.00 0.01 16 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 17 1 0.06 -0.07 0.00 0.01 -0.01 0.01 0.04 -0.06 -0.26 18 1 -0.06 0.03 0.00 -0.02 -0.00 0.00 0.11 0.20 -0.07 19 1 -0.07 -0.08 -0.05 -0.01 -0.01 -0.01 -0.07 -0.09 -0.03 20 1 0.11 0.15 0.04 0.00 -0.02 0.03 0.29 0.38 0.15 21 1 -0.12 0.12 0.07 0.01 -0.01 0.00 -0.30 0.30 0.22 22 1 -0.03 -0.04 -0.13 0.04 0.06 0.05 0.00 0.01 -0.07 23 1 -0.13 0.03 -0.01 0.05 -0.03 0.01 -0.11 -0.07 0.03 24 1 0.03 -0.02 -0.02 -0.28 0.05 0.11 0.13 -0.21 -0.10 25 1 -0.09 -0.03 -0.03 0.51 0.19 0.20 -0.02 0.01 -0.25 26 1 -0.06 0.08 0.01 0.31 -0.47 0.09 -0.02 0.01 0.02 27 1 0.06 -0.07 0.06 -0.16 0.20 -0.16 -0.14 0.18 -0.17 28 1 -0.05 -0.07 0.00 0.19 0.18 -0.05 0.15 0.22 -0.01 29 1 0.03 -0.04 0.02 0.04 -0.05 -0.09 0.03 -0.06 -0.02 30 1 0.03 0.01 -0.06 0.06 0.01 0.02 0.07 0.01 0.07 31 1 0.03 0.11 0.19 0.01 0.03 0.06 0.00 -0.05 -0.06 32 1 0.14 0.11 -0.07 0.05 0.03 -0.03 -0.05 -0.01 0.03 33 1 0.04 0.13 -0.08 0.01 0.04 -0.04 -0.01 -0.05 0.04 34 1 -0.46 0.20 0.30 -0.11 0.04 0.07 0.10 -0.04 -0.06 35 1 0.15 -0.09 0.55 0.04 -0.02 0.12 -0.03 0.01 -0.12 36 1 0.03 0.11 -0.01 -0.03 0.00 0.02 -0.02 -0.03 0.00 37 1 0.11 -0.04 0.03 -0.02 -0.00 -0.02 -0.01 -0.02 -0.03 38 28 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 1472.8331 1480.4332 1483.4498 Red. masses -- 1.0793 1.0511 1.0596 Frc consts -- 1.3794 1.3573 1.3738 IR Inten -- 2.8246 12.2093 13.9145 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 -0.01 -0.01 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 6 7 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.03 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 8 6 -0.01 0.00 0.02 -0.04 0.01 0.00 -0.00 0.00 0.00 9 6 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 10 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.03 0.00 -0.01 11 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.01 -0.02 -0.01 12 6 -0.00 0.05 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 13 6 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 14 6 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.02 15 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 16 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 17 1 0.05 -0.07 -0.23 0.00 -0.02 -0.42 0.00 -0.01 -0.03 18 1 0.14 0.14 -0.06 0.59 0.00 -0.12 0.04 0.01 -0.01 19 1 -0.05 -0.10 0.04 0.10 -0.11 0.47 0.00 -0.01 0.02 20 1 0.15 0.20 0.05 -0.11 -0.11 -0.13 0.09 0.12 0.06 21 1 -0.17 0.17 0.09 0.10 -0.11 -0.03 -0.10 0.10 0.04 22 1 -0.04 -0.04 -0.14 0.01 -0.01 0.12 0.09 0.13 0.26 23 1 -0.11 0.08 -0.03 0.09 -0.04 0.01 0.31 -0.06 0.02 24 1 -0.25 0.28 0.16 -0.01 -0.12 -0.03 0.11 0.35 0.06 25 1 0.13 0.02 0.38 -0.01 0.00 -0.11 -0.13 -0.07 0.29 26 1 0.07 -0.11 0.03 -0.01 -0.01 0.07 -0.05 0.16 -0.26 27 1 0.19 -0.23 0.22 -0.02 0.02 -0.02 -0.05 0.07 -0.04 28 1 -0.22 -0.28 0.03 0.02 0.02 -0.01 0.05 0.05 -0.02 29 1 -0.04 0.06 0.08 -0.05 0.10 -0.02 0.01 -0.01 -0.04 30 1 -0.07 -0.01 -0.04 -0.11 -0.03 -0.03 0.01 0.01 -0.02 31 1 -0.01 -0.03 -0.06 -0.01 0.06 0.08 0.03 0.12 0.19 32 1 -0.06 -0.03 0.04 0.08 -0.01 -0.06 0.27 -0.06 -0.22 33 1 0.00 -0.03 0.05 -0.00 0.06 -0.09 -0.09 0.09 -0.31 34 1 0.10 -0.04 -0.06 -0.03 0.05 0.03 0.04 -0.00 -0.02 35 1 -0.04 0.00 -0.12 0.02 -0.01 0.06 0.00 0.02 -0.04 36 1 0.07 0.04 -0.06 0.08 0.04 -0.06 -0.13 -0.14 0.09 37 1 0.10 -0.02 0.06 0.10 -0.02 0.04 -0.18 0.01 -0.14 38 28 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 1485.1605 1488.4329 1489.1520 Red. masses -- 1.0568 1.0699 1.1016 Frc consts -- 1.3733 1.3965 1.4393 IR Inten -- 8.6209 11.2135 19.1234 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 6 7 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.01 0.04 -0.01 7 7 0.00 0.01 -0.02 0.02 -0.00 -0.01 0.00 -0.00 -0.00 8 6 -0.02 -0.00 -0.01 0.01 0.02 0.01 -0.00 -0.01 -0.01 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 10 6 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.04 -0.03 -0.01 11 6 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.02 0.01 -0.02 12 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.00 13 6 -0.02 0.00 0.01 0.03 -0.01 0.03 -0.00 -0.00 -0.00 14 6 0.01 0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 -0.01 16 6 0.02 0.00 -0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 17 1 -0.09 0.11 -0.05 0.19 -0.24 -0.06 -0.08 0.10 0.05 18 1 0.22 -0.12 -0.01 -0.13 0.16 -0.02 0.03 -0.08 0.02 19 1 0.14 0.09 0.22 -0.21 -0.24 -0.15 0.09 0.11 0.04 20 1 0.01 0.03 -0.01 -0.01 -0.02 0.02 0.10 0.10 0.11 21 1 -0.02 0.02 0.02 0.01 -0.01 -0.03 -0.10 0.11 0.02 22 1 0.01 0.01 0.01 0.09 0.13 0.31 0.12 0.24 0.22 23 1 0.02 0.01 -0.00 0.34 -0.09 0.03 0.29 -0.05 -0.00 24 1 0.09 0.23 0.03 0.02 0.05 0.00 -0.25 -0.31 -0.00 25 1 -0.05 -0.03 0.19 -0.06 -0.03 0.04 -0.00 0.00 -0.19 26 1 -0.01 0.08 -0.20 -0.03 0.05 -0.03 -0.05 -0.07 0.40 27 1 -0.04 0.05 -0.02 -0.05 0.07 -0.01 0.15 -0.20 0.12 28 1 0.02 0.04 -0.01 0.06 0.02 -0.03 -0.10 -0.21 -0.01 29 1 0.11 -0.20 -0.04 -0.13 0.26 -0.15 0.01 -0.02 -0.03 30 1 0.24 0.05 0.02 -0.26 -0.06 -0.10 0.03 0.01 -0.02 31 1 0.03 -0.18 -0.21 -0.10 -0.02 -0.12 -0.02 0.00 -0.02 32 1 -0.29 0.12 0.25 -0.25 0.07 0.20 -0.03 -0.00 0.02 33 1 0.07 -0.16 0.38 0.15 0.05 0.26 0.02 0.01 0.02 34 1 -0.16 0.04 0.10 -0.06 0.03 0.05 -0.05 0.01 0.03 35 1 0.05 -0.01 0.18 -0.01 -0.06 0.08 0.02 -0.01 0.05 36 1 -0.15 -0.06 0.12 0.09 0.01 -0.08 -0.19 -0.17 0.13 37 1 -0.16 0.02 -0.11 0.08 0.00 0.07 -0.24 0.01 -0.17 38 28 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1494.5402 1497.8948 1534.2694 Red. masses -- 1.0444 1.0794 1.0780 Frc consts -- 1.3744 1.4269 1.4951 IR Inten -- 29.6846 23.4733 6.6287 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 -0.00 0.01 0.01 -0.00 -0.03 -0.02 0.01 0.01 -0.00 6 7 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 7 7 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 8 6 0.00 0.01 0.00 0.00 -0.04 -0.00 -0.00 0.01 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.01 10 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.01 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 13 6 0.00 -0.00 -0.00 0.03 -0.01 0.01 0.04 -0.01 0.01 14 6 -0.04 0.03 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 16 6 0.00 -0.01 -0.00 -0.04 0.01 0.01 0.05 0.01 0.01 17 1 0.09 -0.11 -0.03 -0.29 0.36 0.12 0.04 -0.05 -0.01 18 1 -0.03 0.06 -0.01 0.02 -0.15 0.05 0.02 -0.00 -0.01 19 1 -0.09 -0.12 -0.03 0.26 0.39 0.01 -0.02 -0.05 0.03 20 1 -0.03 -0.04 -0.02 0.11 0.13 0.10 -0.02 -0.01 -0.05 21 1 0.02 -0.03 -0.04 -0.10 0.10 0.12 0.01 -0.01 -0.02 22 1 0.02 0.03 0.06 0.01 -0.00 0.06 -0.08 -0.11 -0.27 23 1 0.07 -0.01 0.00 0.05 -0.03 0.01 -0.27 0.07 -0.02 24 1 -0.03 -0.03 0.00 0.02 0.04 0.01 0.02 0.00 -0.00 25 1 -0.01 -0.00 -0.02 -0.00 -0.00 0.04 0.03 0.01 0.00 26 1 -0.01 -0.00 0.04 0.01 0.01 -0.04 0.02 -0.02 -0.02 27 1 0.02 -0.03 0.00 -0.05 0.07 -0.01 -0.04 0.05 0.01 28 1 -0.00 -0.02 -0.01 0.04 0.04 -0.01 0.02 0.02 0.00 29 1 0.00 -0.01 0.01 -0.15 0.30 -0.08 -0.21 0.40 -0.07 30 1 0.00 -0.01 0.02 -0.31 -0.07 -0.07 -0.40 -0.09 -0.08 31 1 0.57 -0.34 0.14 0.12 -0.06 0.05 0.04 -0.01 0.03 32 1 0.26 0.34 -0.09 0.03 0.12 0.01 0.02 0.05 0.00 33 1 -0.21 -0.45 0.12 -0.01 -0.07 0.08 0.01 -0.00 0.03 34 1 -0.02 -0.06 0.00 -0.01 0.03 0.01 -0.04 -0.03 0.02 35 1 0.01 0.04 -0.02 -0.02 -0.04 0.02 0.01 -0.01 0.03 36 1 0.01 0.05 0.01 0.21 0.01 -0.18 -0.32 -0.25 0.22 37 1 0.01 0.02 0.03 0.22 -0.09 0.09 -0.36 0.04 -0.24 38 28 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 89 90 A A A Frequencies -- 2918.0264 2920.9376 2977.1876 Red. masses -- 1.0684 1.0522 1.0636 Frc consts -- 5.3598 5.2894 5.5542 IR Inten -- 171.2242 295.1757 97.8067 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.01 -0.01 0.01 -0.06 -0.00 0.00 -0.00 12 6 -0.03 0.03 -0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.03 0.04 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.03 -0.02 21 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.15 -0.13 -0.00 22 1 -0.00 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 23 1 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.00 0.02 0.05 24 1 -0.06 0.04 -0.13 0.32 -0.24 0.83 0.00 -0.00 0.00 25 1 0.02 -0.05 0.00 -0.09 0.22 -0.01 0.00 -0.00 -0.00 26 1 0.04 0.03 0.02 -0.18 -0.13 -0.07 -0.00 -0.00 -0.00 27 1 -0.17 -0.11 -0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 28 1 0.53 -0.27 0.75 0.09 -0.05 0.12 0.00 -0.00 0.01 29 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 30 1 -0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 31 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 33 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.01 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.21 0.09 -0.31 35 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.73 -0.46 -0.22 36 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.03 38 28 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 91 92 93 A A A Frequencies -- 2979.5996 2986.7635 2988.6384 Red. masses -- 1.0638 1.0434 1.0420 Frc consts -- 5.5646 5.4838 5.4836 IR Inten -- 63.6187 126.7829 120.8493 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.03 -0.04 0.02 -0.00 -0.01 0.00 9 6 -0.03 -0.06 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.04 0.03 15 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.01 0.01 -0.00 0.68 0.51 0.01 0.10 0.07 0.00 18 1 0.00 0.00 0.00 -0.08 -0.14 -0.37 -0.01 -0.02 -0.05 19 1 0.00 -0.00 -0.00 -0.24 0.13 0.10 -0.03 0.02 0.01 20 1 -0.30 0.15 0.09 0.02 -0.01 -0.01 0.01 -0.00 -0.00 21 1 0.63 0.54 0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.00 22 1 -0.10 0.04 0.02 -0.01 0.00 0.00 -0.03 0.01 0.01 23 1 0.01 -0.14 -0.32 0.00 -0.01 -0.03 0.00 -0.04 -0.09 24 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 30 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 31 1 0.01 0.01 -0.01 0.03 0.03 -0.03 -0.19 -0.21 0.20 32 1 0.01 -0.00 0.01 0.03 -0.02 0.04 -0.22 0.12 -0.29 33 1 -0.02 0.01 0.01 -0.11 0.06 0.04 0.70 -0.37 -0.28 34 1 -0.05 0.02 -0.07 -0.01 0.01 -0.02 -0.00 0.00 -0.01 35 1 0.17 -0.10 -0.05 0.03 -0.02 -0.01 0.05 -0.03 -0.02 36 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 37 1 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.00 -0.01 0.01 38 28 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 2993.3883 3045.1424 3048.1506 Red. masses -- 1.0691 1.0663 1.0893 Frc consts -- 5.6439 5.8256 5.9631 IR Inten -- 184.6499 64.5587 22.8029 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.02 -0.02 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.07 -0.04 -0.01 13 6 0.00 -0.00 -0.00 0.05 -0.05 -0.01 -0.00 0.02 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 17 1 0.04 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.12 0.06 0.04 -0.01 0.01 0.00 -0.00 0.00 0.00 21 1 0.25 0.22 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 22 1 0.25 -0.11 -0.06 0.04 -0.02 -0.01 -0.00 0.00 0.00 23 1 -0.02 0.33 0.81 -0.00 -0.02 -0.04 0.00 -0.01 -0.02 24 1 0.00 -0.01 0.03 -0.00 0.00 -0.01 -0.01 0.00 -0.01 25 1 0.01 -0.04 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 26 1 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 27 1 0.01 0.01 0.00 0.16 0.12 0.01 0.76 0.56 0.04 28 1 0.02 -0.01 0.02 0.00 -0.00 -0.00 0.09 -0.06 0.15 29 1 -0.02 -0.01 -0.00 -0.36 -0.23 -0.03 -0.04 -0.02 -0.01 30 1 -0.00 0.02 0.00 -0.17 0.83 0.10 0.05 -0.24 -0.03 31 1 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 32 1 -0.02 0.01 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.01 33 1 0.07 -0.04 -0.03 -0.01 0.01 0.01 0.01 -0.01 -0.01 34 1 -0.01 0.00 -0.01 -0.05 0.02 -0.07 0.01 -0.00 0.02 35 1 0.03 -0.02 -0.01 -0.04 0.02 0.01 0.01 -0.00 -0.00 36 1 -0.01 0.00 -0.02 0.06 -0.02 0.08 -0.00 0.00 -0.00 37 1 -0.01 -0.02 0.01 0.06 0.09 -0.09 -0.00 -0.00 0.00 38 28 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 3055.5559 3058.5392 3061.3460 Red. masses -- 1.0706 1.0972 1.0794 Frc consts -- 5.8891 6.0475 5.9601 IR Inten -- 72.1395 24.8525 30.9465 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.03 0.03 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.01 0.00 -0.01 -0.06 0.03 -0.05 0.00 -0.00 0.00 16 6 0.05 0.04 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 17 1 -0.02 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.18 0.10 0.05 0.01 -0.01 -0.00 0.07 -0.04 -0.02 21 1 -0.07 -0.07 -0.00 0.00 0.00 0.00 0.03 0.03 0.00 22 1 0.17 -0.08 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 23 1 -0.00 -0.03 -0.08 0.00 -0.00 -0.00 -0.00 0.02 0.05 24 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.10 0.08 -0.27 25 1 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.22 0.66 0.03 26 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.48 -0.39 -0.15 27 1 0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 29 1 -0.03 -0.02 -0.00 -0.03 -0.02 -0.00 0.01 0.00 0.00 30 1 -0.03 0.14 0.02 -0.01 0.07 0.01 0.00 -0.01 -0.00 31 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 33 1 -0.01 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 34 1 0.07 -0.03 0.11 0.46 -0.18 0.75 -0.01 0.00 -0.02 35 1 -0.00 0.00 0.00 0.30 -0.20 -0.11 -0.01 0.00 0.00 36 1 -0.21 0.08 -0.28 -0.03 0.01 -0.04 -0.00 0.00 -0.00 37 1 -0.38 -0.54 0.54 0.08 0.11 -0.11 -0.00 -0.01 0.01 38 28 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 3062.5024 3083.8842 3096.1743 Red. masses -- 1.0924 1.0952 1.0939 Frc consts -- 6.0363 6.1367 6.1785 IR Inten -- 1.5911 61.0589 38.4453 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.03 -0.06 9 6 -0.07 0.02 0.02 -0.04 0.01 0.01 0.00 0.00 0.00 10 6 0.03 -0.02 -0.01 -0.06 0.03 0.03 0.00 -0.00 0.00 11 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 17 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.37 0.27 -0.01 18 1 0.00 0.00 0.01 0.00 0.00 0.01 0.13 0.27 0.78 