Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\Exercise 3\DA_endo_TS_freq_1_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51551 -1.1709 -0.23142 C -1.42793 -1.40193 0.54135 C -0.48971 -0.33525 0.88083 C -0.76272 0.99857 0.35267 C -1.9357 1.17374 -0.49822 C -2.77834 0.14913 -0.76713 H -3.21955 -1.96613 -0.47695 H -1.21519 -2.39383 0.93897 H -2.10977 2.17198 -0.90088 H -3.66117 0.27931 -1.38923 O 1.76701 1.13233 -0.44932 S 2.06537 -0.2795 -0.28945 O 1.81708 -1.38216 -1.1587 C 0.12949 2.02179 0.52486 H 0.0581 2.94957 -0.02979 H 0.8869 2.04179 1.30085 C 0.67829 -0.62078 1.54634 H 1.24497 0.1292 2.08565 H 0.90982 -1.62734 1.87111 Add virtual bond connecting atoms C14 and O11 Dist= 3.97D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1028 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1598 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4259 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8148 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6008 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3606 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0386 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.448 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5877 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0786 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.0339 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5009 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6838 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9639 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3495 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2218 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8903 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.3565 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 113.828 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.4736 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 97.6515 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.2075 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.9966 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 100.1597 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3644 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7934 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.3433 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4751 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8377 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2534 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4672 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4418 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0962 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.482 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8028 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2246 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1617 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.102 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9256 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9853 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1783 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -174.0758 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.6766 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.2209 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.3508 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -2.7029 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 26.997 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -175.3551 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9515 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6603 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.8884 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -5.7234 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 59.3427 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.4983 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -21.5454 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -113.3834 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -6.2277 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.7285 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3259 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.1132 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3126 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2483 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 102.1007 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 134.3513 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -39.9768 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -164.7561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515508 -1.170902 -0.231421 2 6 0 -1.427927 -1.401932 0.541350 3 6 0 -0.489708 -0.335248 0.880831 4 6 0 -0.762720 0.998567 0.352671 5 6 0 -1.935704 1.173739 -0.498219 6 6 0 -2.778343 0.149127 -0.767127 7 1 0 -3.219551 -1.966129 -0.476945 8 1 0 -1.215186 -2.393832 0.938973 9 1 0 -2.109773 2.171977 -0.900878 10 1 0 -3.661170 0.279312 -1.389231 11 8 0 1.767009 1.132325 -0.449323 12 16 0 2.065372 -0.279503 -0.289453 13 8 0 1.817081 -1.382160 -1.158701 14 6 0 0.129491 2.021793 0.524863 15 1 0 0.058095 2.949565 -0.029788 16 1 0 0.886902 2.041790 1.300845 17 6 0 0.678291 -0.620782 1.546337 18 1 0 1.244966 0.129204 2.085646 19 1 0 0.909823 -1.627341 1.871109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457496 1.460588 0.000000 4 C 2.849566 2.498098 1.460326 0.000000 5 C 2.429958 2.823583 2.503942 1.459654 0.000000 6 C 1.448634 2.437523 2.861509 2.457281 1.353581 7 H 1.090112 2.136623 3.457654 3.938744 3.392269 8 H 2.134530 1.089600 2.183453 3.472297 3.913084 9 H 3.433312 3.913791 3.476388 2.182390 1.090373 10 H 2.180868 3.397219 3.948295 3.457248 2.138021 11 O 4.867472 4.196607 3.002641 2.657182 3.703267 12 S 4.667164 3.762076 2.810891 3.169210 4.261937 13 O 4.435742 3.663419 3.252229 3.821973 4.588273 14 C 4.214414 3.761345 2.462877 1.368460 2.455794 15 H 4.862339 4.633572 3.452436 2.150908 2.710760 16 H 4.923984 4.218351 2.778808 2.169931 3.457925 17 C 3.696405 2.460965 1.374281 2.474599 3.772729 18 H 4.604372 3.445807 2.162496 2.791021 4.228957 19 H 4.044980 2.698915 2.146821 3.463877 4.642929 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438150 2.491030 0.000000 9 H 2.134666 4.305258 5.003194 0.000000 10 H 1.087817 2.463595 4.306863 2.495496 0.000000 11 O 4.661320 5.870857 4.822306 4.039086 5.574602 12 S 4.886049 5.550700 4.091635 4.880106 5.857907 13 O 4.859639 5.116002 3.823396 5.302692 5.729299 14 C 3.692102 5.303133 4.634370 2.658871 4.590110 15 H 4.053579 5.925113 5.577780 2.462335 4.776114 16 H 4.614402 6.007238 4.921836 3.720832 5.570260 17 C 4.230035 4.593125 2.664180 4.643454 5.315887 18 H 4.932112 5.557806 3.705795 4.934219 6.013940 19 H 4.870184 4.762338 2.443778 5.588979 5.929513 11 12 13 14 15 11 O 0.000000 12 S 1.451839 0.000000 13 O 2.613113 1.425866 0.000000 14 C 2.102774 3.115559 4.155628 0.000000 15 H 2.529577 3.810967 4.809607 1.083280 0.000000 16 H 2.159815 3.050613 4.317179 1.084536 1.811508 17 C 2.870775 2.326067 3.032123 2.885792 3.951733 18 H 2.775761 2.545821 3.624545 2.694851 3.719968 19 H 3.706067 2.796424 3.172220 3.967049 5.028610 16 17 18 19 16 H 0.000000 17 C 2.681991 0.000000 18 H 2.098120 1.083722 0.000000 19 H 3.713253 1.082703 1.801054 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 6 0 -2.515508 -1.170902 -0.231421 2 6 0 -1.427927 -1.401932 0.541350 3 6 0 -0.489708 -0.335248 0.880831 4 6 0 -0.762720 0.998567 0.352671 5 6 0 -1.935704 1.173739 -0.498219 6 6 0 -2.778343 0.149127 -0.767127 7 1 0 -3.219551 -1.966129 -0.476945 8 1 0 -1.215186 -2.393832 0.938973 9 1 0 -2.109773 2.171977 -0.900878 10 1 0 -3.661170 0.279312 -1.389231 11 8 0 1.767009 1.132325 -0.449323 12 16 0 2.065372 -0.279503 -0.289453 13 8 0 1.817081 -1.382160 -1.158701 14 6 0 0.129491 2.021793 0.524863 15 1 0 0.058095 2.949565 -0.029788 16 1 0 0.886902 2.041790 1.300845 17 6 0 0.678291 -0.620782 1.546337 18 1 0 1.244966 0.129204 2.085646 19 1 0 0.909823 -1.627341 1.871109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573909 0.8108122 0.6889301 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753621250173 -2.212684258176 -0.437322332873 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.698390979370 -2.649267529078 1.023003220563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.925414171251 -0.633526762809 1.664529337882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.441332275498 1.887018259569 0.666451583537 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.657950819135 2.218045195766 -0.941497485674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.250307609568 0.281809001209 -1.449659960616 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.084069590729 -3.715445603661 -0.901295451923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.296368608418 -4.523686849464 1.774401794700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.986893701994 4.104441605985 -1.702412720616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.918608881148 0.527822869906 -2.625266146789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 3.339162705541 2.139784614182 -0.849097436681 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S12 Shell 12 SPD 6 bf 33 - 41 3.902987268286 -0.528183609328 -0.546986919816 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O13 Shell 13 SP 6 bf 42 - 45 3.433785436788 -2.611903393812 -2.189627581375 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.244702018996 3.820635300889 0.991847305811 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 0.109782997588 5.573870284304 -0.056291183521 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.676001376134 3.858424264109 2.458240769859 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.281784103604 -1.173107655206 