Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11040. 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 20-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\ytsTSoptts Endo. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 1.12392 0.79251 0. C 0.75714 1.98997 -0.59844 C -0.12778 -0.38613 -1.67646 C 0.6735 -0.43055 -0.54334 H 1.85802 0.78075 0.8083 H 1.06724 -1.37086 -0.17056 H -0.33271 -1.2856 -2.25993 H 1.17484 2.93065 -0.23448 O 1.20438 0.32942 -2.89776 O 3.31137 1.65401 -2.09679 S 1.95003 1.53994 -2.51838 C -1.00808 0.7914 -1.90932 C -0.49993 2.08174 -1.37 C -1.12469 3.25448 -1.55357 H -0.7633 4.1894 -1.15334 H -2.04593 3.36181 -2.10555 C -2.17883 0.65375 -2.54623 H -2.86569 1.47122 -2.71627 H -2.53529 -0.28724 -2.94078 Add virtual bond connecting atoms O9 and C3 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.9438 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4297 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8051 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4032 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3363 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9028 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.2285 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.4878 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.211 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 97.4129 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.6196 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 95.5184 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2081 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 90.9056 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0582 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1644 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1519 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 119.218 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 128.6214 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.2988 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.6523 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 124.0409 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2062 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.461 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.3322 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.4102 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6746 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9114 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.517 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.4456 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0372 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.5876 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 26.8896 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -2.3814 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -160.9042 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.2344 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.2737 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.0553 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.016 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -23.6627 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 156.0523 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 177.107 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -3.178 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.0499 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.8966 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 65.9677 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -104.9788 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -29.3284 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 159.7251 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -51.4396 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) -173.9574 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 68.595 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 30.6248 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -148.3882 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -165.1091 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 15.8778 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -68.4322 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 112.5547 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) 106.3544 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -4.1714 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) 176.1196 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 174.8039 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -4.905 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.271 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.5512 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.6521 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.5256 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) -0.4226 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.6609 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 179.2687 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) 0.0303 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 1.123919 0.792507 0.000000 2 6 0 0.757143 1.989965 -0.598438 3 6 0 -0.127785 -0.386133 -1.676462 4 6 0 0.673503 -0.430551 -0.543336 5 1 0 1.858023 0.780750 0.808297 6 1 0 1.067238 -1.370861 -0.170558 7 1 0 -0.332715 -1.285605 -2.259925 8 1 0 1.174839 2.930650 -0.234475 9 8 0 1.204379 0.329418 -2.897759 10 8 0 3.311367 1.654013 -2.096788 11 16 0 1.950030 1.539942 -2.518376 12 6 0 -1.008083 0.791404 -1.909317 13 6 0 -0.499932 2.081737 -1.370001 14 6 0 -1.124689 3.254479 -1.553566 15 1 0 -0.763302 4.189399 -1.153339 16 1 0 -2.045929 3.361814 -2.105550 17 6 0 -2.178827 0.653752 -2.546232 18 1 0 -2.865689 1.471215 -2.716267 19 1 0 -2.535295 -0.287238 -2.940776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388005 0.000000 3 C 2.401350 2.755191 0.000000 4 C 1.412076 2.422587 1.388528 0.000000 5 H 1.091967 2.157091 3.388079 2.167314 0.000000 6 H 2.170821 3.402116 2.159981 1.085437 2.492575 7 H 3.398175 3.831147 1.091547 2.165703 4.299203 8 H 2.151564 1.091708 3.844113 3.412390 2.485193 9 O 2.935632 2.871291 1.943770 2.530354 3.790225 10 O 3.150181 2.980265 4.020776 3.703640 3.363676 11 S 2.753786 2.304704 2.955655 3.068085 3.413443 12 C 2.861979 2.504191 1.488536 2.487330 3.949697 13 C 2.485138 1.477826 2.514517 2.893426 3.463741 14 C 3.678466 2.460194 3.776636 4.222974 4.538095 15 H 4.053476 2.730783 4.648982 4.876520 4.726336 16 H 4.591581 3.465627 4.232080 4.921164 5.513006 17 C 4.172611 3.768194 2.458584 3.650081 5.250252 18 H 4.873984 4.228382 3.468004 4.567737 5.934033 19 H 4.817038 4.638141 2.721098 4.008072 5.873448 6 7 8 9 10 6 H 0.000000 7 H 2.516464 0.000000 8 H 4.303331 4.914466 0.000000 9 O 3.216735 2.319006 3.722951 0.000000 10 O 4.230407 4.684795 3.108499 2.614480 0.000000 11 S 3.842440 3.641626 2.784097 1.471494 1.429681 12 C 3.464914 2.212016 3.485200 2.466868 4.408729 13 C 3.976823 3.486964 2.194295 2.882593 3.903481 14 C 5.301983 4.662459 2.670711 3.973335 4.747123 15 H 5.935758 5.602286 2.486996 4.670570 4.890931 16 H 5.986169 4.955546 3.749689 4.515254 5.622925 17 C 4.503312 2.692806 4.666429 3.416847 5.598638 18 H 5.479594 3.771507 4.961362 4.231087 6.210732 19 H 4.671894 2.512300 5.607492 3.790419 6.218057 11 12 13 14 15 11 S 0.000000 12 C 3.111542 0.000000 13 C 2.759460 1.487965 0.000000 14 C 3.650259 2.491364 1.341395 0.000000 15 H 4.030523 3.489669 2.135075 1.079286 0.000000 16 H 4.411046 2.778964 2.137694 1.079301 1.799093 17 C 4.222981 1.339870 2.498269 2.976638 4.055202 18 H 4.820273 2.136355 2.789619 2.750088 3.775089 19 H 4.861599 2.135358 3.496009 4.056836 5.135676 16 17 18 19 16 H 0.000000 17 C 2.746900 0.000000 18 H 2.149266 1.081174 0.000000 19 H 3.775270 1.080831 1.803253 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 0.571929 -0.375443 1.729626 2 6 0 0.205153 0.822015 1.131188 3 6 0 -0.679775 -1.554083 0.053164 4 6 0 0.121513 -1.598501 1.186290 5 1 0 1.306033 -0.387200 2.537923 6 1 0 0.515248 -2.538811 1.559068 7 1 0 -0.884705 -2.453555 -0.530299 8 1 0 0.622849 1.762700 1.495151 9 8 0 0.652389 -0.838532 -1.168133 10 8 0 2.759377 0.486063 -0.367162 11 16 0 1.398040 0.371992 -0.788750 12 6 0 -1.560073 -0.376546 -0.179691 13 6 0 -1.051922 0.913787 0.359625 14 6 0 -1.676679 2.086529 0.176060 15 1 0 -1.315292 3.021449 0.576287 16 1 0 -2.597919 2.193864 -0.375924 17 6 0 -2.730817 -0.514198 -0.816606 18 1 0 -3.417679 0.303265 -0.986641 19 1 0 -3.087285 -1.455188 -1.211150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589934 0.9421916 0.8589636 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080789323424 -0.709484573745 3.268519645586 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 0.387683213674 1.553383127116 2.137635718074 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 -1.284588517084 -2.936791296913 0.100465593396 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 0.229626353429 -3.020729207399 2.241763407448 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 H5 Shell 5 S 6 bf 17 - 17 2.468044835671 -0.731702134383 4.795979609619 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 H6 Shell 6 S 6 bf 18 - 18 0.973677607683 -4.797657614495 2.946211735813 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 H7 Shell 7 S 6 bf 19 - 19 -1.671850155365 -4.636547027016 -1.002119685276 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 20 - 20 1.177014325179 3.331020125699 2.825426110578 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 O9 Shell 9 SP 6 bf 21 - 24 1.232836656224 -1.584595964431 -2.207451263519 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 O10 Shell 10 SP 6 bf 25 - 28 5.214467032610 0.918525677633 -0.693835433135 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 S11 Shell 11 SPD 6 bf 29 - 37 2.641912920200 0.702962821566 -1.490521294046 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 C12 Shell 12 SP 6 bf 38 - 41 -2.948110571416 -0.711568795023 -0.339566585277 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 C13 Shell 13 SP 6 bf 42 - 45 -1.987844258511 1.726807160249 0.679592953806 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 C14 Shell 14 SP 6 bf 46 - 49 -3.168463807449 3.942968407754 0.332705376223 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 -2.485541285157 5.709711139054 1.089024797210 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 -4.909355102726 4.145802225593 -0.710393213511 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 -5.160496112603 -0.971693296140 -1.543161505204 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 -6.458477127462 0.573087944872 -1.864481088209 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 -5.834123072465 -2.749906665405 -2.288741612577 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 347.7639355060 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) = 0.644064755869E-02 A.U. after 20 cycles NFock= 19 Conv=0.97D-08 -V/T= 1.0002 