19 1 0.00 -0.00 0.00 -0.01 0.01 0.00 0.21 -0.15 -0.11 20 1 0.66 -0.38 -0.20 0.35 -0.20 -0.10 0.00 -0.00 -0.00 21 1 0.22 0.21 0.01 0.12 0.11 0.00 -0.01 -0.01 0.00 22 1 -0.35 0.16 0.06 0.75 -0.34 -0.12 -0.00 0.00 0.00 23 1 0.01 0.04 0.10 -0.01 -0.09 -0.23 -0.00 0.00 -0.00 24 1 0.01 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 25 1 0.02 -0.06 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 26 1 0.04 0.03 0.01 0.03 0.02 0.01 0.00 0.00 0.00 27 1 0.03 0.02 0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 1 0.01 0.00 -0.00 -0.09 -0.05 -0.00 -0.00 -0.00 -0.00 30 1 -0.02 0.10 0.01 0.02 -0.10 -0.01 0.00 -0.00 -0.00 31 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 1 0.02 -0.01 0.03 -0.01 0.01 -0.02 -0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 36 1 -0.05 0.02 -0.07 -0.05 0.01 -0.06 0.00 -0.00 0.00 37 1 -0.13 -0.18 0.18 0.05 0.06 -0.06 -0.00 -0.01 0.00 38 28 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 103 104 105 A A A Frequencies -- 3099.7279 3112.5328 3115.5811 Red. masses -- 1.0919 1.1018 1.0977 Frc consts -- 6.1816 6.2889 6.2777 IR Inten -- 44.0953 18.1533 35.6753 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.03 -0.09 -0.02 -0.00 -0.01 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 13 6 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.05 -0.06 -0.01 14 6 -0.09 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.03 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 20 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.04 0.02 0.01 0.07 -0.03 -0.01 23 1 0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 -0.00 -0.01 24 1 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 25 1 0.00 -0.00 -0.00 -0.23 0.62 0.01 -0.04 0.11 0.00 26 1 0.00 0.00 0.00 0.56 0.42 0.18 0.10 0.07 0.03 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.11 0.08 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 29 1 0.02 0.01 0.00 -0.12 -0.07 -0.01 0.70 0.41 0.05 30 1 -0.00 0.01 0.00 0.02 -0.06 -0.01 -0.09 0.34 0.05 31 1 0.26 0.34 -0.31 0.00 0.01 -0.00 -0.03 -0.03 0.03 32 1 0.37 -0.21 0.54 -0.00 0.00 -0.00 0.01 -0.00 0.01 33 1 0.41 -0.22 -0.17 0.00 -0.00 -0.00 -0.01 0.01 0.00 34 1 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.02 0.01 -0.04 35 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 36 1 -0.01 0.00 -0.01 0.04 -0.01 0.05 -0.22 0.05 -0.27 37 1 0.00 0.00 -0.00 -0.02 -0.02 0.02 0.09 0.11 -0.11 38 28 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 3140.2801 3146.7656 3167.1302 Red. masses -- 1.0924 1.1043 1.1002 Frc consts -- 6.3469 6.4428 6.5022 IR Inten -- 47.9029 19.2604 11.3364 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 0.04 0.05 9 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.01 -0.05 0.08 -0.00 -0.00 0.00 15 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.03 0.03 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.09 0.08 0.01 18 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.08 -0.12 -0.34 19 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.74 -0.44 -0.31 20 1 0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 21 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 0.14 -0.06 -0.03 -0.00 0.00 0.00 0.01 -0.00 -0.00 23 1 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 0.03 0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 28 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 1 0.31 0.19 0.02 0.02 0.01 0.00 0.00 0.00 0.00 30 1 -0.03 0.11 0.02 -0.01 0.04 0.00 -0.00 0.00 0.00 31 1 0.01 0.01 -0.01 0.41 0.49 -0.44 0.00 0.00 -0.00 32 1 -0.01 0.00 -0.01 -0.36 0.18 -0.47 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 0.03 -0.03 0.00 0.00 -0.00 -0.00 34 1 0.05 -0.02 0.08 -0.01 0.01 -0.02 0.00 -0.00 0.00 35 1 0.03 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.52 -0.15 0.65 -0.02 0.01 -0.03 -0.01 0.00 -0.01 37 1 -0.14 -0.19 0.18 0.01 0.01 -0.01 0.01 0.01 -0.01 38 28 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 28 and mass 57.93535 Molecular mass: 356.99718 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3982.123546511.875177162.50229 X 0.99996 0.00146 -0.00877 Y -0.00141 0.99998 0.00630 Z 0.00878 -0.00629 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02175 0.01330 0.01209 Rotational constants (GHZ): 0.45321 0.27715 0.25197 Zero-point vibrational energy 832176.8 (Joules/Mol) 198.89503 (Kcal/Mol) Warning -- explicit consideration of 36 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.28 81.95 160.74 171.38 221.78 (Kelvin) 231.05 232.27 259.53 304.50 309.39 327.47 340.06 347.98 371.53 391.86 412.04 423.04 455.27 457.36 483.40 495.98 518.58 529.16 545.27 598.85 609.72 646.37 663.47 666.67 686.75 709.82 759.84 768.51 819.40 839.20 872.89 1088.08 1095.13 1140.15 1262.85 1307.13 1313.28 1422.62 1438.91 1448.43 1481.45 1485.97 1504.26 1527.96 1563.80 1574.89 1588.54 1634.02 1658.42 1664.16 1683.02 1702.52 1770.96 1784.43 1817.48 1846.99 1854.00 1891.32 1901.01 1919.28 1924.86 1962.16 1987.31 1992.21 2014.51 2033.25 2038.74 2076.67 2082.18 2084.84 2111.08 2116.02 2117.32 2119.08 2130.01 2134.35 2136.81 2141.52 2142.56 2150.31 2155.14 2207.47 4198.39 4202.58 4283.51 4286.98 4297.29 4299.98 4306.82 4381.28 4385.61 4396.26 4400.56 4404.59 4406.26 4437.02 4454.70 4459.82 4478.24 4482.63 4518.16 4527.49 4556.79 Zero-point correction= 0.316959 (Hartree/Particle) Thermal correction to Energy= 0.336105 Thermal correction to Enthalpy= 0.337049 Thermal correction to Gibbs Free Energy= 0.271563 Sum of electronic and zero-point Energies= -3620.210241 Sum of electronic and thermal Energies= -3620.191096 Sum of electronic and thermal Enthalpies= -3620.190152 Sum of electronic and thermal Free Energies= -3620.255638 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 210.909 74.612 137.827 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.511 Rotational 0.889 2.981 33.584 Vibrational 209.131 68.651 60.731 Vibration 1 0.595 1.979 4.921 Vibration 2 0.596 1.975 4.560 Vibration 3 0.607 1.940 3.239 Vibration 4 0.609 1.933 3.115 Vibration 5 0.620 1.898 2.620 Vibration 6 0.622 1.891 2.543 Vibration 7 0.622 1.890 2.533 Vibration 8 0.629 1.866 2.324 Vibration 9 0.643 1.823 2.030 Vibration 10 0.645 1.818 2.000 Vibration 11 0.651 1.799 1.898 Vibration 12 0.655 1.785 1.830 Vibration 13 0.658 1.776 1.789 Vibration 14 0.667 1.749 1.674 Vibration 15 0.675 1.724 1.581 Vibration 16 0.684 1.699 1.495 Vibration 17 0.689 1.685 1.451 Vibration 18 0.703 1.642 1.329 Vibration 19 0.704 1.639 1.321 Vibration 20 0.717 1.604 1.231 Vibration 21 0.723 1.586 1.190 Vibration 22 0.735 1.554 1.120 Vibration 23 0.740 1.538 1.089 Vibration 24 0.749 1.515 1.043 Vibration 25 0.779 1.435 0.905 Vibration 26 0.786 1.419 0.879 Vibration 27 0.808 1.363 0.798 Vibration 28 0.819 1.336 0.763 Vibration 29 0.821 1.331 0.756 Vibration 30 0.834 1.300 0.717 Vibration 31 