2.922153417674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.352644551292 0.244160570397 3.941299728674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.719316320443 -3.075228468251 3.535883553303 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0640185217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540823471101E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08155 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02266 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08155 -1.01589 -0.98976 1 1 C 1S 0.01744 0.28012 -0.16945 0.37493 -0.15797 2 1PX 0.00948 0.07612 -0.03875 0.01536 -0.08768 3 1PY 0.00541 0.07246 -0.03903 0.06649 0.07889 4 1PZ 0.00376 0.03009 -0.01488 -0.00703 -0.07870 5 2 C 1S 0.03678 0.30292 -0.16242 0.15001 -0.36707 6 1PX 0.01453 -0.00722 0.01902 -0.15421 -0.04002 7 1PY 0.01570 0.10458 -0.04560 -0.00650 -0.01962 8 1PZ 0.00064 -0.03299 0.02464 -0.09606 -0.01962 9 3 C 1S 0.09722 0.38042 -0.12693 -0.27198 -0.30997 10 1PX 0.03424 -0.03683 0.04714 -0.15042 -0.04022 11 1PY 0.00677 0.03572 0.01150 -0.08260 0.18564 12 1PZ -0.00917 -0.04392 0.02571 -0.06013 -0.06057 13 4 C 1S 0.06816 0.38378 -0.10982 -0.27889 0.29207 14 1PX 0.02353 -0.01058 0.04870 -0.16613 -0.03747 15 1PY -0.01771 -0.05939 0.03626 -0.04584 0.19156 16 1PZ 0.00481 -0.00589 0.01388 -0.08308 -0.08856 17 5 C 1S 0.02354 0.30719 -0.15156 0.14488 0.38240 18 1PX 0.01036 0.03228 0.00477 -0.13180 0.03105 19 1PY -0.00767 -0.09032 0.05332 -0.10975 0.01348 20 1PZ 0.00674 0.04645 -0.01384 -0.05441 0.01745 21 6 C 1S 0.01505 0.27687 -0.16411 0.36626 0.17674 22 1PX 0.00850 0.09256 -0.04632 0.03900 0.04929 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 24 1PZ 0.00494 0.06169 -0.03274 0.03948 -0.00468 25 7 H 1S 0.00366 0.08042 -0.05202 0.14334 -0.06411 26 8 H 1S 0.01326 0.09187 -0.05036 0.03754 -0.16769 27 9 H 1S 0.00664 0.09596 -0.04543 0.03481 0.17745 28 10 H 1S 0.00299 0.07870 -0.04977 0.13847 0.07087 29 11 O 1S 0.39507 0.16944 0.59365 0.15445 0.03061 30 1PX 0.02488 -0.01490 0.04290 0.05875 -0.02200 31 1PY -0.23574 -0.03179 -0.17857 -0.06509 0.01469 32 1PZ 0.00750 0.03346 0.04030 -0.03087 0.00266 33 12 S 1S 0.62511 -0.05895 0.05849 0.03921 -0.00588 34 1PX -0.12196 -0.02342 -0.01404 0.03443 0.01737 35 1PY 0.01070 0.16741 0.42116 0.08141 -0.00056 36 1PZ -0.18348 0.09979 0.09822 -0.05425 -0.04739 37 1D 0 -0.02559 -0.00853 -0.03370 -0.01124 -0.00118 38 1D+1 0.01121 -0.00765 -0.00700 0.00485 0.00459 39 1D-1 0.04961 -0.02978 -0.05369 -0.00611 0.00756 40 1D+2 -0.08190 0.00794 -0.02461 -0.01970 -0.00525 41 1D-2 -0.00390 -0.01391 -0.03385 -0.00481 -0.00161 42 13 O 1S 0.47513 -0.28206 -0.47878 -0.02377 0.05899 43 1PX 0.02953 -0.02665 -0.03266 0.00838 0.00904 44 1PY 0.22485 -0.07532 -0.09052 0.00981 0.01409 45 1PZ 0.14904 -0.05983 -0.10112 -0.01354 -0.00149 46 14 C 1S 0.04406 0.20570 -0.00367 -0.33846 0.31399 47 1PX 0.00053 -0.05321 0.03966 0.04411 -0.08910 48 1PY -0.02948 -0.08543 0.00447 0.08565 -0.03168 49 1PZ -0.00117 -0.00996 0.00107 -0.01456 -0.04006 50 15 H 1S 0.01078 0.06885 -0.00176 -0.11759 0.14626 51 16 H 1S 0.02621 0.08193 0.01763 -0.15045 0.09583 52 17 C 1S 0.09882 0.18261 -0.02677 -0.30869 -0.30687 53 1PX 0.00115 -0.08343 0.03501 0.07195 0.09604 54 1PY 0.01571 0.03646 0.01514 -0.05436 0.02751 55 1PZ -0.04584 -0.04853 0.01273 0.04140 0.04129 56 18 H 1S 0.04544 0.07305 0.00798 -0.13946 -0.09544 57 19 H 1S 0.03500 0.05693 -0.01695 -0.10552 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71336 1 1 C 1S 0.30190 0.27567 0.10347 -0.14668 0.19187 2 1PX 0.08461 -0.16800 -0.14112 0.00148 -0.04888 3 1PY -0.14294 0.05064 0.14542 0.10891 -0.12684 4 1PZ 0.09582 -0.12553 -0.13066 -0.02703 0.00518 5 2 C 1S 0.28025 -0.19862 -0.29884 0.04891 -0.12707 6 1PX -0.16265 -0.12116 -0.01989 0.15533 -0.18489 7 1PY -0.05310 -0.07508 0.18802 0.06586 -0.06201 8 1PZ -0.08806 -0.06447 -0.06076 0.09164 -0.09879 9 3 C 1S -0.13619 -0.18338 0.20358 0.16176 -0.13091 10 1PX -0.14824 0.22229 -0.01400 -0.04675 0.09434 11 1PY 0.01980 -0.00035 0.30600 -0.09991 0.13132 12 1PZ -0.08518 0.12752 -0.08083 0.02864 0.05404 13 4 C 1S 0.10885 -0.19994 0.21733 -0.14596 0.16050 14 1PX 0.13707 0.17437 0.10161 0.08218 -0.11981 15 1PY 0.14115 0.14445 -0.25720 -0.06335 0.03450 16 1PZ 0.04171 0.06553 0.14589 0.06733 -0.08918 17 5 C 1S -0.30084 -0.17141 -0.28632 -0.07352 0.10648 18 1PX 0.13933 -0.14439 0.05283 -0.15097 0.18573 19 1PY 0.06895 -0.04313 -0.17302 -0.07634 0.08889 20 1PZ 0.07020 -0.08820 0.08589 -0.08114 0.10142 21 6 C 1S -0.26364 0.30223 0.10910 0.16767 -0.18836 22 1PX -0.03379 -0.11955 -0.06543 -0.05360 0.07106 23 1PY -0.20569 -0.15398 -0.22697 0.06312 -0.09173 24 1PZ 0.03402 -0.03771 0.02122 -0.05285 0.07417 25 7 H 1S 0.15053 0.18168 0.05574 -0.11076 0.16357 26 8 H 1S 0.11609 -0.07447 -0.25268 0.02453 -0.06670 27 9 H 1S -0.12569 -0.06555 -0.24986 -0.04257 0.05752 28 10 H 1S -0.12725 0.19354 0.05819 0.12446 -0.15394 29 11 O 1S 0.05728 -0.05195 -0.03162 0.41810 0.29717 30 1PX -0.03523 -0.04908 0.00432 -0.07438 -0.01833 31 1PY 0.03718 0.03397 -0.03251 0.25311 0.15711 32 1PZ 0.00899 0.05786 -0.01113 -0.02187 -0.04162 33 12 S 1S -0.04023 0.03296 -0.00686 -0.41642 -0.31004 34 1PX 0.01673 -0.03052 -0.00520 -0.01564 -0.02091 35 1PY 0.00273 -0.03433 0.01492 -0.00279 -0.00062 36 1PZ -0.05377 0.07897 -0.02594 -0.08775 -0.00341 37 1D 0 -0.00179 0.00709 -0.00204 -0.00191 0.00133 38 1D+1 0.00519 -0.00551 0.00103 0.00488 -0.00107 39 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 40 1D+2 -0.00409 0.01051 0.00029 -0.00766 -0.00642 41 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 42 13 O 1S 0.06570 -0.01845 -0.00137 0.40040 0.31353 43 1PX 0.00669 -0.00848 -0.00029 -0.03160 -0.03581 44 1PY 0.00565 -0.00714 0.00761 -0.14198 -0.15210 45 1PZ -0.01139 0.02218 -0.01045 -0.13650 -0.11181 46 14 C 1S 0.36730 0.27445 -0.15001 0.12069 -0.20914 47 1PX -0.01726 0.09135 -0.02572 0.14433 -0.10429 48 1PY -0.00271 0.05760 -0.17514 0.07424 -0.11821 49 1PZ -0.00292 0.05002 0.04925 0.02343 -0.07163 50 15 H 1S 0.16777 0.13580 -0.17391 0.08557 -0.13452 51 16 H 1S 0.15465 0.19283 -0.06938 0.12469 -0.16435 52 17 C 1S -0.33198 0.31792 -0.16509 -0.09025 0.23979 53 1PX 0.02961 0.09548 -0.07808 -0.16666 0.10621 54 1PY 0.00325 0.02337 0.14304 -0.01673 0.00499 55 1PZ 0.01045 0.05887 -0.08024 -0.02334 0.13811 56 18 H 1S -0.13515 0.20958 -0.07437 -0.10492 0.18005 57 19 H 1S -0.14839 0.15593 -0.17931 -0.06041 0.15029 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.03725 -0.02565 0.18476 0.01429 -0.02109 2 1PX 0.25915 0.12183 -0.10278 -0.04045 -0.13819 3 1PY 0.22775 -0.24830 -0.12715 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1PX 1.06236 23 1PY 0.98570 24 1PZ 1.05510 25 7 H 1S 0.85745 26 8 H 1S 0.83822 27 9 H 1S 0.85649 28 10 H 1S 0.84640 29 11 O 1S 1.88459 30 1PX 1.62489 31 1PY 1.42175 32 1PZ 1.71417 33 12 S 1S 1.87480 34 1PX 0.83041 35 1PY 0.77143 36 1PZ 0.85480 37 1D 0 0.07088 38 1D+1 0.01593 39 1D-1 0.12716 40 1D+2 0.18494 41 1D-2 0.07815 42 13 O 1S 1.87481 43 1PX 1.64449 44 1PY 1.47307 45 1PZ 1.62950 46 14 C 1S 1.13724 47 1PX 0.94310 48 1PY 1.02695 49 1PZ 0.99418 50 15 H 1S 0.85258 51 16 H 1S 0.84888 52 17 C 1S 1.12811 53 1PX 1.09155 54 1PY 1.17042 55 1PZ 1.13953 56 18 H 1S 0.82669 57 19 H 1S 0.82641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808457 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141941 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079270 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209063 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857454 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856486 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645407 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808509 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621862 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101468 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852582 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848877 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529600 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826688 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826405 Mulliken charges: 1 1 C -0.058298 2 C -0.243017 3 C 0.191543 4 C -0.141941 5 C -0.079270 6 C -0.209063 7 H 0.142546 8 H 0.161782 9 H 0.143514 10 H 0.153602 11 O -0.645407 12 S 1.191491 13 O -0.621862 14 C -0.101468 15 H 0.147418 16 H 0.151123 17 C -0.529600 18 H 0.173312 19 H 0.173595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081235 3 C 0.191543 4 C -0.141941 5 C 0.064244 6 C -0.055460 11 O -0.645407 12 S 1.191491 13 O -0.621862 14 C 0.197073 17 C -0.182694 APT charges: 1 1 C -0.058298 2 C -0.243017 3 C 0.191543 4 C -0.141941 5 C -0.079270 6 C -0.209063 7 H 0.142546 8 H 0.161782 9 H 0.143514 10 H 0.153602 11 O -0.645407 12 S 1.191491 13 O -0.621862 14 C -0.101468 15 H 0.147418 16 H 0.151123 17 C -0.529600 18 H 0.173312 19 H 0.173595 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081235 3 C 0.191543 4 C -0.141941 5 C 0.064244 6 C -0.055460 11 O -0.645407 12 S 1.191491 13 O -0.621862 14 C 0.197073 17 C -0.182694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4329 Y= 1.3979 Z= 2.4953 Tot= 2.8928 N-N= 3.410640185217D+02 E-N=-6.107081657678D+02 KE=-3.438855890593D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910236 2 O -1.097432 -1.073290 3 O -1.081547 -0.901523 4 O -1.015894 -1.014811 5 O -0.989762 -1.004421 6 O -0.902930 -0.910537 7 O -0.846318 -0.860951 8 O -0.773030 -0.778208 9 O -0.746395 -0.663207 10 O -0.713359 -0.678558 11 O -0.632999 -0.623529 12 O -0.610602 -0.581181 13 O -0.591267 -0.608798 14 O -0.564102 -0.457037 15 O -0.542233 -0.411845 16 O -0.534580 -0.438501 17 O -0.527139 -0.524061 18 O -0.517160 -0.439441 19 O -0.510293 -0.510909 20 O -0.496217 -0.483938 21 O -0.478657 -0.444130 22 O -0.454121 -0.442658 23 O -0.439614 -0.332784 24 O -0.433486 -0.429649 25 O -0.424435 -0.287695 