Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3328. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_TS_DA_ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine 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=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------- EX3_TS_DA_ENDO -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.3849 1.27993 0. C -3.44533 1.00816 -0.79596 C -4.41249 2.04132 -1.16393 C -4.19285 3.38698 -0.64019 C -3.04845 3.6056 0.23732 C -2.17905 2.61112 0.53354 H -5.75391 0.6977 -2.1628 H -1.6601 0.51078 0.26651 H -3.61448 0.0085 -1.19435 C -5.54838 1.71347 -1.85592 C -5.1162 4.37991 -0.84047 H -2.91647 4.61136 0.63709 H -1.3162 2.77423 1.17512 H -5.83791 4.37709 -1.65082 S -7.00272 2.11987 0.038 O -6.69472 3.53384 0.13098 O -6.76355 1.04101 0.93334 H -6.15319 2.43821 -2.3834 H -5.08043 5.31737 -0.29799 Add virtual bond connecting atoms O16 and C11 Dist= 3.85D+00. Add virtual bond connecting atoms O16 and H14 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4488 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4623 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4606 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3699 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4586 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3537 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0375 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.1494 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4501 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4222 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8214 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5418 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6362 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6231 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3984 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9781 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4675 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4284 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7572 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1517 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9124 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5231 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6965 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9893 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3108 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2084 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9006 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.7372 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.353 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6445 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.7299 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 98.7099 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.0931 calculate D2E/DX2 analytically ! ! A25 A(14,11,19) 113.4551 calculate D2E/DX2 analytically ! ! A26 A(16,11,19) 98.4022 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.5736 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.6081 calculate D2E/DX2 analytically ! ! A29 A(14,16,15) 114.4596 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8079 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3998 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4691 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3231 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1792 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4659 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9127 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2675 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0515 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.3034 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7496 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.8956 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.4628 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1265 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.798 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.8657 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.099 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -162.7346 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.1634 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 24.201 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.1387 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.5323 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8321 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.8389 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -23.2772 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.4035 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 167.1015 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 164.2328 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -111.0865 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.3885 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3255 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0439 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3743 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2563 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -40.2478 calculate D2E/DX2 analytically ! ! D36 D(19,11,16,15) -164.7164 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 101.6514 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,14) 134.5432 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384899 1.279926 0.000000 2 6 0 -3.445330 1.008163 -0.795961 3 6 0 -4.412493 2.041317 -1.163934 4 6 0 -4.192846 3.386980 -0.640194 5 6 0 -3.048448 3.605604 0.237318 6 6 0 -2.179050 2.611124 0.533539 7 1 0 -5.753914 0.697696 -2.162795 8 1 0 -1.660096 0.510779 0.266514 9 1 0 -3.614477 0.008502 -1.194348 10 6 0 -5.548376 1.713471 -1.855916 11 6 0 -5.116203 4.379913 -0.840468 12 1 0 -2.916471 4.611356 0.637088 13 1 0 -1.316200 2.774234 1.175124 14 1 0 -5.837913 4.377086 -1.650820 15 16 0 -7.002716 2.119869 0.038004 16 8 0 -6.694720 3.533843 0.130978 17 8 0 -6.763549 1.041010 0.933337 18 1 0 -6.153193 2.438207 -2.383398 19 1 0 -5.080428 5.317370 -0.297987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353485 0.000000 3 C 2.458779 1.462264 0.000000 4 C 2.849245 2.498362 1.460602 0.000000 5 C 2.430102 2.823452 2.504220 1.458585 0.000000 6 C 1.448836 2.437318 2.862580 2.456619 1.353732 7 H 4.045607 2.700775 2.145332 3.462296 4.640692 8 H 1.089934 2.136189 3.458962 3.938207 3.392096 9 H 2.134209 1.089332 2.184054 3.472133 3.912697 10 C 3.693233 2.458407 1.369873 2.473070 3.769806 11 C 4.216198 3.763309 2.463508 1.370625 2.456988 12 H 3.433202 3.913607 3.476617 2.181669 1.090308 13 H 2.180823 3.396672 3.949100 3.456288 2.138069 14 H 4.923506 4.219583 2.779334 2.169774 3.455628 15 S 4.693739 3.819212 2.856585 3.156088 4.228873 16 O 4.865373 4.218627 3.018773 2.622146 3.648528 17 O 4.483389 3.741942 3.305544 3.819436 4.567665 18 H 4.606760 3.449276 2.162094 2.789604 4.227341 19 H 4.863705 4.635816 3.453770 2.152049 2.710284 6 7 8 9 10 6 C 0.000000 7 H 4.869402 0.000000 8 H 2.179923 4.764014 0.000000 9 H 3.437977 2.447462 2.491185 0.000000 10 C 4.227012 1.080842 4.590196 2.661683 0.000000 11 C 3.693694 3.964082 5.304742 4.635693 2.885796 12 H 2.134348 5.586337 4.304711 5.002763 4.641092 13 H 1.087541 5.928492 2.463141 4.306477 5.312602 14 H 4.612735 3.715789 6.006551 4.923064 2.687144 15 S 4.873873 2.902688 5.584351 4.178125 2.422230 16 O 4.626526 3.766994 5.874072 4.865431 2.928414 17 O 4.862379 3.274639 5.174073 3.938245 3.115892 18 H 4.932771 1.799297 5.561019 3.709769 1.081334 19 H 4.053788 5.027174 5.926268 5.580014 3.954011 11 12 13 14 15 11 C 0.000000 12 H 2.659992 0.000000 13 H 4.591387 2.495069 0.000000 14 H 1.085147 3.718095 5.567853 0.000000 15 S 3.072205 4.823257 5.835898 3.050233 0.000000 16 O 2.037464 3.961357 5.531340 2.149414 1.450113 17 O 4.124125 5.256914 5.721550 4.320194 1.422237 18 H 2.688160 4.931763 6.014357 2.096503 2.585772 19 H 1.083693 2.460799 4.775668 1.813305 3.745944 16 17 18 19 16 O 0.000000 17 O 2.619682 0.000000 18 H 2.795667 3.650401 0.000000 19 H 2.443546 4.757763 3.713401 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547012 -1.122471 -0.268656 2 6 0 -1.486581 -1.394234 0.527305 3 6 0 -0.519418 -0.361080 0.895278 4 6 0 -0.739065 0.984583 0.371538 5 6 0 -1.883463 1.203207 -0.505974 6 6 0 -2.752861 0.208727 -0.802195 7 1 0 0.822003 -1.704701 1.894139 8 1 0 -3.271815 -1.891618 -0.535170 9 1 0 -1.317434 -2.393895 0.925692 10 6 0 0.616465 -0.688926 1.587260 11 6 0 0.184292 1.977516 0.571812 12 1 0 -2.015440 2.208959 -0.905744 13 1 0 -3.615711 0.371837 -1.443780 14 1 0 0.906002 1.974689 1.382164 15 16 0 2.070805 -0.282528 -0.306660 16 8 0 1.762809 1.131446 -0.399634 17 8 0 1.831638 -1.361387 -1.201993 18 1 0 1.221282 0.035810 2.114742 19 1 0 0.148517 2.914973 0.029331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6440490 0.8038158 0.6914805 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.813155052270 -2.121163286957 -0.507686392801 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.809230848494 -2.634720809224 0.996461909656 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.981557770312 -0.682342585967 1.691830103953 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.396630599495 1.860591926172 0.702104939115 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.559229431419 2.273731281899 -0.956152419206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.202153438624 0.394436338241 -1.515928984015 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.553360701631 -3.221418149570 3.579403838773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.182834134957 -3.574640555444 -1.011324863381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.489589228431 -4.523806305684 1.749304234558 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 C10 Shell 10 SP 6 bf 28 - 31 1.164950056031 -1.301881610350 2.999486572839 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 C11 Shell 11 SP 6 bf 32 - 35 0.348261140291 3.736963469649 1.080567950653 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 H12 Shell 12 S 6 bf 36 - 36 -3.808629931816 4.174327104469 -1.711608235349 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 H13 Shell 13 S 6 bf 37 - 37 -6.832703650963 0.702669469496 -2.728348924983 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 H14 Shell 14 S 6 bf 38 - 38 1.712095387978 3.731621296075 2.611911301889 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 S15 Shell 15 SPD 6 bf 39 - 47 3.913254313842 -0.533900523745 -0.579503544756 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 O16 Shell 16 SP 6 bf 48 - 51 3.331226062764 2.138123060194 -0.755198942235 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 O17 Shell 17 SP 6 bf 52 - 55 3.461294306703 -2.572648596986 -2.271437712491 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 H18 Shell 18 S 6 bf 56 - 56 2.307888463996 0.067671017183 3.996283092866 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 0.280656081109 5.508500456931 0.055427428359 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 340.7964903919 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=1902639. 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) = -0.492417567114E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9999 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=2.99D-01 Max=4.83D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.76D-02 Max=8.