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=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.14D-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 -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85087 -0.77493 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 1 1 C 1S 0.13054 -0.26552 -0.16743 0.38710 -0.13397 2 1PX -0.01134 0.06622 0.03451 -0.02425 0.00240 3 1PY 0.01379 0.00094 -0.01110 -0.04451 -0.13037 4 1PZ -0.05637 0.08341 0.03585 -0.05444 0.00744 5 2 C 1S 0.14410 -0.26348 -0.17422 0.14110 -0.34804 6 1PX 0.01458 0.06249 0.03113 0.09308 0.05650 7 1PY -0.04765 0.08563 0.03547 -0.13501 -0.03352 8 1PZ -0.03496 0.02211 -0.00343 0.08532 0.01380 9 3 C 1S 0.08928 -0.31017 -0.14151 0.10925 0.37114 10 1PX 0.02674 -0.01370 0.03191 0.12449 -0.05109 11 1PY 0.03928 -0.09045 -0.02803 -0.04168 0.01023 12 1PZ 0.01722 -0.04569 -0.04839 0.11697 -0.00381 13 4 C 1S 0.10127 -0.27313 -0.14396 0.35307 0.16301 14 1PX 0.00171 0.03621 0.02180 0.02677 -0.07560 15 1PY 0.04800 -0.09256 -0.04753 0.08848 -0.04915 16 1PZ -0.02356 0.05760 0.00837 0.00738 -0.09753 17 5 H 1S 0.03845 -0.07349 -0.05424 0.14774 -0.05679 18 6 H 1S 0.02617 -0.07595 -0.04268 0.13012 0.06589 19 7 H 1S 0.02158 -0.09744 -0.04472 0.02223 0.17207 20 8 H 1S 0.04681 -0.07392 -0.06399 0.03670 -0.16197 21 9 O 1S 0.38057 -0.21620 0.61733 -0.07591 0.03555 22 1PX 0.12131 0.03941 0.10597 -0.01916 -0.03749 23 1PY 0.16578 -0.03557 0.17023 -0.03688 -0.03339 24 1PZ 0.08654 -0.05816 0.03301 0.02402 0.02382 25 10 O 1S 0.46266 0.40690 -0.38589 -0.02776 0.07630 26 1PX -0.25084 -0.14060 0.09904 0.01003 -0.00910 27 1PY -0.04846 -0.00708 -0.02097 0.00250 -0.00684 28 1PZ -0.07100 -0.05437 0.01862 0.01521 -0.01369 29 11 S 1S 0.60943 0.10626 0.10003 -0.04458 -0.02021 30 1PX 0.12714 0.26910 -0.26946 -0.00179 0.05263 31 1PY -0.16398 0.07759 -0.24161 0.01689 -0.02020 32 1PZ 0.06209 0.02611 -0.14679 0.04503 -0.02514 33 1D 0 -0.04559 -0.01302 -0.01205 0.00825 -0.00666 34 1D+1 0.04292 0.02579 -0.00203 -0.00744 0.00661 35 1D-1 0.02213 -0.00052 0.02333 -0.00652 -0.00421 36 1D+2 0.03781 0.04199 -0.05626 -0.00152 0.00712 37 1D-2 0.05140 -0.00477 0.04214 -0.00734 0.00321 38 12 C 1S 0.07719 -0.33118 -0.20271 -0.31864 0.28880 39 1PX 0.03659 -0.05968 0.00521 0.13756 -0.07027 40 1PY 0.00483 -0.00401 -0.01204 -0.08995 -0.19272 41 1PZ 0.01454 -0.03319 -0.02213 0.06774 -0.07194 42 13 C 1S 0.09593 -0.31220 -0.20568 -0.29255 -0.33513 43 1PX 0.03573 -0.02285 0.00694 0.14016 -0.05899 44 1PY -0.02633 0.06632 0.01796 -0.06303 -0.17932 45 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06566 46 14 C 1S 0.02725 -0.13590 -0.11834 -0.31355 -0.33671 47 1PX 0.01406 -0.03617 -0.02340 -0.02109 -0.08535 48 1PY -0.01846 0.07561 0.05402 0.10385 0.07288 49 1PZ 0.00299 -0.00849 -0.00912 0.00722 -0.03916 50 15 H 1S 0.00969 -0.04320 -0.04043 -0.10476 -0.14794 51 16 H 1S 0.00721 -0.04804 -0.04422 -0.14004 -0.10425 52 17 C 1S 0.01832 -0.14982 -0.12289 -0.34722 0.30606 53 1PX 0.01551 -0.07821 -0.04867 -0.08865 0.09071 54 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 55 1PZ 0.00751 -0.04283 -0.03231 -0.05187 0.03915 56 18 H 1S 0.00558 -0.05133 -0.04642 -0.15121 0.08966 57 19 H 1S 0.00530 -0.04991 -0.04145 -0.11962 0.14040 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85087 -0.77493 -0.74984 -0.71957 1 1 C 1S 0.29092 0.27487 -0.05403 -0.15733 0.20189 2 1PX 0.03890 0.05563 0.02952 -0.02268 0.10866 3 1PY 0.18132 -0.22783 0.22436 -0.04601 0.08966 4 1PZ 0.02149 0.06794 -0.00062 -0.07960 0.08433 5 2 C 1S 0.27441 -0.24968 0.27635 0.03107 -0.13714 6 1PX 0.11089 0.08294 0.11756 0.00699 0.19291 7 1PY -0.09731 -0.06291 0.14271 0.07556 -0.14519 8 1PZ 0.10493 0.08885 0.10133 -0.12689 0.12189 9 3 C 1S -0.33715 -0.19088 0.25704 0.01044 0.12449 10 1PX -0.09981 0.10035 -0.00880 0.02741 -0.19028 11 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 12 1PZ -0.08858 0.09585 -0.09856 0.12719 -0.14076 13 4 C 1S -0.25410 0.31610 -0.10311 0.12730 -0.23284 14 1PX 0.10198 0.13686 -0.08784 -0.03475 -0.00722 15 1PY 0.12112 0.02046 -0.09796 -0.09384 0.15078 16 1PZ 0.15129 0.15804 -0.14988 -0.04453 0.01532 17 5 H 1S 0.15098 0.17475 -0.01386 -0.11612 0.17396 18 6 H 1S -0.12290 0.19086 -0.04565 0.08864 -0.18385 19 7 H 1S -0.14885 -0.08235 0.24118 -0.00372 0.06485 20 8 H 1S 0.11844 -0.10620 0.24489 0.03015 -0.06851 21 9 O 1S -0.03829 0.04952 0.10083 -0.46685 -0.17066 22 1PX 0.03846 0.07467 -0.06039 0.15655 0.00901 23 1PY 0.04798 0.00618 -0.09030 0.24144 0.09268 24 1PZ -0.03249 -0.03576 0.01855 0.06527 0.03344 25 10 O 1S -0.07648 0.00481 0.03271 -0.46370 -0.18806 26 1PX -0.00414 0.01110 0.01140 -0.22391 -0.10931 27 1PY 0.00241 -0.01338 0.00990 -0.00802 -0.01130 28 1PZ 0.01258 -0.01124 0.02393 -0.05696 -0.02899 29 11 S 1S 0.03622 -0.02967 -0.05022 0.48303 0.18348 30 1PX -0.03574 0.03716 0.00149 -0.07598 -0.00605 31 1PY 0.00529 -0.05086 0.02055 0.04413 0.00631 32 1PZ 0.02398 -0.05017 0.04852 0.00858 -0.00181 33 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 34 1D+1 -0.00347 0.00693 -0.00345 -0.00858 0.00190 35 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 36 1D+2 -0.00693 -0.00903 -0.00031 -0.01231 0.00126 37 1D-2 -0.00058 0.00461 -0.00454 -0.00297 0.00176 38 12 C 1S 0.11435 -0.15249 -0.23523 -0.09437 0.19072 39 1PX -0.19106 -0.21738 -0.07345 -0.05182 0.08651 40 1PY 0.01445 0.05181 -0.27501 -0.00462 -0.16357 41 1PZ -0.09954 -0.09090 -0.11060 -0.01135 -0.00698 42 13 C 1S -0.13671 -0.13256 -0.22265 -0.01145 -0.20527 43 1PX 0.08552 -0.19026 0.12506 0.08284 -0.15208 44 1PY -0.14357 0.18820 0.25557 0.04206 -0.01522 45 1PZ 0.03762 -0.06495 0.12041 0.01187 -0.10742 46 14 C 1S -0.31829 0.32230 0.18889 -0.03291 0.23911 47 1PX -0.02456 -0.07424 0.01265 0.03135 -0.14371 48 1PY 0.02427 0.04528 0.17898 0.01042 0.16591 49 1PZ -0.00798 -0.03195 0.03870 0.00524 -0.06507 50 15 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 51 16 H 1S -0.12580 0.20262 0.08859 -0.02819 0.20767 52 17 C 1S 0.36803 0.26029 0.17633 0.10771 -0.22134 53 1PX 0.01917 -0.08248 -0.11022 -0.07719 0.20028 54 1PY 0.00185 0.03998 -0.12433 -0.01253 -0.03571 55 1PZ 0.01034 -0.03102 -0.08885 -0.03641 0.08853 56 18 H 1S 0.15699 0.17644 0.08392 0.07623 -0.19596 57 19 H 1S 0.16220 0.12232 0.18651 0.08044 -0.14875 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.03604 0.01078 -0.17101 -0.06858 -0.00834 2 1PX -0.21684 0.13290 -0.10666 0.15205 0.15645 3 1PY 0.05256 0.25674 0.10004 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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 0.83810 52 17 C 1S 0.00000 1.12359 53 1PX 0.00000 0.00000 1.03871 54 1PY 0.00000 0.00000 0.00000 1.14753 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.01776 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 0.83967 57 19 H 1S 0.00000 0.84180 Gross orbital populations: 1 1 1 C 1S 1.11121 2 1PX 0.96954 3 1PY 0.95411 4 1PZ 0.96208 5 2 C 1S 1.12156 6 1PX 1.06003 7 1PY 1.07338 8 1PZ 1.09465 9 3 C 1S 1.12800 10 1PX 0.85591 11 1PY 0.99628 12 1PZ 0.89696 13 4 C 1S 1.10465 14 1PX 1.12404 15 1PY 1.06629 16 1PZ 1.05875 17 5 H 1S 0.85343 18 6 H 1S 0.82742 19 7 H 1S 0.85487 20 8 H 1S 0.82859 21 9 O 1S 1.88900 22 1PX 1.56518 23 1PY 1.57743 24 1PZ 1.59256 25 10 O 1S 1.87575 26 1PX 1.44263 27 1PY 1.66680 28 1PZ 1.64354 29 11 S 1S 1.87618 30 1PX 0.78379 31 1PY 0.86206 32 1PZ 0.82473 33 1D 0 0.05997 34 1D+1 0.09231 35 1D-1 0.03755 36 1D+2 0.10783 37 1D-2 0.16572 38 12 C 1S 1.10002 39 1PX 0.96569 40 1PY 0.96929 41 1PZ 0.97306 42 13 C 1S 1.08530 43 1PX 0.93229 44 1PY 0.94339 45 1PZ 0.93960 46 14 C 1S 1.12079 47 1PX 1.11312 48 1PY 1.06566 49 1PZ 1.10117 50 15 H 1S 0.83868 51 16 H 1S 0.83810 52 17 C 1S 1.12359 53 1PX 1.03871 54 1PY 1.14753 55 1PZ 1.01776 56 18 H 1S 0.83967 57 19 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349619 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877154 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853427 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827419 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828594 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.624172 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628716 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008056 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900574 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400743 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838101 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327593 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841805 Mulliken charges: 1 1 C 0.003053 2 C -0.349619 3 C 0.122846 4 C -0.353728 5 H 0.146573 6 H 0.172581 7 H 0.145130 8 H 0.171406 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008056 13 C 0.099426 14 C -0.400743 15 H 0.161325 16 H 0.161899 17 C -0.327593 18 H 0.160330 19 H 0.158195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149626 2 C -0.178213 3 C 0.267976 4 C -0.181147 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008056 13 C 0.099426 14 C -0.077519 17 C -0.009068 APT charges: 1 1 C 0.003053 2 C -0.349619 3 C 0.122846 4 C -0.353728 5 H 0.146573 6 H 0.172581 7 H 0.145130 8 H 0.171406 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008056 13 C 0.099426 14 C -0.400743 15 H 0.161325 16 H 0.161899 17 C -0.327593 18 H 0.160330 19 H 0.158195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149626 2 C -0.178213 3 C 0.267976 4 C -0.181147 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008056 13 C 0.099426 14 C -0.077519 17 C -0.009068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4734 Y= 0.3398 Z= 0.0833 Tot= 2.4980 N-N= 3.477639355060D+02 E-N=-6.237552493807D+02 KE=-3.449016002524D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.928052 2 O -1.109373 -1.039658 3 O -1.070076 -0.910539 4 O -1.018441 -1.022801 5 O -0.994998 -1.003383 6 O -0.902407 -0.909157 7 O -0.850865 -0.862411 8 O -0.774927 -0.775803 9 O -0.749835 -0.639448 10 O -0.719569 -0.713594 11 O -0.636362 -0.628321 12 O -0.612130 -0.580055 13 O -0.603503 -0.608352 14 O -0.586172 -0.493920 15 O -0.547632 -0.401870 16 O -0.543869 -0.468388 17 O -0.528234 -0.520688 18 O -0.521178 -0.435082 19 O -0.514941 -0.520543 20 O -0.494124 -0.478171 21 O -0.473588 -0.384953 22 O -0.457195 -0.441316 23 O -0.444290 -0.383733 24 O -0.437599 -0.394232 25 O -0.426619 -0.333403 26 O -0.405899 -0.387219 27 O -0.375555 -0.363645 28 O -0.350528 -0.278936 29 O -0.314147 -0.337407 30 V -0.032867 -0.297182 31 V -0.015012 -0.161499 32 V 0.014976 -0.156402 33 V 0.024353 -0.268685 34 V 0.047546 -0.207635 35 V 0.079106 -0.202488 36 V 0.097067 -0.079959 37 V 0.130775 -0.220408 38 V 0.134643 -0.223523 39 V 0.148238 -0.239214 40 V 0.163230 -0.183419 41 V 0.169325 -0.213325 42 V 0.184614 -0.243098 43 V 0.193203 -0.210278 44 V 0.202715 -0.185517 45 V 0.207491 -0.241324 46 V 0.209037 -0.240920 47 V 0.211126 -0.227798 48 V 0.215961 -0.239397 49 V 0.219392 -0.240668 50 V 0.221907 -0.234895 51 V 0.226223 -0.247095 52 V 0.233672 -0.249046 53 V 0.269974 -0.070486 54 V 0.280102 -0.125986 55 V 0.285789 -0.105898 56 V 0.291397 -0.109245 57 V 0.322462 -0.042691 Total kinetic energy from orbitals=-3.449016002524D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.261 