26 O -0.399856 -0.381540 27 O -0.378269 -0.372096 28 O -0.341877 -0.293095 29 O -0.310618 -0.335654 30 V -0.035457 -0.293185 31 V -0.008146 -0.172439 32 V 0.022663 -0.138746 33 V 0.031841 -0.272290 34 V 0.045123 -0.197355 35 V 0.093212 -0.224234 36 V 0.104191 -0.046707 37 V 0.140928 -0.216703 38 V 0.143113 -0.210923 39 V 0.158664 -0.229716 40 V 0.169289 -0.198195 41 V 0.181692 -0.213884 42 V 0.187313 -0.207645 43 V 0.193707 -0.211952 44 V 0.206817 -0.223416 45 V 0.208168 -0.236797 46 V 0.212829 -0.253359 47 V 0.214352 -0.248281 48 V 0.214707 -0.242281 49 V 0.223197 -0.221083 50 V 0.224981 -0.220830 51 V 0.226762 -0.233534 52 V 0.233133 -0.242229 53 V 0.284564 -0.064567 54 V 0.294003 -0.120919 55 V 0.300042 -0.096029 56 V 0.305196 -0.103164 57 V 0.335972 -0.038832 Total kinetic energy from orbitals=-3.438855890593D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.466 5.270 124.274 19.026 1.579 50.916 Calling FoFJK, ICntrl= 100147 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 6 -0.000000729 0.000000188 0.000001833 2 6 -0.000003932 0.000000469 0.000003448 3 6 -0.000002747 -0.000001570 0.000002988 4 6 0.000013663 -0.000003211 -0.000021334 5 6 -0.000004453 0.000002772 0.000005338 6 6 0.000000418 0.000000876 0.000000890 7 1 0.000000856 -0.000000556 -0.000001246 8 1 0.000002415 -0.000000997 -0.000003475 9 1 0.000001178 -0.000000801 -0.000001715 10 1 -0.000001701 0.000000669 0.000002183 11 8 -0.000002600 -0.000009436 0.000010999 12 16 -0.000001778 -0.000001128 0.000005262 13 8 -0.000000625 -0.000000801 -0.000002993 14 6 -0.000007456 -0.000000555 0.000007887 15 1 0.000001618 -0.000002015 -0.000003612 16 1 -0.000002740 0.000001831 0.000004531 17 6 -0.000000057 0.000017060 -0.000007338 18 1 0.000003439 -0.000004897 -0.000001372 19 1 0.000005231 0.000002102 -0.000002275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021334 RMS 0.000005368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034094 RMS 0.000008968 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03916 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03059 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08135 0.08680 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19681 0.24027 0.26148 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28417 Eigenvalues --- 0.31177 0.40347 0.41841 0.44149 0.46889 Eigenvalues --- 0.49350 0.60786 0.64172 0.67697 0.70872 Eigenvalues --- 0.89948 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.70894 0.30529 -0.29617 -0.25692 0.23900 R15 R13 A21 R7 D18 1 -0.17504 0.14848 -0.13245 0.12590 -0.11690 RFO step: Lambda0=5.166765772D-09 Lambda=-3.87303999D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022552 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 -0.00002 0.00000 0.00002 0.00002 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58601 -0.00002 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R14 3.97367 -0.00001 0.00000 0.00046 0.00046 3.97413 R15 4.08146 0.00000 0.00000 0.00007 0.00007 4.08153 R16 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 -0.00001 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10221 0.00002 0.00000 0.00003 0.00003 2.10224 A9 2.12211 -0.00002 0.00000 -0.00003 -0.00003 2.12208 A10 2.06086 0.00001 0.00000 0.00001 0.00001 2.06087 A11 2.11244 -0.00003 0.00000 0.00000 0.00000 2.11244 A12 2.10314 0.00003 0.00000 0.00004 0.00004 2.10318 A13 2.12378 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11807 -0.00001 0.00000 0.00010 0.00010 2.11817 A20 1.98667 0.00000 0.00000 0.00030 0.00030 1.98698 A21 2.27719 0.00000 0.00000 -0.00004 -0.00004 2.27715 A22 1.70434 -0.00003 0.00000 -0.00006 -0.00006 1.70428 A23 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A24 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A25 1.74812 0.00002 0.00000 0.00007 0.00007 1.74819 A26 1.97858 0.00000 0.00000 0.00001 0.00001 1.97860 A27 2.14315 0.00001 0.00000 0.00004 0.00004 2.14319 A28 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A29 1.96306 -0.00001 0.00000 -0.00006 -0.00006 1.96300 D1 0.01462 0.00000 0.00000 0.00010 0.00010 0.01472 D2 -3.12856 0.00001 0.00000 0.00016 0.00016 -3.12840 D3 -3.13229 0.00000 0.00000 0.00002 0.00002 -3.13227 D4 0.00771 0.00000 0.00000 0.00008 0.00008 0.00780 D5 -0.00168 0.00000 0.00000 0.00013 0.00013 -0.00155 D6 3.13255 0.00000 0.00000 0.00011 0.00011 3.13267 D7 -3.13815 0.00000 0.00000 0.00021 0.00021 -3.13795 D8 -0.00392 0.00000 0.00000 0.00019 0.00019 -0.00373 D9 -0.00282 0.00000 0.00000 -0.00024 -0.00024 -0.00306 D10 -3.02120 0.00001 0.00000 -0.00025 -0.00025 -3.02145 D11 3.14029 0.00000 0.00000 -0.00030 -0.00030 3.14000 D12 0.12192 0.00000 0.00000 -0.00031 -0.00031 0.12161 D13 -0.02057 0.00000 0.00000 0.00015 0.00015 -0.02041 D14 -3.03820 0.00000 0.00000 -0.00025 -0.00025 -3.03844 D15 2.99632 -0.00001 0.00000 0.00017 0.00017 2.99649 D16 -0.02131 -0.00001 0.00000 -0.00023 -0.00023 -0.02154 D17 -2.79865 -0.00001 0.00000 0.00003 0.00003 -2.79862 D18 -0.04717 0.00000 0.00000 0.00002 0.00002 -0.04716 D19 0.47119 0.00000 0.00000 0.00001 0.00001 0.47120 D20 -3.06052 0.00001 0.00000 0.00000 0.00000 -3.06052 D21 0.03406 0.00000 0.00000 0.00007 0.00007 0.03413 D22 -3.11821 0.00000 0.00000 0.00003 0.00003 -3.11818 D23 3.05238 0.00000 0.00000 0.00046 0.00046 3.05284 D24 -0.09989 0.00000 0.00000 0.00043 0.00043 -0.09946 D25 1.03573 -0.00002 0.00000 -0.00011 -0.00011 1.03562 D26 2.90594 -0.00001 0.00000 -0.00006 -0.00006 2.90588 D27 -0.37604 0.00000 0.00000 0.00014 0.00014 -0.37590 D28 -1.97891 -0.00002 0.00000 -0.00052 -0.00052 -1.97943 D29 -0.10869 -0.00001 0.00000 -0.00047 -0.00047 -0.10917 D30 2.89251 -0.00001 0.00000 -0.00027 -0.00027 2.89224 D31 -0.02314 0.00000 0.00000 -0.00021 -0.00021 -0.02336 D32 3.12611 0.00000 0.00000 -0.00020 -0.00020 3.12592 D33 3.12960 0.00000 0.00000 -0.00018 -0.00018 3.12942 D34 -0.00433 0.00000 0.00000 -0.00016 -0.00016 -0.00449 D35 1.78199 0.00000 0.00000 -0.00044 -0.00044 1.78155 D36 2.34487 0.00000 0.00000 -0.00036 -0.00036 2.34452 D37 -0.69773 0.00000 0.00000 0.00045 0.00045 -0.69728 D38 -2.87554 0.00000 0.00000 0.00044 0.00044 -2.87509 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.678182D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1028 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1598 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8148 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6008 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3606 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0386 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.448 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5877 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0786 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5009 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6838 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9639 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3495 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8903 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3565 -DE/DX = 0.0 ! ! A20 A(12,11,16) 113.828 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4736 -DE/DX = 0.0 ! ! A22 A(4,14,11) 97.6515 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.2075 -DE/DX = 0.0 ! ! A24 A(4,14,16) 123.9966 -DE/DX = 0.0 ! ! A25 A(11,14,15) 100.1597 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3644 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7934 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3433 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4751 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8377 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2534 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4672 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4418 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0962 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.482 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.8028 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2246 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1617 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.102 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9256 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9853 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1783 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0758 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6766 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2209 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3508 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.7029 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.997 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3551 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9515 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6603 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.8884 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.7234 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 59.3427 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.4983 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -21.5454 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -113.3834 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -6.2277 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.7285 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3259 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.1132 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3126 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2483 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 102.1007 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 134.3513 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -39.9768 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -164.7561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515508 -1.170902 -0.231421 2 6 0 -1.427927 -1.401932 0.541350 3 6 0 -0.489708 -0.335248 0.880831 4 6 0 -0.762720 0.998567 0.352671 5 6 0 -1.935704 1.173739 -0.498219 6 6 0 -2.778343 0.149127 -0.767127 7 1 0 -3.219551 -1.966129 -0.476945 8 1 0 -1.215186 -2.393832 0.938973 9 1 0 -2.109773 2.171977 -0.900878 10 1 0 -3.661170 0.279312 -1.389231 11 8 0 1.767009 1.132325 -0.449323 12 16 0 2.065372 -0.279503 -0.289453 13 8 0 1.817081 -1.382160 -1.158701 14 6 0 0.129491 2.021793 0.524863 15 1 0 0.058095 2.949565 -0.029788 16 1 0 0.886902 2.041790 1.300845 17 6 0 0.678291 -0.620782 1.546337 18 1 0 1.244966 0.129204 2.085646 19 1 0 0.909823 -1.627341 1.871109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457496 1.460588 0.000000 4 C 2.849566 2.498098 1.460326 0.000000 5 C 2.429958 2.823583 2.503942 1.459654 0.000000 6 C 1.448634 2.437523 2.861509 2.457281 1.353581 7 H 1.090112 2.136623 3.457654 3.938744 3.392269 8 H 2.134530 1.089600 2.183453 3.472297 3.913084 9 H 3.433312 3.913791 3.476388 2.182390 1.090373 10 H 2.180868 3.397219 3.948295 3.457248 2.138021 11 O 4.867472 4.196607 3.002641 2.657182 3.703267 12 S 4.667164 3.762076 2.810891 3.169210 4.261937 13 O 4.435742 3.663419 3.252229 3.821973 4.588273 14 C 4.214414 3.761345 2.462877 1.368460 2.455794 15 H 4.862339 4.633572 3.452436 2.150908 2.710760 16 H 4.923984 4.218351 2.778808 2.169931 3.457925 17 C 3.696405 2.460965 1.374281 2.474599 3.772729 18 H 4.604372 3.445807 2.162496 2.791021 4.228957 19 H 4.044980 2.698915 2.146821 3.463877 4.642929 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438150 2.491030 0.000000 9 H 2.134666 4.305258 5.003194 0.000000 10 H 1.087817 2.463595 4.306863 2.495496 0.000000 11 O 4.661320 5.870857 4.822306 4.039086 5.574602 12 S 4.886049 5.550700 4.091635 4.880106 5.857907 13 O 4.859639 5.116002 3.823396 5.302692 5.729299 14 C 3.692102 5.303133 4.634370 2.658871 4.590110 15 H 4.053579 5.925113 5.577780 2.462335 4.776114 16 H 4.614402 6.007238 4.921836 3.720832 5.570260 17 C 4.230035 4.593125 2.664180 4.643454 5.315887 18 H 4.932112 5.557806 3.705795 4.934219 6.013940 19 H 4.870184 4.762338 2.443778 5.588979 5.929513 11 12 13 14 15 11 O 0.000000 12 S 1.451839 0.000000 13 O 2.613113 1.425866 0.000000 14 C 2.102774 3.115559 4.155628 0.000000 15 H 2.529577 3.810967 4.809607 1.083280 0.000000 16 H 2.159815 3.050613 4.317179 1.084536 1.811508 17 C 2.870775 2.326067 3.032123 2.885792 3.951733 18 H 2.775761 2.545821 3.624545 2.694851 3.719968 19 H 3.706067 2.796424 3.172220 3.967049 5.028610 16 17 18 19 16 H 0.000000 17 C 2.681991 0.000000 18 H 2.098120 1.083722 0.000000 19 H 3.713253 1.082703 1.801054 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 6 0 -2.515508 -1.170902 -0.231421 2 6 0 -1.427927 -1.401932 0.541350 3 6 0 -0.489708 -0.335248 0.880831 4 6 0 -0.762720 0.998567 0.352671 5 6 0 -1.935704 1.173739 -0.498219 6 6 0 -2.778343 0.149127 -0.767127 7 1 0 -3.219551 -1.966129 -0.476945 8 1 0 -1.215186 -2.393832 0.938973 9 1 0 -2.109773 2.171977 -0.900878 10 1 0 -3.661170 0.279312 -1.389231 11 8 0 1.767009 1.132325 -0.449323 12 16 0 2.065372 -0.279503 -0.289453 13 8 0 1.817081 -1.382160 -1.158701 14 6 0 0.129491 2.021793 0.524863 15 1 0 0.058095 2.949565 -0.029788 16 1 0 0.886902 2.041790 1.300845 17 6 0 0.678291 -0.620782 1.546337 18 1 0 1.244966 0.129204 2.085646 19 1 0 0.909823 -1.627341 1.871109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573909 0.8108122 0.6889301 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H8O2S1|ZWL115|23-Jan-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,-2.515508,-1.170902,- 0.231421|C,-1.427927,-1.401932,0.54135|C,-0.489708,-0.335248,0.880831| C,-0.76272,0.998567,0.352671|C,-1.935704,1.173739,-0.498219|C,-2.77834 3,0.149127,-0.767127|H,-3.219551,-1.966129,-0.476945|H,-1.215186,-2.39 3832,0.938973|H,-2.109773,2.171977,-0.900878|H,-3.66117,0.279312,-1.38 9231|O,1.767009,1.132325,-0.449323|S,2.065372,-0.279503,-0.289453|O,1. 817081,-1.38216,-1.158701|C,0.129491,2.021793,0.524863|H,0.058095,2.94 9565,-0.029788|H,0.886902,2.04179,1.300845|C,0.678291,-0.620782,1.5463 37|H,1.244966,0.129204,2.085646|H,0.909823,-1.627341,1.871109||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=9.820e-009|RMSF=5.368e- 006|Dipole=-0.1703265,0.5499924,0.9817265|Polar=0.,0.,0.,0.,0.,0.|PG=C 01 [X(C8H8O2S1)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 13:17:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\DA_endo_TS_freq_1_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.515508,-1.170902,-0.231421 C,0,-1.427927,-1.401932,0.54135 C,0,-0.489708,-0.335248,0.880831 C,0,-0.76272,0.998567,0.352671 C,0,-1.935704,1.173739,-0.498219 C,0,-2.778343,0.149127,-0.767127 H,0,-3.219551,-1.966129,-0.476945 H,0,-1.215186,-2.393832,0.938973 H,0,-2.109773,2.171977,-0.900878 H,0,-3.66117,0.279312,-1.389231 O,0,1.767009,1.132325,-0.449323 S,0,2.065372,-0.279503,-0.289453 O,0,1.817081,-1.38216,-1.158701 C,0,0.129491,2.021793,0.524863 H,0,0.058095,2.949565,-0.029788 H,0,0.886902,2.04179,1.300845 C,0,0.678291,-0.620782,1.546337 H,0,1.244966,0.129204,2.085646 H,0,0.909823,-1.627341,1.871109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1028 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1598 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4259 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8148 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6008 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3606 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0386 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.448 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5877 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0786 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.0339 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5009 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6838 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9639 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3495 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2218 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8903 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.3565 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 113.828 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.4736 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 97.6515 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.2075 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.9966 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 100.1597 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3644 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7934 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.3433 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4751 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8377 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2534 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4672 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4418 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0962 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.482 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8028 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2246 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1617 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.102 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9256 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9853 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1783 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -174.0758 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.6766 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.2209 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.3508 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -2.7029 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 26.997 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -175.3551 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9515 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6603 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.8884 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -5.7234 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 59.3427 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.4983 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -21.5454 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -113.3834 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -6.2277 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.7285 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3259 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.1132 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3126 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2483 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 102.1007 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 134.3513 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -39.9768 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -164.7561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515508 -1.170902 -0.231421 2 6 0 -1.427927 -1.401932 0.541350 3 6 0 -0.489708 -0.335248 0.880831 4 6 0 -0.762720 0.998567 0.352671 5 6 0 -1.935704 1.173739 -0.498219 6 6 0 -2.778343 0.149127 -0.767127 7 1 0 -3.219551 -1.966129 -0.476945 8 1 0 -1.215186 -2.393832 0.938973 9 1 0 -2.109773 2.171977 -0.900878 10 1 0 -3.661170 0.279312 -1.389231 11 8 0 1.767009 1.132325 -0.449323 12 16 0 2.065372 -0.279503 -0.289453 13 8 0 1.817081 -1.382160 -1.158701 14 6 0 0.129491 2.021793 0.524863 15 1 0 0.058095 2.949565 -0.029788 16 1 0 0.886902 2.041790 1.300845 17 6 0 0.678291 -0.620782 1.546337 18 1 0 1.244966 0.129204 2.085646 19 1 0 0.909823 -1.627341 1.871109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457496 1.460588 0.000000 4 C 2.849566 2.498098 1.460326 