0.849 1.265 0.675 Vibration 32 0.883 1.188 0.591 Vibration 33 0.889 1.175 0.578 Vibration 34 0.926 1.097 0.505 Vibration 35 0.940 1.068 0.479 Vibration 36 0.965 1.018 0.438 Q Log10(Q) Ln(Q) Total Bot 0.123015-124 -124.910040 -287.615997 Total V=0 0.760389D+21 20.881036 48.080362 Vib (Bot) 0.951087-140 -140.021780 -322.412063 Vib (Bot) 1 0.435727D+01 0.639214 1.471845 Vib (Bot) 2 0.362695D+01 0.559542 1.288392 Vib (Bot) 3 0.183254D+01 0.263054 0.605703 Vib (Bot) 4 0.171602D+01 0.234523 0.540008 Vib (Bot) 5 0.131383D+01 0.118538 0.272943 Vib (Bot) 6 0.125869D+01 0.099918 0.230070 Vib (Bot) 7 0.125173D+01 0.097511 0.224528 Vib (Bot) 8 0.111332D+01 0.046622 0.107351 Vib (Bot) 9 0.937868D+00 -0.027858 -0.064146 Vib (Bot) 10 0.921749D+00 -0.035387 -0.081483 Vib (Bot) 11 0.866274D+00 -0.062345 -0.143554 Vib (Bot) 12 0.830984D+00 -0.080408 -0.185145 Vib (Bot) 13 0.810030D+00 -0.091499 -0.210684 Vib (Bot) 14 0.752830D+00 -0.123303 -0.283916 Vib (Bot) 15 0.708743D+00 -0.149511 -0.344262 Vib (Bot) 16 0.669068D+00 -0.174530 -0.401870 Vib (Bot) 17 0.648950D+00 -0.187789 -0.432400 Vib (Bot) 18 0.595341D+00 -0.225234 -0.518620 Vib (Bot) 19 0.592111D+00 -0.227597 -0.524061 Vib (Bot) 20 0.554062D+00 -0.256441 -0.590478 Vib (Bot) 21 0.537034D+00 -0.269998 -0.621695 Vib (Bot) 22 0.508388D+00 -0.293804 -0.676510 Vib (Bot) 23 0.495766D+00 -0.304723 -0.701651 Vib (Bot) 24 0.477418D+00 -0.321101 -0.739363 Vib (Bot) 25 0.423080D+00 -0.373577 -0.860193 Vib (Bot) 26 0.413145D+00 -0.383898 -0.883957 Vib (Bot) 27 0.381950D+00 -0.417994 -0.962467 Vib (Bot) 28 0.368502D+00 -0.433560 -0.998309 Vib (Bot) 29 0.366057D+00 -0.436451 -1.004966 Vib (Bot) 30 0.351195D+00 -0.454452 -1.046414 Vib (Bot) 31 0.335101D+00 -0.474824 -1.093324 Vib (Bot) 32 0.303363D+00 -0.518037 -1.192824 Vib (Bot) 33 0.298259D+00 -0.525406 -1.209792 Vib (Bot) 34 0.270368D+00 -0.568044 -1.307970 Vib (Bot) 35 0.260395D+00 -0.584368 -1.345557 Vib (Bot) 36 0.244427D+00 -0.611850 -1.408838 Vib (V=0) 0.587891D+06 5.769297 13.284296 Vib (V=0) 1 0.488586D+01 0.688941 1.586345 Vib (V=0) 2 0.416125D+01 0.619224 1.425816 Vib (V=0) 3 0.239953D+01 0.380126 0.875272 Vib (V=0) 4 0.228738D+01 0.359338 0.827407 Vib (V=0) 5 0.190575D+01 0.280066 0.644877 Vib (V=0) 6 0.185436D+01 0.268194 0.617540 Vib (V=0) 7 0.184790D+01 0.266678 0.614049 Vib (V=0) 8 0.172045D+01 0.235641 0.542584 Vib (V=0) 9 0.156282D+01 0.193910 0.446495 Vib (V=0) 10 0.154863D+01 0.189947 0.437369 Vib (V=0) 11 0.150022D+01 0.176154 0.405609 Vib (V=0) 12 0.146981D+01 0.167262 0.385134 Vib (V=0) 13 0.145192D+01 0.161942 0.372886 Vib (V=0) 14 0.140374D+01 0.147288 0.339143 Vib (V=0) 15 0.136736D+01 0.135884 0.312884 Vib (V=0) 16 0.133526D+01 0.125564 0.289122 Vib (V=0) 17 0.131923D+01 0.120320 0.277047 Vib (V=0) 18 0.127745D+01 0.106345 0.244867 Vib (V=0) 19 0.127498D+01 0.105504 0.242931 Vib (V=0) 20 0.124631D+01 0.095628 0.220191 Vib (V=0) 21 0.123376D+01 0.091231 0.210067 Vib (V=0) 22 0.121306D+01 0.083883 0.193148 Vib (V=0) 23 0.120412D+01 0.080670 0.185749 Vib (V=0) 24 0.119132D+01 0.076030 0.175065 Vib (V=0) 25 0.115498D+01 0.062574 0.144082 Vib (V=0) 26 0.114861D+01 0.060171 0.138548 Vib (V=0) 27 0.112919D+01 0.052769 0.121504 Vib (V=0) 28 0.112112D+01 0.049653 0.114331 Vib (V=0) 29 0.111968D+01 0.049092 0.113039 Vib (V=0) 30 0.111101D+01 0.045719 0.105273 Vib (V=0) 31 0.110191D+01 0.042145 0.097043 Vib (V=0) 32 0.108483D+01 0.035363 0.081426 Vib (V=0) 33 0.108220D+01 0.034308 0.078997 Vib (V=0) 34 0.106842D+01 0.028741 0.066179 Vib (V=0) 35 0.106374D+01 0.026836 0.061793 Vib (V=0) 36 0.105655D+01 0.023889 0.055006 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265125D+09 8.423451 19.395713 Rotational 0.487852D+07 6.688288 15.400353 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000043365 -0.000056350 -0.000023258 2 16 -0.000043493 0.000073676 0.000008711 3 16 -0.000009716 -0.000047210 0.000038212 4 16 0.000045492 0.000009996 0.000039257 5 7 -0.000002295 0.000017196 0.000010233 6 7 0.000039933 -0.000036307 0.000087146 7 7 0.000118094 -0.000026103 0.000097958 8 6 0.000016686 -0.000004276 -0.000012276 9 6 -0.000004043 0.000001205 -0.000014115 10 6 0.000009035 0.000015319 -0.000001189 11 6 0.000019871 0.000005497 -0.000002155 12 6 -0.000006128 0.000018808 -0.000022861 13 6 -0.000021910 0.000012028 -0.000039272 14 6 -0.000016143 0.000030998 0.000037415 15 6 -0.000035436 -0.000015757 0.000051481 16 6 0.000007661 0.000001735 -0.000024876 17 1 -0.000004443 0.000000373 -0.000002719 18 1 -0.000004722 -0.000002508 -0.000003011 19 1 0.000003715 0.000004008 -0.000002802 20 1 -0.000005581 -0.000000955 -0.000014458 21 1 0.000001055 -0.000003624 -0.000004352 22 1 -0.000003772 -0.000002624 -0.000003519 23 1 0.000002862 0.000005092 -0.000006395 24 1 0.000002425 0.000008659 -0.000001176 25 1 -0.000003740 0.000006360 -0.000001919 26 1 -0.000010195 -0.000005316 0.000001239 27 1 -0.000000083 0.000000403 0.000000843 28 1 0.000004328 0.000002254 0.000002386 29 1 0.000001610 -0.000005857 -0.000001496 30 1 0.000001477 -0.000001960 0.000006091 31 1 -0.000004201 -0.000005620 0.000002771 32 1 -0.000003159 -0.000006190 -0.000001387 33 1 -0.000001723 -0.000006373 -0.000004616 34 1 0.000000807 0.000006342 -0.000007510 35 1 -0.000005805 -0.000009701 -0.000010795 36 1 -0.000006117 0.000002448 0.000002280 37 1 -0.000014172 0.000000038 -0.000004769 38 28 -0.000111537 0.000014292 -0.000175094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175094 RMS 0.000031419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060740 RMS 0.000009910 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00014 0.00311 0.00479 0.00574 0.00631 Eigenvalues --- 0.00656 0.00742 0.00760 0.01083 0.01334 Eigenvalues --- 0.01496 0.01733 0.01879 0.02167 0.02720 Eigenvalues --- 0.03160 0.03339 0.03485 0.03753 0.03963 Eigenvalues --- 0.04034 0.04121 0.04259 0.04416 0.04537 Eigenvalues --- 0.04704 0.04745 0.04784 0.04835 0.04923 Eigenvalues --- 0.05295 0.05442 0.05665 0.05966 0.05973 Eigenvalues --- 0.06190 0.06503 0.06937 0.07163 0.07316 Eigenvalues --- 0.07376 0.07572 0.07643 0.07930 0.08098 Eigenvalues --- 0.08237 0.08439 0.08797 0.09137 0.09619 Eigenvalues --- 0.10259 0.10411 0.11324 0.11844 0.12427 Eigenvalues --- 0.12701 0.13031 0.13123 0.13164 0.13323 Eigenvalues --- 0.15837 0.16341 0.16812 0.17080 0.17448 Eigenvalues --- 0.17547 0.17581 0.18082 0.18242 0.18548 Eigenvalues --- 0.19595 0.20307 0.22715 0.26011 0.26694 Eigenvalues --- 0.27075 0.27252 0.27866 0.28975 0.29575 Eigenvalues --- 0.30265 0.30466 0.31048 0.31916 0.32040 Eigenvalues --- 0.32190 0.32237 0.32456 0.32574 0.33035 Eigenvalues --- 0.33180 0.33245 0.33369 0.33481 0.33559 Eigenvalues --- 0.33710 0.33752 0.33920 0.34020 0.34117 Eigenvalues --- 0.34399 0.34703 0.34882 0.35010 0.36088 Eigenvalues --- 0.36243 0.37230 0.65529 Angle between quadratic step and forces= 82.