15.576 98.087 20.912 3.371 65.969 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 0.000003614 -0.000047656 0.000025684 2 6 0.000018772 0.000034782 -0.000008973 3 6 -0.000003617 0.000000363 -0.000009312 4 6 -0.000004584 0.000009568 0.000006865 5 1 -0.000000124 -0.000000851 0.000001068 6 1 0.000001791 -0.000000546 -0.000001071 7 1 0.000004901 0.000006145 -0.000001980 8 1 -0.000006001 0.000008606 0.000013149 9 8 -0.000007528 -0.000018153 0.000007051 10 8 -0.000002360 0.000000217 0.000018738 11 16 0.000000599 0.000011005 -0.000049951 12 6 0.000008289 -0.000005715 0.000008992 13 6 -0.000014387 0.000004294 -0.000009395 14 6 0.000001163 -0.000002465 0.000000251 15 1 0.000000031 0.000000104 0.000000007 16 1 -0.000000300 0.000000059 -0.000000474 17 6 -0.000000027 0.000000266 -0.000000275 18 1 -0.000000142 0.000000148 -0.000000176 19 1 -0.000000091 -0.000000172 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049951 RMS 0.000012645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039765 RMS 0.000012504 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06419 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06072 0.07779 0.07987 0.08516 0.08589 Eigenvalues --- 0.09255 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14121 0.14727 0.14868 0.16121 Eigenvalues --- 0.18474 0.22919 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27185 0.27652 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37732 0.39067 0.45014 Eigenvalues --- 0.49936 0.53990 0.61819 0.75673 0.76880 Eigenvalues --- 0.83800 Eigenvectors required to have negative eigenvalues: R8 R11 D2 D9 D4 1 0.77748 -0.21974 -0.18900 0.18254 -0.16067 R2 R1 D17 R6 D22 1 0.15874 -0.15187 0.14973 -0.14618 -0.14249 RFO step: Lambda0=1.846376316D-10 Lambda=-6.57818436D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024069 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62295 0.00004 0.00000 0.00005 0.00005 2.62300 R2 2.66844 -0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R5 2.79269 0.00002 0.00000 0.00001 0.00001 2.79270 R6 2.62394 0.00001 0.00000 0.00000 0.00000 2.62393 R7 2.06273 0.00000 0.00000 -0.00002 -0.00002 2.06271 R8 3.67319 0.00001 0.00000 -0.00014 -0.00014 3.67305 R9 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R10 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R12 2.70171 0.00000 0.00000 0.00001 0.00001 2.70171 R13 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.09099 -0.00001 0.00000 0.00002 0.00002 2.09101 A2 2.10143 0.00000 0.00000 -0.00002 -0.00002 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09270 0.00001 0.00000 -0.00001 -0.00001 2.09269 A5 2.09838 -0.00002 0.00000 -0.00001 -0.00001 2.09838 A6 2.03310 0.00001 0.00000 0.00000 0.00000 2.03309 A7 2.11553 0.00000 0.00000 0.00004 0.00004 2.11557 A8 1.70018 0.00004 0.00000 0.00007 0.00007 1.70025 A9 2.08776 -0.00001 0.00000 -0.00005 -0.00005 2.08770 A10 1.66711 -0.00002 0.00000 -0.00021 -0.00021 1.66690 A11 2.04567 0.00001 0.00000 0.00002 0.00002 2.04569 A12 1.58660 -0.00001 0.00000 0.00012 0.00012 1.58672 A13 2.06050 0.00002 0.00000 0.00002 0.00002 2.06052 A14 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A15 2.11450 -0.00001 0.00000 -0.00001 -0.00001 2.11449 A16 2.08075 0.00004 0.00000 0.00002 0.00002 2.08077 A17 2.24487 0.00001 0.00000 0.00000 0.00000 2.24486 A18 2.01234 0.00001 0.00000 0.00003 0.00003 2.01237 A19 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10577 A20 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16491 A21 2.01073 0.00001 0.00000 0.00000 0.00000 2.01072 A22 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A23 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A24 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15391 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -3.04713 -0.00001 0.00000 -0.00013 -0.00013 -3.04726 D2 0.46931 0.00000 0.00000 -0.00008 -0.00008 0.46924 D3 -0.04156 -0.00001 0.00000 -0.00014 -0.00014 -0.04170 D4 -2.80831 0.00000 0.00000 -0.00008 -0.00008 -2.80839 D5 0.00409 0.00000 0.00000 -0.00003 -0.00003 0.00406 D6 2.98929 0.00000 0.00000 -0.00009 -0.00009 2.98920 D7 -3.00293 -0.00001 0.00000 -0.00002 -0.00002 -3.00296 D8 -0.01773 0.00000 0.00000 -0.00009 -0.00009 -0.01782 D9 -0.41299 0.00000 0.00000 0.00024 0.00024 -0.41275 D10 2.72363 0.00000 0.00000 0.00026 0.00026 2.72388 D11 3.09110 0.00001 0.00000 0.00030 0.00030 3.09140 D12 -0.05547 0.00000 0.00000 0.00032 0.00032 -0.05515 D13 2.91557 0.00001 0.00000 -0.00004 -0.00004 2.91553 D14 -0.06801 0.00000 0.00000 0.00002 0.00002 -0.06798 D15 1.15135 0.00001 0.00000 0.00015 0.00015 1.15151 D16 -1.83223 0.00001 0.00000 0.00022 0.00022 -1.83201 D17 -0.51188 0.00000 0.00000 -0.00002 -0.00002 -0.51189 D18 2.78773 -0.00001 0.00000 0.00005 0.00005 2.78777 D19 -0.89779 -0.00002 0.00000 -0.00035 -0.00035 -0.89814 D20 -3.03613 -0.00002 0.00000 -0.00035 -0.00035 -3.03648 D21 1.19721 -0.00003 0.00000 -0.00037 -0.00037 1.19683 D22 0.53450 0.00000 0.00000 0.00019 0.00019 0.53469 D23 -2.58986 0.00001 0.00000 0.00020 0.00020 -2.58967 D24 -2.88170 0.00000 0.00000 0.00021 0.00021 -2.88149 D25 0.27712 0.00000 0.00000 0.00022 0.00022 0.27734 D26 -1.19437 -0.00003 0.00000 0.00004 0.00004 -1.19432 D27 1.96445 -0.00003 0.00000 0.00005 0.00005 1.96450 D28 1.85623 -0.00004 0.00000 -0.00036 -0.00036 1.85587 D29 -0.07281 -0.00001 0.00000 -0.00028 -0.00028 -0.07309 D30 3.07387 0.00000 0.00000 -0.00030 -0.00030 3.07357 D31 3.05090 -0.00001 0.00000 -0.00029 -0.00029 3.05061 D32 -0.08561 0.00000 0.00000 -0.00031 -0.00031 -0.08592 D33 3.11142 0.00000 0.00000 -0.00003 -0.00003 3.11138 D34 -0.02707 0.00000 0.00000 -0.00002 -0.00002 -0.02709 D35 -0.01138 0.00000 0.00000 -0.00002 -0.00002 -0.01140 D36 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13331 D37 -0.00738 0.00000 0.00000 -0.00003 -0.00003 -0.00740 D38 -3.13568 0.00000 0.00000 -0.00003 -0.00003 -3.13571 D39 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D40 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-3.279860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9438 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4297 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,17) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8051 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4032 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3363 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9028 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2285 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.4878 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.211 -DE/DX = 0.0 ! ! A8 A(4,3,9) 97.4129 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6196 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.5184 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2081 -DE/DX = 0.0 ! ! A12 A(9,3,12) 90.9056 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0582 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1644 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1519 -DE/DX = 0.0 ! ! A16 A(3,9,11) 119.218 -DE/DX = 0.0 ! ! A17 A(9,11,10) 128.6214 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.2988 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.6523 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.0409 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2062 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.461 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3322 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.4102 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6746 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.517 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.4456 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0372 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.5876 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 26.8896 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3814 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -160.9042 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2344 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2737 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0553 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.016 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -23.6627 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 156.0523 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 177.107 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -3.178 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0499 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.8966 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 65.9677 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -104.9788 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -29.3284 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 159.7251 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -51.4396 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) -173.9574 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 68.595 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 30.6248 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -148.3882 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -165.1091 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 15.8778 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -68.4322 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 112.5547 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) 106.3544 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -4.1714 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) 176.1196 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 174.8039 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -4.905 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.271 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.5512 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.6521 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5256 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) -0.4226 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.6609 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.2687 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) 0.0303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123919 0.792507 0.000000 2 6 0 0.757143 1.989965 -0.598438 3 6 0 -0.127785 -0.386133 -1.676462 4 6 0 0.673503 -0.430551 -0.543336 5 1 0 1.858023 0.780750 0.808297 6 1 0 1.067238 -1.370861 -0.170558 7 1 0 -0.332715 -1.285605 -2.259925 8 1 0 1.174839 2.930650 -0.234475 9 8 0 1.204379 0.329418 -2.897759 10 8 0 3.311367 1.654013 -2.096788 11 16 0 1.950030 1.539942 -2.518376 12 6 0 -1.008083 0.791404 -1.909317 13 6 0 -0.499932 2.081737 -1.370001 14 6 0 -1.124689 3.254479 -1.553566 15 1 0 -0.763302 4.189399 -1.153339 16 1 0 -2.045929 3.361814 -2.105550 17 6 0 -2.178827 0.653752 -2.546232 18 1 0 -2.865689 1.471215 -2.716267 19 1 0 -2.535295 -0.287238 -2.940776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388005 0.000000 3 C 2.401350 2.755191 0.000000 4 C 1.412076 2.422587 1.388528 0.000000 5 H 