0.000000 5 C 2.429958 2.823583 2.503942 1.459654 0.000000 6 C 1.448634 2.437523 2.861509 2.457281 1.353581 7 H 1.090112 2.136623 3.457654 3.938744 3.392269 8 H 2.134530 1.089600 2.183453 3.472297 3.913084 9 H 3.433312 3.913791 3.476388 2.182390 1.090373 10 H 2.180868 3.397219 3.948295 3.457248 2.138021 11 O 4.867472 4.196607 3.002641 2.657182 3.703267 12 S 4.667164 3.762076 2.810891 3.169210 4.261937 13 O 4.435742 3.663419 3.252229 3.821973 4.588273 14 C 4.214414 3.761345 2.462877 1.368460 2.455794 15 H 4.862339 4.633572 3.452436 2.150908 2.710760 16 H 4.923984 4.218351 2.778808 2.169931 3.457925 17 C 3.696405 2.460965 1.374281 2.474599 3.772729 18 H 4.604372 3.445807 2.162496 2.791021 4.228957 19 H 4.044980 2.698915 2.146821 3.463877 4.642929 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438150 2.491030 0.000000 9 H 2.134666 4.305258 5.003194 0.000000 10 H 1.087817 2.463595 4.306863 2.495496 0.000000 11 O 4.661320 5.870857 4.822306 4.039086 5.574602 12 S 4.886049 5.550700 4.091635 4.880106 5.857907 13 O 4.859639 5.116002 3.823396 5.302692 5.729299 14 C 3.692102 5.303133 4.634370 2.658871 4.590110 15 H 4.053579 5.925113 5.577780 2.462335 4.776114 16 H 4.614402 6.007238 4.921836 3.720832 5.570260 17 C 4.230035 4.593125 2.664180 4.643454 5.315887 18 H 4.932112 5.557806 3.705795 4.934219 6.013940 19 H 4.870184 4.762338 2.443778 5.588979 5.929513 11 12 13 14 15 11 O 0.000000 12 S 1.451839 0.000000 13 O 2.613113 1.425866 0.000000 14 C 2.102774 3.115559 4.155628 0.000000 15 H 2.529577 3.810967 4.809607 1.083280 0.000000 16 H 2.159815 3.050613 4.317179 1.084536 1.811508 17 C 2.870775 2.326067 3.032123 2.885792 3.951733 18 H 2.775761 2.545821 3.624545 2.694851 3.719968 19 H 3.706067 2.796424 3.172220 3.967049 5.028610 16 17 18 19 16 H 0.000000 17 C 2.681991 0.000000 18 H 2.098120 1.083722 0.000000 19 H 3.713253 1.082703 1.801054 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 6 0 -2.515508 -1.170902 -0.231421 2 6 0 -1.427927 -1.401932 0.541350 3 6 0 -0.489708 -0.335248 0.880831 4 6 0 -0.762720 0.998567 0.352671 5 6 0 -1.935704 1.173739 -0.498219 6 6 0 -2.778343 0.149127 -0.767127 7 1 0 -3.219551 -1.966129 -0.476945 8 1 0 -1.215186 -2.393832 0.938973 9 1 0 -2.109773 2.171977 -0.900878 10 1 0 -3.661170 0.279312 -1.389231 11 8 0 1.767009 1.132325 -0.449323 12 16 0 2.065372 -0.279503 -0.289453 13 8 0 1.817081 -1.382160 -1.158701 14 6 0 0.129491 2.021793 0.524863 15 1 0 0.058095 2.949565 -0.029788 16 1 0 0.886902 2.041790 1.300845 17 6 0 0.678291 -0.620782 1.546337 18 1 0 1.244966 0.129204 2.085646 19 1 0 0.909823 -1.627341 1.871109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573909 0.8108122 0.6889301 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753621250173 -2.212684258176 -0.437322332873 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.698390979370 -2.649267529078 1.023003220563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.925414171251 -0.633526762809 1.664529337882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.441332275498 1.887018259569 0.666451583537 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.657950819135 2.218045195766 -0.941497485674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.250307609568 0.281809001209 -1.449659960616 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.084069590729 -3.715445603661 -0.901295451923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.296368608418 -4.523686849464 1.774401794700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.986893701994 4.104441605985 -1.702412720616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.918608881148 0.527822869906 -2.625266146789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 3.339162705541 2.139784614182 -0.849097436681 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S12 Shell 12 SPD 6 bf 33 - 41 3.902987268286 -0.528183609328 -0.546986919816 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O13 Shell 13 SP 6 bf 42 - 45 3.433785436788 -2.611903393812 -2.189627581375 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.244702018996 3.820635300889 0.991847305811 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 0.109782997588 5.573870284304 -0.056291183521 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.676001376134 3.858424264109 2.458240769859 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.281784103604 -1.173107655206 2.922153417674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.352644551292 0.244160570397 3.941299728674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.719316320443 -3.075228468251 3.535883553303 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0640185217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_endo_TS_freq_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540823471380E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08155 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02266 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08155 -1.01589 -0.98976 1 1 C 1S 0.01744 0.28012 -0.16945 0.37493 -0.15797 2 1PX 0.00948 0.07612 -0.03875 0.01536 -0.08768 3 1PY 0.00541 0.07246 -0.03903 0.06649 0.07889 4 1PZ 0.00376 0.03009 -0.01488 -0.00703 -0.07870 5 2 C 1S 0.03678 0.30292 -0.16242 0.15001 -0.36707 6 1PX 0.01453 -0.00722 0.01902 -0.15421 -0.04002 7 1PY 0.01570 0.10458 -0.04560 -0.00650 -0.01962 8 1PZ 0.00064 -0.03299 0.02464 -0.09606 -0.01962 9 3 C 1S 0.09722 0.38042 -0.12693 -0.27198 -0.30997 10 1PX 0.03424 -0.03683 0.04714 -0.15042 -0.04022 11 1PY 0.00677 0.03572 0.01150 -0.08260 0.18564 12 1PZ -0.00917 -0.04392 0.02571 -0.06013 -0.06057 13 4 C 1S 0.06816 0.38378 -0.10982 -0.27889 0.29207 14 1PX 0.02353 -0.01058 0.04870 -0.16613 -0.03747 15 1PY -0.01771 -0.05939 0.03626 -0.04584 0.19156 16 1PZ 0.00481 -0.00589 0.01388 -0.08308 -0.08856 17 5 C 1S 0.02354 0.30719 -0.15156 0.14488 0.38240 18 1PX 0.01036 0.03228 0.00477 -0.13180 0.03105 19 1PY -0.00767 -0.09032 0.05332 -0.10975 0.01348 20 1PZ 0.00674 0.04645 -0.01384 -0.05441 0.01745 21 6 C 1S 0.01505 0.27687 -0.16411 0.36626 0.17674 22 1PX 0.00850 0.09256 -0.04632 0.03900 0.04929 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 24 1PZ 0.00494 0.06169 -0.03274 0.03948 -0.00468 25 7 H 1S 0.00366 0.08042 -0.05202 0.14334 -0.06411 26 8 H 1S 0.01326 0.09187 -0.05036 0.03754 -0.16769 27 9 H 1S 0.00664 0.09596 -0.04543 0.03481 0.17745 28 10 H 1S 0.00299 0.07870 -0.04977 0.13847 0.07087 29 11 O 1S 0.39507 0.16944 0.59365 0.15445 0.03061 30 1PX 0.02488 -0.01490 0.04290 0.05875 -0.02200 31 1PY -0.23574 -0.03179 -0.17857 -0.06509 0.01469 32 1PZ 0.00750 0.03346 0.04030 -0.03087 0.00266 33 12 S 1S 0.62511 -0.05895 0.05849 0.03921 -0.00588 34 1PX -0.12196 -0.02342 -0.01404 0.03443 0.01737 35 1PY 0.01070 0.16741 0.42116 0.08141 -0.00056 36 1PZ -0.18348 0.09979 0.09822 -0.05425 -0.04739 37 1D 0 -0.02559 -0.00853 -0.03370 -0.01124 -0.00118 38 1D+1 0.01121 -0.00765 -0.00700 0.00485 0.00459 39 1D-1 0.04961 -0.02978 -0.05369 -0.00611 0.00756 40 1D+2 -0.08190 0.00794 -0.02461 -0.01970 -0.00525 41 1D-2 -0.00390 -0.01391 -0.03385 -0.00481 -0.00161 42 13 O 1S 0.47513 -0.28206 -0.47878 -0.02377 0.05899 43 1PX 0.02953 -0.02665 -0.03266 0.00838 0.00904 44 1PY 0.22485 -0.07532 -0.09052 0.00981 0.01409 45 1PZ 0.14904 -0.05983 -0.10112 -0.01354 -0.00149 46 14 C 1S 0.04406 0.20570 -0.00367 -0.33846 0.31399 47 1PX 0.00053 -0.05321 0.03966 0.04411 -0.08910 48 1PY -0.02948 -0.08543 0.00447 0.08565 -0.03168 49 1PZ -0.00117 -0.00996 0.00107 -0.01456 -0.04006 50 15 H 1S 0.01078 0.06885 -0.00176 -0.11759 0.14626 51 16 H 1S 0.02621 0.08193 0.01763 -0.15045 0.09583 52 17 C 1S 0.09882 0.18261 -0.02677 -0.30869 -0.30687 53 1PX 0.00115 -0.08343 0.03501 0.07195 0.09604 54 1PY 0.01571 0.03646 0.01514 -0.05436 0.02751 55 1PZ -0.04584 -0.04853 0.01273 0.04140 0.04129 56 18 H 1S 0.04544 0.07305 0.00798 -0.13946 -0.09544 57 19 H 1S 0.03500 0.05693 -0.01695 -0.10552 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71336 1 1 C 1S 0.30190 0.27567 0.10347 -0.14668 0.19187 2 1PX 0.08461 -0.16800 -0.14112 0.00148 -0.04888 3 1PY -0.14294 0.05064 0.14542 0.10891 -0.12684 4 1PZ 0.09582 -0.12553 -0.13066 -0.02703 0.00518 5 2 C 1S 0.28025 -0.19862 -0.29884 0.04891 -0.12707 6 1PX -0.16265 -0.12116 -0.01989 0.15533 -0.18489 7 1PY -0.05310 -0.07508 0.18802 0.06586 -0.06201 8 1PZ -0.08806 -0.06447 -0.06076 0.09164 -0.09879 9 3 C 1S -0.13619 -0.18338 0.20358 0.16176 -0.13091 10 1PX -0.14824 0.22229 -0.01400 -0.04675 0.09434 11 1PY 0.01980 -0.00035 0.30600 -0.09991 0.13132 12 1PZ -0.08518 0.12752 -0.08083 0.02864 0.05404 13 4 C 1S 0.10885 -0.19994 0.21733 -0.14596 0.16050 14 1PX 0.13707 0.17437 0.10161 0.08218 -0.11981 15 1PY 0.14115 0.14445 -0.25720 -0.06335 0.03450 16 1PZ 0.04171 0.06553 0.14589 0.06733 -0.08918 17 5 C 1S -0.30084 -0.17141 -0.28632 -0.07352 0.10648 18 1PX 0.13933 -0.14439 0.05283 -0.15097 0.18573 19 1PY 0.06895 -0.04313 -0.17302 -0.07634 0.08889 20 1PZ 0.07020 -0.08820 0.08589 -0.08114 0.10142 21 6 C 1S -0.26364 0.30223 0.10910 0.16767 -0.18836 22 1PX -0.03379 -0.11955 -0.06543 -0.05360 0.07106 23 1PY -0.20569 -0.15398 -0.22697 0.06312 -0.09173 24 1PZ 0.03402 -0.03771 0.02122 -0.05285 0.07417 25 7 H 1S 0.15053 0.18168 0.05574 -0.11076 0.16357 26 8 H 1S 0.11609 -0.07447 -0.25268 0.02453 -0.06670 27 9 H 1S -0.12569 -0.06555 -0.24986 -0.04257 0.05752 28 10 H 1S -0.12725 0.19354 0.05819 0.12446 -0.15394 29 11 O 1S 0.05728 -0.05195 -0.03162 0.41809 0.29717 30 1PX -0.03523 -0.04908 0.00432 -0.07438 -0.01833 31 1PY 0.03718 0.03397 -0.03251 0.25311 0.15711 32 1PZ 0.00899 0.05786 -0.01113 -0.02187 -0.04162 33 12 S 1S -0.04023 0.03296 -0.00686 -0.41642 -0.31004 34 1PX 0.01673 -0.03052 -0.00520 -0.01564 -0.02091 35 1PY 0.00273 -0.03433 0.01492 -0.00279 -0.00062 36 1PZ -0.05377 0.07897 -0.02594 -0.08775 -0.00341 37 1D 0 -0.00179 0.00709 -0.00204 -0.00191 0.00133 38 1D+1 0.00519 -0.00551 0.00103 0.00488 -0.00107 