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063441 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88545 0.00006 0.00000 0.00052 0.00052 3.88597 R2 4.18128 0.00002 0.00000 0.00005 0.00005 4.18133 R3 3.86796 -0.00005 0.00000 -0.00051 -0.00051 3.86745 R4 3.88574 0.00000 0.00000 0.00014 0.00014 3.88588 R5 4.18960 -0.00001 0.00000 -0.00039 -0.00039 4.18921 R6 2.81375 0.00000 0.00000 0.00003 0.00003 2.81377 R7 2.82771 -0.00002 0.00000 -0.00002 -0.00002 2.82769 R8 2.83582 -0.00001 0.00000 0.00004 0.00004 2.83586 R9 2.77437 0.00000 0.00000 -0.00017 -0.00017 2.77420 R10 2.76040 -0.00001 0.00000 -0.00017 -0.00017 2.76023 R11 2.76214 -0.00001 0.00000 -0.00020 -0.00020 2.76193 R12 4.56274 0.00004 0.00000 0.00430 0.00429 4.56703 R13 2.84499 -0.00004 0.00000 -0.00029 -0.00029 2.84471 R14 2.80769 -0.00003 0.00000 -0.00005 -0.00005 2.80764 R15 2.81687 -0.00002 0.00000 -0.00018 -0.00018 2.81669 R16 3.90721 0.00001 0.00000 0.00004 0.00004 3.90725 R17 2.09069 -0.00000 0.00000 -0.00000 -0.00000 2.09068 R18 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08013 R19 2.06988 -0.00000 0.00000 0.00001 0.00001 2.06989 R20 2.90355 0.00001 0.00000 0.00008 0.00008 2.90363 R21 2.08720 0.00000 0.00000 -0.00002 -0.00002 2.08718 R22 2.09584 -0.00000 0.00000 0.00001 0.00001 2.09584 R23 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08160 R24 2.09285 -0.00000 0.00000 0.00001 0.00001 2.09286 R25 2.10215 -0.00000 0.00000 0.00002 0.00002 2.10217 R26 2.08205 0.00000 0.00000 0.00001 0.00001 2.08205 R27 2.08360 0.00002 0.00000 0.00005 0.00005 2.08365 R28 2.89186 -0.00000 0.00000 -0.00010 -0.00010 2.89175 R29 2.08797 0.00000 0.00000 0.00004 0.00004 2.08801 R30 2.10513 0.00000 0.00000 0.00005 0.00005 2.10519 R31 2.07721 -0.00000 0.00000 -0.00000 -0.00000 2.07721 R32 2.08430 0.00000 0.00000 0.00002 0.00002 2.08432 R33 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07570 R34 2.07828 0.00000 0.00000 0.00002 0.00002 2.07830 R35 2.09062 0.00000 0.00000 0.00003 0.00003 2.09064 R36 2.86456 0.00000 0.00000 -0.00005 -0.00005 2.86451 R37 2.08752 0.00001 0.00000 0.00003 0.00003 2.08755 R38 2.09610 0.00000 0.00000 0.00001 0.00001 2.09611 R39 2.07383 0.00000 0.00000 0.00001 0.00001 2.07384 R40 2.08271 -0.00000 0.00000 -0.00003 -0.00003 2.08268 A1 1.88963 -0.00003 0.00000 -0.00041 -0.00041 1.88923 A2 1.69320 0.00002 0.00000 0.00025 0.00025 1.69345 A3 1.69045 -0.00001 0.00000 0.00014 0.00014 1.69059 A4 1.89840 0.00001 0.00000 0.00002 0.00002 1.89842 A5 1.89670 0.00000 0.00000 -0.00006 -0.00006 1.89664 A6 1.86851 -0.00001 0.00000 -0.00007 -0.00007 1.86844 A7 1.93693 0.00001 0.00000 -0.00008 -0.00008 1.93685 A8 1.96112 0.00000 0.00000 0.00029 0.00029 1.96141 A9 2.01644 0.00000 0.00000 0.00039 0.00039 2.01683 A10 1.84731 -0.00000 0.00000 -0.00049 -0.00049 1.84682 A11 1.95472 0.00000 0.00000 0.00016 0.00016 1.95487 A12 1.94590 -0.00000 0.00000 0.00012 0.00012 1.94602 A13 1.72042 -0.00001 0.00000 -0.00064 -0.00064 1.71978 A14 1.89502 -0.00000 0.00000 0.00002 0.00002 1.89504 A15 1.94222 -0.00000 0.00000 0.00010 0.00010 1.94232 A16 1.97105 0.00002 0.00000 0.00079 0.00078 1.97183 A17 1.86544 0.00001 0.00000 0.00003 0.00004 1.86547 A18 2.03248 -0.00002 0.00000 -0.00084 -0.00084 2.03164 A19 1.75051 -0.00000 0.00000 -0.00012 -0.00012 1.75038 A20 1.91137 -0.00000 0.00000 0.00001 0.00001 1.91138 A21 1.89705 0.00000 0.00000 0.00001 0.00001 1.89706 A22 1.92442 0.00000 0.00000 0.00000 0.00000 1.92443 A23 1.91237 0.00000 0.00000 0.00003 0.00003 1.91240 A24 1.91319 -0.00001 0.00000 -0.00008 -0.00008 1.91311 A25 1.90531 -0.00000 0.00000 0.00002 0.00002 1.90533 A26 1.96971 -0.00000 0.00000 0.00031 0.00031 1.97002 A27 1.85628 -0.00001 0.00000 -0.00003 -0.00003 1.85625 A28 1.91084 0.00001 0.00000 -0.00010 -0.00010 1.91074 A29 1.91025 0.00001 0.00000 0.00001 0.00001 1.91027 A30 1.92678 -0.00001 0.00000 -0.00020 -0.00020 1.92658 A31 1.88703 0.00000 0.00000 0.00001 0.00001 1.88704 A32 1.92694 0.00002 0.00000 0.00023 0.00023 1.92718 A33 1.92511 -0.00001 0.00000 -0.00000 -0.00000 1.92511 A34 1.94117 -0.00000 0.00000 -0.00001 -0.00001 1.94116 A35 1.94250 -0.00001 0.00000 0.00001 0.00000 1.94251 A36 1.88363 -0.00000 0.00000 -0.00020 -0.00020 1.88342 A37 1.84269 0.00000 0.00000 -0.00004 -0.00004 1.84265 A38 1.95572 0.00000 0.00000 0.00009 0.00009 1.95581 A39 1.90435 0.00000 0.00000 0.00007 0.00007 1.90442 A40 1.90426 0.00000 0.00000 0.00001 0.00001 1.90427 A41 1.90243 -0.00000 0.00000 -0.00002 -0.00002 1.90241 A42 1.91336 -0.00000 0.00000 -0.00005 -0.00005 1.91331 A43 1.88226 -0.00000 0.00000 -0.00010 -0.00010 1.88216 A44 1.95139 0.00001 0.00000 0.00017 0.00017 1.95156 A45 1.86193 -0.00000 0.00000 -0.00001 -0.00001 1.86192 A46 1.97108 -0.00000 0.00000 0.00011 0.00011 1.97119 A47 1.90232 -0.00000 0.00000 -0.00012 -0.00012 1.90221 A48 1.89264 -0.00000 0.00000 -0.00009 -0.00009 1.89255 A49 1.88217 0.00000 0.00000 -0.00006 -0.00006 1.88211 A50 1.96497 -0.00000 0.00000 0.00001 0.00001 1.96498 A51 1.90338 0.00000 0.00000 0.00003 0.00003 1.90342 A52 1.90360 0.00000 0.00000 -0.00000 -0.00000 1.90360 A53 1.93461 0.00000 0.00000 0.00007 0.00007 1.93468 A54 1.90283 -0.00000 0.00000 -0.00006 -0.00006 1.90277 A55 1.85073 -0.00000 0.00000 -0.00006 -0.00006 1.85068 A56 1.91108 0.00001 0.00000 0.00002 0.00002 1.91110 A57 1.90907 0.00000 0.00000 0.00003 0.00003 1.90909 A58 1.91140 0.00001 0.00000 0.00007 0.00007 1.91146 A59 1.91013 -0.00000 0.00000 -0.00000 -0.00000 1.91013 A60 1.90558 -0.00000 0.00000 0.00000 0.00000 1.90558 A61 1.91654 -0.00001 0.00000 -0.00012 -0.00012 1.91642 A62 1.92608 0.00001 0.00000 0.00003 0.00003 1.92611 A63 1.86044 0.00001 0.00000 0.00008 0.00008 1.86052 A64 1.92693 -0.00001 0.00000 0.00000 0.00000 1.92694 A65 1.92066 -0.00001 0.00000 -0.00016 -0.00016 1.92051 A66 1.93484 0.00000 0.00000 0.00015 0.00015 1.93499 A67 1.89320 -0.00000 0.00000 -0.00012 -0.00012 1.89308 A68 1.90976 0.00001 0.00000 -0.00007 -0.00007 1.90969 A69 1.91294 -0.00000 0.00000 -0.00006 -0.00006 1.91288 A70 1.92121 -0.00001 0.00000 -0.00006 -0.00006 1.92116 A71 1.94829 -0.00001 0.00000 0.00008 0.00008 1.94837 A72 1.91523 0.00001 0.00000 0.00001 0.00001 1.91524 A73 1.85588 0.00001 0.00000 0.00010 0.00010 1.85598 A74 1.62347 0.00001 0.00000 0.00033 0.00032 1.62379 A75 1.78803 -0.00001 0.00000 0.00024 0.00024 1.78826 A76 1.58551 -0.00000 0.00000 0.00052 0.00051 1.58602 A77 1.75843 0.00002 0.00000 -0.00157 -0.00156 1.75687 A78 3.06240 -0.00000 0.00000 0.00043 0.00040 3.06281 A79 1.40872 -0.00002 0.00000 -0.00076 -0.00076 1.40796 D1 0.87654 0.00001 0.00000 -0.00002 -0.00001 0.87653 D2 -0.34528 -0.00000 0.00000 -0.00016 -0.00016 -0.34544 D3 1.42986 0.00002 0.00000 -0.00167 -0.00167 1.42819 D4 2.83791 -0.00000 0.00000 -0.00234 -0.00234 2.83558 D5 -1.00408 -0.00000 0.00000 0.00015 0.00015 -1.00393 D6 0.84782 -0.00000 0.00000 -0.00046 -0.00046 0.84736 D7 -0.30793 0.00001 0.00000 0.00048 0.00048 -0.30744 D8 -2.11048 0.00002 0.00000 0.00033 0.00033 -2.11015 D9 2.28008 0.00002 0.00000 0.02958 0.02958 2.30965 D10 1.10226 -0.00000 0.00000 -0.00013 -0.00013 1.10213 D11 -3.09220 0.00000 0.00000 -0.00009 -0.00009 -3.09228 D12 -1.00431 0.00001 0.00000 -0.00005 -0.00005 -1.00436 D13 -0.99096 -0.00000 0.00000 0.00003 0.00003 -0.99093 D14 1.09777 -0.00000 0.00000 0.00008 0.00008 1.09784 D15 -3.09753 0.00000 0.00000 0.00012 0.00012 -3.09742 D16 3.10997 0.00002 0.00000 0.00033 0.00033 3.11030 D17 1.01522 0.00001 0.00000 0.00016 0.00016 1.01538 D18 -1.01969 0.00001 0.00000 0.00022 0.00022 -1.01947 D19 -1.12308 0.00001 0.00000 0.00017 0.00017 -1.12291 D20 3.06535 0.00000 0.00000 -0.00001 -0.00001 3.06535 D21 1.03044 -0.00000 0.00000 0.00006 0.00006 1.03050 D22 -1.84966 -0.00001 0.00000 -0.00054 -0.00054 -1.85021 D23 2.29176 -0.00001 0.00000 -0.00056 -0.00056 2.29120 D24 0.25640 -0.00000 0.00000 -0.00061 -0.00061 0.25579 D25 2.36626 -0.00002 0.00000 -0.00038 -0.00038 2.36588 D26 0.22450 -0.00001 0.00000 -0.00040 -0.00040 0.22410 D27 -1.81086 -0.00001 0.00000 -0.00046 -0.00046 -1.81131 D28 -1.74305 -0.00000 0.00000 0.00013 0.00013 -1.74292 D29 2.38601 0.00000 0.00000 -0.00004 -0.00004 2.38597 D30 0.34754 0.00000 0.00000 0.00002 0.00002 0.34756 D31 2.26780 -0.00001 0.00000 -0.00076 -0.00076 2.26704 D32 0.11367 -0.00001 0.00000 -0.00092 -0.00092 0.11275 D33 -1.92480 -0.00001 0.00000 -0.00086 -0.00087 -1.92567 D34 0.38466 -0.00000 0.00000 0.00012 0.00012 0.38478 D35 -1.76947 -0.00000 0.00000 -0.00004 -0.00004 -1.76951 D36 2.47524 0.00000 0.00000 0.00002 0.00002 2.47526 D37 -1.23071 -0.00000 0.00000 -0.00025 -0.00025 -1.23097 D38 0.87779 -0.00000 0.00000 -0.00017 -0.00017 0.87762 D39 2.93026 -0.00000 0.00000 -0.00025 -0.00025 2.93001 D40 1.07280 0.00001 0.00000 0.00072 0.00072 1.07352 D41 -3.10188 0.00001 0.00000 0.00080 0.00080 -3.10108 D42 -1.04941 0.00001 0.00000 0.00072 0.00072 -1.04869 D43 2.98186 -0.00000 0.00000 0.00009 0.00009 2.98195 D44 -1.19283 -0.00000 0.00000 0.00017 0.00017 -1.19265 D45 0.85965 -0.00000 0.00000 0.00010 0.00010 0.85974 D46 -1.10574 0.00000 0.00000 0.00116 0.00116 -1.10458 D47 3.09930 0.00001 0.00000 0.00122 0.00122 3.10051 D48 1.03459 0.00000 0.00000 0.00124 0.00124 1.03583 D49 2.90202 -0.00001 0.00000 0.00022 0.00021 2.90224 D50 0.82388 -0.00000 0.00000 0.00027 0.00027 0.82415 D51 -1.24083 -0.00001 0.00000 0.00030 0.00030 -1.24054 D52 0.85267 0.00000 0.00000 0.00036 0.00036 0.85303 D53 -1.22547 0.00000 0.00000 0.00042 0.00042 -1.22506 D54 2.99300 0.00000 0.00000 0.00044 0.00044 2.99344 D55 3.13351 -0.00001 0.00000 0.00011 0.00011 3.13362 D56 -1.48194 0.00000 0.00000 0.00013 0.00012 -1.48182 D57 1.58354 0.00000 0.00000 -0.00021 -0.00021 1.58333 D58 -1.01223 -0.00000 0.00000 0.00023 0.00022 -1.01201 D59 0.65550 0.00001 0.00000 0.00024 0.00023 0.65573 D60 -2.56221 0.00000 0.00000 -0.00010 -0.00009 -2.56230 D61 1.04384 -0.00000 0.00000 0.00011 0.00011 1.04395 D62 2.71157 0.00000 0.00000 0.00013 0.00012 2.71169 D63 -0.50613 0.00000 0.00000 -0.00021 -0.00021 -0.50634 D64 -1.90671 0.00001 0.00000 0.00048 0.00048 -1.90623 D65 2.22162 0.00001 0.00000 0.00036 0.00036 2.22198 D66 0.20779 0.00001 0.00000 0.00041 0.00041 0.20820 D67 2.32804 -0.00000 0.00000 0.00037 0.00036 2.32841 D68 0.17319 -0.00001 0.00000 0.00025 0.00025 0.17344 D69 -1.84064 -0.00000 0.00000 0.00030 0.00030 -1.84035 D70 0.37492 -0.00001 0.00000 -0.00001 -0.00001 0.37491 D71 -1.77993 -0.00001 0.00000 -0.00012 -0.00012 -1.78006 D72 2.48942 -0.00001 0.00000 -0.00007 -0.00007 2.48935 D73 0.94974 0.00000 0.00000 -0.00007 -0.00007 0.94967 D74 3.04284 0.00000 0.00000 -0.00005 -0.00005 3.04279 D75 -1.13920 -0.00000 0.00000 -0.00013 -0.00013 -1.13934 D76 3.04659 0.00000 0.00000 0.00008 0.00008 3.04667 D77 -1.14350 0.00000 0.00000 0.00011 0.00011 -1.14339 D78 0.95765 0.00000 0.00000 0.00002 0.00002 0.95766 D79 -1.29792 -0.00000 0.00000 -0.00049 -0.00049 -1.29841 D80 0.79517 -0.00000 0.00000 -0.00046 -0.00046 0.79472 D81 2.89632 -0.00001 0.00000 -0.00055 -0.00055 2.89577 D82 -1.14317 -0.00000 0.00000 -0.00021 -0.00021 -1.14339 D83 3.05475 -0.00000 0.00000 -0.00009 -0.00009 3.05466 D84 1.00189 0.00000 0.00000 0.00000 0.00000 1.00189 D85 3.07370 -0.00001 0.00000 -0.00031 -0.00032 3.07338 D86 0.98844 -0.00001 0.00000 -0.00019 -0.00019 0.98825 D87 -1.06443 -0.00000 0.00000 -0.00010 -0.00010 -1.06453 D88 0.94634 0.00001 0.00000 0.00067 0.00067 0.94701 D89 -1.13892 0.00001 0.00000 0.00080 0.00079 -1.13813 D90 3.09140 0.00002 0.00000 0.00089 0.00089 3.09228 D91 -1.71273 0.00001 0.00000 -0.00005 -0.00005 -1.71277 D92 1.98167 0.00000 0.00000 -0.02909 -0.02909 1.95257 D93 0.07579 0.00000 0.00000 0.00013 0.00013 0.07592 D94 0.49767 0.00001 0.00000 -0.00004 -0.00004 0.49763 D95 -2.09112 -0.00000 0.00000 -0.02909 -0.02909 -2.12021 D96 2.28619 -0.00000 0.00000 0.00013 0.00013 2.28632 D97 2.50197 0.00001 0.00000 -0.00044 -0.00044 2.50154 D98 -0.08682 0.00000 0.00000 -0.02948 -0.02948 -0.11631 D99 -1.99270 0.00000 0.00000 -0.00026 -0.00026 -1.99296 D100 -0.89337 0.00000 0.00000 -0.00036 -0.00036 -0.89372 D101 1.25064 -0.00000 0.00000 -0.00019 -0.00019 1.25045 D102 -3.01832 -0.00000 0.00000 -0.00036 -0.00036 -3.01868 D103 1.17008 0.00000 0.00000 -0.00020 -0.00020 1.16989 D104 -2.96909 -0.00001 0.00000 -0.00003 -0.00003 -2.96913 D105 -0.95487 -0.00001 0.00000 -0.00020 -0.00020 -0.95507 D106 -3.03803 0.00001 0.00000 -0.00030 -0.00030 -3.03833 D107 -0.89402 0.00000 0.00000 -0.00014 -0.00014 -0.89416 D108 1.12020 0.00000 0.00000 -0.00031 -0.00031 1.11989 D109 -0.91171 -0.00000 0.00000 -0.00065 -0.00065 -0.91235 D110 1.22566 0.00000 0.00000 -0.00055 -0.00054 1.22512 D111 -3.02665 -0.00000 0.00000 -0.00061 -0.00061 -3.02726 D112 1.14238 0.00000 0.00000 -0.00063 -0.00063 1.14174 D113 -3.00343 0.00000 0.00000 -0.00053 -0.00053 -3.00397 D114 -0.97257 -0.00000 0.00000 -0.00060 -0.00060 -0.97316 D115 -3.09614 -0.00000 0.00000 -0.00083 -0.00083 -3.09697 D116 -0.95877 0.00000 0.00000 -0.00073 -0.00073 -0.95950 D117 1.07210 -0.00000 0.00000 -0.00079 -0.00079 1.07131 D118 -0.88062 -0.00001 0.00000 0.00015 0.00015 -0.88047 D119 1.23996 -0.00001 0.00000 0.00008 0.00008 1.24004 D120 -2.99032 -0.00000 0.00000 0.00026 0.00026 -2.99006 D121 1.16779 0.00000 0.00000 0.00017 0.00017 1.16796 D122 -2.99483 -0.00000 0.00000 0.00010 0.00010 -2.99473 D123 -0.94192 0.00001 0.00000 0.00028 0.00028 -0.94163 D124 -3.02105 -0.00000 0.00000 0.00002 0.00002 -3.02103 D125 -0.90048 -0.00001 0.00000 -0.00005 -0.00005 -0.90053 D126 1.15243 0.00000 0.00000 0.00013 0.00013 1.15256 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005280 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-5.870330D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0564 -DE/DX = 0.0001 ! ! R2 R(1,38) 2.2127 -DE/DX = 0.0 ! ! R3 R(2,3) 2.0466 -DE/DX = 0.0 ! ! R4 R(3,4) 2.0563 -DE/DX = 0.0 ! ! R5 R(4,38) 2.2168 -DE/DX = 0.0 ! ! R6 R(5,8) 1.489 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4964 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5007 -DE/DX = 0.0 ! ! R9 R(6,10) 1.468 -DE/DX = 0.0 ! ! R10 R(6,11) 1.4607 -DE/DX = 0.0 ! ! R11 R(6,12) 1.4616 -DE/DX = 0.0 ! ! R12 R(6,38) 2.4168 -DE/DX = 0.0 ! ! R13 R(7,13) 1.5054 -DE/DX = 0.0 ! ! R14 R(7,14) 1.4857 -DE/DX = 0.0 ! ! R15 R(7,15) 1.4905 -DE/DX = 0.0 ! ! R16 R(7,38) 2.0676 -DE/DX = 0.0 ! ! R17 R(8,17) 1.1063 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1008 -DE/DX = 0.0 ! ! R19 R(8,19) 1.0953 -DE/DX = 0.0 ! ! R20 R(9,10) 1.5365 -DE/DX = 0.0 ! ! R21 R(9,20) 1.1045 -DE/DX = 0.0 ! ! R22 R(9,21) 1.1091 -DE/DX = 0.0 ! ! R23 R(10,22) 1.1015 -DE/DX = 0.0 ! ! R24 R(10,23) 1.1075 -DE/DX = 0.0 ! ! R25 R(11,24) 1.1124 -DE/DX = 0.0 ! ! R26 R(11,25) 1.1018 -DE/DX = 0.0 ! ! R27 R(11,26) 1.1026 -DE/DX = 0.0 ! ! R28 R(12,13) 1.5302 -DE/DX = 0.0 ! ! R29 R(12,27) 1.1049 -DE/DX = 0.0 ! ! R30 R(12,28) 1.114 -DE/DX = 0.0 ! ! R31 R(13,29) 1.0992 -DE/DX = 0.0 ! ! R32 R(13,30) 1.103 -DE/DX = 0.0 ! ! R33 R(14,31) 1.0984 -DE/DX = 0.0 ! ! R34 R(14,32) 1.0998 -DE/DX = 0.0 ! ! R35 R(14,33) 1.1063 -DE/DX = 0.0 ! ! R36 R(15,16) 1.5158 -DE/DX = 0.0 ! ! R37 R(15,34) 1.1047 -DE/DX = 0.0 ! ! R38 R(15,35) 1.1092 -DE/DX = 0.0 ! ! R39 R(16,36) 1.0974 -DE/DX = 0.0 ! ! R40 R(16,37) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,38) 108.2447 -DE/DX = 0.0 ! ! A2 A(1,2,3) 97.0274 -DE/DX = 0.0 ! ! A3 A(2,3,4) 96.8637 -DE/DX = 0.0 ! ! A4 A(3,4,38) 108.7714 -DE/DX = 0.0 ! ! A5 A(8,5,9) 108.6696 -DE/DX = 0.0 ! ! A6 A(8,5,16) 107.0536 -DE/DX = 0.0 ! ! A7 A(9,5,16) 110.9734 -DE/DX = 0.0 ! ! A8 A(10,6,11) 112.3807 -DE/DX = 0.0 ! ! A9 A(10,6,12) 115.556 -DE/DX = 0.0 ! ! A10 A(10,6,38) 105.815 -DE/DX = 0.0 ! ! A11 A(11,6,12) 112.0059 -DE/DX = 0.0 ! ! A12 A(11,6,38) 111.4986 -DE/DX = 0.0 ! ! A13 A(12,6,38) 98.5362 -DE/DX = 0.0 ! ! A14 A(13,7,14) 108.5781 -DE/DX = 0.0 ! ! A15 A(13,7,15) 111.2866 -DE/DX = 0.0 ! ! A16 A(13,7,38) 112.9775 -DE/DX = 0.0 ! ! A17 A(14,7,15) 106.8836 -DE/DX = 0.0 ! ! A18 A(14,7,38) 116.4044 -DE/DX = 0.0 ! ! A19 A(15,7,38) 100.2896 -DE/DX = 0.0 ! ! A20 A(5,8,17) 109.514 -DE/DX = 0.0 ! ! A21 A(5,8,18) 108.6937 -DE/DX = 0.0 ! ! A22 A(5,8,19) 110.2615 -DE/DX = 0.0 ! ! A23 A(17,8,18) 109.5725 -DE/DX = 0.0 ! ! A24 A(17,8,19) 109.6132 -DE/DX = 0.0 ! ! A25 A(18,8,19) 109.1676 -DE/DX = 0.0 ! ! A26 A(5,9,10) 112.8739 -DE/DX = 0.0 ! ! A27 A(5,9,20) 106.3552 -DE/DX = 0.0 ! ! A28 A(5,9,21) 109.4772 -DE/DX = 0.0 ! ! A29 A(10,9,20) 109.4503 -DE/DX = 0.0 ! ! A30 A(10,9,21) 110.385 -DE/DX = 0.0 ! ! A31 A(20,9,21) 108.1192 -DE/DX = 0.0 ! ! A32 A(6,10,9) 110.4191 -DE/DX = 0.0 ! ! A33 A(6,10,22) 110.3008 -DE/DX = 0.0 ! ! A34 A(6,10,23) 111.2204 -DE/DX = 0.0 ! ! A35 A(9,10,22) 111.2975 -DE/DX = 0.0 ! ! A36 A(9,10,23) 107.9122 -DE/DX = 0.0 ! ! A37 A(22,10,23) 105.5761 -DE/DX = 0.0 ! ! A38 A(6,11,24) 112.0596 -DE/DX = 0.0 ! ! A39 A(6,11,25) 109.1153 -DE/DX = 0.0 ! ! A40 A(6,11,26) 109.1065 -DE/DX = 0.0 ! ! A41 A(24,11,25) 109.0002 -DE/DX = 0.0 ! ! A42 A(24,11,26) 109.6246 -DE/DX = 0.0 ! ! A43 A(25,11,26) 107.84 -DE/DX = 0.0 ! ! A44 A(6,12,13) 111.8159 -DE/DX = 0.0 ! ! A45 A(6,12,27) 106.6803 -DE/DX = 0.0 ! ! A46 A(6,12,28) 112.9409 -DE/DX = 0.0 ! ! A47 A(13,12,27) 108.9883 -DE/DX = 0.0 ! ! A48 A(13,12,28) 108.4351 -DE/DX = 0.0 ! ! A49 A(27,12,28) 107.8369 -DE/DX = 0.0 ! ! A50 A(7,13,12) 112.5851 -DE/DX = 0.0 ! ! A51 A(7,13,29) 109.0577 -DE/DX = 0.0 ! ! A52 A(7,13,30) 109.0685 -DE/DX = 0.0 ! ! A53 A(12,13,29) 110.8489 -DE/DX = 0.0 ! ! A54 A(12,13,30) 109.0206 -DE/DX = 0.0 ! ! A55 A(29,13,30) 106.036 -DE/DX = 0.0 ! ! A56 A(7,14,31) 109.4981 -DE/DX = 0.0 ! ! A57 A(7,14,32) 109.383 -DE/DX = 0.0 ! ! A58 A(7,14,33) 109.5187 -DE/DX = 0.0 ! ! A59 A(31,14,32) 109.4424 -DE/DX = 0.0 ! ! A60 A(31,14,33) 109.1819 -DE/DX = 0.0 ! ! A61 A(32,14,33) 109.803 -DE/DX = 0.0 ! ! A62 A(7,15,16) 110.3577 -DE/DX = 0.0 ! ! A63 A(7,15,34) 106.5997 -DE/DX = 0.0 ! ! A64 A(7,15,35) 110.4054 -DE/DX = 0.0 ! ! A65 A(16,15,34) 110.0369 -DE/DX = 0.0 ! ! A66 A(16,15,35) 110.8667 -DE/DX = 0.0 ! ! A67 A(34,15,35) 108.4655 -DE/DX = 0.0 ! ! A68 A(5,16,15) 109.4171 -DE/DX = 0.0 ! ! A69 A(5,16,36) 109.6002 -DE/DX = 0.0 ! ! A70 A(5,16,37) 110.0742 -DE/DX = 0.0 ! ! A71 A(15,16,36) 111.6334 -DE/DX = 0.0 ! ! A72 A(15,16,37) 109.7353 -DE/DX = 0.0 ! ! A73 A(36,16,37) 106.3396 -DE/DX = 0.0 ! ! A74 A(1,38,4) 93.0362 -DE/DX = 0.0 ! ! A75 A(1,38,6) 102.4599 -DE/DX = 0.0 ! ! A76 A(1,38,7) 90.8725 -DE/DX = 0.0 ! ! A77 A(4,38,6) 100.6611 -DE/DX = 0.0 ! ! A78 A(4,38,7) 175.4859 -DE/DX = 0.0 ! ! A79 A(6,38,7) 80.6702 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) 50.2213 -DE/DX = 0.0 ! ! D2 D(2,1,38,4) -19.7925 -DE/DX = 0.0 ! ! D3 D(2,1,38,6) 81.8292 -DE/DX = 0.0 ! ! D4 D(2,1,38,7) 162.4665 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -57.5209 -DE/DX = 0.0 ! ! D6 D(2,3,4,38) 48.55 -DE/DX = 0.0 ! ! D7 D(3,4,38,1) -17.6153 -DE/DX = 0.0 ! ! D8 D(3,4,38,6) -120.9028 -DE/DX = 0.0 ! ! D9 D(3,4,38,7) 132.3334 -DE/DX = 0.0 ! ! D10 D(9,5,8,17) 63.1474 -DE/DX = 0.0 ! ! D11 D(9,5,8,18) -177.1748 -DE/DX = 0.0 ! ! D12 D(9,5,8,19) -57.5456 -DE/DX = 0.0 ! ! D13 D(16,5,8,17) -56.7759 -DE/DX = 0.0 ! ! D14 D(16,5,8,18) 62.9018 -DE/DX = 0.0 ! ! D15 D(16,5,8,19) -177.4689 -DE/DX = 0.0 ! ! D16 D(8,5,9,10) 178.2073 -DE/DX = 0.0 ! ! D17 D(8,5,9,20) 58.177 -DE/DX = 0.0 ! ! D18 D(8,5,9,21) -58.4111 -DE/DX = 0.0 ! ! D19 D(16,5,9,10) -64.3382 -DE/DX = 0.0 ! ! D20 D(16,5,9,20) 175.6315 -DE/DX = 0.0 ! ! D21 D(16,5,9,21) 59.0433 -DE/DX = 0.0 ! ! D22 D(8,5,16,15) -106.009 -DE/DX = 0.0 ! ! D23 D(8,5,16,36) 131.2759 -DE/DX = 0.0 ! ! D24 D(8,5,16,37) 14.6555 -DE/DX = 0.0 ! ! D25 D(9,5,16,15) 135.5548 -DE/DX = 0.0 ! ! D26 D(9,5,16,36) 12.8397 -DE/DX = 0.0 ! ! D27 D(9,5,16,37) -103.7807 -DE/DX = 0.0 ! ! D28 D(11,6,10,9) -99.8619 -DE/DX = 0.0 ! ! D29 D(11,6,10,22) 136.7062 -DE/DX = 0.0 ! ! D30 D(11,6,10,23) 19.9135 -DE/DX = 0.0 ! ! D31 D(12,6,10,9) 129.8919 -DE/DX = 0.0 ! ! D32 D(12,6,10,22) 6.46 -DE/DX = 0.0 ! ! D33 D(12,6,10,23) -110.3327 -DE/DX = 0.0 ! ! D34 D(38,6,10,9) 22.0465 -DE/DX = 0.0 ! ! D35 D(38,6,10,22) -101.3854 -DE/DX = 0.0 ! ! D36 D(38,6,10,23) 141.8219 -DE/DX = 0.0 ! ! D37 D(10,6,11,24) -70.5291 -DE/DX = 0.0 ! ! D38 D(10,6,11,25) 50.2837 -DE/DX = 0.0 ! ! D39 D(10,6,11,26) 167.8774 -DE/DX = 0.0 ! ! D40 D(12,6,11,24) 61.5081 -DE/DX = 0.0 ! ! D41 D(12,6,11,25) -177.679 -DE/DX = 0.0 ! ! D42 D(12,6,11,26) -60.0853 -DE/DX = 0.0 ! ! D43 D(38,6,11,24) 170.8531 -DE/DX = 0.0 ! ! D44 D(38,6,11,25) -68.334 -DE/DX = 0.0 ! ! D45 D(38,6,11,26) 49.2597 -DE/DX = 0.0 ! ! D46 D(10,6,12,13) -63.2878 -DE/DX = 0.0 ! ! D47 D(10,6,12,27) 177.6463 -DE/DX = 0.0 ! ! D48 D(10,6,12,28) 59.3487 -DE/DX = 0.0 ! ! D49 D(11,6,12,13) 