1.091967 2.157091 3.388079 2.167314 0.000000 6 H 2.170821 3.402116 2.159981 1.085437 2.492575 7 H 3.398175 3.831147 1.091547 2.165703 4.299203 8 H 2.151564 1.091708 3.844113 3.412390 2.485193 9 O 2.935632 2.871291 1.943770 2.530354 3.790225 10 O 3.150181 2.980265 4.020776 3.703640 3.363676 11 S 2.753786 2.304704 2.955655 3.068085 3.413443 12 C 2.861979 2.504191 1.488536 2.487330 3.949697 13 C 2.485138 1.477826 2.514517 2.893426 3.463741 14 C 3.678466 2.460194 3.776636 4.222974 4.538095 15 H 4.053476 2.730783 4.648982 4.876520 4.726336 16 H 4.591581 3.465627 4.232080 4.921164 5.513006 17 C 4.172611 3.768194 2.458584 3.650081 5.250252 18 H 4.873984 4.228382 3.468004 4.567737 5.934033 19 H 4.817038 4.638141 2.721098 4.008072 5.873448 6 7 8 9 10 6 H 0.000000 7 H 2.516464 0.000000 8 H 4.303331 4.914466 0.000000 9 O 3.216735 2.319006 3.722951 0.000000 10 O 4.230407 4.684795 3.108499 2.614480 0.000000 11 S 3.842440 3.641626 2.784097 1.471494 1.429681 12 C 3.464914 2.212016 3.485200 2.466868 4.408729 13 C 3.976823 3.486964 2.194295 2.882593 3.903481 14 C 5.301983 4.662459 2.670711 3.973335 4.747123 15 H 5.935758 5.602286 2.486996 4.670570 4.890931 16 H 5.986169 4.955546 3.749689 4.515254 5.622925 17 C 4.503312 2.692806 4.666429 3.416847 5.598638 18 H 5.479594 3.771507 4.961362 4.231087 6.210732 19 H 4.671894 2.512300 5.607492 3.790419 6.218057 11 12 13 14 15 11 S 0.000000 12 C 3.111542 0.000000 13 C 2.759460 1.487965 0.000000 14 C 3.650259 2.491364 1.341395 0.000000 15 H 4.030523 3.489669 2.135075 1.079286 0.000000 16 H 4.411046 2.778964 2.137694 1.079301 1.799093 17 C 4.222981 1.339870 2.498269 2.976638 4.055202 18 H 4.820273 2.136355 2.789619 2.750088 3.775089 19 H 4.861599 2.135358 3.496009 4.056836 5.135676 16 17 18 19 16 H 0.000000 17 C 2.746900 0.000000 18 H 2.149266 1.081174 0.000000 19 H 3.775270 1.080831 1.803253 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 0.571929 -0.375443 1.729626 2 6 0 0.205153 0.822015 1.131188 3 6 0 -0.679775 -1.554083 0.053164 4 6 0 0.121513 -1.598501 1.186290 5 1 0 1.306033 -0.387200 2.537923 6 1 0 0.515248 -2.538811 1.559068 7 1 0 -0.884705 -2.453555 -0.530299 8 1 0 0.622849 1.762700 1.495151 9 8 0 0.652389 -0.838532 -1.168133 10 8 0 2.759377 0.486063 -0.367162 11 16 0 1.398040 0.371992 -0.788750 12 6 0 -1.560073 -0.376546 -0.179691 13 6 0 -1.051922 0.913787 0.359625 14 6 0 -1.676679 2.086529 0.176060 15 1 0 -1.315292 3.021449 0.576287 16 1 0 -2.597919 2.193864 -0.375924 17 6 0 -2.730817 -0.514198 -0.816606 18 1 0 -3.417679 0.303265 -0.986641 19 1 0 -3.087285 -1.455188 -1.211150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589934 0.9421916 0.8589636 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|YTS15|20-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,1.12391934,0.7 9250719,0.|C,0.75714334,1.98996519,-0.598438|C,-0.12778466,-0.38613281 ,-1.676462|C,0.67350334,-0.43055081,-0.543336|H,1.85802334,0.78075019, 0.808297|H,1.06723834,-1.37086081,-0.170558|H,-0.33271466,-1.28560481, -2.259925|H,1.17483934,2.93065019,-0.234475|O,1.20437934,0.32941819,-2 .897759|O,3.31136734,1.65401319,-2.096788|S,1.95003034,1.53994219,-2.5 18376|C,-1.00808266,0.79140419,-1.909317|C,-0.49993166,2.08173719,-1.3 70001|C,-1.12468866,3.25447919,-1.553566|H,-0.76330166,4.18939919,-1.1 53339|H,-2.04592866,3.36181419,-2.10555|C,-2.17882666,0.65375219,-2.54 6232|H,-2.86568866,1.47121519,-2.716267|H,-2.53529466,-0.28723781,-2.9 40776||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=9.665e-009 |RMSF=1.265e-005|Dipole=-0.9731092,0.1336865,0.0327672|Polar=0.,0.,0., 0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:03:11 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\ytsTSoptts Endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.12391934,0.79250719,0. C,0,0.75714334,1.98996519,-0.598438 C,0,-0.12778466,-0.38613281,-1.676462 C,0,0.67350334,-0.43055081,-0.543336 H,0,1.85802334,0.78075019,0.808297 H,0,1.06723834,-1.37086081,-0.170558 H,0,-0.33271466,-1.28560481,-2.259925 H,0,1.17483934,2.93065019,-0.234475 O,0,1.20437934,0.32941819,-2.897759 O,0,3.31136734,1.65401319,-2.096788 S,0,1.95003034,1.53994219,-2.518376 C,0,-1.00808266,0.79140419,-1.909317 C,0,-0.49993166,2.08173719,-1.370001 C,0,-1.12468866,3.25447919,-1.553566 H,0,-0.76330166,4.18939919,-1.153339 H,0,-2.04592866,3.36181419,-2.10555 C,0,-2.17882666,0.65375219,-2.546232 H,0,-2.86568866,1.47121519,-2.716267 H,0,-2.53529466,-0.28723781,-2.940776 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.9438 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4297 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8051 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4032 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3363 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9028 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.2285 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.4878 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.211 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 97.4129 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.6196 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 95.5184 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2081 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 90.9056 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0582 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1644 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1519 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 119.218 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 128.6214 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.2988 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.6523 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 124.0409 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2062 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.461 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.3322 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.4102 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6746 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9114 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.517 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.4456 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0372 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.5876 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 26.8896 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -2.3814 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -160.9042 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.2344 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.2737 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.0553 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.016 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -23.6627 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 156.0523 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 177.107 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -3.178 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.0499 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.8966 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 65.9677 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -104.9788 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -29.3284 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 159.7251 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -51.4396 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) -173.9574 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 68.595 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 30.6248 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -148.3882 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -165.1091 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 15.8778 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -68.4322 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 112.5547 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) 106.3544 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -4.1714 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) 176.1196 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 174.8039 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -4.905 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.271 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.5512 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.6521 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.5256 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) -0.4226 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.6609 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 179.2687 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) 0.0303 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 1.123919 0.792507 0.000000 2 6 0 0.757143 1.989965 -0.598438 3 6 0 -0.127785 -0.386133 -1.676462 4 6 0 0.673503 -0.430551 -0.543336 5 1 0 1.858023 0.780750 0.808297 6 1 0 1.067238 -1.370861 -0.170558 7 1 0 -0.332715 -1.285605 -2.259925 8 1 0 1.174839 2.930650 -0.234475 9 8 0 1.204379 0.329418 -2.897759 10 8 0 3.311367 1.654013 -2.096788 11 16 0 1.950030 1.539942 -2.518376 12 6 0 -1.008083 0.791404 -1.909317 13 6 0 -0.499932 2.081737 -1.370001 14 6 0 -1.124689 3.254479 -1.553566 15 1 0 -0.763302 4.189399 -1.153339 16 1 0 -2.045929 3.361814 -2.105550 17 6 0 -2.178827 0.653752 -2.546232 18 1 0 -2.865689 1.471215 -2.716267 19 1 0 -2.535295 -0.287238 -2.940776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388005 0.000000 3 C 2.401350 2.755191 0.000000 4 C 1.412076 2.422587 1.388528 0.000000 5 H 1.091967 2.157091 3.388079 2.167314 0.000000 6 H 2.170821 3.402116 2.159981 1.085437 2.492575 7 H 3.398175 3.831147 1.091547 2.165703 4.299203 8 H 2.151564 1.091708 3.844113 3.412390 2.485193 9 O 2.935632 2.871291 1.943770 2.530354 3.790225 10 O 3.150181 2.980265 4.020776 3.703640 3.363676 11 S 2.753786 2.304704 2.955655 3.068085 3.413443 12 C 2.861979 2.504191 1.488536 2.487330 3.949697 13 C 2.485138 1.477826 2.514517 2.893426 3.463741 14 C 3.678466 2.460194 3.776636 4.222974 4.538095 15 H 4.053476 2.730783 4.648982 4.876520 4.726336 16 H 4.591581 3.465627 4.232080 4.921164 5.513006 17 C 4.172611 3.768194 2.458584 3.650081 5.250252 18 H 4.873984 4.228382 3.468004 4.567737 5.934033 19 H 4.817038 4.638141 2.721098 4.008072 5.873448 6 7 8 9 10 6 H 0.000000 7 H 2.516464 0.000000 8 H 4.303331 4.914466 0.000000 9 O 3.216735 2.319006 3.722951 0.000000 10 O 4.230407 4.684795 3.108499 2.614480 0.000000 11 S 3.842440 3.641626 2.784097 1.471494 1.429681 12 C 3.464914 2.212016 3.485200 2.466868 4.408729 13 C 3.976823 3.486964 2.194295 2.882593 3.903481 14 C 5.301983 4.662459 2.670711 3.973335 4.747123 15 H 5.935758 5.602286 2.486996 4.670570 4.890931 16 H 5.986169 4.955546 3.749689 4.515254 5.622925 17 C 4.503312 2.692806 4.666429 3.416847 5.598638 18 H 5.479594 3.771507 4.961362 4.231087 6.210732 19 H 4.671894 2.512300 5.607492 3.790419 6.218057 11 12 13 14 15 11 S 0.000000 12 C 3.111542 0.000000 13 C 2.759460 1.487965 0.000000 14 C 