39 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 40 1D+2 -0.00409 0.01051 0.00029 -0.00766 -0.00642 41 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 42 13 O 1S 0.06570 -0.01845 -0.00137 0.40040 0.31353 43 1PX 0.00669 -0.00848 -0.00029 -0.03160 -0.03581 44 1PY 0.00565 -0.00714 0.00761 -0.14198 -0.15210 45 1PZ -0.01139 0.02218 -0.01045 -0.13650 -0.11181 46 14 C 1S 0.36730 0.27445 -0.15001 0.12069 -0.20914 47 1PX -0.01726 0.09135 -0.02572 0.14433 -0.10429 48 1PY -0.00271 0.05760 -0.17514 0.07424 -0.11821 49 1PZ -0.00292 0.05002 0.04925 0.02343 -0.07163 50 15 H 1S 0.16777 0.13580 -0.17391 0.08557 -0.13452 51 16 H 1S 0.15465 0.19283 -0.06938 0.12469 -0.16435 52 17 C 1S -0.33198 0.31792 -0.16509 -0.09025 0.23979 53 1PX 0.02961 0.09548 -0.07808 -0.16666 0.10621 54 1PY 0.00325 0.02337 0.14304 -0.01673 0.00499 55 1PZ 0.01045 0.05887 -0.08024 -0.02334 0.13811 56 18 H 1S -0.13515 0.20958 -0.07437 -0.10492 0.18005 57 19 H 1S -0.14839 0.15593 -0.17931 -0.06041 0.15029 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.03725 -0.02565 0.18476 0.01429 -0.02109 2 1PX 0.25915 0.12183 -0.10278 -0.04045 -0.13819 3 1PY 0.22775 -0.24830 -0.12715 -0.01215 -0.11626 4 1PZ 0.11140 0.14846 -0.04246 0.07611 -0.02685 5 2 C 1S -0.00621 0.07845 -0.18114 -0.00659 -0.00801 6 1PX -0.11175 -0.19915 -0.05134 -0.07875 0.04872 7 1PY 0.22486 -0.20048 0.18747 0.05285 -0.05407 8 1PZ -0.12771 -0.07265 -0.10222 0.08092 0.08926 9 3 C 1S -0.10236 -0.02696 0.20189 0.05863 0.02354 10 1PX -0.15136 0.08172 0.16006 -0.10872 -0.12602 11 1PY 0.05272 0.27297 -0.03032 0.07568 0.08711 12 1PZ -0.09881 -0.01188 0.05990 0.20840 -0.02674 13 4 C 1S -0.09191 -0.02705 -0.21226 -0.01080 0.06879 14 1PX -0.11645 0.17189 -0.10947 -0.11270 -0.09374 15 1PY -0.15453 -0.16602 -0.14000 0.01963 -0.13596 16 1PZ -0.02317 0.17008 -0.05928 0.21459 0.02851 17 5 C 1S -0.00554 0.08366 0.17286 0.01086 0.01845 18 1PX -0.00724 -0.23839 -0.00777 -0.08596 0.03999 19 1PY -0.27422 0.02789 0.20122 0.05545 0.01573 20 1PZ 0.07673 -0.16300 -0.07569 0.05895 0.05473 21 6 C 1S -0.03861 -0.03063 -0.19098 -0.01700 -0.01865 22 1PX 0.30356 0.01605 0.14039 -0.04011 -0.10131 23 1PY 0.00763 0.30612 -0.03166 0.03910 0.03067 24 1PZ 0.20135 -0.07345 0.09192 0.05559 -0.04729 25 7 H 1S -0.25525 0.03186 0.21007 0.02028 0.12012 26 8 H 1S -0.17606 0.10699 -0.24342 -0.02847 0.06252 27 9 H 1S -0.18347 0.11603 0.24062 0.03695 -0.00014 28 10 H 1S -0.25330 0.02634 -0.21265 -0.00538 0.07166 29 11 O 1S 0.01548 -0.02771 0.00330 -0.09496 0.27028 30 1PX -0.02267 -0.07665 -0.04005 0.45801 0.05677 31 1PY 0.06266 -0.00537 0.04544 -0.12521 0.48182 32 1PZ 0.09599 0.13694 0.01601 -0.15940 -0.00982 33 12 S 1S 0.03073 -0.00737 0.01928 -0.00649 0.07336 34 1PX 0.00190 -0.06357 -0.04072 0.39717 0.22157 35 1PY -0.03499 0.00453 -0.02763 0.18223 -0.30996 36 1PZ 0.08733 0.08974 -0.00883 -0.21498 -0.00497 37 1D 0 0.00266 -0.00281 0.00171 0.01162 0.01555 38 1D+1 -0.00336 -0.00290 0.00068 -0.01493 -0.01177 39 1D-1 0.01246 0.01548 0.00858 -0.01637 0.06067 40 1D+2 0.00075 0.00394 0.00908 -0.03259 -0.01041 41 1D-2 0.00188 -0.00698 0.00374 0.00076 0.02734 42 13 O 1S 0.00679 0.05623 -0.05057 0.08534 -0.25813 43 1PX 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0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.42175 32 1PZ 0.00000 1.71417 33 12 S 1S 0.00000 0.00000 1.87480 34 1PX 0.00000 0.00000 0.00000 0.83041 35 1PY 0.00000 0.00000 0.00000 0.00000 0.77143 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.85480 37 1D 0 0.00000 0.07088 38 1D+1 0.00000 0.00000 0.01593 39 1D-1 0.00000 0.00000 0.00000 0.12716 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.18494 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.07815 42 13 O 1S 0.00000 1.87481 43 1PX 0.00000 0.00000 1.64449 44 1PY 0.00000 0.00000 0.00000 1.47307 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62950 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.13724 47 1PX 0.00000 0.94310 48 1PY 0.00000 0.00000 1.02695 49 1PZ 0.00000 0.00000 0.00000 0.99418 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85258 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84888 52 17 C 1S 0.00000 1.12811 53 1PX 0.00000 0.00000 1.09155 54 1PY 0.00000 0.00000 0.00000 1.17042 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.13953 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82669 57 19 H 1S 0.00000 0.82641 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99534 3 1PY 1.00996 4 1PZ 0.94452 5 2 C 1S 1.11259 6 1PX 1.01258 7 1PY 1.06605 8 1PZ 1.05180 9 3 C 1S 1.09041 10 1PX 0.90027 11 1PY 0.93294 12 1PZ 0.88484 13 4 C 1S 1.08720 14 1PX 1.00769 15 1PY 0.98693 16 1PZ 1.06012 17 5 C 1S 1.10926 18 1PX 0.96207 19 1PY 1.04599 20 1PZ 0.96195 21 6 C 1S 1.10591 22 1PX 1.06236 23 1PY 0.98570 24 1PZ 1.05510 25 7 H 1S 0.85745 26 8 H 1S 0.83822 27 9 H 1S 0.85649 28 10 H 1S 0.84640 29 11 O 1S 1.88459 30 1PX 1.62489 31 1PY 1.42175 32 1PZ 1.71417 33 12 S 1S 1.87480 34 1PX 0.83041 35 1PY 0.77143 36 1PZ 0.85480 37 1D 0 0.07088 38 1D+1 0.01593 39 1D-1 0.12716 40 1D+2 0.18494 41 1D-2 0.07815 42 13 O 1S 1.87481 43 1PX 1.64449 44 1PY 1.47307 45 1PZ 1.62950 46 14 C 1S 1.13724 47 1PX 0.94310 48 1PY 1.02695 49 1PZ 0.99418 50 15 H 1S 0.85258 51 16 H 1S 0.84888 52 17 C 1S 1.12811 53 1PX 1.09155 54 1PY 1.17042 55 1PZ 1.13953 56 18 H 1S 0.82669 57 19 H 1S 0.82641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058299 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808457 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141941 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079270 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209063 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857454 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856486 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645407 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808509 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621862 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101468 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852582 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848877 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529600 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826688 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826405 Mulliken charges: 1 1 C -0.058299 2 C -0.243017 3 C 0.191543 4 C -0.141941 5 C -0.079270 6 C -0.209063 7 H 0.142546 8 H 0.161782 9 H 0.143514 10 H 0.153602 11 O -0.645407 12 S 1.191491 13 O -0.621862 14 C -0.101468 15 H 0.147418 16 H 0.151123 17 C -0.529600 18 H 0.173312 19 H 0.173595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084247 2 C -0.081235 3 C 0.191543 4 C -0.141941 5 C 0.064244 6 C -0.055460 11 O -0.645407 12 S 1.191491 13 O -0.621862 14 C 0.197073 17 C -0.182694 APT charges: 1 1 C 0.092191 2 C -0.377279 3 C 0.421765 4 C -0.389375 5 C 0.002308 6 C -0.388859 7 H 0.172859 8 H 0.181019 9 H 0.161261 10 H 0.194626 11 O -0.518880 12 S 1.084070 13 O -0.584834 14 C 0.035502 15 H 0.187662 16 H 0.133625 17 C -0.820220 18 H 0.186392 19 H 0.226157 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265050 2 C -0.196260 3 C 0.421765 4 C -0.389375 5 C 0.163569 6 C -0.194233 11 O -0.518880 12 S 1.084070 13 O -0.584834 14 C 0.356789 17 C -0.407671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4329 Y= 1.3979 Z= 2.4953 Tot= 2.8928 N-N= 3.410640185217D+02 E-N=-6.107081658010D+02 KE=-3.438855889641D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910236 2 O -1.097432 -1.073290 3 O -1.081547 -0.901523 4 O -1.015894 -1.014811 5 O -0.989762 -1.004421 6 O -0.902930 -0.910537 7 O -0.846318 -0.860951 8 O -0.773030 -0.778208 9 O -0.746395 -0.663207 10 O -0.713359 -0.678558 11 O -0.632999 -0.623529 12 O -0.610602 -0.581181 13 O -0.591267 -0.608798 14 O -0.564102 -0.457037 15 O -0.542233 -0.411845 16 O -0.534580 -0.438501 17 O -0.527139 -0.524061 18 O -0.517160 -0.439441 19 O -0.510293 -0.510909 20 O -0.496217 -0.483938 21 O -0.478657 -0.444130 22 O -0.454121 -0.442658 23 O -0.439614 -0.332784 24 O -0.433486 -0.429649 25 O -0.424435 -0.287695 26 O -0.399856 -0.381540 27 O -0.378269 -0.372096 28 O -0.341877 -0.293095 29 O -0.310618 -0.335654 30 V -0.035457 -0.293185 31 V -0.008146 -0.172439 32 V 0.022663 -0.138746 33 V 0.031841 -0.272290 34 V 0.045123 -0.197355 35 V 0.093212 -0.224234 36 V 0.104191 -0.046707 37 V 0.140928 -0.216703 38 V 0.143113 -0.210923 39 V 0.158664 -0.229716 40 V 0.169289 -0.198195 41 V 0.181692 -0.213884 42 V 0.187313 -0.207645 43 V 0.193707 -0.211952 44 V 0.206817 -0.223416 45 V 0.208168 -0.236797 46 V 0.212829 -0.253359 47 V 0.214352 -0.248281 48 V 0.214707 -0.242282 49 V 0.223197 -0.221083 50 V 0.224981 -0.220830 51 V 0.226762 -0.233534 52 V 0.233133 -0.242229 53 V 0.284564 -0.064567 54 V 0.294003 -0.120919 55 V 0.300042 -0.096029 56 V 0.305196 -0.103164 57 V 0.335972 -0.038832 Total kinetic energy from orbitals=-3.438855889641D+01 Exact polarizability: 132.248 0.516 127.160 18.904 -2.750 60.002 Approx polarizability: 99.466 5.270 124.274 19.026 1.579 50.916 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.7042 -1.2366 -0.3600 -0.0121 0.9712 1.1430 Low frequencies --- 2.2477 63.4754 84.1316 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2449219 16.0722616 44.7096148 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 -- -333.7042 63.4754 84.1316 Red. masses -- 7.0674 7.4411 5.2899 Frc consts -- 0.4637 0.0177 0.0221 IR Inten -- 32.7010 1.6159 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 -0.05 0.01 -0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 10 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 11 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 12 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 13 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 14 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 15 