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.44D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.88D-03 Max=8.46D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.47D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.43D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.28D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.29D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.36D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.29D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.99D-07 Max=4.25D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.23D-07 Max=8.41D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.31D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.91D-09 Max=4.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.28 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 -1.09796 -1.08599 -1.01375 -0.98731 Alpha occ. eigenvalues -- -0.90084 -0.84358 -0.77080 -0.74831 -0.71358 Alpha occ. eigenvalues -- -0.63107 -0.60894 -0.58938 -0.56655 -0.54514 Alpha occ. eigenvalues -- -0.53594 -0.52494 -0.51805 -0.50933 -0.49413 Alpha occ. eigenvalues -- -0.47852 -0.45273 -0.44355 -0.43175 -0.42729 Alpha occ. eigenvalues -- -0.39746 -0.37627 -0.34312 -0.30921 Alpha virt. eigenvalues -- -0.03035 -0.01326 0.01966 0.03384 0.04536 Alpha virt. eigenvalues -- 0.09493 0.10378 0.14358 0.14568 0.16162 Alpha virt. eigenvalues -- 0.17185 0.18507 0.19007 0.19599 0.20926 Alpha virt. eigenvalues -- 0.21025 0.21406 0.21628 0.21714 0.22559 Alpha virt. eigenvalues -- 0.22750 0.22895 0.23622 0.28292 0.29260 Alpha virt. eigenvalues -- 0.29797 0.30431 0.33427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.09796 -1.08599 -1.01375 -0.98731 1 1 C 1S 0.01325 -0.21018 -0.24969 0.37707 -0.15190 2 1PX 0.00758 -0.06033 -0.06324 0.01894 -0.08333 3 1PY 0.00403 -0.05328 -0.05818 0.06512 0.08339 4 1PZ 0.00308 -0.02513 -0.02590 -0.00532 -0.08059 5 2 C 1S 0.02867 -0.23291 -0.25281 0.15511 -0.36544 6 1PX 0.01233 -0.00210 0.01528 -0.15135 -0.04296 7 1PY 0.01231 -0.08301 -0.07891 -0.00033 -0.01836 8 1PZ 0.00075 0.02309 0.03323 -0.09941 -0.02226 9 3 C 1S 0.07986 -0.31474 -0.25198 -0.26815 -0.31694 10 1PX 0.02971 0.01700 0.05260 -0.15157 -0.03524 11 1PY 0.00630 -0.03697 -0.00496 -0.07971 0.18491 12 1PZ -0.00807 0.03343 0.03887 -0.06358 -0.06123 13 4 C 1S 0.05797 -0.32319 -0.23662 -0.28246 0.28434 14 1PX 0.02164 -0.00545 0.04890 -0.16728 -0.03155 15 1PY -0.01538 0.04390 0.05230 -0.04307 0.19328 16 1PZ 0.00355 0.00252 0.01521 -0.08647 -0.09004 17 5 C 1S 0.01890 -0.23979 -0.24523 0.14184 0.38403 18 1PX 0.00880 -0.02810 -0.00453 -0.13470 0.02804 19 1PY -0.00643 0.06907 0.07978 -0.10548 0.01104 20 1PZ 0.00561 -0.03880 -0.02896 -0.05857 0.01654 21 6 C 1S 0.01149 -0.20842 -0.24404 0.36519 0.18304 22 1PX 0.00675 -0.07073 -0.07289 0.03613 0.05395 23 1PY -0.00045 0.00368 0.00902 -0.05025 0.13241 24 1PZ 0.00398 -0.04907 -0.05286 0.04019 -0.00224 25 7 H 1S 0.02776 -0.04874 -0.03614 -0.10298 -0.14146 26 8 H 1S 0.00267 -0.05959 -0.07459 0.14427 -0.06166 27 9 H 1S 0.01026 -0.07066 -0.07782 0.03982 -0.16762 28 10 C 1S 0.07967 -0.16246 -0.09329 -0.30428 -0.31186 29 1PX 0.00227 0.06399 0.06049 0.06696 0.09777 30 1PY 0.01471 -0.03991 -0.00349 -0.05850 0.02276 31 1PZ -0.03813 0.04449 0.03140 0.04368 0.04619 32 11 C 1S 0.03856 -0.19345 -0.07624 -0.34701 0.30953 33 1PX 0.00184 0.03636 0.05896 0.04767 -0.08692 34 1PY -0.02780 0.07819 0.03119 0.08433 -0.02563 35 1PZ -0.00267 0.01214 0.00367 -0.01304 -0.04239 36 12 H 1S 0.00536 -0.07568 -0.07507 0.03326 0.17821 37 13 H 1S 0.00219 -0.05853 -0.07208 0.13814 0.07359 38 14 H 1S 0.02327 -0.08362 -0.01328 -0.15470 0.09469 39 15 S 1S 0.62526 0.01901 0.07169 0.03575 -0.00900 40 1PX -0.11814 0.03103 -0.00740 0.03314 0.01390 41 1PY 0.01003 -0.29711 0.33822 0.07583 -0.00106 42 1PZ -0.18749 -0.12988 0.07317 -0.04494 -0.04019 43 1D 0 -0.02347 0.02247 -0.03086 -0.01057 -0.00020 44 1D+1 0.01119 0.00942 -0.00498 0.00384 0.00366 45 1D-1 0.05694 0.04227 -0.03711 -0.00500 0.00698 46 1D+2 -0.08202 0.00439 -0.02620 -0.01811 -0.00336 47 1D-2 -0.00510 0.02467 -0.02735 -0.00426 -0.00166 48 16 O 1S 0.39213 -0.37586 0.50102 0.13454 0.02751 49 1PX 0.02663 0.00045 0.04713 0.06292 -0.02747 50 1PY -0.23297 0.09741 -0.15648 -0.06142 0.01957 51 1PZ -0.00474 -0.04083 0.01829 -0.03625 0.00585 52 17 O 1S 0.48804 0.41072 -0.35856 -0.02701 0.05213 53 1PX 0.02940 0.03410 -0.02156 0.00786 0.00733 54 1PY 0.22386 0.09239 -0.05937 0.00838 0.01133 55 1PZ 0.15619 0.08804 -0.07652 -0.01242 -0.00145 56 18 H 1S 0.03843 -0.07047 -0.02082 -0.13886 -0.09712 57 19 H 1S 0.00912 -0.06492 -0.02596 -0.12149 0.14554 6 7 8 9 10 O O O O O Eigenvalues -- -0.90084 -0.84358 -0.77080 -0.74831 -0.71358 1 1 C 1S 0.30890 0.26675 0.11268 0.12537 0.20512 2 1PX 0.07513 -0.16519 -0.13193 0.00263 -0.05375 3 1PY -0.14512 0.06194 0.14325 -0.11006 -0.13222 4 1PZ 0.09472 -0.13195 -0.13012 0.03250 0.00428 5 2 C 1S 0.27797 -0.20337 -0.29821 -0.01705 -0.13421 6 1PX -0.16569 -0.11513 -0.02208 -0.13762 -0.19765 7 1PY -0.04941 -0.06732 0.18438 -0.07465 -0.05688 8 1PZ -0.09409 -0.06377 -0.06580 -0.07848 -0.11386 9 3 C 1S -0.14465 -0.17382 0.19091 -0.16447 -0.14404 10 1PX -0.14252 0.22199 -0.00138 0.04961 0.10188 11 1PY 0.02336 -0.01142 0.31115 0.05985 0.13875 12 1PZ -0.08655 0.13576 -0.08194 -0.01361 0.04867 13 4 C 1S 0.09956 -0.20769 0.22798 0.11052 0.17609 14 1PX 0.14216 0.17509 0.08703 -0.06625 -0.12180 15 1PY 0.13899 0.13105 -0.25304 0.09279 0.04175 16 1PZ 0.04569 0.07179 0.14198 -0.06498 -0.09923 17 5 C 1S -0.30235 -0.16855 -0.28166 0.08153 0.10991 18 1PX 0.13521 -0.15012 0.05499 0.12472 0.20112 19 1PY 0.06256 -0.04096 -0.16996 0.08041 0.08555 20 1PZ 0.07121 -0.09537 0.09136 0.06451 0.11512 21 6 C 1S -0.25544 0.31061 0.09779 -0.15078 -0.20266 22 1PX -0.04300 -0.12411 -0.07052 0.04306 0.07069 23 1PY -0.20668 -0.14465 -0.22831 -0.04068 -0.10293 24 1PZ 0.03132 -0.04337 0.02111 0.04168 0.08055 25 7 H 1S -0.14555 0.15916 -0.17784 0.06740 0.15296 26 8 H 1S 0.15451 0.17708 0.06230 0.09721 0.17263 27 9 H 1S 0.11566 -0.07703 -0.25244 0.00333 -0.07283 28 10 C 1S -0.32750 0.32490 -0.16392 0.09266 0.24412 29 1PX 0.03249 0.09157 -0.06131 0.15282 0.12615 30 1PY 0.00123 0.01992 0.14696 0.00110 0.00222 31 1PZ 0.01393 0.05956 -0.07888 0.03116 0.13308 32 11 C 1S 0.37104 0.26540 -0.15152 -0.07588 -0.22102 33 1PX -0.01319 0.09636 -0.04392 -0.13824 -0.11696 34 1PY 0.00127 0.05556 -0.17851 -0.04395 -0.12181 35 1PZ -0.00271 0.05407 0.04643 -0.01516 -0.08296 36 12 H 1S -0.12625 -0.06484 -0.24702 0.05827 0.05791 37 13 H 1S -0.12295 0.19872 0.05052 -0.10697 -0.16530 38 14 H 1S 0.15846 0.19108 -0.07472 -0.09386 -0.17867 39 15 S 1S -0.04078 0.02173 0.03283 0.44180 -0.27324 40 1PX 0.01159 -0.02928 -0.00468 0.02045 -0.01944 41 1PY -0.00081 -0.03633 0.01598 0.00450 0.00252 42 1PZ -0.04378 0.06924 -0.01371 0.08122 -0.00185 43 1D 0 -0.00020 0.00679 -0.00208 0.00045 0.00026 44 1D+1 0.00398 -0.00460 0.00029 -0.00418 -0.00083 45 1D-1 0.00829 0.00440 -0.00158 -0.01328 -0.00262 46 1D+2 -0.00183 0.00998 0.00071 0.00700 -0.00651 47 1D-2 -0.00223 0.00071 -0.00212 0.00003 0.00102 48 16 O 1S 0.05395 -0.03621 -0.07159 -0.44150 0.25489 49 1PX -0.04420 -0.05312 0.01340 0.08171 -0.00934 50 1PY 0.04486 0.03911 -0.05903 -0.27145 0.12782 51 1PZ 0.01667 0.06084 -0.01134 0.00971 -0.04000 52 17 O 1S 0.06275 -0.00620 -0.04032 -0.42539 0.27518 53 1PX 0.00499 -0.00832 0.00118 0.03455 -0.03239 54 1PY 0.00358 -0.00834 0.01840 0.15269 -0.13526 55 1PZ -0.00997 0.01927 0.00281 0.14858 -0.10468 56 18 H 1S -0.13202 0.21255 -0.06981 0.10321 0.18724 57 19 H 1S 0.17081 0.13173 -0.17670 -0.05473 -0.14166 11 12 13 14 15 O O O O O Eigenvalues -- -0.63107 -0.60894 -0.58938 -0.56655 -0.54514 1 1 C 1S -0.03537 -0.02630 0.18412 0.01700 -0.02606 2 1PX 0.26388 0.10401 -0.11004 -0.03258 -0.10798 3 1PY 0.21258 -0.25420 -0.12914 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1.05762 25 7 H 1S 0.82865 26 8 H 1S 0.85837 27 9 H 1S 0.83975 28 10 C 1S 1.12649 29 1PX 1.09537 30 1PY 1.16599 31 1PZ 1.13835 32 11 C 1S 1.13650 33 1PX 0.93294 34 1PY 1.02766 35 1PZ 0.99654 36 12 H 1S 0.85788 37 13 H 1S 0.84728 38 14 H 1S 0.85155 39 15 S 1S 1.88185 40 1PX 0.82489 41 1PY 0.77713 42 1PZ 0.85545 43 1D 0 0.06949 44 1D+1 0.01658 45 1D-1 0.13689 46 1D+2 0.18261 47 1D-2 0.07758 48 16 O 1S 1.88326 49 1PX 1.61454 50 1PY 1.42837 51 1PZ 1.70274 52 17 O 1S 1.87382 53 1PX 1.63388 54 1PY 1.47716 55 1PZ 1.62000 56 18 H 1S 0.83013 57 19 H 1S 0.85336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061531 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.810750 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153858 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.076898 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.211751 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828650 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839746 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.526198 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.093641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857875 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851550 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822488 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628917 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.604864 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830129 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.853361 Mulliken charges: 1 1 C -0.061531 2 C -0.242146 3 C 0.189250 4 C -0.153858 5 C -0.076898 6 C -0.211751 7 H 0.171350 8 H 0.141629 9 H 0.160254 10 C -0.526198 11 C -0.093641 12 H 0.142125 13 H 0.152725 14 H 0.148450 15 S 1.177512 16 O -0.628917 17 O -0.604864 18 H 0.169871 19 H 0.146639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080097 2 C -0.081892 3 C 0.189250 4 C -0.153858 5 C 0.065227 6 C -0.059026 10 C -0.184976 11 C 0.201447 15 S 1.177512 16 O -0.628917 17 O -0.604864 APT charges: 1 1 C 0.084256 2 C -0.367393 3 C 0.409011 4 C -0.415569 5 C 0.016258 6 C -0.396033 7 H 0.222372 8 H 0.170799 9 H 0.180498 10 C -0.798956 11 C 0.073482 12 H 0.158645 13 H 0.193700 14 H 0.129555 15 S 1.105505 16 O -0.549665 17 O -0.584050 18 H 0.182251 19 H 0.185324 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.255055 2 C -0.186895 3 C 0.409011 4 C -0.415569 5 C 0.174903 6 C -0.202333 10 C -0.394333 11 C 0.388360 15 S 1.105505 16 O -0.549665 17 O -0.584050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0292 Y= 1.4153 Z= 2.2113 Tot= 2.6256 N-N= 3.407964903919D+02 E-N=-6.101736166712D+02 KE=-3.439676117173D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170729 -0.906426 2 O -1.097958 -1.007882 3 O -1.085990 -0.970841 4 O -1.013749 -1.016526 5 O -0.987312 -1.004698 6 O -0.900838 -0.910430 7 O -0.843578 -0.861071 8 O -0.770802 -0.777008 9 O -0.748312 -0.650692 10 O -0.713577 -0.690947 11 O -0.631075 -0.622734 12 O -0.608941 -0.580756 13 O -0.589382 -0.607240 14 O -0.566545 -0.452537 15 O -0.545140 -0.402338 16 O -0.535941 -0.426444 17 O -0.524944 -0.526123 18 O -0.518045 -0.448906 19 O -0.509335 -0.522676 20 O -0.494130 -0.484788 21 O -0.478517 -0.441292 22 O -0.452728 -0.433664 23 O -0.443554 -0.343214 24 O -0.431754 -0.388810 25 O -0.427286 -0.333812 26 O -0.397465 -0.386712 27 O -0.376265 -0.370814 28 O -0.343123 -0.284750 29 O -0.309213 -0.344253 30 V -0.030351 -0.298940 31 V -0.013259 -0.156533 32 V 0.019657 -0.124181 33 V 0.033840 -0.274382 34 V 0.045362 -0.216551 35 V 0.094932 -0.207131 36 V 0.103784 -0.062189 37 V 0.143582 -0.216765 38 V 0.145685 -0.211445 39 V 0.161616 -0.228372 40 V 0.171853 -0.198633 41 V 0.185066 -0.219160 42 V 0.190074 -0.204346 43 V 0.195994 -0.213735 44 V 0.209264 -0.222023 45 V 0.210246 -0.236110 46 V 0.214059 -0.258269 47 V 0.216281 -0.242103 48 V 0.217136 -0.242563 49 V 0.225593 -0.221088 50 V 0.227496 -0.215954 51 V 0.228953 -0.233309 52 V 0.236218 -0.244106 53 V 0.282918 -0.061645 54 V 0.292602 -0.120924 55 V 0.297966 -0.096435 56 V 0.304313 -0.102333 57 V 0.334271 -0.039406 Total kinetic energy from orbitals=-3.439676117173D+01 Exact polarizability: 128.057 2.529 124.782 19.306 -3.589 63.016 Approx polarizability: 97.301 5.172 122.539 19.891 2.223 52.995 Calling FoFJK, ICntrl= 100127 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 0.000014972 -0.000002720 0.000008365 2 6 -0.000012218 -0.000000391 0.000001077 3 6 -0.000021730 -0.000053927 -0.000051755 4 6 -0.000017406 0.000044598 0.000007300 5 6 0.000033771 -0.000032472 0.000018558 6 6 -0.000008363 0.000020390 -0.000002999 7 1 0.000008518 -0.000017228 -0.000005143 8 1 0.000009282 -0.000007204 0.000006184 9 1 -0.000006959 0.000001065 -0.000005557 10 6 -0.002030892 0.000580306 0.002681181 11 6 0.001985999 0.001106505 -0.001239324 12 1 -0.000013503 0.000006635 -0.000005335 13 1 0.000013070 0.000000783 0.000004727 14 1 0.000005561 -0.000004340 -0.000013019 15 16 0.002034201 -0.000555740 -0.002634149 16 8 -0.001995348 -0.001110571 0.001217718 17 8 -0.000002495 0.000013426 -0.000010609 18 1 -0.000000430 0.000014660 0.000009385 19 1 0.000003971 -0.000003777 0.000013393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681181 RMS 0.000799689 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007116078 RMS 0.001650209 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05244 0.00610 0.00756 0.00863 0.01087 Eigenvalues --- 0.01569 0.01697 0.01958 0.02256 0.02307 Eigenvalues --- 0.02493 0.02605 0.02846 0.03038 0.03294 Eigenvalues --- 0.03511 0.06197 0.07207 0.07891 0.08528 Eigenvalues --- 0.09303 0.10316 0.10767 0.10941 0.11154 Eigenvalues --- 0.11238 0.13483 0.14798 0.14932 0.16460 Eigenvalues --- 0.18537 0.21380 0.24556 0.26257 0.26309 Eigenvalues --- 0.26810 0.27212 0.27466 0.27940 0.28057 Eigenvalues --- 0.29058 0.40250 0.41112 0.42820 0.45561 Eigenvalues --- 0.48806 0.56681 0.64240 0.67608 0.70670 Eigenvalues --- 0.79619 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.67337 0.31234 -0.29661 -0.24776 0.23978 R19 R18 A27 R7 R6 1 0.17231 -0.17014 -0.14131 0.13526 -0.11558 RFO step: Lambda0=2.702284989D-04 Lambda=-1.29501341D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03883329 RMS(Int)= 0.00061894 Iteration 2 RMS(Cart)= 0.00084946 RMS(Int)= 0.00015135 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00015134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55772 0.00023 0.00000 0.00062 0.00062 2.55833 R2 2.73790 0.00036 0.00000 0.00016 0.00016 2.73806 R3 2.05968 0.00001 0.00000 0.00034 0.00034 2.06002 R4 2.76328 -0.00013 0.00000 -0.00256 -0.00256 2.76072 R5 2.05854 0.00000 0.00000 0.00056 0.00056 2.05910 R6 2.76014 -0.00147 0.00000 0.00086 0.00086 2.76100 R7 2.58868 0.00018 0.00000 0.00706 0.00706 2.59575 R8 2.75633 -0.00017 0.00000 0.00297 0.00297 2.75930 R9 2.59011 -0.00138 0.00000 -0.00608 -0.00608 2.58402 R10 2.55818 0.00015 0.00000 -0.00075 -0.00076 2.55743 R11 2.06038 0.00000 0.00000 0.00014 0.00014 2.06052 R12 2.05516 0.00001 0.00000 0.00059 0.00059 2.05575 R13 2.04250 0.00002 0.00000 0.00319 0.00319 2.04568 R14 2.04343 0.00001 0.00000 0.00446 0.00446 2.04789 R15 2.05063 -0.00023 0.00000 -0.00155 -0.00145 2.04918 R16 3.85025 0.00010 0.00000 0.13926 0.13927 3.98952 R17 2.04788 0.00000 0.00000 -0.00123 -0.00123 2.04665 R18 4.06180 0.00000 0.00000 0.02144 0.02138 4.08318 R19 2.74032 0.00027 0.00000 0.00137 0.00137 2.74168 R20 2.68764 -0.00002 0.00000 0.00656 0.00656 2.69420 A1 2.10873 0.00003 0.00000 -0.00009 -0.00009 2.10864 A2 2.12130 -0.00001 0.00000 -0.00017 -0.00017 2.12113 A3 2.05314 -0.00002 0.00000 0.00026 0.00026 2.05340 A4 2.12272 -0.00043 0.00000 -0.00016 -0.00016 2.12256 A5 2.11880 0.00023 0.00000 -0.00057 -0.00057 2.11823 A6 2.04165 0.00021 0.00000 0.00074 0.00074 2.04239 A7 2.05019 0.00031 0.00000 0.00170 0.00169 2.05188 A8 2.10187 0.00153 0.00000 0.00012 0.00011 2.10198 A9 2.12506 -0.00195 0.00000 -0.00259 -0.00260 2.12247 A10 2.06214 0.00060 0.00000 -0.00175 -0.00175 2.06039 A11 2.11032 -0.00372 0.00000 0.00261 0.00261 2.11293 A12 2.10352 0.00301 0.00000 -0.00047 -0.00047 2.10306 A13 2.12400 -0.00054 0.00000 0.00000 0.00000 2.12400 A14 2.04185 0.00025 0.00000 -0.00086 -0.00086 2.04099 A15 2.11727 0.00028 0.00000 0.00088 0.00088 2.11815 A16 2.09803 0.00000 0.00000 0.00041 0.00041 2.09844 A17 2.05757 0.00000 0.00000 -0.00028 -0.00028 2.05729 A18 2.12757 0.00000 0.00000 -0.00014 -0.00014 2.12743 A19 2.12471 -0.00001 0.00000 -0.00552 -0.00606 2.11866 A20 2.15292 -0.00001 0.00000 -0.00851 -0.00904 2.14388 A21 1.96602 0.00002 0.00000 -0.00180 -0.00237 1.96364 A22 2.15949 0.00088 0.00000 0.00637 0.00583 2.16532 A23 1.72281 -0.00712 0.00000 -0.02316 -0.02311 1.69970 A24 2.13093 0.00048 0.00000 0.00289 0.00272 2.13364 A25 1.98016 -0.00102 0.00000 -0.00196 -0.00232 1.97785 A26 1.71744 0.00572 0.00000 0.03254 0.03258 1.75002 A27 2.29639 0.00000 0.00000 -0.01785 -0.01785 2.27854 A28 2.13992 -0.00556 0.00000 -0.02228 -0.02266 2.11726 A29 1.99770 -0.00389 0.00000 -0.01134 -0.01084 1.98685 D1 0.01410 0.00036 0.00000 0.00059 0.00059 0.01469 D2 -3.13112 0.00072 0.00000 0.00240 0.00240 -3.12872 D3 -3.13233 -0.00008 0.00000 0.00008 0.00008 -3.13225 D4 0.00564 0.00027 0.00000 0.00189 0.00189 0.00753 D5 -0.00313 -0.00029 0.00000 0.00151 0.00151 -0.00162 D6 3.13227 -0.00035 0.00000 0.00036 0.00036 3.13263 D7 -3.14007 0.00013 0.00000 0.00201 0.00201 -3.13806 D8 -0.00467 0.00007 0.00000 0.00086 0.00086 -0.00381 D9 0.00090 0.00023 0.00000 -0.00409 -0.00409 -0.00319 D10 -3.02472 0.00149 0.00000 0.00343 0.00344 -3.02128 D11 -3.13722 -0.00011 0.00000 -0.00582 -0.00582 3.14014 D12 0.12035 0.00115 0.00000 0.00170 0.00171 0.12206 D13 -0.02553 -0.00087 0.00000 0.00550 0.00550 -0.02003 D14 -3.03908 -0.00017 0.00000 0.00202 0.00202 -3.03706 D15 2.99844 -0.00191 0.00000 -0.00193 -0.00193 2.99652 D16 -0.01511 -0.00120 0.00000 -0.00541 -0.00541 -0.02052 D17 -0.01918 -0.00058 0.00000 -0.02446 -0.02437 -0.04355 D18 -2.84025 -0.00058 0.00000 0.03838 0.03830 -2.80196 D19 -3.03973 0.00057 0.00000 -0.01691 -0.01683 -3.05655 D20 0.42239 0.00057 0.00000 0.04593 0.04584 0.46822 D21 0.03733 0.00097 0.00000 -0.00370 -0.00369 0.03363 D22 -3.11598 0.00062 0.00000 -0.00257 -0.00256 -3.11854 D23 3.05140 -0.00025 0.00000 0.00001 0.00001 3.05140 D24 -0.10191 -0.00060 0.00000 0.00114 0.00114 -0.10077 D25 -0.40626 -0.00053 0.00000 0.03694 0.03693 -0.36933 D26 1.07169 -0.00512 0.00000 -0.03974 -0.03972 1.03198 D27 2.91647 -0.00287 0.00000 -0.01493 -0.01494 2.90153 D28 2.86640 0.00039 0.00000 0.03346 0.03345 2.89985 D29 -1.93883 -0.00420 0.00000 -0.04322 -0.04320 -1.98203 D30 -0.09405 -0.00196 0.00000 -0.01841 -0.01843 -0.11248 D31 -0.02313 -0.00038 0.00000 0.00011 0.00011 -0.02303 D32 3.12491 -0.00032 0.00000 0.00130 0.00131 3.12621 D33 3.13067 -0.00002 0.00000 -0.00106 -0.00106 3.12961 D34 -0.00447 0.00004 0.00000 0.00014 0.00014 -0.00434 D35 -0.70246 0.00008 0.00000 0.00426 0.00391 -0.69855 D36 -2.87484 -0.00005 0.00000 -0.00154 -0.00137 -2.87622 D37 1.77415 0.00054 0.00000 0.01045 0.01062 1.78477 D38 2.34822 -0.00054 0.00000 -0.00146 -0.00162 2.34660 Item Value Threshold Converged? Maximum Force 0.007116 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.124685 0.001800 NO RMS Displacement 0.039297 0.001200 NO Predicted change in Energy=-5.304049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395938 1.281516 0.012422 2 6 0 -3.466347 1.012711 -0.771653 3 6 0 -4.421627 2.052597 -1.146272 4 6 0 -4.184754 3.402459 -0.639861 5 6 0 -3.028154 3.618320 0.224862 6 6 0 -2.168826 2.617157 0.526087 7 1 0 -5.779701 0.711619 -2.128666 8 1 0 -1.679228 0.506355 0.284088 9 1 0 -3.652263 0.009079 -1.153024 10 6 0 -5.572323 1.729218 -1.823124 11 6 0 -5.094913 4.402357 -0.843862 12 1 0 -2.881100 4.627613 0.610387 13 1 0 -1.298371 2.777659 1.158522 14 1 0 -5.845478 4.390110 -1.626409 15 16 0 -6.989698 2.061866 -0.020898 16 8 0 -6.730423 3.482057 0.123179 17 8 0 -6.729713 0.977406 0.867357 18 1 0 -6.148495 2.456200 -2.383410 19 1 0 -5.053968 5.340157 -0.303645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353811 0.000000 3 C 2.457754 1.460912 0.000000 4 C 2.850218 2.498875 1.461057 0.000000 5 C 2.430120 2.823872 2.504648 1.460159 0.000000 6 C 1.448920 2.437609 2.861926 2.457662 1.353332 7 H 4.044613 2.698842 2.146552 3.464249 4.643168 8 H 1.090115 2.136535 3.457969 3.939386 3.392261 9 H 2.134412 1.089626 2.183560 3.473027 3.913400 10 C 3.695821 2.460510 1.373610 2.474914 3.773029 11 C 4.213946 3.761269 2.462953 1.367406 2.455275 12 H 3.433557 3.914086 3.477036 2.182575 1.090380 13 H 2.180973 3.397166 3.948737 3.457711 2.137892 14 H 4.924272 4.218732 2.778822 2.169502 3.458350 15 S 4.659687 3.752114 2.803844 3.169860 4.263423 16 O 4.862346 4.189581 2.997566 2.658758 3.706171 17 O 4.427754 3.652007 3.246229 3.824840 4.592251 18 H 4.604518 3.446062 2.162286 2.791353 4.229673 19 H 4.861851 4.633181 3.452235 2.150173 2.710713 6 7 8 9 10 6 C 0.000000 7 H 4.870031 0.000000 8 H 2.180310 4.762079 0.000000 9 H 3.438324 2.443651 2.491073 0.000000 10 C 4.229778 1.082529 4.592595 2.663558 0.000000 11 C 3.691298 3.967518 5.302641 4.634405 2.886615 12 H 2.134567 5.589214 4.305315 5.003516 4.643851 13 H 1.087855 5.929287 2.463434 4.306866 5.315648 14 H 4.614583 3.713205 6.007595 4.922166 2.682100 15 S 4.883476 2.780278 5.541996 4.078494 2.316813 16 O 4.660317 3.694591 5.864748 4.813038 2.863867 17 O 4.858697 3.154254 5.105830 3.806612 3.023815 18 H 4.932428 1.801241 5.558039 3.705864 1.083697 19 H 4.053052 5.027997 5.924520 5.577330 3.951758 11 12 13 14 15 11 C 0.000000 12 H 2.658298 0.000000 13 H 4.589436 2.495559 0.000000 14 H 1.084379 3.721183 5.570640 0.000000 15 S 3.121758 4.884890 5.856159 3.050840 0.000000 16 O 2.111164 4.045609 5.574523 2.160728 1.450836 17 O 4.163067 5.310543 5.729326 4.318251 1.425707 18 H 2.695880 4.934950 6.014344 2.098780 2.538619 19 H 1.083042 2.462626 4.775860 1.810741 3.817615 16 17 18 19 16 O 0.000000 17 O 2.612868 0.000000 18 H 2.770201 3.618305 0.000000 19 H 2.538743 4.817983 3.720299 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508359 -1.179021 -0.227010 2 6 0 -1.418221 -1.403236 0.543789 3 6 0 -0.484858 -0.331032 0.880649 4 6 0 -0.766032 1.001318 0.351052 5 6 0 -1.942256 1.168676 -0.497802 6 6 0 -2.779520 0.139222 -0.763738 7 1 0 0.924679 -1.615132 1.866539 8 1 0 -3.208603 -1.978236 -0.470453 9 1 0 -1.199289 -2.393488 0.942228 10 6 0 0.685191 -0.609908 1.543988 11 6 0 0.120447 2.028823 0.518947 12 1 0 -2.122565 2.165522 -0.901180 13 1 0 -3.664386 0.263603 -1.384197 14 1 0 0.884040 2.052582 1.288518 15 16 0 2.062897 -0.277644 -0.288810 16 8 0 1.763511 1.131938 -0.457245 17 8 0 1.817093 -1.386794 -1.150210 18 1 0 1.251071 0.143460 2.079353 19 1 0 0.045515 2.953791 -0.039444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575334 0.8125590 0.6892106 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1367669177 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_TS_DA_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.014529 -0.004973 -0.008872 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.539446719182E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.54D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.76D-02 Max=8.76D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.47D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.33D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.75D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.66D-05 Max=8.79D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.69D-05 Max=3.18D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.11D-06 Max=9.71D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.38D-06 Max=2.56D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.28D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.26D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.44D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.34D-09 