3.650259 2.491364 1.341395 0.000000 15 H 4.030523 3.489669 2.135075 1.079286 0.000000 16 H 4.411046 2.778964 2.137694 1.079301 1.799093 17 C 4.222981 1.339870 2.498269 2.976638 4.055202 18 H 4.820273 2.136355 2.789619 2.750088 3.775089 19 H 4.861599 2.135358 3.496009 4.056836 5.135676 16 17 18 19 16 H 0.000000 17 C 2.746900 0.000000 18 H 2.149266 1.081174 0.000000 19 H 3.775270 1.080831 1.803253 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 0.571929 -0.375443 1.729626 2 6 0 0.205153 0.822015 1.131188 3 6 0 -0.679775 -1.554083 0.053164 4 6 0 0.121513 -1.598501 1.186290 5 1 0 1.306033 -0.387200 2.537923 6 1 0 0.515248 -2.538811 1.559068 7 1 0 -0.884705 -2.453555 -0.530299 8 1 0 0.622849 1.762700 1.495151 9 8 0 0.652389 -0.838532 -1.168133 10 8 0 2.759377 0.486063 -0.367162 11 16 0 1.398040 0.371992 -0.788750 12 6 0 -1.560073 -0.376546 -0.179691 13 6 0 -1.051922 0.913787 0.359625 14 6 0 -1.676679 2.086529 0.176060 15 1 0 -1.315292 3.021449 0.576287 16 1 0 -2.597919 2.193864 -0.375924 17 6 0 -2.730817 -0.514198 -0.816606 18 1 0 -3.417679 0.303265 -0.986641 19 1 0 -3.087285 -1.455188 -1.211150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589934 0.9421916 0.8589636 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080789323424 -0.709484573745 3.268519645586 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 0.387683213674 1.553383127116 2.137635718074 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 -1.284588517084 -2.936791296913 0.100465593396 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 0.229626353429 -3.020729207399 2.241763407448 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 H5 Shell 5 S 6 bf 17 - 17 2.468044835671 -0.731702134383 4.795979609619 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 H6 Shell 6 S 6 bf 18 - 18 0.973677607683 -4.797657614495 2.946211735813 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 H7 Shell 7 S 6 bf 19 - 19 -1.671850155365 -4.636547027016 -1.002119685276 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 20 - 20 1.177014325179 3.331020125699 2.825426110578 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 O9 Shell 9 SP 6 bf 21 - 24 1.232836656224 -1.584595964431 -2.207451263519 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 O10 Shell 10 SP 6 bf 25 - 28 5.214467032610 0.918525677633 -0.693835433135 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 S11 Shell 11 SPD 6 bf 29 - 37 2.641912920200 0.702962821566 -1.490521294046 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 C12 Shell 12 SP 6 bf 38 - 41 -2.948110571416 -0.711568795023 -0.339566585277 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 C13 Shell 13 SP 6 bf 42 - 45 -1.987844258511 1.726807160249 0.679592953806 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 C14 Shell 14 SP 6 bf 46 - 49 -3.168463807449 3.942968407754 0.332705376223 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 -2.485541285157 5.709711139054 1.089024797210 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 -4.909355102726 4.145802225593 -0.710393213511 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 -5.160496112603 -0.971693296140 -1.543161505204 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 -6.458477127462 0.573087944872 -1.864481088209 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 -5.834123072465 -2.749906665405 -2.288741612577 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 347.7639355060 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\ytsTSoptts Endo.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) = 0.644064756011E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85087 -0.77493 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 1 1 C 1S 0.13054 -0.26552 -0.16743 0.38710 -0.13397 2 1PX -0.01134 0.06622 0.03451 -0.02425 0.00240 3 1PY 0.01379 0.00094 -0.01110 -0.04451 -0.13037 4 1PZ -0.05637 0.08341 0.03585 -0.05444 0.00744 5 2 C 1S 0.14410 -0.26348 -0.17422 0.14110 -0.34804 6 1PX 0.01458 0.06249 0.03113 0.09308 0.05650 7 1PY -0.04765 0.08563 0.03547 -0.13501 -0.03352 8 1PZ -0.03496 0.02211 -0.00343 0.08532 0.01380 9 3 C 1S 0.08928 -0.31017 -0.14151 0.10925 0.37114 10 1PX 0.02674 -0.01370 0.03191 0.12449 -0.05109 11 1PY 0.03928 -0.09045 -0.02803 -0.04168 0.01023 12 1PZ 0.01722 -0.04569 -0.04839 0.11697 -0.00381 13 4 C 1S 0.10127 -0.27313 -0.14396 0.35307 0.16301 14 1PX 0.00171 0.03621 0.02180 0.02677 -0.07560 15 1PY 0.04800 -0.09256 -0.04753 0.08848 -0.04915 16 1PZ -0.02356 0.05760 0.00837 0.00738 -0.09753 17 5 H 1S 0.03845 -0.07349 -0.05424 0.14774 -0.05679 18 6 H 1S 0.02617 -0.07595 -0.04268 0.13012 0.06589 19 7 H 1S 0.02158 -0.09744 -0.04472 0.02223 0.17207 20 8 H 1S 0.04681 -0.07392 -0.06399 0.03670 -0.16197 21 9 O 1S 0.38057 -0.21620 0.61733 -0.07591 0.03555 22 1PX 0.12131 0.03941 0.10597 -0.01916 -0.03749 23 1PY 0.16578 -0.03557 0.17023 -0.03688 -0.03339 24 1PZ 0.08654 -0.05816 0.03301 0.02402 0.02382 25 10 O 1S 0.46266 0.40690 -0.38589 -0.02776 0.07630 26 1PX -0.25084 -0.14060 0.09904 0.01003 -0.00910 27 1PY -0.04846 -0.00708 -0.02097 0.00250 -0.00684 28 1PZ -0.07100 -0.05437 0.01862 0.01521 -0.01369 29 11 S 1S 0.60943 0.10626 0.10003 -0.04458 -0.02021 30 1PX 0.12714 0.26910 -0.26946 -0.00179 0.05263 31 1PY -0.16398 0.07759 -0.24161 0.01689 -0.02020 32 1PZ 0.06209 0.02611 -0.14679 0.04503 -0.02514 33 1D 0 -0.04559 -0.01302 -0.01205 0.00825 -0.00666 34 1D+1 0.04292 0.02579 -0.00203 -0.00744 0.00661 35 1D-1 0.02213 -0.00052 0.02333 -0.00652 -0.00421 36 1D+2 0.03781 0.04199 -0.05626 -0.00152 0.00712 37 1D-2 0.05140 -0.00477 0.04214 -0.00734 0.00321 38 12 C 1S 0.07719 -0.33118 -0.20271 -0.31864 0.28880 39 1PX 0.03659 -0.05968 0.00521 0.13756 -0.07027 40 1PY 0.00483 -0.00401 -0.01204 -0.08995 -0.19272 41 1PZ 0.01454 -0.03319 -0.02213 0.06774 -0.07194 42 13 C 1S 0.09593 -0.31220 -0.20568 -0.29255 -0.33513 43 1PX 0.03573 -0.02285 0.00694 0.14016 -0.05899 44 1PY -0.02633 0.06632 0.01796 -0.06303 -0.17932 45 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06566 46 14 C 1S 0.02725 -0.13590 -0.11834 -0.31355 -0.33671 47 1PX 0.01406 -0.03617 -0.02340 -0.02109 -0.08535 48 1PY -0.01846 0.07561 0.05402 0.10385 0.07288 49 1PZ 0.00299 -0.00849 -0.00912 0.00722 -0.03916 50 15 H 1S 0.00969 -0.04320 -0.04043 -0.10476 -0.14794 51 16 H 1S 0.00721 -0.04804 -0.04422 -0.14004 -0.10425 52 17 C 1S 0.01832 -0.14982 -0.12289 -0.34722 0.30606 53 1PX 0.01551 -0.07821 -0.04867 -0.08865 0.09071 54 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 55 1PZ 0.00751 -0.04283 -0.03231 -0.05187 0.03915 56 18 H 1S 0.00558 -0.05133 -0.04642 -0.15121 0.08966 57 19 H 1S 0.00530 -0.04991 -0.04145 -0.11962 0.14040 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85087 -0.77493 -0.74984 -0.71957 1 1 C 1S 0.29092 0.27487 -0.05403 -0.15733 0.20189 2 1PX 0.03890 0.05563 0.02952 -0.02268 0.10866 3 1PY 0.18132 -0.22783 0.22436 -0.04601 0.08966 4 1PZ 0.02149 0.06794 -0.00062 -0.07960 0.08433 5 2 C 1S 0.27441 -0.24968 0.27635 0.03107 -0.13714 6 1PX 0.11089 0.08294 0.11756 0.00699 0.19291 7 1PY -0.09731 -0.06291 0.14271 0.07556 -0.14519 8 1PZ 0.10493 0.08885 0.10133 -0.12689 0.12189 9 3 C 1S -0.33715 -0.19088 0.25704 0.01044 0.12449 10 1PX -0.09981 0.10035 -0.00880 0.02741 -0.19028 11 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 12 1PZ -0.08858 0.09585 -0.09856 0.12719 -0.14076 13 4 C 1S -0.25410 0.31610 -0.10311 0.12730 -0.23284 14 1PX 0.10198 0.13686 -0.08784 -0.03475 -0.00722 15 1PY 0.12112 0.02046 -0.09796 -0.09384 0.15078 16 1PZ 0.15129 0.15804 -0.14988 -0.04453 0.01532 17 5 H 1S 0.15098 0.17475 -0.01386 -0.11612 0.17396 18 6 H 1S -0.12290 0.19086 -0.04565 0.08864 -0.18385 19 7 H 1S -0.14885 -0.08235 0.24118 -0.00372 0.06485 20 8 H 1S 0.11844 -0.10620 0.24489 0.03015 -0.06851 21 9 O 1S -0.03829 0.04952 0.10083 -0.46685 -0.17066 22 1PX 0.03846 0.07467 -0.06039 0.15655 0.00901 23 1PY 0.04798 0.00618 -0.09030 0.24144 0.09268 24 1PZ -0.03249 -0.03576 0.01855 0.06527 0.03344 25 10 O 1S -0.07648 0.00481 0.03271 -0.46370 -0.18806 26 1PX -0.00414 0.01110 0.01140 -0.22391 -0.10931 27 1PY 0.00241 -0.01338 0.00990 -0.00802 -0.01130 28 1PZ 0.01258 -0.01124 0.02393 -0.05696 -0.02899 29 11 S 1S 0.03622 -0.02967 -0.05022 0.48303 0.18348 30 1PX -0.03574 0.03716 0.00149 -0.07598 -0.00605 31 1PY 0.00529 -0.05086 0.02055 0.04413 0.00631 32 1PZ 0.02398 -0.05017 0.04852 0.00858 -0.00181 33 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 34 1D+1 -0.00347 0.00693 -0.00345 -0.00858 0.00190 35 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 36 1D+2 -0.00693 -0.00903 -0.00031 -0.01231 0.00126 37 1D-2 -0.00058 0.00461 -0.00454 -0.00297 0.00176 38 12 C 1S 0.11435 -0.15249 -0.23523 -0.09437 0.19072 39 1PX -0.19106 -0.21738 -0.07345 -0.05182 0.08651 40 1PY 0.01445 0.05181 -0.27501 -0.00462 -0.16357 41 1PZ -0.09954 -0.09090 -0.11060 -0.01135 -0.00698 42 13 C 1S -0.13671 -0.13256 -0.22265 -0.01145 -0.20527 43 1PX 0.08552 -0.19026 0.12506 0.08284 -0.15208 44 1PY -0.14357 0.18820 0.25557 0.04206 -0.01522 45 1PZ 0.03762 -0.06495 0.12041 0.01187 -0.10742 46 14 C 1S -0.31829 0.32230 0.18890 -0.03291 0.23911 47 1PX -0.02456 -0.07424 0.01265 0.03135 -0.14371 48 1PY 0.02427 0.04528 0.17898 0.01042 0.16591 49 1PZ -0.00798 -0.03195 0.03870 0.00524 -0.06507 50 15 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 51 16 H 1S -0.12580 0.20262 0.08859 -0.02819 0.20767 52 17 C 1S 0.36803 0.26029 0.17633 0.10771 -0.22134 53 1PX 0.01917 -0.08248 -0.11022 -0.07719 0.20028 54 1PY 0.00185 0.03998 -0.12433 -0.01253 -0.03571 55 1PZ 0.01034 -0.03102 -0.08885 -0.03641 0.08853 56 18 H 1S 0.15699 0.17644 0.08392 0.07623 -0.19596 57 19 H 1S 0.16220 0.12232 0.18651 0.08044 -0.14875 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.03604 0.01078 -0.17101 -0.06858 -0.00834 2 1PX -0.21684 0.13290 -0.10666 0.15205 0.15645 3 1PY 0.05256 0.25674 0.10004 -0.18474 0.02353 4 1PZ -0.29299 0.01496 -0.11519 -0.09937 0.09059 5 2 C 1S -0.02102 0.01772 0.19868 -0.00614 -0.02197 6 1PX -0.04027 0.23094 0.13738 0.13689 0.08561 7 1PY -0.28385 -0.08675 0.15145 0.12905 0.05499 8 1PZ -0.06880 0.11495 0.11181 -0.24836 -0.05046 9 3 C 1S -0.01957 0.09417 -0.12953 -0.10194 0.04282 10 1PX 0.13307 0.20468 0.04226 0.13312 -0.05159 11 1PY 0.20434 -0.23601 0.06871 0.13842 0.00169 12 1PZ 0.13768 -0.01694 0.23038 -0.21487 0.02396 13 4 C 1S -0.05229 -0.06447 0.17657 0.04271 -0.02844 14 1PX -0.12414 -0.04554 -0.05891 0.27184 0.00268 15 1PY 0.30009 -0.15707 -0.19108 -0.01449 -0.09609 16 1PZ -0.18099 -0.22288 -0.01384 0.05136 -0.02305 17 5 H 1S -0.25734 0.07050 -0.19354 -0.01335 0.12132 18 6 H 1S -0.25815 -0.00491 0.17985 0.10763 0.03735 19 7 H 1S -0.18361 0.15476 -0.20194 -0.06586 0.01296 20 8 H 1S -0.18854 0.03512 0.24723 0.05790 0.02997 21 9 O 1S -0.02231 0.02100 0.01664 0.08216 -0.25920 22 1PX -0.04842 -0.04878 0.10747 -0.35974 0.10650 23 1PY 0.00069 -0.11718 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0.16572 38 12 C 1S 0.00000 0.00000 1.10002 39 1PX 0.00000 0.00000 0.00000 0.96569 40 1PY 0.00000 0.00000 0.00000 0.00000 0.96929 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 