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 16 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 17 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 18 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 19 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1503 176.7699 223.9928 Red. masses -- 6.5583 8.9293 4.8675 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6448 1.3643 19.2272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.03 -0.06 -0.03 3 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 11 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 12 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 13 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 14 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 15 1 -0.06 0.00 -0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 16 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 17 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 18 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7071 295.1752 304.7130 Red. masses -- 3.9084 14.1842 9.0928 Frc consts -- 0.1356 0.7281 0.4974 IR Inten -- 0.1987 60.1682 71.0773 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 -0.07 0.04 0.02 7 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 0.03 0.01 -0.07 8 1 -0.28 0.10 0.37 -0.02 0.03 0.10 0.06 -0.02 -0.14 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 0.04 0.00 -0.11 10 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 -0.12 0.04 0.09 11 8 0.08 0.01 -0.03 0.27 0.22 0.48 -0.34 -0.09 0.25 12 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 0.31 -0.01 -0.18 13 8 -0.06 0.01 0.03 0.15 -0.34 0.22 -0.12 -0.06 0.02 14 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 0.04 -0.09 0.04 15 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 0.22 -0.11 -0.02 16 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 -0.18 -0.11 0.26 17 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 -0.08 0.18 0.16 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 -0.05 0.33 -0.09 19 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 -0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.8019 420.3062 434.7646 Red. masses -- 2.7521 2.6370 2.5787 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.2893 2.7034 9.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 10 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 11 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 12 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 13 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 15 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 16 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0670 490.1001 558.0289 Red. masses -- 2.8208 4.8934 6.7872 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1232 0.6702 1.6880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 10 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 11 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 12 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9694 711.0929 747.7728 Red. masses -- 1.1935 2.2570 1.1286 Frc consts -- 0.3475 0.6724 0.3718 IR Inten -- 23.6302 0.2159 5.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 10 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 11 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 12 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 16 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 17 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.5921 821.9266 853.9927 Red. masses -- 1.2639 5.8108 2.9232 Frc consts -- 0.4917 2.3129 1.2561 IR Inten -- 41.4793 3.1858 32.7201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 11 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 13 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 14 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 15 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 17 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0583 898.2485 948.7420 Red. masses -- 2.8858 1.9708 1.5130 Frc consts -- 1.3591 0.9369 0.8024 IR Inten -- 59.6552 43.6378 4.0192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.03 0.11 9 1 -0.31 0.11 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 11 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 12 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 13 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 14 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 15 1 -0.08 0.15 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 16 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 17 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9991 962.0432 985.2734 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9186 2.9322 2.9897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 10 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 11 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 15 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 16 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4343 1054.8170 1106.2059 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8596 0.8465 1.2946 IR Inten -- 112.2563 6.1848 5.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 10 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 11 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 15 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 16 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 17 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2188 1185.7499 1194.5105 Red. masses -- 1.3588 13.4983 1.0618 Frc consts -- 1.0907 11.1819 0.8926 IR Inten -- 6.2873 185.3764 2.8596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 11 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 12 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 13 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7847 1307.3599 1322.7626 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1703 1.2250 IR Inten -- 1.4721 20.4041 25.6570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 16 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 17 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2649 1382.5878 1446.7318 Red. masses -- 1.8925 1.9372 6.5336 Frc consts -- 2.0601 2.1817 8.0571 IR Inten -- 5.7084 10.9854 22.7681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 10 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 15 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 16 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 17 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2068 1650.0866 1661.8296 Red. masses -- 8.4139 9.6650 9.8387 Frc consts -- 12.3005 15.5047 16.0090 IR Inten -- 116.1790 76.1978 9.7581 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 10 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 11 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 15 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 17 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 -0.08 0.01 -0.05 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5443 2708.0670 2717.1061 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7361 4.7626 IR Inten -- 37.1683 39.7775 50.7772 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 0.06 -0.02 9 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 -0.01 0.00 -0.01 17 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 18 1 -0.01 0.01 0.01 0.00 0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2749 2747.3619 2756.1472 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8872 53.1787 80.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 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 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7817 2765.5210 2775.8969 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2609 203.1903 125.3509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 8 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 9 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 10 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 15 1 0.04 -0.61 0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 16 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 18 1 0.03 0.04 0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 0.02 -0.08 0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.905012225.843662619.62873 X 0.99948 0.01443 0.02898 Y -0.01347 0.99936 -0.03328 Z -0.02944 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07954 0.03891 0.03306 Rotational constants (GHZ): 1.65739 0.81081 0.68893 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.0 (Joules/Mol) 82.82960 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.05 165.68 254.33 322.28 (Kelvin) 349.20 424.69 438.41 501.85 604.73 625.53 644.67 705.14 802.88 1011.41 1023.10 1075.88 1169.14 1182.57 1228.70 1286.35 1292.38 1365.03 1379.78 1384.16 1417.59 1492.63 1517.64 1591.58 1679.37 1706.03 1718.63 1831.25 1881.00 1903.16 1955.68 1989.23 2081.52 2266.37 2374.10 2391.00 2497.06 3896.30 3909.30 3948.39 3952.84 3965.48 3973.58 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721136D-44 -44.141983 -101.640672 Total V=0 0.373648D+17 16.572462 38.159504 Vib (Bot) 0.933887D-58 -58.029706 -133.618336 Vib (Bot) 1 0.325192D+01 0.512140 1.179245 Vib (Bot) 2 0.244627D+01 0.388504 0.894563 Vib (Bot) 3 0.177666D+01 0.249604 0.574734 Vib (Bot) 4 0.113748D+01 0.055945 0.128818 Vib (Bot) 5 0.881591D+00 -0.054733 -0.126027 Vib (Bot) 6 0.806889D+00 -0.093186 -0.214569 Vib (Bot) 7 0.646023D+00 -0.189752 -0.436920 Vib (Bot) 8 0.622452D+00 -0.205894 -0.474088 Vib (Bot) 9 0.529363D+00 -0.276246 -0.636081 Vib (Bot) 10 0.417668D+00 -0.379169 -0.873069 Vib (Bot) 11 0.399272D+00 -0.398731 -0.918113 Vib (Bot) 12 0.383327D+00 -0.416431 -0.958868 Vib (Bot) 13 0.338281D+00 -0.470723 -1.083879 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276347 Vib (V=0) 0.483882D+03 2.684739 6.181841 Vib (V=0) 