Max=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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. Calling FoFJK, ICntrl= 100127 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 0.000087816 0.000108481 0.000093548 2 6 -0.000147287 0.000105706 -0.000144703 3 6 0.000966478 0.000252051 0.000282331 4 6 0.000432003 -0.000538348 0.000061099 5 6 -0.000123468 0.000049294 -0.000137307 6 6 0.000046632 -0.000140695 -0.000006012 7 1 0.000197891 -0.000196524 -0.000382848 8 1 -0.000001374 -0.000003813 0.000001614 9 1 -0.000004251 -0.000008987 0.000010318 10 6 -0.000506363 -0.000244263 -0.000235786 11 6 -0.000471288 0.000148591 0.000118611 12 1 0.000002109 -0.000000959 -0.000000622 13 1 -0.000003566 0.000000164 -0.000000045 14 1 0.000040022 0.000025208 -0.000115267 15 16 -0.000732604 -0.000133368 0.000439886 16 8 -0.000092115 0.000491155 0.000180169 17 8 0.000052159 -0.000199225 0.000229013 18 1 0.000120633 0.000112853 -0.000329897 19 1 0.000136573 0.000172679 -0.000064105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966478 RMS 0.000260965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002556357 RMS 0.000546334 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03576 0.00531 0.00678 0.00851 0.01071 Eigenvalues --- 0.01441 0.01764 0.01961 0.02274 0.02312 Eigenvalues --- 0.02686 0.02772 0.02898 0.03061 0.03308 Eigenvalues --- 0.03429 0.06448 0.07482 0.08163 0.08684 Eigenvalues --- 0.09755 0.10324 0.10874 0.10938 0.11147 Eigenvalues --- 0.11333 0.14013 0.14780 0.14962 0.16476 Eigenvalues --- 0.19766 0.24124 0.26234 0.26282 0.26481 Eigenvalues --- 0.27030 0.27315 0.27453 0.28031 0.28592 Eigenvalues --- 0.31501 0.40292 0.41887 0.44368 0.47018 Eigenvalues --- 0.49494 0.61381 0.64244 0.68039 0.70948 Eigenvalues --- 0.92351 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.71496 0.30379 -0.29787 -0.25898 0.23804 R18 R19 A27 R7 D17 1 -0.17733 0.14164 -0.12931 0.12035 -0.11577 RFO step: Lambda0=1.147444705D-05 Lambda=-3.86243744D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00490693 RMS(Int)= 0.00001004 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55833 0.00003 0.00000 0.00040 0.00040 2.55873 R2 2.73806 -0.00022 0.00000 -0.00053 -0.00053 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76072 -0.00010 0.00000 -0.00062 -0.00062 2.76011 R5 2.05910 0.00001 0.00000 -0.00005 -0.00005 2.05905 R6 2.76100 0.00023 0.00000 -0.00137 -0.00137 2.75963 R7 2.59575 0.00070 0.00000 0.00129 0.00129 2.59703 R8 2.75930 -0.00005 0.00000 -0.00093 -0.00093 2.75837 R9 2.58402 0.00096 0.00000 0.00194 0.00194 2.58596 R10 2.55743 0.00002 0.00000 0.00046 0.00046 2.55789 R11 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R12 2.05575 0.00000 0.00000 -0.00007 -0.00007 2.05568 R13 2.04568 0.00025 0.00000 0.00034 0.00034 2.04602 R14 2.04789 0.00018 0.00000 0.00006 0.00006 2.04795 R15 2.04918 0.00009 0.00000 0.00029 0.00029 2.04947 R16 3.98952 0.00079 0.00000 -0.01500 -0.01500 3.97452 R17 2.04665 0.00012 0.00000 0.00045 0.00045 2.04710 R18 4.08318 0.00011 0.00000 -0.00180 -0.00180 4.08138 R19 2.74168 0.00038 0.00000 0.00187 0.00187 2.74355 R20 2.69420 0.00030 0.00000 0.00034 0.00034 2.69453 A1 2.10864 -0.00004 0.00000 -0.00003 -0.00003 2.10861 A2 2.12113 0.00002 0.00000 -0.00017 -0.00017 2.12096 A3 2.05340 0.00002 0.00000 0.00020 0.00020 2.05360 A4 2.12256 0.00012 0.00000 -0.00023 -0.00023 2.12233 A5 2.11823 -0.00007 0.00000 -0.00009 -0.00009 2.11814 A6 2.04239 -0.00006 0.00000 0.00032 0.00032 2.04271 A7 2.05188 -0.00004 0.00000 0.00017 0.00017 2.05206 A8 2.10198 -0.00044 0.00000 0.00023 0.00023 2.10221 A9 2.12247 0.00052 0.00000 -0.00037 -0.00037 2.12210 A10 2.06039 -0.00017 0.00000 0.00046 0.00046 2.06085 A11 2.11293 0.00113 0.00000 -0.00044 -0.00044 2.11249 A12 2.10306 -0.00093 0.00000 0.00008 0.00008 2.10314 A13 2.12400 0.00017 0.00000 -0.00022 -0.00022 2.12378 A14 2.04099 -0.00008 0.00000 0.00042 0.00042 2.04140 A15 2.11815 -0.00009 0.00000 -0.00020 -0.00020 2.11795 A16 2.09844 -0.00004 0.00000 -0.00017 -0.00017 2.09827 A17 2.05729 0.00002 0.00000 0.00028 0.00028 2.05757 A18 2.12743 0.00002 0.00000 -0.00011 -0.00011 2.12732 A19 2.11866 -0.00012 0.00000 -0.00081 -0.00082 2.11783 A20 2.14388 -0.00012 0.00000 -0.00072 -0.00073 2.14315 A21 1.96364 0.00004 0.00000 -0.00062 -0.00063 1.96301 A22 2.16532 -0.00025 0.00000 -0.00110 -0.00112 2.16420 A23 1.69970 0.00256 0.00000 0.00450 0.00450 1.70420 A24 2.13364 -0.00019 0.00000 -0.00075 -0.00076 2.13288 A25 1.97785 0.00035 0.00000 0.00078 0.00077 1.97862 A26 1.75002 -0.00175 0.00000 -0.00165 -0.00165 1.74838 A27 2.27854 -0.00012 0.00000 -0.00145 -0.00145 2.27710 A28 2.11726 0.00161 0.00000 0.00094 0.00093 2.11819 A29 1.98685 0.00110 0.00000 0.00023 0.00024 1.98709 D1 0.01469 -0.00013 0.00000 0.00003 0.00003 0.01472 D2 -3.12872 -0.00022 0.00000 0.00032 0.00032 -3.12840 D3 -3.13225 0.00001 0.00000 -0.00002 -0.00002 -3.13227 D4 0.00753 -0.00008 0.00000 0.00027 0.00027 0.00780 D5 -0.00162 0.00009 0.00000 0.00008 0.00008 -0.00154 D6 3.13263 0.00012 0.00000 0.00004 0.00004 3.13267 D7 -3.13806 -0.00005 0.00000 0.00013 0.00013 -3.13793 D8 -0.00381 -0.00002 0.00000 0.00009 0.00009 -0.00373 D9 -0.00319 -0.00005 0.00000 0.00011 0.00011 -0.00308 D10 -3.02128 -0.00047 0.00000 -0.00017 -0.00017 -3.02145 D11 3.14014 0.00004 0.00000 -0.00017 -0.00017 3.13997 D12 0.12206 -0.00037 0.00000 -0.00045 -0.00045 0.12161 D13 -0.02003 0.00026 0.00000 -0.00035 -0.00035 -0.02038 D14 -3.03706 -0.00001 0.00000 -0.00132 -0.00132 -3.03838 D15 2.99652 0.00061 0.00000 -0.00002 -0.00002 2.99649 D16 -0.02052 0.00034 0.00000 -0.00099 -0.00099 -0.02151 D17 -0.04355 -0.00016 0.00000 -0.00364 -0.00364 -0.04719 D18 -2.80196 0.00047 0.00000 0.00347 0.00347 -2.79849 D19 -3.05655 -0.00054 0.00000 -0.00397 -0.00397 -3.06052 D20 0.46822 0.00008 0.00000 0.00314 0.00314 0.47136 D21 0.03363 -0.00031 0.00000 0.00047 0.00047 0.03411 D22 -3.11854 -0.00020 0.00000 0.00034 0.00034 -3.11820 D23 3.05140 0.00011 0.00000 0.00139 0.00139 3.05279 D24 -0.10077 0.00022 0.00000 0.00126 0.00126 -0.09951 D25 -0.36933 0.00017 0.00000 -0.00649 -0.00648 -0.37582 D26 1.03198 0.00149 0.00000 0.00338 0.00338 1.03535 D27 2.90153 0.00106 0.00000 0.00426 0.00425 2.90578 D28 2.89985 -0.00017 0.00000 -0.00750 -0.00749 2.89235 D29 -1.98203 0.00115 0.00000 0.00237 0.00237 -1.97966 D30 -0.11248 0.00073 0.00000 0.00325 0.00324 -0.10923 D31 -0.02303 0.00013 0.00000 -0.00033 -0.00033 -0.02336 D32 3.12621 0.00010 0.00000 -0.00029 -0.00029 3.12592 D33 3.12961 0.00002 0.00000 -0.00020 -0.00020 3.12942 D34 -0.00434 -0.00001 0.00000 -0.00015 -0.00015 -0.00449 D35 -0.69855 0.00008 0.00000 0.00143 0.00142 -0.69712 D36 -2.87622 -0.00001 0.00000 0.00129 0.00130 -2.87492 D37 1.78477 -0.00009 0.00000 -0.00329 -0.00329 1.78148 D38 2.34660 0.00014 0.00000 -0.00212 -0.00212 2.34448 Item Value Threshold Converged? Maximum Force 0.002556 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.018108 0.001800 NO RMS Displacement 0.004900 0.001200 NO Predicted change in Energy=-1.357312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393597 1.281476 0.010376 2 6 0 -3.463857 1.012090 -0.774069 3 6 0 -4.420646 2.050927 -1.146467 4 6 0 -4.186013 3.399674 -0.638131 5 6 0 -3.030334 3.616525 0.226744 6 6 0 -2.168819 2.616379 0.526187 7 1 0 -5.775252 0.710030 -2.134352 8 1 0 -1.675583 0.506983 0.280493 9 1 0 -3.648152 0.008719 -1.156842 10 6 0 -5.571560 1.727150 -1.824141 11 6 0 -5.098245 4.399116 -0.841977 12 1 0 -2.885091 4.625360 0.614131 13 1 0 -1.298610 2.777652 1.158703 14 1 0 -5.843945 4.388238 -1.629392 15 16 0 -6.994026 2.068019 -0.016240 16 8 0 -6.730612 3.488971 0.122683 17 8 0 -6.733922 0.986989 0.876434 18 1 0 -6.146646 2.454406 -2.385251 19 1 0 -5.056407 5.337752 -0.302809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457493 1.460585 0.000000 4 C 2.849576 2.498109 1.460335 0.000000 5 C 2.429960 2.823589 2.503952 1.459666 0.000000 6 C 1.448638 2.437525 2.861509 2.457287 1.353576 7 H 4.044997 2.698918 2.146830 3.463892 4.642958 8 H 1.090113 2.136623 3.457651 3.938755 3.392270 9 H 2.134529 1.089602 2.183453 3.472309 3.913090 10 C 3.696420 2.460970 1.374291 2.474610 3.772757 11 C 4.214417 3.761354 2.462894 1.368431 2.455782 12 H 3.433315 3.913795 3.476398 2.182399 1.090373 13 H 2.180870 3.397221 3.948297 3.457256 2.138019 14 H 4.923993 4.218385 2.778852 2.169929 3.457916 15 S 4.667259 3.761832 2.810692 3.169383 4.262366 16 O 4.867787 4.196521 3.002442 2.657404 3.703938 17 O 4.435674 3.663075 3.251975 3.821884 4.588368 18 H 4.604364 3.445800 2.162511 2.791065 4.228999 19 H 4.862306 4.633536 3.452415 2.150854 2.710723 6 7 8 9 10 6 C 0.000000 7 H 4.870215 0.000000 8 H 2.180183 4.762352 0.000000 9 H 3.438153 2.443751 2.491029 0.000000 10 C 4.230060 1.082707 4.593139 2.664168 0.000000 11 C 3.692095 3.967105 5.303136 4.634382 2.885840 12 H 2.134663 5.589007 4.305259 5.003197 4.643480 13 H 1.087819 5.929553 2.463595 4.306865 5.315920 14 H 4.614385 3.713343 6.007249 4.921889 2.682072 15 S 4.886465 2.795700 5.550741 4.091034 2.325533 16 O 4.661994 3.705325 5.871157 4.821918 2.870111 17 O 4.859810 3.171843 5.115892 3.822722 3.031836 18 H 4.932120 1.801036 5.557792 3.705785 1.083730 19 H 4.053551 5.028628 5.925078 5.577737 3.951744 11 12 13 14 15 11 C 0.000000 12 H 2.658851 0.000000 13 H 4.590108 2.495497 0.000000 14 H 1.084531 3.720811 5.570236 0.000000 15 S 3.116061 4.880646 5.858483 3.050961 0.000000 16 O 2.103225 4.039917 5.575478 2.159775 1.451823 17 O 4.155838 5.302834 5.729639 4.317375 1.425885 18 H 2.694946 4.934275 6.013946 2.098251 2.545498 19 H 1.083278 2.462295 4.776104 1.811523 3.811514 16 17 18 19 16 O 0.000000 17 O 2.613057 0.000000 18 H 2.775081 3.624472 0.000000 19 H 2.530217 4.809763 3.720063 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515448 -1.171203 -0.231023 2 6 0 -1.427588 -1.401961 0.541435 3 6 0 -0.489540 -0.335044 0.880646 4 6 0 -0.762851 0.998643 0.352291 5 6 0 -1.936093 1.173493 -0.498329 6 6 0 -2.778700 0.148735 -0.766758 7 1 0 0.910344 -1.626718 1.870990 8 1 0 -3.219375 -1.966602 -0.476326 9 1 0 -1.214454 -2.393822 0.938948 10 6 0 0.678593 -0.620250 1.546076 11 6 0 0.129033 2.022134 0.524379 12 1 0 -2.110385 2.171625 -0.901156 13 1 0 -3.661806 0.278721 -1.388511 14 1 0 0.886534 2.042426 1.300258 15 16 0 2.065484 -0.279589 -0.289296 16 8 0 1.767289 1.132257 -0.449168 17 8 0 1.817013 -1.382147 -1.158651 18 1 0 1.245109 0.129904 2.085332 19 1 0 0.057446 2.949725 -0.030545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575625 0.8107860 0.6888627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0637516621 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_TS_DA_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001944 0.000539 0.001259 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540824130553E-02 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.90D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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. Calling FoFJK, ICntrl= 100127 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 0.000001199 0.000001394 0.000001256 2 6 -0.000001285 0.000000842 -0.000001716 3 6 0.000012036 0.000002440 0.000003519 4 6 0.000007023 -0.000010188 0.000003354 5 6 -0.000001851 0.000001923 -0.000002148 6 6 0.000000869 -0.000002303 -0.000000057 7 1 0.000001781 -0.000002347 -0.000005838 8 1 -0.000000015 0.000000025 -0.000000017 9 1 -0.000000017 -0.000000079 0.000000124 10 6 -0.000001878 -0.000000177 -0.000007571 11 6 -0.000010627 -0.000005749 0.000004301 12 1 0.000000000 -0.000000033 0.000000031 13 1 -0.000000077 -0.000000020 -0.000000033 14 1 0.000000841 0.000000899 -0.000003458 15 16 -0.000010306 -0.000003068 0.000009132 16 8 0.000004334 0.000013466 0.000003382 17 8 0.000000093 -0.000000839 0.000001328 18 1 0.000000589 0.000000840 -0.000003415 19 1 -0.000002710 0.000002973 -0.000002174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013466 RMS 0.000004361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043451 RMS 0.000009197 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03907 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02888 0.03060 0.03300 Eigenvalues --- 0.03445 0.06441 0.07428 0.08136 0.08681 Eigenvalues --- 0.09755 0.10323 0.10871 0.10939 0.11148 Eigenvalues --- 0.11329 0.13956 0.14789 0.14970 0.16478 Eigenvalues --- 0.19688 0.24031 0.26155 0.26251 0.26430 Eigenvalues --- 0.26932 0.27281 0.27437 0.28033 0.28424 Eigenvalues --- 0.31194 0.40346 0.41844 0.44158 0.46902 Eigenvalues --- 0.49352 0.60804 0.64173 0.67705 0.70874 Eigenvalues --- 0.90052 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70915 0.30524 -0.29619 -0.25698 0.23899 R18 R19 A27 R7 D17 1 -0.17498 0.14825 -0.13233 0.12578 -0.11690 RFO step: Lambda0=1.634988742D-09 Lambda=-2.19942696D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016610 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59703 0.00001 0.00000 -0.00002 -0.00002 2.59701 R8 2.75837 0.00000 0.00000 -0.00002 -0.00002 2.75835 R9 2.58596 0.00002 0.00000 0.00002 0.00002 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R15 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R16 3.97452 0.00000 0.00000 -0.00039 -0.00039 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08138 0.00000 0.00000 0.00014 0.00014 4.08153 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R20 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10221 0.00000 0.00000 0.00003 0.00003 2.10224 A9 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.06085 0.00000 0.00000 0.00002 0.00002 2.06087 A11 2.11249 0.00001 0.00000 -0.00005 -0.00005 2.11244 A12 2.10314 -0.00001 0.00000 0.00003 0.00003 2.10318 A13 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A20 2.14315 0.00000 0.00000 0.00004 0.00004 2.14319 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.16420 -0.00001 0.00000 -0.00004 -0.00004 2.16416 A23 1.70420 0.00004 0.00000 0.00008 0.00008 1.70428 A24 2.13288 0.00000 0.00000 0.00005 0.00005 2.13293 A25 1.97862 0.00000 0.00000 -0.00002 -0.00002 1.97860 A26 1.74838 -0.00003 0.00000 -0.00019 -0.00019 1.74819 A27 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A28 2.11819 0.00002 0.00000 -0.00002 -0.00002 2.11817 A29 1.98709 0.00002 0.00000 -0.00012 -0.00012 1.98698 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13267 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13793 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D8 -0.00373 0.00000 0.00000 -0.00001 -0.00001 -0.00373 D9 -0.00308 0.00000 0.00000 0.00002 0.00002 -0.00306 D10 -3.02145 -0.00001 0.00000 0.00000 0.00000 -3.02145 D11 3.13997 0.00000 0.00000 0.00003 0.00003 3.14000 D12 0.12161 -0.00001 0.00000 0.00000 0.00000 0.12161 D13 -0.02038 0.00000 0.00000 -0.00003 -0.00003 -0.02041 D14 -3.03838 0.00000 0.00000 -0.00006 -0.00006 -3.03844 D15 2.99649 0.00001 0.00000 0.00000 0.00000 2.99649 D16 -0.02151 0.00001 0.00000 -0.00003 -0.00003 -0.02154 D17 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D18 -2.79849 0.00001 0.00000 -0.00014 -0.00014 -2.79862 D19 -3.06052 -0.00001 0.00000 0.00000 0.00000 -3.06052 D20 0.47136 0.00000 0.00000 -0.00017 -0.00017 0.47120 D21 0.03411 -0.00001 0.00000 0.00002 0.00002 0.03413 D22 -3.11820 0.00000 0.00000 0.00002 0.00002 -3.11818 D23 3.05279 0.00000 0.00000 0.00005 0.00005 3.05284 D24 -0.09951 0.00000 0.00000 0.00005 0.00005 -0.09946 D25 -0.37582 0.00000 0.00000 -0.00009 -0.00009 -0.37590 D26 1.03535 0.00003 0.00000 0.00026 0.00026 1.03562 D27 2.90578 0.00002 0.00000 0.00010 0.00010 2.90588 D28 2.89235 0.00000 0.00000 -0.00012 -0.00012 2.89224 D29 -1.97966 0.00002 0.00000 0.00023 0.00023 -1.97943 D30 -0.10923 0.00001 0.00000 0.00007 0.00007 -0.10917 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69712 0.00000 0.00000 -0.00016 -0.00016 -0.69728 D36 -2.87492 0.00000 0.00000 -0.00018 -0.00018 -2.87509 D37 1.78148 0.00000 0.00000 0.00007 0.00007 1.78155 D38 2.34448 0.00000 0.00000 0.00004 0.00004 2.34452 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.017964D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1032 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8147 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6007 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3605 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5741 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.448 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5873 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0779 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0367 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5012 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6837 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9637 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.343 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7934 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4724 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9995 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6436 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.2049 -DE/DX = 0.0 ! ! A25 A(14,11,19) 113.3665 -DE/DX = 0.0 ! ! A26 A(16,11,19) 100.1747 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.468 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3635 -DE/DX = 0.0 ! ! A29 A(14,16,15) 113.8521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8435 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2439 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0881 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4888 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7904 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1766 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1161 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9072 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9677 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1678 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0863 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6863 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2322 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7036 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.3415 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.355 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0071 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9542 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6595 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9122 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.7015 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5327 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3214 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.4891 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7197 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.4262 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -6.2585 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3382 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1022 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3023 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2573 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9423 -DE/DX = 0.0 ! ! D36 D(19,11,16,15) -164.7206 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 102.0712 -DE/DX = 0.0 ! ! D38 D(17,15,16,14) 134.3287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393597 1.281476 0.010376 2 6 0 -3.463857 1.012090 -0.774069 3 6 0 -4.420646 2.050927 -1.146467 4 6 0 -4.186013 3.399674 -0.638131 5 6 0 -3.030334 3.616525 0.226744 6 6 0 -2.168819 2.616379 0.526187 7 1 0 -5.775252 0.710030 -2.134352 8 1 0 -1.675583 0.506983 0.280493 9 1 0 -3.648152 0.008719 -1.156842 10 6 0 -5.571560 1.727150 -1.824141 11 6 0 -5.098245 4.399116 -0.841977 12 1 0 -2.885091 4.625360 0.614131 13 1 0 -1.298610 2.777652 1.158703 14 1 0 -5.843945 4.388238 -1.629392 15 16 0 -6.994026 2.068019 -0.016240 16 8 0 -6.730612 3.488971 0.122683 17 8 0 -6.733922 0.986989 0.876434 18 1 0 -6.146646 2.454406 -2.385251 19 1 0 -5.056407 5.337752 -0.302809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457493 1.460585 0.000000 4 C 2.849576 2.498109 1.460335 0.000000 5 C 2.429960 2.823589 2.503952 1.459666 0.000000 6 C 1.448638 2.437525 2.861509 2.457287 1.353576 7 H 4.044997 2.698918 2.146830 3.463892 4.642958 8 H 1.090113 2.136623 3.457651 3.938755 3.392270 9 H 2.134529 1.089602 2.183453 3.472309 3.913090 10 C 3.696420 2.460970 1.374291 2.474610 3.772757 11 C 4.214417 3.761354 2.462894 1.368431 2.455782 12 H 3.433315 3.913795 3.476398 2.182399 1.090373 13 H 2.180870 3.397221 3.948297 3.457256 2.138019 14 H 4.923993 4.218385 2.778852 2.169929 3.457916 15 S 4.667259 3.761832 2.810692 3.169383 4.262366 16 O 4.867787 4.196521 3.002442 2.657404 3.703938 17 O 4.435674 3.663075 3.251975 3.821884 4.588368 18 H 4.604364 3.445800 2.162511 2.791065 4.228999 19 H 4.862306 4.633536 3.452415 2.150854 2.710723 6 7 8 9 10 6 C 0.000000 7 H 4.870215 0.000000 8 H 2.180183 4.762352 0.000000 9 H 3.438153 2.443751 2.491029 0.000000 10 C 4.230060 1.082707 4.593139 2.664168 0.000000 11 C 3.692095 3.967105 5.303136 4.634382 2.885840 12 H 2.134663 5.589007 4.305259 5.003197 4.643480 13 H 1.087819 5.929553 2.463595 4.306865 5.315920 14 H 4.614385 3.713343 6.007249 4.921889 2.682072 15 S 4.886465 2.795700 5.550741 4.091034 2.325533 16 O 4.661994 3.705325 5.871157 4.821918 2.870111 17 O 4.859810 3.171843 5.115892 3.822722 3.031836 18 H 4.932120 1.801036 5.557792 3.705785 1.083730 19 H 4.053551 5.028628 5.925078 5.577737 3.951744 11 12 13 14 15 11 C 0.000000 12 H 2.658851 0.000000 13 H 4.590108 2.495497 0.000000 14 H 1.084531 3.720811 5.570236 0.000000 15 S 3.116061 4.880646 5.858483 3.050961 0.000000 16 O 2.103225 4.039917 5.575478 2.159775 1.451823 17 O 4.155838 5.302834 5.729639 4.317375 1.425885 18 H 2.694946 4.934275 6.013946 2.098251 2.545498 19 H 1.083278 2.462295 4.776104 1.811523 3.811514 16 17 18 19 16 O 0.000000 17 O 2.613057 0.000000 18 H 2.775081 3.624472 0.000000 19 H 2.530217 4.809763 3.720063 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515448 -1.171203 -0.231023 2 6 0 -1.427588 -1.401961 0.541435 3 6 0 -0.489540 -0.335044 0.880646 4 6 0 -0.762851 0.998643 0.352291 5 6 0 -1.936093 1.173493 -0.498329 6 6 0 -2.778700 0.148735 -0.766758 7 1 0 0.910344 -1.626718 1.870990 8 1 0 -3.219375 -1.966602 -0.476326 9 1 0 -1.214454 -2.393822 0.938948 10 6 0 0.678593 -0.620250 1.546076 11 6 0 0.129033 2.022134 0.524379 12 1 0 -2.110385 2.171625 -0.901156 13 1 0 -3.661806 0.278721 -1.388511 14 1 0 0.886534 2.042426 1.300258 15 16 0 2.065484 -0.279589 -0.289296 16 8 0 1.767289 1.132257 -0.449168 17 8 0 1.817013 -1.382147 -1.158651 18 1 0 1.245109 0.129904 2.085332 19 1 0 0.057446 2.949725 -0.030545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575625 0.8107860 0.6888627 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98978 Alpha occ. eigenvalues -- -0.90295 -0.84633 -0.77304 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43959 -0.43350 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03549 -0.00811 0.02268 0.03183 0.04512 Alpha virt. eigenvalues -- 0.09320 0.10420 0.14091 0.14310 0.15865 Alpha virt. eigenvalues -- 0.16927 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98978 1 1 C 1S 0.01746 0.28031 -0.16915 0.37492 -0.15800 2 1PX 0.00949 0.07616 -0.03866 0.01534 -0.08771 3 1PY 0.00542 0.07252 -0.03896 0.06649 0.07886 4 1PZ 0.00376 0.03008 -0.01482 -0.00705 -0.07867 5 2 C 1S 0.03682 0.30310 -0.16209 0.14998 -0.36707 6 1PX 