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 1PZ 0.97306 42 13 C 1S 0.00000 1.08530 43 1PX 0.00000 0.00000 0.93229 44 1PY 0.00000 0.00000 0.00000 0.94339 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.93960 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 1.12079 47 1PX 0.00000 1.11312 48 1PY 0.00000 0.00000 1.06566 49 1PZ 0.00000 0.00000 0.00000 1.10117 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83868 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 0.83810 52 17 C 1S 0.00000 1.12359 53 1PX 0.00000 0.00000 1.03871 54 1PY 0.00000 0.00000 0.00000 1.14753 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.01776 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 0.83967 57 19 H 1S 0.00000 0.84180 Gross orbital populations: 1 1 1 C 1S 1.11121 2 1PX 0.96954 3 1PY 0.95411 4 1PZ 0.96208 5 2 C 1S 1.12156 6 1PX 1.06003 7 1PY 1.07338 8 1PZ 1.09465 9 3 C 1S 1.12800 10 1PX 0.85591 11 1PY 0.99628 12 1PZ 0.89696 13 4 C 1S 1.10465 14 1PX 1.12404 15 1PY 1.06629 16 1PZ 1.05875 17 5 H 1S 0.85343 18 6 H 1S 0.82742 19 7 H 1S 0.85487 20 8 H 1S 0.82859 21 9 O 1S 1.88900 22 1PX 1.56518 23 1PY 1.57743 24 1PZ 1.59256 25 10 O 1S 1.87575 26 1PX 1.44263 27 1PY 1.66680 28 1PZ 1.64354 29 11 S 1S 1.87618 30 1PX 0.78379 31 1PY 0.86206 32 1PZ 0.82473 33 1D 0 0.05997 34 1D+1 0.09231 35 1D-1 0.03755 36 1D+2 0.10783 37 1D-2 0.16572 38 12 C 1S 1.10002 39 1PX 0.96569 40 1PY 0.96929 41 1PZ 0.97306 42 13 C 1S 1.08530 43 1PX 0.93229 44 1PY 0.94339 45 1PZ 0.93960 46 14 C 1S 1.12079 47 1PX 1.11312 48 1PY 1.06566 49 1PZ 1.10117 50 15 H 1S 0.83868 51 16 H 1S 0.83810 52 17 C 1S 1.12359 53 1PX 1.03871 54 1PY 1.14753 55 1PZ 1.01776 56 18 H 1S 0.83967 57 19 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349619 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877154 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853427 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827419 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828594 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.624172 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628716 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008056 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900574 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400743 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838101 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327593 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841805 Mulliken charges: 1 1 C 0.003053 2 C -0.349619 3 C 0.122846 4 C -0.353728 5 H 0.146573 6 H 0.172581 7 H 0.145130 8 H 0.171406 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008056 13 C 0.099426 14 C -0.400743 15 H 0.161325 16 H 0.161899 17 C -0.327593 18 H 0.160330 19 H 0.158195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149626 2 C -0.178213 3 C 0.267976 4 C -0.181147 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008056 13 C 0.099426 14 C -0.077519 17 C -0.009068 APT charges: 1 1 C 0.309327 2 C -0.612206 3 C 0.338989 4 C -0.744406 5 H 0.163270 6 H 0.217041 7 H 0.145198 8 H 0.185958 9 O -0.566430 10 O -0.762102 11 S 1.275763 12 C -0.023506 13 C 0.219095 14 C -0.519243 15 H 0.218233 16 H 0.170384 17 C -0.397947 18 H 0.166717 19 H 0.215838 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472597 2 C -0.426248 3 C 0.484187 4 C -0.527365 9 O -0.566430 10 O -0.762102 11 S 1.275763 12 C -0.023506 13 C 0.219095 14 C -0.130625 17 C -0.015393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4734 Y= 0.3398 Z= 0.0833 Tot= 2.4980 N-N= 3.477639355060D+02 E-N=-6.237552494036D+02 KE=-3.449016002856D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.928052 2 O -1.109373 -1.039657 3 O -1.070076 -0.910539 4 O -1.018441 -1.022801 5 O -0.994998 -1.003383 6 O -0.902407 -0.909157 7 O -0.850865 -0.862411 8 O -0.774927 -0.775803 9 O -0.749835 -0.639448 10 O -0.719569 -0.713594 11 O -0.636362 -0.628321 12 O -0.612130 -0.580055 13 O -0.603503 -0.608352 14 O -0.586172 -0.493920 15 O -0.547632 -0.401870 16 O -0.543869 -0.468388 17 O -0.528234 -0.520688 18 O -0.521178 -0.435082 19 O -0.514941 -0.520543 20 O -0.494124 -0.478171 21 O -0.473588 -0.384953 22 O -0.457195 -0.441316 23 O -0.444290 -0.383733 24 O -0.437599 -0.394232 25 O -0.426619 -0.333403 26 O -0.405899 -0.387219 27 O -0.375555 -0.363645 28 O -0.350528 -0.278936 29 O -0.314147 -0.337407 30 V -0.032867 -0.297182 31 V -0.015012 -0.161499 32 V 0.014976 -0.156402 33 V 0.024353 -0.268685 34 V 0.047546 -0.207635 35 V 0.079106 -0.202488 36 V 0.097067 -0.079959 37 V 0.130775 -0.220408 38 V 0.134643 -0.223523 39 V 0.148238 -0.239214 40 V 0.163230 -0.183419 41 V 0.169325 -0.213325 42 V 0.184614 -0.243098 43 V 0.193203 -0.210278 44 V 0.202715 -0.185517 45 V 0.207491 -0.241324 46 V 0.209037 -0.240920 47 V 0.211126 -0.227798 48 V 0.215961 -0.239397 49 V 0.219392 -0.240668 50 V 0.221907 -0.234894 51 V 0.226223 -0.247095 52 V 0.233672 -0.249046 53 V 0.269974 -0.070486 54 V 0.280102 -0.125986 55 V 0.285789 -0.105898 56 V 0.291397 -0.109245 57 V 0.322462 -0.042691 Total kinetic energy from orbitals=-3.449016002856D+01 Exact polarizability: 120.751 11.413 119.322 18.425 3.485 76.844 Approx polarizability: 95.261 15.576 98.087 20.912 3.371 65.969 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 --- -453.5551 -2.2203 -1.5542 -0.5764 0.1834 0.2550 Low frequencies --- 0.5332 57.3853 91.8940 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2380162 41.3852977 34.3988341 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 -- -453.5551 57.3853 91.8940 Red. masses -- 9.1966 3.7856 7.4140 Frc consts -- 1.1146 0.0073 0.0369 IR Inten -- 35.5276 0.1063 6.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 4 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 5 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 6 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 7 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 10 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 11 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 12 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 13 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 14 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 15 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 16 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 17 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 18 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 19 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7985 175.8276 223.0799 Red. masses -- 6.3129 10.7342 5.6745 Frc consts -- 0.0791 0.1955 0.1664 IR Inten -- 4.2282 6.3263 16.4642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 0.01 0.01 -0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 4 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 5 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 6 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 7 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 0.07 0.01 -0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 10 8 0.09 0.22 0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 11 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 12 6 -0.06 0.04 -0.05 0.04 0.02 0.03 0.10 0.08 -0.03 13 6 -0.04 0.03 -0.05 0.06 0.03 0.00 -0.04 0.09 0.09 14 6 -0.15 0.01 0.17 0.10 0.05 0.01 -0.05 0.07 0.00 15 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 16 1 -0.23 0.01 0.30 0.08 0.08 0.06 0.06 0.05 -0.19 17 6 -0.19 0.03 0.18 0.05 0.07 0.01 0.06 0.01 0.06 18 1 -0.24 0.02 0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 19 1 -0.26 0.03 0.25 0.00 0.08 0.02 0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7845 307.3456 329.3014 Red. masses -- 4.4658 12.7282 2.6942 Frc consts -- 0.1803 0.7084 0.1721 IR Inten -- 0.1903 57.4200 7.4796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 0.07 -0.03 -0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 0.07 -0.01 -0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 4 6 -0.19 -0.01 0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 5 1 -0.37 -0.01 0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 6 1 -0.36 -0.02 0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 7 1 0.18 0.00 -0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 8 1 0.15 -0.04 -0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 9 8 0.03 0.05 -0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 10 8 -0.05 -0.06 0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 11 16 -0.01 0.08 -0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 12 6 0.10 0.00 -0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 13 6 0.10 0.00 -0.07 0.00 0.00 -0.01 -0.07 0.04 -0.01 14 6 0.06 0.00 0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 15 1 0.06 -0.05 0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 16 1 0.03 0.05 0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 17 6 0.04 -0.10 0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 18 1 -0.02 -0.15 0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 19 1 0.05 -0.15 0.18 -0.20 0.23 0.03 0.22 -0.36 0.03 10 11 12 A A A Frequencies -- 340.2088 402.0552 429.1354 Red. masses -- 11.7710 2.5725 3.0362 Frc consts -- 0.8027 0.2450 0.3294 IR Inten -- 82.0731 0.1828 7.8805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 0.05 -0.01 -0.06 2 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 -0.07 0.01 0.09 3 6 0.01 0.08 -0.03 0.03 -0.05 0.02 -0.04 -0.05 0.03 4 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 0.03 -0.03 -0.03 5 1 0.16 -0.11 -0.13 -0.25 0.17 0.25 0.12 -0.02 -0.12 6 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 0.05 -0.01 -0.02 7 1 0.02 0.11 -0.10 0.10 -0.09 0.06 -0.13 -0.10 0.13 8 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 -0.16 0.01 0.21 9 8 -0.13 0.00 0.42 0.00 0.00 0.03 -0.10 0.03 0.15 10 8 0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 0.01 11 16 0.19 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 -0.01 12 6 -0.16 0.00 0.14 -0.07 -0.12 -0.03 0.12 0.03 -0.20 13 6 -0.15 -0.03 0.21 -0.04 -0.12 -0.08 0.11 0.04 -0.19 14 6 0.03 0.03 -0.06 0.12 -0.01 0.08 -0.02 0.01 0.06 15 1 0.13 0.04 -0.19 0.35 -0.13 0.16 -0.27 -0.09 0.50 16 1 0.09 0.06 -0.15 0.08 0.24 0.20 0.12 0.07 -0.17 17 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 -0.02 0.05 18 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 0.09 0.02 -0.13 19 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 -0.22 -0.11 0.46 13 14 15 A A A Frequencies -- 454.9093 492.4409 550.1945 Red. masses -- 2.7986 3.6324 3.5555 Frc consts -- 0.3412 0.5190 0.6341 IR Inten -- 7.2997 3.6388 2.4832 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 5 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 6 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 10 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 11 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 12 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 13 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 14 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 15 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 