1 0.379013D+01 0.578654 1.332401 Vib (V=0) 2 0.299684D+01 0.476664 1.097559 Vib (V=0) 3 0.234567D+01 0.370268 0.852573 Vib (V=0) 4 0.174252D+01 0.241179 0.555335 Vib (V=0) 5 0.151351D+01 0.179985 0.414432 Vib (V=0) 6 0.144925D+01 0.161143 0.371044 Vib (V=0) 7 0.131691D+01 0.119557 0.275290 Vib (V=0) 8 0.129840D+01 0.113409 0.261135 Vib (V=0) 9 0.122817D+01 0.089257 0.205522 Vib (V=0) 10 0.115150D+01 0.061262 0.141061 Vib (V=0) 11 0.113986D+01 0.056851 0.130903 Vib (V=0) 12 0.113003D+01 0.053090 0.122245 Vib (V=0) 13 0.110368D+01 0.042845 0.098653 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902004D+06 5.955209 13.712375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000728 0.000000186 0.000001834 2 6 -0.000003935 0.000000468 0.000003447 3 6 -0.000002745 -0.000001565 0.000002988 4 6 0.000013667 -0.000003210 -0.000021332 5 6 -0.000004458 0.000002771 0.000005337 6 6 0.000000420 0.000000879 0.000000891 7 1 0.000000856 -0.000000556 -0.000001245 8 1 0.000002414 -0.000000997 -0.000003475 9 1 0.000001178 -0.000000801 -0.000001715 10 1 -0.000001702 0.000000669 0.000002183 11 8 -0.000002602 -0.000009436 0.000010996 12 16 -0.000001773 -0.000001127 0.000005266 13 8 -0.000000628 -0.000000802 -0.000002995 14 6 -0.000007457 -0.000000557 0.000007886 15 1 0.000001617 -0.000002014 -0.000003611 16 1 -0.000002738 0.000001829 0.000004530 17 6 -0.000000057 0.000017059 -0.000007337 18 1 0.000003439 -0.000004897 -0.000001372 19 1 0.000005231 0.000002102 -0.000002275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021332 RMS 0.000005368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034093 RMS 0.000008968 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03916 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03059 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08135 0.08680 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19681 0.24027 0.26148 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28417 Eigenvalues --- 0.31177 0.40347 0.41841 0.44149 0.46889 Eigenvalues --- 0.49350 0.60786 0.64172 0.67697 0.70872 Eigenvalues --- 0.89948 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.70894 0.30529 -0.29617 -0.25692 0.23900 R15 R13 A21 R7 D18 1 -0.17504 0.14848 -0.13245 0.12590 -0.11690 Angle between quadratic step and forces= 76.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022550 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 -0.00002 0.00000 0.00002 0.00002 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58601 -0.00002 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R14 3.97367 -0.00001 0.00000 0.00046 0.00046 3.97413 R15 4.08146 0.00000 0.00000 0.00007 0.00007 4.08153 R16 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 -0.00001 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10221 0.00002 0.00000 0.00003 0.00003 2.10224 A9 2.12211 -0.00002 0.00000 -0.00003 -0.00003 2.12208 A10 2.06086 0.00001 0.00000 0.00001 0.00001 2.06087 A11 2.11244 -0.00003 0.00000 0.00000 0.00000 2.11244 A12 2.10314 0.00003 0.00000 0.00004 0.00004 2.10318 A13 2.12378 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11807 -0.00001 0.00000 0.00010 0.00010 2.11817 A20 1.98667 0.00000 0.00000 0.00030 0.00030 1.98698 A21 2.27719 0.00000 0.00000 -0.00004 -0.00004 2.27715 A22 1.70434 -0.00003 0.00000 -0.00006 -0.00006 1.70428 A23 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A24 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A25 1.74812 0.00002 0.00000 0.00007 0.00007 1.74819 A26 1.97858 0.00000 0.00000 0.00001 0.00001 1.97860 A27 2.14315 0.00001 0.00000 0.00004 0.00004 2.14319 A28 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A29 1.96306 -0.00001 0.00000 -0.00006 -0.00006 1.96300 D1 0.01462 0.00000 0.00000 0.00010 0.00010 0.01472 D2 -3.12856 0.00001 0.00000 0.00016 0.00016 -3.12840 D3 -3.13229 0.00000 0.00000 0.00002 0.00002 -3.13227 D4 0.00771 0.00000 0.00000 0.00008 0.00008 0.00780 D5 -0.00168 0.00000 0.00000 0.00013 0.00013 -0.00155 D6 3.13255 0.00000 0.00000 0.00011 0.00011 3.13267 D7 -3.13815 0.00000 0.00000 0.00021 0.00021 -3.13795 D8 -0.00392 0.00000 0.00000 0.00019 0.00019 -0.00373 D9 -0.00282 0.00000 0.00000 -0.00024 -0.00024 -0.00306 D10 -3.02120 0.00001 0.00000 -0.00025 -0.00025 -3.02145 D11 3.14029 0.00000 0.00000 -0.00030 -0.00030 3.14000 D12 0.12192 0.00000 0.00000 -0.00031 -0.00031 0.12161 D13 -0.02057 0.00000 0.00000 0.00015 0.00015 -0.02041 D14 -3.03820 0.00000 0.00000 -0.00025 -0.00025 -3.03844 D15 2.99632 -0.00001 0.00000 0.00017 0.00017 2.99649 D16 -0.02131 -0.00001 0.00000 -0.00023 -0.00023 -0.02154 D17 -2.79865 -0.00001 0.00000 0.00003 0.00003 -2.79862 D18 -0.04717 0.00000 0.00000 0.00002 0.00002 -0.04716 D19 0.47119 0.00000 0.00000 0.00001 0.00001 0.47120 D20 -3.06052 0.00001 0.00000 0.00000 0.00000 -3.06052 D21 0.03406 0.00000 0.00000 0.00007 0.00007 0.03413 D22 -3.11821 0.00000 0.00000 0.00003 0.00003 -3.11818 D23 3.05238 0.00000 0.00000 0.00046 0.00046 3.05284 D24 -0.09989 0.00000 0.00000 0.00043 0.00043 -0.09946 D25 1.03573 -0.00002 0.00000 -0.00011 -0.00011 1.03562 D26 2.90594 -0.00001 0.00000 -0.00006 -0.00006 2.90588 D27 -0.37604 0.00000 0.00000 0.00014 0.00014 -0.37590 D28 -1.97891 -0.00002 0.00000 -0.00052 -0.00052 -1.97943 D29 -0.10869 -0.00001 0.00000 -0.00047 -0.00047 -0.10917 D30 2.89251 -0.00001 0.00000 -0.00027 -0.00027 2.89224 D31 -0.02314 0.00000 0.00000 -0.00021 -0.00021 -0.02336 D32 3.12611 0.00000 0.00000 -0.00020 -0.00020 3.12592 D33 3.12960 0.00000 0.00000 -0.00018 -0.00018 3.12942 D34 -0.00433 0.00000 0.00000 -0.00016 -0.00016 -0.00449 D35 1.78199 0.00000 0.00000 -0.00044 -0.00044 1.78155 D36 2.34487 0.00000 0.00000 -0.00036 -0.00036 2.34452 D37 -0.69773 0.00000 0.00000 0.00045 0.00045 -0.69728 D38 -2.87554 0.00000 0.00000 0.00044 0.00044 -2.87509 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.677945D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1028 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1598 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8148 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6008 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3606 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0386 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.448 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5877 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0786 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5009 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6838 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9639 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3495 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8903 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3565 -DE/DX = 0.0 ! ! A20 A(12,11,16) 113.828 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4736 -DE/DX = 0.0 ! ! A22 A(4,14,11) 97.6515 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.2075 -DE/DX = 0.0 ! ! A24 A(4,14,16) 123.9966 -DE/DX = 0.0 ! ! A25 A(11,14,15) 100.1597 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3644 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7934 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3433 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4751 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8377 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2534 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4672 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4418 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0962 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.482 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.8028 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2246 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1617 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.102 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9256 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9853 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1783 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0758 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6766 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2209 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3508 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.7029 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.997 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3551 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9515 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6603 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.8884 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.7234 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 59.3427 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.4983 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -21.5454 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -113.3834 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -6.2277 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.7285 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3259 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.1132 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3126 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2483 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 102.1007 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 134.3513 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -39.9768 -DE/DX = 0.0 ! ! 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0,0.00000944,-0.00001100,0.00000177,0.00000113,-0.00000527,0.00000063, 0.00000080,0.00000299,0.00000746,0.00000056,-0.00000789,-0.00000162,0. 00000201,0.00000361,0.00000274,-0.00000183,-0.00000453,0.00000006,-0.0 0001706,0.00000734,-0.00000344,0.00000490,0.00000137,-0.00000523,-0.00 000210,0.00000227|||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 13:17:14 2018.