166.2859 -DE/DX = 0.0 ! ! D50 D(11,6,12,27) 47.2201 -DE/DX = 0.0 ! ! D51 D(11,6,12,28) -71.0776 -DE/DX = 0.0 ! ! D52 D(38,6,12,13) 48.8752 -DE/DX = 0.0 ! ! D53 D(38,6,12,27) -70.1906 -DE/DX = 0.0 ! ! D54 D(38,6,12,28) 171.5117 -DE/DX = 0.0 ! ! D55 D(10,6,38,1) 179.5434 -DE/DX = 0.0 ! ! D56 D(10,6,38,4) -84.9021 -DE/DX = 0.0 ! ! D57 D(10,6,38,7) 90.718 -DE/DX = 0.0 ! ! D58 D(11,6,38,1) -57.9837 -DE/DX = 0.0 ! ! D59 D(11,6,38,4) 37.5708 -DE/DX = 0.0 ! ! D60 D(11,6,38,7) -146.8092 -DE/DX = 0.0 ! ! D61 D(12,6,38,1) 59.814 -DE/DX = 0.0 ! ! D62 D(12,6,38,4) 155.3685 -DE/DX = 0.0 ! ! D63 D(12,6,38,7) -29.0114 -DE/DX = 0.0 ! ! D64 D(14,7,13,12) -109.219 -DE/DX = 0.0 ! ! D65 D(14,7,13,29) 127.3103 -DE/DX = 0.0 ! ! D66 D(14,7,13,30) 11.929 -DE/DX = 0.0 ! ! D67 D(15,7,13,12) 133.408 -DE/DX = 0.0 ! ! D68 D(15,7,13,29) 9.9372 -DE/DX = 0.0 ! ! D69 D(15,7,13,30) -105.444 -DE/DX = 0.0 ! ! D70 D(38,7,13,12) 21.481 -DE/DX = 0.0 ! ! D71 D(38,7,13,29) -101.9897 -DE/DX = 0.0 ! ! D72 D(38,7,13,30) 142.629 -DE/DX = 0.0 ! ! D73 D(13,7,14,31) 54.4121 -DE/DX = 0.0 ! ! D74 D(13,7,14,32) 174.3392 -DE/DX = 0.0 ! ! D75 D(13,7,14,33) -65.2792 -DE/DX = 0.0 ! ! D76 D(15,7,14,31) 174.5615 -DE/DX = 0.0 ! ! D77 D(15,7,14,32) -65.5114 -DE/DX = 0.0 ! ! D78 D(15,7,14,33) 54.8702 -DE/DX = 0.0 ! ! D79 D(38,7,14,31) -74.3933 -DE/DX = 0.0 ! ! D80 D(38,7,14,32) 45.5338 -DE/DX = 0.0 ! ! D81 D(38,7,14,33) 165.9154 -DE/DX = 0.0 ! ! D82 D(13,7,15,16) -65.5112 -DE/DX = 0.0 ! ! D83 D(13,7,15,34) 175.0194 -DE/DX = 0.0 ! ! D84 D(13,7,15,35) 57.404 -DE/DX = 0.0 ! ! D85 D(14,7,15,16) 176.0919 -DE/DX = 0.0 ! ! D86 D(14,7,15,34) 56.6224 -DE/DX = 0.0 ! ! D87 D(14,7,15,35) -60.993 -DE/DX = 0.0 ! ! D88 D(38,7,15,16) 54.2597 -DE/DX = 0.0 ! ! D89 D(38,7,15,34) -65.2098 -DE/DX = 0.0 ! ! D90 D(38,7,15,35) 177.1749 -DE/DX = 0.0 ! ! D91 D(13,7,38,1) -98.1346 -DE/DX = 0.0 ! ! D92 D(13,7,38,4) 111.8741 -DE/DX = 0.0 ! ! D93 D(13,7,38,6) 4.3497 -DE/DX = 0.0 ! ! D94 D(14,7,38,1) 28.5123 -DE/DX = 0.0 ! ! D95 D(14,7,38,4) -121.4791 -DE/DX = 0.0 ! ! D96 D(14,7,38,6) 130.9965 -DE/DX = 0.0 ! ! D97 D(15,7,38,1) 143.3274 -DE/DX = 0.0 ! ! D98 D(15,7,38,4) -6.6639 -DE/DX = 0.0 ! ! D99 D(15,7,38,6) -114.1883 -DE/DX = 0.0 ! ! D100 D(5,9,10,6) -51.2066 -DE/DX = 0.0 ! ! D101 D(5,9,10,22) 71.6455 -DE/DX = 0.0 ! ! D102 D(5,9,10,23) -172.9577 -DE/DX = 0.0 ! ! D103 D(20,9,10,6) 67.0295 -DE/DX = 0.0 ! ! D104 D(20,9,10,22) -170.1184 -DE/DX = 0.0 ! ! D105 D(20,9,10,23) -54.7215 -DE/DX = 0.0 ! ! D106 D(21,9,10,6) -174.0837 -DE/DX = 0.0 ! ! D107 D(21,9,10,22) -51.2316 -DE/DX = 0.0 ! ! D108 D(21,9,10,23) 64.1652 -DE/DX = 0.0 ! ! D109 D(6,12,13,7) -52.274 -DE/DX = 0.0 ! ! D110 D(6,12,13,29) 70.1941 -DE/DX = 0.0 ! ! D111 D(6,12,13,30) -173.4494 -DE/DX = 0.0 ! ! D112 D(27,12,13,7) 65.4172 -DE/DX = 0.0 ! ! D113 D(27,12,13,29) -172.1147 -DE/DX = 0.0 ! ! D114 D(27,12,13,30) -55.7582 -DE/DX = 0.0 ! ! D115 D(28,12,13,7) -177.4433 -DE/DX = 0.0 ! ! D116 D(28,12,13,29) -54.9751 -DE/DX = 0.0 ! ! D117 D(28,12,13,30) 61.3814 -DE/DX = 0.0 ! ! D118 D(7,15,16,5) -50.447 -DE/DX = 0.0 ! ! D119 D(7,15,16,36) 71.0488 -DE/DX = 0.0 ! ! D120 D(7,15,16,37) -171.3177 -DE/DX = 0.0 ! ! D121 D(34,15,16,5) 66.919 -DE/DX = 0.0 ! ! D122 D(34,15,16,36) -171.5851 -DE/DX = 0.0 ! ! D123 D(34,15,16,37) -53.9517 -DE/DX = 0.0 ! ! D124 D(35,15,16,5) -173.0924 -DE/DX = 0.0 ! ! D125 D(35,15,16,36) -51.5966 -DE/DX = 0.0 ! ! D126 D(35,15,16,37) 66.0369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.640023D+01 0.162678D+02 0.542635D+02 x 0.637648D+01 0.162074D+02 0.540621D+02 y -0.166240D+00 -0.422539D+00 -0.140944D+01 z 0.525236D+00 0.133502D+01 0.445313D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.348626D+03 0.516610D+02 0.574806D+02 aniso 0.945634D+02 0.140128D+02 0.155914D+02 xx 0.401118D+03 0.594396D+02 0.661355D+02 yx -0.880680D-01 -0.130503D-01 -0.145205D-01 yy 0.351877D+03 0.521427D+02 0.580166D+02 zx -0.660104D+01 -0.978173D+00 -0.108836D+01 zy 0.667321D+00 0.988868D-01 0.110026D+00 zz 0.292882D+03 0.434006D+02 0.482897D+02 ---------------------------------------------------------------------- Dipole orientation: 16 1.04547329 -2.93898881 -2.67142827 16 -0.86033289 -1.77664369 -5.85160950 16 0.89402539 1.65002260 -6.22750828 16 -0.03899763 3.03612076 -2.71934945 7 0.94379101 2.86026428 2.96223953 7 -3.24584872 -0.50835547 2.04045697 7 1.85091752 -2.35773857 3.00692007 6 2.49383458 5.12756981 2.35080382 6 -1.72472885 3.68170837 3.40963488 6 -3.50818933 1.46162752 3.97629295 6 -5.25215639 -0.39495670 0.14791911 6 -2.86765831 -3.07261251 2.99489331 6 -0.39270067 -3.31535950 4.47086416 6 3.43168691 -4.55303417 2.25527135 6 3.47131040 -0.68860712 4.59534165 6 2.05397989 1.69917684 5.29916986 1 2.51154357 6.42434279 3.99063332 1 4.43553246 4.51325583 1.92726338 1 1.71496107 6.10458134 0.70058414 1 -2.34446500 4.64285326 1.66362931 1 -1.77405558 5.07585792 4.97374958 1 -3.15058685 0.66819632 5.86723196 1 -5.46319220 2.20593077 4.03959620 1 -7.11047346 -0.98855138 0.93107488 1 -5.40831043 1.55537126 -0.56394666 1 -4.74516126 -1.62211046 -1.45783070 1 -2.79059736 -4.32734693 1.32776761 1 -4.44397099 -3.73081519 4.22517380 1 -0.50727528 -2.29838886 6.27847529 1 -0.08457364 -5.31890654 4.95582145 1 2.26320632 -5.93014443 1.23215013 1 4.97353792 -3.90285930 1.02270940 1 4.22490233 -5.46002003 3.96373959 1 5.14660139 -0.21328963 3.44416645 1 4.11186494 -1.70927616 6.31043601 1 0.54561927 1.31677592 6.67007131 1 3.35311108 3.04332280 6.21744142 28 0.86262508 0.13087905 0.16151206 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.640023D+01 0.162678D+02 0.542635D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.640023D+01 0.162678D+02 0.542635D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.348626D+03 0.516610D+02 0.574806D+02 aniso 0.945634D+02 0.140128D+02 0.155914D+02 xx 0.294711D+03 0.436717D+02 0.485913D+02 yx 0.109577D+01 0.162377D+00 0.180669D+00 yy 0.351887D+03 0.521443D+02 0.580184D+02 zx 0.154041D+02 0.228265D+01 0.253979D+01 zy 0.830369D+00 0.123048D+00 0.136909D+00 zz 0.399279D+03 0.591670D+02 0.658321D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-6-18\Freq\RMN15L\def2TZVPP\C9H21N3Ni1S4\RZEPA\27-Feb-2026 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP F req\\WIQLUD\\0,1\S,-1.3998591253,-1.5043271546,-0.7075951644\S,-3.1451 748298,-0.8700315158,0.175041566\S,-3.2232229852,0.9695201572,-0.71910 43534\S,-1.3969602796,1.6425276839,-0.0558020166\N,1.6392263749,1.4838 714164,-0.3296241309\N,0.9272941381,-0.3379652237,1.7928776751\N,1.636 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A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 1 days 10 hours 20 minutes 1.5 seconds. Elapsed time: 0 days 2 hours 10 minutes 4.1 seconds. File lengths (MBytes): RWF= 2760 Int= 0 D2E= 0 Chk= 72 Scr= 16 Normal termination of Gaussian 16 at Fri Feb 27 02:11:26 2026.