18 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 17 18 A A A Frequencies -- 599.2502 604.6195 721.5869 Red. masses -- 1.1493 1.4052 3.4749 Frc consts -- 0.2432 0.3027 1.0660 IR Inten -- 6.5154 4.0045 4.1263 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 3 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 4 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 5 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 6 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 7 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 -0.09 -0.06 0.08 -0.23 0.03 0.33 9 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 13 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 14 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 15 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 16 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 17 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 18 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 19 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 19 20 21 A A A Frequencies -- 783.7393 824.2780 840.9482 Red. masses -- 1.3368 5.2224 3.0405 Frc consts -- 0.4838 2.0906 1.2669 IR Inten -- 115.6807 0.1230 1.2015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 6 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 10 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 11 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 13 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 14 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 15 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 16 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 17 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 18 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 19 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5417 920.2332 945.9346 Red. masses -- 2.6208 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6639 4.4277 7.6740 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 3 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 4 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 5 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 6 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 8 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 -0.16 -0.01 0.05 9 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 10 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 11 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 13 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 14 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 15 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 16 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 17 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 18 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 19 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 25 26 27 A A A Frequencies -- 950.0931 981.7917 988.0797 Red. masses -- 1.5577 1.6255 1.5649 Frc consts -- 0.8285 0.9232 0.9001 IR Inten -- 3.4850 13.3973 44.1423 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 6 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 9 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 10 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 11 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 12 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 13 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 14 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 15 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 16 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 17 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 18 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 19 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0093 1039.1564 1137.3154 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1301 115.9500 13.2742 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 6 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 7 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 8 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 13 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 14 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 15 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 16 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 17 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 18 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 19 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7198 1160.5591 1182.5684 Red. masses -- 1.4848 11.1895 1.0783 Frc consts -- 1.1503 8.8796 0.8885 IR Inten -- 40.8853 200.9952 2.6773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 -0.05 -0.02 -0.02 0.02 -0.01 3 6 -0.01 -0.07 -0.05 0.08 0.00 -0.05 -0.02 -0.01 -0.02 4 6 0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 -0.02 0.01 5 1 0.01 0.49 0.00 -0.01 0.23 0.01 0.05 0.70 -0.01 6 1 0.33 0.28 0.39 0.23 0.21 0.28 -0.31 -0.32 -0.43 7 1 -0.30 0.16 -0.28 -0.33 0.07 -0.01 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 0.08 -0.17 0.26 0.15 -0.10 0.13 9 8 0.00 -0.01 -0.01 0.11 0.21 0.08 0.00 0.00 0.00 10 8 -0.04 0.00 -0.01 0.53 0.05 0.16 0.00 0.00 0.00 11 16 0.02 0.01 0.01 -0.33 -0.14 -0.11 0.00 0.00 0.00 12 6 -0.02 0.10 0.00 -0.02 0.04 0.02 0.00 -0.03 0.00 13 6 0.07 0.03 0.05 0.02 0.01 0.01 0.04 0.03 0.03 14 6 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 15 1 0.16 -0.13 0.07 0.05 -0.06 0.05 0.05 -0.03 0.02 16 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 17 6 -0.01 -0.05 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 18 1 0.08 0.06 0.04 0.01 0.01 -0.03 -0.03 -0.02 -0.02 19 1 -0.20 0.07 -0.09 -0.10 0.04 -0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5185 1305.5601 1328.9136 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3004 15.3237 17.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 2 6 0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 3 6 0.01 0.03 0.02 0.05 -0.08 0.03 0.01 0.02 0.03 4 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 0.04 -0.01 5 1 0.01 0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 6 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 7 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 8 1 0.47 -0.33 0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.12 -0.02 0.01 0.06 0.01 0.04 -0.07 0.01 13 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 0.07 0.01 0.04 14 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 15 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 16 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 17 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.02 0.01 0.02 18 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 19 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 37 38 39 A A A Frequencies -- 1344.2648 1371.2718 1435.2618 Red. masses -- 1.3859 2.4111 4.2107 Frc consts -- 1.4756 2.6712 5.1105 IR Inten -- 5.1374 31.9728 6.5318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 6 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 7 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 13 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 14 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 16 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 17 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 18 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 19 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9890 1604.9386 1763.8560 Red. masses -- 10.2213 8.7251 9.9427 Frc consts -- 13.5498 13.2415 18.2256 IR Inten -- 258.5998 48.7911 7.7253 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 7 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 13 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 14 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 15 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 16 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 17 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 18 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 19 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.07 0.09 0.05 43 44 45 A A A Frequencies -- 1768.2044 2723.4194 2729.5722 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0076 37.1007 41.5846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 6 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 15 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 16 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 17 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 18 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 19 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1286 2739.2879 2750.1069 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5424 34.8923 135.0965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 6 1 0.06 -0.14 0.06 -0.04 0.08 -0.04 -0.07 0.18 -0.07 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.12 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 15 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2522 2780.3000 2790.1344 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4987 217.5227 151.8230 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 6 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 7 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 15 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 16 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 17 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 18 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 19 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 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 -- 1157.632391915.471482101.06833 X 0.99861 -0.02359 0.04718 Y 0.02258 0.99950 0.02197 Z -0.04767 -0.02087 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55899 0.94219 0.85896 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.9 (Joules/Mol) 82.43306 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.21 209.77 252.98 320.96 (Kelvin) 376.65 442.20 473.79 489.48 578.47 617.43 654.51 708.51 791.61 862.19 869.91 1038.20 1127.62 1185.95 1209.94 1242.44 1324.01 1360.99 1366.97 1412.58 1421.62 1476.20 1495.11 1636.34 1649.87 1669.78 1701.45 1790.58 1878.41 1912.01 1934.09 1972.95 2065.02 2158.15 2309.15 2537.79 2544.05 3918.39 3927.24 3936.67 3941.22 3956.79 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103095D-43 -43.986763 -101.283264 Total V=0 0.273539D+17 16.437019 37.847635 Vib (Bot) 0.155860D-57 -57.807267 -133.106150 Vib (Bot) 1 0.359960D+01 0.556254 1.280823 Vib (Bot) 2 0.223667D+01 0.349602 0.804988 Vib (Bot) 3 0.139241D+01 0.143768 0.331038 Vib (Bot) 4 0.114394D+01 0.058404 0.134481 Vib (Bot) 5 0.885543D+00 -0.052790 -0.121554 Vib (Bot) 6 0.741300D+00 -0.130006 -0.299350 Vib (Bot) 7 0.616190D+00 -0.210285 -0.484200 Vib (Bot) 8 0.567646D+00 -0.245923 -0.566258 Vib (Bot) 9 0.545725D+00 -0.263026 -0.605640 Vib (Bot) 10 0.442645D+00 -0.353944 -0.814986 Vib (Bot) 11 0.406297D+00 -0.391157 -0.900672 Vib (Bot) 12 0.375464D+00 -0.425431 -0.979592 Vib (Bot) 13 0.335984D+00 -0.473681 -1.090691 Vib (Bot) 14 0.285178D+00 -0.544884 -1.254643 Vib (Bot) 15 0.249370D+00 -0.603156 -1.388818 Vib (Bot) 16 0.245791D+00 -0.609435 -1.403275 Vib (V=0) 0.413538D+03 2.616515 6.024748 Vib (V=0) 1 0.413416D+01 0.616387 1.419284 Vib (V=0) 2 0.279188D+01 0.445896 1.026714 Vib (V=0) 3 0.197946D+01 0.296547 0.682826 Vib (V=0) 4 0.174844D+01 0.242651 0.558725 Vib (V=0) 5 0.151695D+01 0.180971 0.416702 Vib (V=0) 6 0.139416D+01 0.144313 0.332293 Vib (V=0) 7 0.129353D+01 0.111777 0.257375 Vib (V=0) 8 0.125645D+01 0.099146 0.228293 Vib (V=0) 9 0.124015D+01 0.093473 0.215229 Vib (V=0) 10 0.116778D+01 0.067362 0.155108 Vib (V=0) 11 0.114426D+01 0.058526 0.134762 Vib (V=0) 12 0.112528D+01 0.051260 0.118031 Vib (V=0) 13 0.110240D+01 0.042339 0.097489 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024787 0.057075 Vib (V=0) 16 0.105715D+01 0.024135 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772662D+06 5.887990 13.557597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003615 -0.000047656 0.000025684 2 6 0.000018773 0.000034781 -0.000008974 3 6 -0.000003625 0.000000365 -0.000009310 4 6 -0.000004583 0.000009569 0.000006864 5 1 -0.000000124 -0.000000852 0.000001068 6 1 0.000001791 -0.000000546 -0.000001071 7 1 0.000004902 0.000006145 -0.000001980 8 1 -0.000006001 0.000008606 0.000013150 9 8 -0.000007520 -0.000018148 0.000007050 10 8 -0.000002365 0.000000215 0.000018737 11 16 0.000000599 0.000011002 -0.000049950 12 6 0.000008292 -0.000005718 0.000008993 13 6 -0.000014387 0.000004296 -0.000009396 14 6 0.000001163 -0.000002465 0.000000251 15 1 0.000000030 0.000000104 0.000000007 16 1 -0.000000300 0.000000059 -0.000000474 17 6 -0.000000027 0.000000266 -0.000000275 18 1 -0.000000143 0.000000149 -0.000000177 19 1 -0.000000091 -0.000000173 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049950 RMS 0.000012645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039757 RMS 0.000012503 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 --- -0.06419 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06072 0.07779 0.07987 0.08516 0.08589 Eigenvalues --- 0.09255 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14121 0.14727 0.14868 0.16121 Eigenvalues --- 0.18474 0.22919 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27185 0.27652 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37732 0.39067 0.45014 Eigenvalues --- 0.49936 0.53990 0.61819 0.75673 0.76880 Eigenvalues --- 0.83800 Eigenvectors required to have negative eigenvalues: R8 R11 D2 D9 D4 1 0.77748 -0.21974 -0.18900 0.18254 -0.16067 R2 R1 D17 R6 D22 1 0.15874 -0.15187 0.14973 -0.14618 -0.14249 Angle between quadratic step and forces= 63.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024067 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62295 0.00004 0.00000 0.00005 0.00005 2.62300 R2 2.66844 -0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R5 2.79269 0.00002 0.00000 0.00001 0.00001 2.79270 R6 2.62394 0.00001 0.00000 0.00000 0.00000 2.62393 R7 2.06273 0.00000 0.00000 -0.00002 -0.00002 2.06271 R8 3.67319 0.00001 0.00000 -0.00014 -0.00014 3.67305 R9 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R10 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R12 2.70171 0.00000 0.00000 0.00001 0.00001 2.70171 R13 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.09099 -0.00001 0.00000 0.00002 0.00002 2.09101 A2 2.10143 0.00000 0.00000 -0.00002 -0.00002 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09270 0.00001 0.00000 -0.00001 -0.00001 2.09269 A5 2.09838 -0.00002 0.00000 -0.00001 -0.00001 2.09838 A6 2.03310 0.00001 0.00000 0.00000 0.00000 2.03309 A7 2.11553 0.00000 0.00000 0.00004 0.00004 2.11557 A8 1.70018 0.00004 0.00000 0.00007 0.00007 1.70025 A9 2.08776 -0.00001 0.00000 -0.00005 -0.00005 2.08770 A10 1.66711 -0.00002 0.00000 -0.00021 -0.00021 1.66690 A11 2.04567 0.00001 0.00000 0.00002 0.00002 2.04569 A12 1.58660 -0.00001 0.00000 0.00012 0.00012 1.58672 A13 2.06050 0.00002 0.00000 0.00002 0.00002 2.06052 A14 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A15 2.11450 -0.00001 0.00000 -0.00001 -0.00001 2.11449 A16 2.08075 0.00004 0.00000 0.00002 0.00002 2.08077 A17 2.24487 0.00001 0.00000 0.00000 0.00000 2.24486 A18 2.01234 0.00001 0.00000 0.00003 0.00003 2.01237 A19 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10576 A20 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16491 A21 2.01073 0.00001 0.00000 0.00000 0.00000 2.01072 A22 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A23 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A24 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15391 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -3.04713 -0.00001 0.00000 -0.00013 -0.00013 -3.04726 D2 0.46931 0.00000 0.00000 -0.00008 -0.00008 0.46924 D3 -0.04156 -0.00001 0.00000 -0.00014 -0.00014 -0.04170 D4 -2.80831 0.00000 0.00000 -0.00008 -0.00008 -2.80839 D5 0.00409 0.00000 0.00000 -0.00003 -0.00003 0.00406 D6 2.98929 0.00000 0.00000 -0.00009 -0.00009 2.98920 D7 -3.00293 -0.00001 0.00000 -0.00002 -0.00002 -3.00296 D8 -0.01773 0.00000 0.00000 -0.00009 -0.00009 -0.01782 D9 -0.41299 0.00000 0.00000 0.00024 0.00024 -0.41275 D10 2.72363 0.00000 0.00000 0.00026 0.00026 2.72388 D11 3.09110 0.00001 0.00000 0.00030 0.00030 3.09140 D12 -0.05547 0.00000 0.00000 0.00032 0.00032 -0.05515 D13 2.91557 0.00001 0.00000 -0.00004 -0.00004 2.91553 D14 -0.06801 0.00000 0.00000 0.00002 0.00002 -0.06798 D15 1.15135 0.00001 0.00000 0.00015 0.00015 1.15151 D16 -1.83223 0.00001 0.00000 0.00022 0.00022 -1.83201 D17 -0.51188 0.00000 0.00000 -0.00002 -0.00002 -0.51189 D18 2.78773 -0.00001 0.00000 0.00005 0.00005 2.78777 D19 -0.89779 -0.00002 0.00000 -0.00035 -0.00035 -0.89814 D20 -3.03613 -0.00002 0.00000 -0.00035 -0.00035 -3.03648 D21 1.19721 -0.00003 0.00000 -0.00037 -0.00037 1.19683 D22 0.53450 0.00000 0.00000 0.00019 0.00019 0.53469 D23 -2.58986 0.00001 0.00000 0.00020 0.00020 -2.58967 D24 -2.88170 0.00000 0.00000 0.00021 0.00021 -2.88149 D25 0.27712 0.00000 0.00000 0.00022 0.00022 0.27734 D26 -1.19437 -0.00003 0.00000 0.00004 0.00004 -1.19432 D27 1.96445 -0.00003 0.00000 0.00005 0.00005 1.96450 D28 1.85623 -0.00004 0.00000 -0.00036 -0.00036 1.85587 D29 -0.07281 -0.00001 0.00000 -0.00028 -0.00028 -0.07309 D30 3.07387 0.00000 0.00000 -0.00030 -0.00030 3.07357 D31 3.05090 -0.00001 0.00000 -0.00029 -0.00029 3.05061 D32 -0.08561 0.00000 0.00000 -0.00031 -0.00031 -0.08592 D33 3.11142 0.00000 0.00000 -0.00003 -0.00003 3.11138 D34 -0.02707 0.00000 0.00000 -0.00002 -0.00002 -0.02709 D35 -0.01138 0.00000 0.00000 -0.00002 -0.00002 -0.01140 D36 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13331 D37 -0.00738 0.00000 0.00000 -0.00003 -0.00003 -0.00740 D38 -3.13568 0.00000 0.00000 -0.00003 -0.00003 -3.13571 D39 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D40 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-3.279757D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9438 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4297 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,17) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8051 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4032 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3363 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9028 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2285 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.4878 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.211 -DE/DX = 0.0 ! ! A8 A(4,3,9) 97.4129 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6196 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.5184 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2081 -DE/DX = 0.0 ! ! A12 A(9,3,12) 90.9056 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0582 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1644 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1519 -DE/DX = 0.0 ! ! A16 A(3,9,11) 119.218 -DE/DX = 0.0 ! ! A17 A(9,11,10) 128.6214 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.2988 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.6523 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.0409 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2062 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.461 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3322 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.4102 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6746 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.517 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.4456 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0372 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.5876 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 26.8896 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3814 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -160.9042 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2344 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2737 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0553 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.016 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -23.6627 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 156.0523 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 177.107 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -3.178 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0499 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.8966 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 65.9677 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -104.9788 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -29.3284 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 159.7251 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -51.4396 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) -173.9574 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 68.595 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 30.6248 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -148.3882 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -165.1091 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 15.8778 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -68.4322 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 112.5547 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) 106.3544 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -4.1714 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) 176.1196 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 174.8039 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -4.905 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.271 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.5512 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.6521 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5256 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) -0.4226 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.6609 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.2687 -DE/DX = 0.0 ! ! 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