0.01454 -0.00728 0.01904 -0.15424 -0.04001 7 1PY 0.01572 0.10463 -0.04547 -0.00654 -0.01963 8 1PZ 0.00064 -0.03302 0.02461 -0.09603 -0.01960 9 3 C 1S 0.09731 0.38055 -0.12647 -0.27201 -0.30993 10 1PX 0.03427 -0.03690 0.04712 -0.15041 -0.04026 11 1PY 0.00677 0.03569 0.01155 -0.08262 0.18563 12 1PZ -0.00917 -0.04394 0.02566 -0.06011 -0.06059 13 4 C 1S 0.06821 0.38389 -0.10939 -0.27889 0.29212 14 1PX 0.02354 -0.01065 0.04869 -0.16611 -0.03751 15 1PY -0.01772 -0.05943 0.03619 -0.04588 0.19155 16 1PZ 0.00483 -0.00586 0.01387 -0.08306 -0.08854 17 5 C 1S 0.02355 0.30736 -0.15123 0.14489 0.38237 18 1PX 0.01037 0.03230 0.00480 -0.13180 0.03107 19 1PY -0.00767 -0.09036 0.05322 -0.10977 0.01350 20 1PZ 0.00674 0.04647 -0.01380 -0.05436 0.01746 21 6 C 1S 0.01506 0.27706 -0.16382 0.36626 0.17670 22 1PX 0.00851 0.09264 -0.04623 0.03903 0.04926 23 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13498 24 1PZ 0.00494 0.06169 -0.03265 0.03947 -0.00472 25 7 H 1S 0.03505 0.05694 -0.01687 -0.10554 -0.14018 26 8 H 1S 0.00366 0.08048 -0.05194 0.14333 -0.06412 27 9 H 1S 0.01328 0.09192 -0.05026 0.03752 -0.16769 28 10 C 1S 0.09894 0.18264 -0.02650 -0.30871 -0.30686 29 1PX 0.00115 -0.08348 0.03492 0.07198 0.09602 30 1PY 0.01571 0.03643 0.01521 -0.05432 0.02755 31 1PZ -0.04589 -0.04853 0.01266 0.04140 0.04127 32 11 C 1S 0.04408 0.20567 -0.00347 -0.33842 0.31403 33 1PX 0.00053 -0.05325 0.03957 0.04409 -0.08911 34 1PY -0.02948 -0.08544 0.00439 0.08567 -0.03173 35 1PZ -0.00116 -0.00994 0.00107 -0.01456 -0.04006 36 12 H 1S 0.00664 0.09601 -0.04533 0.03482 0.17744 37 13 H 1S 0.00299 0.07876 -0.04969 0.13847 0.07085 38 14 H 1S 0.02621 0.08189 0.01771 -0.15042 0.09584 39 15 S 1S 0.62512 -0.05912 0.05836 0.03923 -0.00585 40 1PX -0.12199 -0.02336 -0.01399 0.03445 0.01739 41 1PY 0.01080 0.16692 0.42134 0.08144 -0.00053 42 1PZ -0.18344 0.09973 0.09838 -0.05427 -0.04744 43 1D 0 -0.02559 -0.00849 -0.03372 -0.01125 -0.00119 44 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00460 45 1D-1 0.04959 -0.02973 -0.05373 -0.00611 0.00755 46 1D+2 -0.08189 0.00798 -0.02460 -0.01971 -0.00527 47 1D-2 -0.00388 -0.01387 -0.03386 -0.00481 -0.00161 48 16 O 1S 0.39514 0.16867 0.59377 0.15454 0.03068 49 1PX 0.02485 -0.01494 0.04287 0.05873 -0.02197 50 1PY -0.23578 -0.03155 -0.17859 -0.06511 0.01465 51 1PZ 0.00751 0.03340 0.04033 -0.03084 0.00262 52 17 O 1S 0.47501 -0.28161 -0.47916 -0.02375 0.05901 53 1PX 0.02956 -0.02663 -0.03271 0.00838 0.00906 54 1PY 0.22481 -0.07525 -0.09062 0.00982 0.01410 55 1PZ 0.14904 -0.05975 -0.10121 -0.01354 -0.00149 56 18 H 1S 0.04549 0.07304 0.00810 -0.13946 -0.09544 57 19 H 1S 0.01079 0.06884 -0.00169 -0.11757 0.14627 6 7 8 9 10 O O O O O Eigenvalues -- -0.90295 -0.84633 -0.77304 -0.74639 -0.71335 1 1 C 1S 0.30186 0.27573 0.10340 -0.14682 0.19177 2 1PX 0.08469 -0.16803 -0.14119 0.00151 -0.04883 3 1PY -0.14292 0.05056 0.14544 0.10890 -0.12680 4 1PZ 0.09582 -0.12547 -0.13064 -0.02699 0.00520 5 2 C 1S 0.28028 -0.19859 -0.29884 0.04912 -0.12701 6 1PX -0.16263 -0.12122 -0.01988 0.15545 -0.18482 7 1PY -0.05312 -0.07513 0.18805 0.06581 -0.06203 8 1PZ -0.08800 -0.06445 -0.06072 0.09169 -0.09867 9 3 C 1S -0.13611 -0.18345 0.20367 0.16174 -0.13082 10 1PX -0.14828 0.22227 -0.01407 -0.04672 0.09428 11 1PY 0.01976 -0.00027 0.30594 -0.10015 0.13128 12 1PZ -0.08518 0.12747 -0.08084 0.02873 0.05406 13 4 C 1S 0.10891 -0.19987 0.21726 -0.14620 0.16038 14 1PX 0.13703 0.17437 0.10170 0.08227 -0.11979 15 1PY 0.14116 0.14456 -0.25720 -0.06316 0.03442 16 1PZ 0.04168 0.06548 0.14594 0.06735 -0.08912 17 5 C 1S -0.30084 -0.17143 -0.28635 -0.07345 0.10647 18 1PX 0.13937 -0.14437 0.05281 -0.15117 0.18564 19 1PY 0.06899 -0.04313 -0.17303 -0.07632 0.08890 20 1PZ 0.07016 -0.08812 0.08587 -0.08121 0.10128 21 6 C 1S -0.26370 0.30216 0.10918 0.16777 -0.18827 22 1PX -0.03374 -0.11953 -0.06542 -0.05367 0.07109 23 1PY -0.20568 -0.15404 -0.22695 0.06327 -0.09164 24 1PZ 0.03407 -0.03764 0.02126 -0.05291 0.07411 25 7 H 1S -0.14841 0.15591 -0.17932 -0.06038 0.15026 26 8 H 1S 0.15050 0.18172 0.05569 -0.11084 0.16350 27 9 H 1S 0.11610 -0.07445 -0.25268 0.02471 -0.06666 28 10 C 1S -0.33200 0.31787 -0.16509 -0.09024 0.23974 29 1PX 0.02957 0.09552 -0.07820 -0.16674 0.10609 30 1PY 0.00327 0.02339 0.14301 -0.01682 0.00502 31 1PZ 0.01044 0.05887 -0.08025 -0.02331 0.13813 32 11 C 1S 0.36725 0.27451 -0.14998 0.12095 -0.20907 33 1PX -0.01728 0.09130 -0.02560 0.14437 -0.10416 34 1PY -0.00274 0.05762 -0.17510 0.07443 -0.11819 35 1PZ -0.00293 0.04999 0.04929 0.02350 -0.07153 36 12 H 1S -0.12569 -0.06556 -0.24987 -0.04246 0.05752 37 13 H 1S -0.12728 0.19350 0.05825 0.12456 -0.15387 38 14 H 1S 0.15462 0.19284 -0.06933 0.12489 -0.16423 39 15 S 1S -0.04023 0.03301 -0.00710 -0.41622 -0.31028 40 1PX 0.01676 -0.03054 -0.00519 -0.01561 -0.02093 41 1PY 0.00277 -0.03433 0.01492 -0.00275 -0.00061 42 1PZ -0.05385 0.07901 -0.02602 -0.08780 -0.00340 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 46 1D+2 -0.00411 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 48 16 O 1S 0.05735 -0.05203 -0.03138 0.41793 0.29742 49 1PX -0.03518 -0.04908 0.00426 -0.07432 -0.01836 50 1PY 0.03713 0.03394 -0.03235 0.25299 0.15729 51 1PZ 0.00893 0.05784 -0.01114 -0.02190 -0.04156 52 17 O 1S 0.06570 -0.01850 -0.00114 0.40020 0.31381 53 1PX 0.00670 -0.00849 -0.00029 -0.03159 -0.03586 54 1PY 0.00566 -0.00714 0.00755 -0.14186 -0.15219 55 1PZ -0.01140 0.02219 -0.01053 -0.13645 -0.11191 56 18 H 1S -0.13517 0.20955 -0.07440 -0.10494 0.18000 57 19 H 1S 0.16774 0.13583 -0.17388 0.08574 -0.13448 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56408 -0.54222 1 1 C 1S -0.03728 -0.02564 0.18477 0.01426 -0.02105 2 1PX 0.25915 0.12196 -0.10271 -0.04040 -0.13840 3 1PY 0.22786 -0.24827 -0.12711 -0.01214 -0.11639 4 1PZ 0.11131 0.14844 -0.04241 0.07619 -0.02693 5 2 C 1S -0.00619 0.07845 -0.18115 -0.00655 -0.00808 6 1PX -0.11180 -0.19914 -0.05145 -0.07880 0.04894 7 1PY 0.22484 -0.20051 0.18751 0.05286 -0.05395 8 1PZ -0.12767 -0.07263 -0.10221 0.08099 0.08931 9 3 C 1S -0.10237 -0.02696 0.20187 0.05863 0.02357 10 1PX -0.15144 0.08168 0.16006 -0.10877 -0.12620 11 1PY 0.05266 0.27300 -0.03029 0.07570 0.08699 12 1PZ -0.09879 -0.01193 0.05992 0.20851 -0.02687 13 4 C 1S -0.09189 -0.02706 -0.21229 -0.01082 0.06877 14 1PX -0.11640 0.17194 -0.10945 -0.11264 -0.09386 15 1PY -0.15451 -0.16598 -0.14002 0.01967 -0.13611 16 1PZ -0.02310 0.17010 -0.05926 0.21459 0.02852 17 5 C 1S -0.00559 0.08366 0.17286 0.01082 0.01855 18 1PX -0.00719 -0.23846 -0.00780 -0.08597 0.04008 19 1PY -0.27424 0.02781 0.20115 0.05545 0.01586 20 1PZ 0.07678 -0.16293 -0.07574 0.05896 0.05475 21 6 C 1S -0.03857 -0.03064 -0.19098 -0.01698 -0.01874 22 1PX 0.30361 0.01601 0.14051 -0.04016 -0.10135 23 1PY 0.00769 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1D 0 0.00267 -0.00280 0.00171 0.01162 0.01553 44 1D+1 -0.00336 -0.00290 0.00068 -0.01493 -0.01175 45 1D-1 0.01245 0.01549 0.00856 -0.01634 0.06067 46 1D+2 0.00075 0.00396 0.00908 -0.03259 -0.01040 47 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 48 16 O 1S 0.01550 -0.02773 0.00324 -0.09498 0.27022 49 1PX -0.02268 -0.07673 -0.04003 0.45790 0.05673 50 1PY 0.06265 -0.00532 0.04532 -0.12521 0.48167 51 1PZ 0.09595 0.13688 0.01590 -0.15938 -0.00965 52 17 O 1S 0.00684 0.05615 -0.05055 0.08521 -0.25804 53 1PX 0.00313 -0.04402 -0.01651 0.29476 0.30327 54 1PY -0.02292 -0.05160 0.05080 0.00592 0.20698 55 1PZ 0.04020 0.00127 0.03772 -0.26839 0.35889 56 18 H 1S 0.18852 0.14151 -0.11888 0.11862 0.02525 57 19 H 1S 0.07235 -0.22055 0.18063 0.03615 -0.04293 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 1 1 C 1S -0.02188 0.03196 0.05399 -0.04945 0.00716 2 1PX -0.17852 0.24005 0.09780 0.13000 -0.09960 3 1PY -0.04143 0.11263 0.13235 0.02565 0.33994 4 1PZ -0.10181 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852581 Mulliken charges: 1 1 C -0.058291 2 C -0.243016 3 C 0.191562 4 C -0.141849 5 C -0.079300 6 C -0.209038 7 H 0.173600 8 H 0.142551 9 H 0.161789 10 C -0.529627 11 C -0.101541 12 H 0.143522 13 H 0.153605 14 H 0.151156 15 S 1.191589 16 O -0.645510 17 O -0.621963 18 H 0.173342 19 H 0.147419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084261 2 C -0.081228 3 C 0.191562 4 C -0.141849 5 C 0.064221 6 C -0.055433 10 C -0.182685 11 C 0.197034 15 S 1.191589 16 O -0.645510 17 O -0.621963 APT charges: 1 1 C 0.092205 2 C -0.377311 3 C 0.421812 4 C -0.389176 5 C 0.002211 6 C -0.388795 7 H 0.226180 8 H 0.172874 9 H 0.181018 10 C -0.820323 11 C 0.035238 12 H 0.161274 13 H 0.194632 14 H 0.133674 15 S 1.084003 16 O -0.518758 17 O -0.584853 18 H 0.186416 19 H 0.187672 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265078 2 C -0.196294 3 C 0.421812 4 C -0.389176 5 C 0.163486 6 C -0.194163 10 C -0.407728 11 C 0.356583 15 S 1.084003 16 O -0.518758 17 O -0.584853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4350 Y= 1.3977 Z= 2.4964 Tot= 2.8939 N-N= 3.410637516621D+02 E-N=-6.107076154877D+02 KE=-3.438852081727D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910265 2 O -1.097433 -1.073443 3 O -1.081522 -0.901348 4 O -1.015903 -1.014802 5 O -0.989778 -1.004423 6 O -0.902945 -0.910542 7 O -0.846329 -0.860947 8 O -0.773041 -0.778210 9 O -0.746389 -0.663300 10 O -0.713350 -0.678468 11 O -0.633009 -0.623532 12 O -0.610611 -0.581180 13 O -0.591279 -0.608804 14 O -0.564085 -0.457052 15 O -0.542220 -0.411931 16 O -0.534578 -0.438558 17 O -0.527150 -0.524028 18 O -0.517152 -0.439438 19 O -0.510295 -0.510803 20 O -0.496228 -0.483930 21 O -0.478661 -0.444156 22 O -0.454128 -0.442686 23 O -0.439585 -0.332731 24 O -0.433495 -0.429669 25 O -0.424417 -0.287642 26 O -0.399866 -0.381511 27 O -0.378286 -0.372104 28 O -0.341872 -0.293161 29 O -0.310620 -0.335596 30 V -0.035488 -0.293160 31 V -0.008114 -0.172529 32 V 0.022684 -0.138812 33 V 0.031834 -0.272274 34 V 0.045123 -0.197247 35 V 0.093204 -0.224310 36 V 0.104198 -0.046638 37 V 0.140915 -0.216701 38 V 0.143101 -0.210923 39 V 0.158647 -0.229726 40 V 0.169274 -0.198194 41 V 0.181676 -0.213849 42 V 0.187306 -0.207659 43 V 0.193698 -0.211945 44 V 0.206805 -0.223438 45 V 0.208165 -0.236786 46 V 0.212825 -0.253300 47 V 0.214344 -0.248382 48 V 0.214700 -0.242242 49 V 0.223186 -0.221080 50 V 0.224967 -0.220855 51 V 0.226750 -0.233531 52 V 0.233118 -0.242221 53 V 0.284582 -0.064585 54 V 0.294017 -0.120917 55 V 0.300060 -0.096017 56 V 0.305206 -0.103165 57 V 0.335986 -0.038826 Total kinetic energy from orbitals=-3.438852081727D+01 Exact polarizability: 132.286 0.504 127.172 18.900 -2.744 59.983 Approx polarizability: 99.485 5.274 124.275 19.022 1.581 50.902 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -333.5222 -1.7351 -1.0963 -0.4194 0.0111 0.6296 Low frequencies --- 1.6243 63.4700 84.1383 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2244836 16.0818083 44.7244234 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.5222 63.4700 84.1383 Red. masses -- 7.0621 7.4391 5.2925 Frc consts -- 0.4628 0.0177 0.0221 IR Inten -- 32.7335 1.6155 0.0354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1345 176.8205 224.0791 Red. masses -- 6.5542 8.9245 4.8697 Frc consts -- 0.0512 0.1644 0.1441 IR Inten -- 2.6429 1.3570 19.2321 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.36 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.6992 295.2037 304.7740 Red. masses -- 3.9088 14.1870 9.0876 Frc consts -- 0.1357 0.7284 0.4973 IR Inten -- 0.1925 60.1086 71.1630 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 8 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.7562 420.3117 434.7310 Red. masses -- 2.7523 2.6371 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.3065 2.7047 9.3472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.00 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 13 14 15 A A A Frequencies -- 448.0583 490.0964 558.0295 Red. masses -- 2.8208 4.8935 6.7870 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1004 0.6700 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 17 18 A A A Frequencies -- 702.8300 711.1057 747.9144 Red. masses -- 1.1916 2.2660 1.1282 Frc consts -- 0.3468 0.6751 0.3718 IR Inten -- 23.5928 0.2290 5.9005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.10 -0.10 0.01 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.6084 821.9248 853.9989 Red. masses -- 1.2638 5.8125 2.9232 Frc consts -- 0.4917 2.3135 1.2561 IR Inten -- 41.5032 3.1837 32.6361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.12 -0.02 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 22 23 24 A A A Frequencies -- 894.0942 898.2703 948.7427 Red. masses -- 2.8637 1.9812 1.5130 Frc consts -- 1.3488 0.9419 0.8024 IR Inten -- 59.2381 44.3298 4.0270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 958.9868 962.0438 985.2756 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9167 2.9398 2.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1037.5053 1054.7585 1106.2011 Red. masses -- 1.3557 1.2912 1.7957 Frc consts -- 0.8598 0.8464 1.2947 IR Inten -- 112.2034 6.1951 5.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2153 1185.7391 1194.5097 Red. masses -- 1.3589 13.4994 1.0618 Frc consts -- 1.0908 11.1826 0.8926 IR Inten -- 6.2850 185.3271 2.8648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7815 1307.3299 1322.7610 Red. masses -- 1.3230 1.1620 1.1883 Frc consts -- 1.2628 1.1701 1.2250 IR Inten -- 1.4726 20.4106 25.6378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2512 1382.5814 1446.7104 Red. masses -- 1.8925 1.9371 6.5331 Frc consts -- 2.0601 2.1817 8.0562 IR Inten -- 5.7103 10.9822 22.8042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.2329 1650.1153 1661.8528 Red. masses -- 8.4136 9.6653 9.8383 Frc consts -- 12.3005 15.5057 16.0087 IR Inten -- 116.1995 76.1189 9.7738 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.03 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 43 44 45 A A A Frequencies -- 1735.5524 2708.0795 2717.0978 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0522 4.7361 4.7625 IR Inten -- 37.1597 39.7815 50.7947 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 19 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2717 2747.3595 2756.1421 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8711 53.2066 80.6184 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7836 2765.5173 2775.9014 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3280 203.1792 125.3643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.792282225.915682619.88512 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65756 0.81079 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.2 (Joules/Mol) 82.82989 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.06 165.65 254.40 322.40 (Kelvin) 349.19 424.73 438.50 501.78 604.73 625.48 644.66 705.14 802.88 1011.21 1023.12 1076.08 1169.16 1182.56 1228.71 1286.40 1292.41 1365.03 1379.77 1384.16 1417.59 1492.74 1517.56 1591.57 1679.36 1706.01 1718.63 1831.25 1880.95 1903.16 1955.66 1989.22 2081.49 2266.41 2374.14 2391.03 2497.07 3896.32 3909.29 3948.39 3952.83 3965.47 3973.59 3978.96 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720562D-44 -44.142329 -101.641468 Total V=0 0.373532D+17 16.572327 38.159194 Vib (Bot) 0.933131D-58 -58.030057 -133.619145 Vib (Bot) 1 0.325220D+01 0.512177 1.179332 Vib (Bot) 2 0.244607D+01 0.388469 0.894483 Vib (Bot) 3 0.177691D+01 0.249665 0.574874 Vib (Bot) 4 0.113714D+01 0.055813 0.128514 Vib (Bot) 5 0.881219D+00 -0.054916 -0.126449 Vib (Bot) 6 0.806919D+00 -0.093170 -0.214532 Vib (Bot) 7 0.645951D+00 -0.189801 -0.437032 Vib (Bot) 8 0.622306D+00 -0.205996 -0.474323 Vib (Bot) 9 0.529448D+00 -0.276177 -0.635920 Vib (Bot) 10 0.417660D+00 -0.379177 -0.873086 Vib (Bot) 11 0.399313D+00 -0.398686 -0.918009 Vib (Bot) 12 0.383337D+00 -0.416419 -0.958841 Vib (Bot) 13 0.338285D+00 -0.470718 -1.083868 Vib (Bot) 14 0.279054D+00 -0.554311 -1.276349 Vib (V=0) 0.483725D+03 2.684599 6.181517 Vib (V=0) 1 0.379041D+01 0.578686 1.332475 Vib (V=0) 2 0.299665D+01 0.476636 1.097495 Vib (V=0) 3 0.234591D+01 0.370312 0.852675 Vib (V=0) 4 0.174221D+01 0.241100 0.555154 Vib (V=0) 5 0.151319D+01 0.179893 0.414218 Vib (V=0) 6 0.144927D+01 0.161150 0.371062 Vib (V=0) 7 0.131686D+01 0.119538 0.275246 Vib (V=0) 8 0.129829D+01 0.113371 0.261047 Vib (V=0) 9 0.122823D+01 0.089279 0.205572 Vib (V=0) 10 0.115149D+01 0.061260 0.141057 Vib (V=0) 11 0.113988D+01 0.056861 0.130926 Vib (V=0) 12 0.113004D+01 0.053093 0.122251 Vib (V=0) 13 0.110369D+01 0.042845 0.098655 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902016D+06 5.955214 13.712388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001199 0.000001394 0.000001256 2 6 -0.000001285 0.000000842 -0.000001716 3 6 0.000012036 0.000002440 0.000003519 4 6 0.000007023 -0.000010188 0.000003354 5 6 -0.000001851 0.000001923 -0.000002148 6 6 0.000000869 -0.000002303 -0.000000057 7 1 0.000001781 -0.000002347 -0.000005838 8 1 -0.000000015 0.000000025 -0.000000017 9 1 -0.000000017 -0.000000079 0.000000124 10 6 -0.000001878 -0.000000177 -0.000007571 11 6 -0.000010627 -0.000005749 0.000004301 12 1 0.000000000 -0.000000033 0.000000031 13 1 -0.000000077 -0.000000020 -0.000000033 14 1 0.000000841 0.000000899 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3527,0.09954600,0.08597692||-0.00000120,-0.00000139,-0.00000126,0.0000 0129,-0.00000084,0.00000172,-0.00001204,-0.00000244,-0.00000352,-0.000 00702,0.00001019,-0.00000335,0.00000185,-0.00000192,0.00000215,-0.0000 0087,0.00000230,0.00000006,-0.00000178,0.00000235,0.00000584,0.0000000 1,-0.00000003,0.00000002,0.00000002,0.00000008,-0.00000012,0.00000188, 0.00000018,0.00000757,0.00001063,0.00000575,-0.00000430,0.,0.00000003, -0.00000003,0.00000008,0.00000002,0.00000003,-0.00000084,-0.00000090,0 .00000346,0.00001031,0.00000307,-0.00000913,-0.00000433,-0.00001347,-0 .00000338,-0.00000009,0.00000084,-0.00000133,-0.00000059,-0.00000084,0 .00000342,0.00000271,-0.00000297,0.00000217|||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 15:34:09 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_TS_DA_ENDO.chk" -------------- EX3_TS_DA_ENDO -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3935969141,1.2814759127,0.0103759585 C,0,-3.4638572695,1.0120898158,-0.7740687389 C,0,-4.4206463279,2.0509269612,-1.1464672217 C,0,-4.1860132032,3.3996742253,-0.638130673 C,0,-3.0303344571,3.6165253795,0.2267436617 C,0,-2.1688191502,2.6163785211,0.5261868026 H,0,-5.7752524962,0.7100297505,-2.1343515187 H,0,-1.6755826111,0.5069831149,0.2804925917 H,0,-3.6481521172,0.0087191511,-1.1568415034 C,0,-5.571559771,1.7271498084,-1.8241406825 C,0,-5.0982452649,4.3991157807,-0.8419773607 H,0,-2.8850913486,4.6253602677,0.6141313849 H,0,-1.2986104887,2.7776522969,1.1587034028 H,0,-5.8439445146,4.3882377488,-1.6293923331 S,0,-6.9940257954,2.0680191781,-0.0162400978 O,0,-6.7306122701,3.4889710451,0.1226828826 O,0,-6.7339224895,0.9869887688,0.8764344477 H,0,-6.1466457922,2.454405984,-2.3852510008 H,0,-5.0564072486,5.3377523695,-0.302809002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1032 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8147 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6007 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3605 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5741 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.448 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5873 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0779 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0367 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5012 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6837 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9637 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3497 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.343 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.7934 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4724 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9995 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6436 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.2049 calculate D2E/DX2 analytically ! ! A25 A(14,11,19) 113.3665 calculate D2E/DX2 analytically ! ! A26 A(16,11,19) 100.1747 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.468 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3635 calculate D2E/DX2 analytically ! ! A29 A(14,16,15) 113.8521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8435 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2439 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4468 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0881 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4888 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7904 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2135 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1766 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1161 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9072 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9677 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1678 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0863 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6863 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2322 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7036 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -160.3415 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.355 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 27.0071 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9542 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6595 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9122 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.7015 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5327 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 59.3214 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.4891 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7197 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -113.4262 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -6.2585 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3382 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1022 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3023 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2573 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -39.9423 calculate D2E/DX2 analytically ! ! D36 D(19,11,16,15) -164.7206 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 102.0712 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,14) 134.3287 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393597 1.281476 0.010376 2 6 0 -3.463857 1.012090 -0.774069 3 6 0 -4.420646 2.050927 -1.146467 4 6 0 -4.186013 3.399674 -0.638131 5 6 0 -3.030334 3.616525 0.226744 6 6 0 -2.168819 2.616379 0.526187 7 1 0 -5.775252 0.710030 -2.134352 8 1 0 -1.675583 0.506983 0.280493 9 1 0 -3.648152 0.008719 -1.156842 10 6 0 -5.571560 1.727150 -1.824141 11 6 0 -5.098245 4.399116 -0.841977 12 1 0 -2.885091 4.625360 0.614131 13 1 0 -1.298610 2.777652 1.158703 14 1 0 -5.843945 4.388238 -1.629392 15 16 0 -6.994026 2.068019 -0.016240 16 8 0 -6.730612 3.488971 0.122683 17 8 0 -6.733922 0.986989 0.876434 18 1 0 -6.146646 2.454406 -2.385251 19 1 0 -5.056407 5.337752 -0.302809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457493 1.460585 0.000000 4 C 2.849576 2.498109 1.460335 0.000000 5 C 2.429960 2.823589 2.503952 1.459666 0.000000 6 C 1.448638 2.437525 2.861509 2.457287 1.353576 7 H 4.044997 2.698918 2.146830 3.463892 4.642958 8 H 1.090113 2.136623 3.457651 3.938755 3.392270 9 H 2.134529 1.089602 2.183453 3.472309 3.913090 10 C 3.696420 2.460970 1.374291 2.474610 3.772757 11 C 4.214417 3.761354 2.462894 1.368431 2.455782 12 H 3.433315 3.913795 3.476398 2.182399 1.090373 13 H 2.180870 3.397221 3.948297 3.457256 2.138019 14 H 4.923993 4.218385 2.778852 2.169929 3.457916 15 S 4.667259 3.761832 2.810692 3.169383 4.262366 16 O 4.867787 4.196521 3.002442 2.657404 3.703938 17 O 4.435674 3.663075 3.251975 3.821884 4.588368 18 H 4.604364 3.445800 2.162511 2.791065 4.228999 19 H 4.862306 4.633536 3.452415 2.150854 2.710723 6 7 8 9 10 6 C 0.000000 7 H 4.870215 0.000000 8 H 2.180183 4.762352 0.000000 9 H 3.438153 2.443751 2.491029 0.000000 10 C 4.230060 1.082707 4.593139 2.664168 0.000000 11 C 3.692095 3.967105 5.303136 4.634382 2.885840 12 H 2.134663 5.589007 4.305259 5.003197 4.643480 13 H 1.087819 5.929553 2.463595 4.306865 5.315920 14 H 4.614385 3.713343 6.007249 4.921889 2.682072 15 S 4.886465 2.795700 5.550741 4.091034 2.325533 16 O 4.661994 3.705325 5.871157 4.821918 2.870111 17 O 4.859810 3.171843 5.115892 3.822722 3.031836 18 H 4.932120 1.801036 5.557792 3.705785 1.083730 19 H 4.053551 5.028628 5.925078 5.577737 3.951744 11 12 13 14 15 11 C 0.000000 12 H 2.658851 0.000000 13 H 4.590108 2.495497 0.000000 14 H 1.084531 3.720811 5.570236 0.000000 15 S 3.116061 4.880646 5.858483 3.050961 0.000000 16 O 2.103225 4.039917 5.575478 2.159775 1.451823 17 O 4.155838 5.302834 5.729639 4.317375 1.425885 18 H 2.694946 4.934275 6.013946 2.098251 2.545498 19 H 1.083278 2.462295 4.776104 1.811523 3.811514 16 17 18 19 16 O 0.000000 17 O 2.613057 0.000000 18 H 2.775081 3.624472 0.000000 19 H 2.530217 4.809763 3.720063 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515448 -1.171203 -0.231023 2 6 0 -1.427588 -1.401961 0.541435 3 6 0 -0.489540 -0.335044 0.880646 4 6 0 -0.762851 0.998643 0.352291 5 6 0 -1.936093 1.173493 -0.498329 6 6 0 -2.778700 0.148735 -0.766758 7 1 0 0.910344 -1.626718 1.870990 8 1 0 -3.219375 -1.966602 -0.476326 9 1 0 -1.214454 -2.393822 0.938948 10 6 0 0.678593 -0.620250 1.546076 11 6 0 0.129033 2.022134 0.524379 12 1 0 -2.110385 2.171625 -0.901156 13 1 0 -3.661806 0.278721 -1.388511 14 1 0 0.886534 2.042426 1.300258 15 16 0 2.065484 -0.279589 -0.289296 16 8 0 1.767289 1.132257 -0.449168 17 8 0 1.817013 -1.382147 -1.158651 18 1 0 1.245109 0.129904 2.085332 19 1 0 0.057446 2.949725 -0.030545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575625 0.8107860 0.6888627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753507620466 -2.213252642536 -0.436569286788 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.697750006245 -2.649321766715 1.023164162047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.925096932006 -0.633141376743 1.664179681285 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.441579168206 1.887161304977 0.665733587748 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.658685854099 2.217581272192 -0.941706018072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.250981451448 0.281069264243 -1.448962087556 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.720301057448 -3.074051136983 3.535658606008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.083736931587 -3.716338844502 -0.900125899142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.294985762458 -4.523668610469 1.774355424641 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 C10 Shell 10 SP 6 bf 28 - 31 1.282355067511 -1.172103158057 2.921659613304 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 C11 Shell 11 SP 6 bf 32 - 35 0.243836793441 3.821278689643 0.990932193420 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 H12 Shell 12 S 6 bf 36 - 36 -3.988050363535 4.103775951160 -1.702937127131 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 H13 Shell 13 S 6 bf 37 - 37 -6.919809951562 0.526706334552 -2.623905498756 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 H14 Shell 14 S 6 bf 38 - 38 1.675305668687 3.859625414705 2.457131903088 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 S15 Shell 15 SPD 6 bf 39 - 47 3.903198482109 -0.528347225922 -0.546690935142 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 O16 Shell 16 SP 6 bf 48 - 51 3.339691676502 2.139656534208 -0.848804415320 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 O17 Shell 17 SP 6 bf 52 - 55 3.433656264636 -2.611879037032 -2.189532927678 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 H18 Shell 18 S 6 bf 56 - 56 2.352915471640 0.245483807436 3.940706770541 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 0.108556597624 5.574173199414 -0.057721545327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0637516621 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_TS_DA_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=1902639. 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) = -0.540824130206E-02 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.90D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98978 Alpha occ. eigenvalues -- -0.90295 -0.84633 -0.77304 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43959 -0.43350 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03549 -0.00811 0.02268 0.03183 0.04512 Alpha virt. eigenvalues -- 0.09320 0.10420 0.14091 0.14310 0.15865 Alpha virt. eigenvalues -- 0.16927 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98978 1 1 C 1S 0.01746 0.28031 -0.16915 0.37492 -0.15800 2 1PX 0.00949 0.07616 -0.03866 0.01534 -0.08771 3 1PY 0.00542 0.07252 -0.03896 0.06649 0.07886 4 1PZ 0.00376 0.03008 -0.01482 -0.00705 -0.07867 5 2 C 1S 0.03682 0.30310 -0.16209 0.14998 -0.36707 6 1PX 0.01454 -0.00728 0.01904 -0.15424 -0.04001 7 1PY 0.01572 0.10463 -0.04547 -0.00654 -0.01963 8 1PZ 0.00064 -0.03302 0.02461 -0.09603 -0.01960 9 3 C 1S 0.09731 0.38055 -0.12647 -0.27201 -0.30993 10 1PX 0.03427 -0.03690 0.04712 -0.15041 -0.04026 11 1PY 0.00677 0.03569 0.01155 -0.08262 0.18563 12 1PZ -0.00917 -0.04394 0.02566 -0.06011 -0.06059 13 4 C 1S 0.06821 0.38389 -0.10939 -0.27889 0.29212 14 1PX 0.02354 -0.01065 0.04869 -0.16611 -0.03751 15 1PY -0.01772 -0.05943 0.03619 -0.04588 0.19155 16 1PZ 0.00483 -0.00586 0.01387 -0.08306 -0.08854 17 5 C 1S 0.02355 0.30736 -0.15123 0.14489 0.38237 18 1PX 0.01037 0.03230 0.00480 -0.13180 0.03107 19 1PY -0.00767 -0.09036 0.05322 -0.10977 0.01350 20 1PZ 0.00674 0.04647 -0.01380 -0.05436 0.01746 21 6 C 1S 0.01506 0.27706 -0.16382 0.36626 0.17670 22 1PX 0.00851 0.09264 -0.04623 0.03903 0.04926 23 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13498 24 1PZ 0.00494 0.06169 -0.03265 0.03947 -0.00472 25 7 H 1S 0.03505 0.05694 -0.01687 -0.10554 -0.14018 26 8 H 1S 0.00366 0.08048 -0.05194 0.14333 -0.06412 27 9 H 1S 0.01328 0.09192 -0.05026 0.03752 -0.16769 28 10 C 1S 0.09894 0.18264 -0.02650 -0.30871 -0.30686 29 1PX 0.00115 -0.08348 0.03492 0.07198 0.09602 30 1PY 0.01571 0.03643 0.01521 -0.05432 0.02755 31 1PZ -0.04589 -0.04853 0.01266 0.04140 0.04127 32 11 C 1S 0.04408 0.20567 -0.00347 -0.33842 0.31403 33 1PX 0.00053 -0.05325 0.03957 0.04409 -0.08911 34 1PY -0.02948 -0.08544 0.00439 0.08567 -0.03173 35 1PZ -0.00116 -0.00994 0.00107 -0.01456 -0.04006 36 12 H 1S 0.00664 0.09601 -0.04533 0.03482 0.17744 37 13 H 1S 0.00299 0.07876 -0.04969 0.13847 0.07085 38 14 H 1S 0.02621 0.08189 0.01771 -0.15042 0.09584 39 15 S 1S 0.62512 -0.05912 0.05836 0.03923 -0.00585 40 1PX -0.12199 -0.02336 -0.01399 0.03445 0.01739 41 1PY 0.01080 0.16692 0.42134 0.08144 -0.00053 42 1PZ -0.18344 0.09973 0.09838 -0.05427 -0.04744 43 1D 0 -0.02559 -0.00849 -0.03372 -0.01125 -0.00119 44 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00460 45 1D-1 0.04959 -0.02973 -0.05373 -0.00611 0.00755 46 1D+2 -0.08189 0.00798 -0.02460 -0.01971 -0.00527 47 1D-2 -0.00388 -0.01387 -0.03386 -0.00481 -0.00161 48 16 O 1S 0.39514 0.16867 0.59377 0.15454 0.03068 49 1PX 0.02485 -0.01494 0.04287 0.05873 -0.02197 50 1PY -0.23578 -0.03155 -0.17859 -0.06511 0.01465 51 1PZ 0.00751 0.03340 0.04033 -0.03084 0.00262 52 17 O 1S 0.47501 -0.28161 -0.47916 -0.02375 0.05901 53 1PX 0.02956 -0.02663 -0.03271 0.00838 0.00906 54 1PY 0.22481 -0.07525 -0.09062 0.00982 0.01410 55 1PZ 0.14904 -0.05975 -0.10121 -0.01354 -0.00149 56 18 H 1S 0.04549 0.07304 0.00810 -0.13946 -0.09544 57 19 H 1S 0.01079 0.06884 -0.00169 -0.11757 0.14627 6 7 8 9 10 O O O O O Eigenvalues -- -0.90295 -0.84633 -0.77304 -0.74639 -0.71335 1 1 C 1S 0.30186 0.27573 0.10340 -0.14682 0.19177 2 1PX 0.08469 -0.16803 -0.14119 0.00151 -0.04883 3 1PY -0.14292 0.05056 0.14544 0.10890 -0.12680 4 1PZ 0.09582 -0.12547 -0.13064 -0.02699 0.00520 5 2 C 1S 0.28028 -0.19859 -0.29884 0.04912 -0.12701 6 1PX -0.16263 -0.12122 -0.01988 0.15545 -0.18482 7 1PY -0.05312 -0.07513 0.18805 0.06581 -0.06203 8 1PZ -0.08800 -0.06445 -0.06072 0.09169 -0.09867 9 3 C 1S -0.13611 -0.18345 0.20367 0.16174 -0.13082 10 1PX -0.14828 0.22227 -0.01407 -0.04672 0.09428 11 1PY 0.01976 -0.00027 0.30594 -0.10015 0.13128 12 1PZ -0.08518 0.12747 -0.08084 0.02873 0.05406 13 4 C 1S 0.10891 -0.19987 0.21726 -0.14620 0.16038 14 1PX 0.13703 0.17437 0.10170 0.08227 -0.11979 15 1PY 0.14116 0.14456 -0.25720 -0.06316 0.03442 16 1PZ 0.04168 0.06548 0.14594 0.06735 -0.08912 17 5 C 1S -0.30084 -0.17143 -0.28635 -0.07345 0.10647 18 1PX 0.13937 -0.14437 0.05281 -0.15117 0.18564 19 1PY 0.06899 -0.04313 -0.17303 -0.07632 0.08890 20 1PZ 0.07016 -0.08812 0.08587 -0.08121 0.10128 21 6 C 1S -0.26370 0.30216 0.10918 0.16777 -0.18827 22 1PX -0.03374 -0.11953 -0.06542 -0.05367 0.07109 23 1PY -0.20568 -0.15404 -0.22695 0.06327 -0.09164 24 1PZ 0.03407 -0.03764 0.02126 -0.05291 0.07411 25 7 H 1S -0.14841 0.15591 -0.17932 -0.06038 0.15026 26 8 H 1S 0.15050 0.18172 0.05569 -0.11084 0.16350 27 9 H 1S 0.11610 -0.07445 -0.25268 0.02471 -0.06666 28 10 C 1S -0.33200 0.31787 -0.16509 -0.09024 0.23974 29 1PX 0.02957 0.09552 -0.07820 -0.16674 0.10609 30 1PY 0.00327 0.02339 0.14301 -0.01682 0.00502 31 1PZ 0.01044 0.05887 -0.08025 -0.02331 0.13813 32 11 C 1S 0.36725 0.27451 -0.14998 0.12095 -0.20907 33 1PX -0.01728 0.09130 -0.02560 0.14437 -0.10416 34 1PY -0.00274 0.05762 -0.17510 0.07443 -0.11819 35 1PZ -0.00293 0.04999 0.04929 0.02350 -0.07153 36 12 H 1S -0.12569 -0.06556 -0.24987 -0.04246 0.05752 37 13 H 1S -0.12728 0.19350 0.05825 0.12456 -0.15387 38 14 H 1S 0.15462 0.19284 -0.06933 0.12489 -0.16423 39 15 S 1S -0.04023 0.03301 -0.00710 -0.41622 -0.31028 40 1PX 0.01676 -0.03054 -0.00519 -0.01561 -0.02093 41 1PY 0.00277 -0.03433 0.01492 -0.00275 -0.00061 42 1PZ -0.05385 0.07901 -0.02602 -0.08780 -0.00340 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 46 1D+2 -0.00411 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 48 16 O 1S 0.05735 -0.05203 -0.03138 0.41793 0.29742 49 1PX -0.03518 -0.04908 0.00426 -0.07432 -0.01836 50 1PY 0.03713 0.03394 -0.03235 0.25299 0.15729 51 1PZ 0.00893 0.05784 -0.01114 -0.02190 -0.04156 52 17 O 1S 0.06570 -0.01850 -0.00114 0.40020 0.31381 53 1PX 0.00670 -0.00849 -0.00029 -0.03159 -0.03586 54 1PY 0.00566 -0.00714 0.00755 -0.14186 -0.15219 55 1PZ -0.01140 0.02219 -0.01053 -0.13645 -0.11191 56 18 H 1S -0.13517 0.20955 -0.07440 -0.10494 0.18000 57 19 H 1S 0.16774 0.13583 -0.17388 0.08574 -0.13448 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56408 -0.54222 1 1 C 1S -0.03728 -0.02564 0.18477 0.01426 -0.02105 2 1PX 0.25915 0.12196 -0.10271 -0.04040 -0.13840 3 1PY 0.22786 -0.24827 -0.12711 -0.01214 -0.11639 4 1PZ 0.11131 0.14844 -0.04241 0.07619 -0.02693 5 2 C 1S -0.00619 0.07845 -0.18115 -0.00655 -0.00808 6 1PX -0.11180 -0.19914 -0.05145 -0.07880 0.04894 7 1PY 0.22484 -0.20051 0.18751 0.05286 -0.05395 8 1PZ -0.12767 -0.07263 -0.10221 0.08099 0.08931 9 3 C 1S -0.10237 -0.02696 0.20187 0.05863 0.02357 10 1PX -0.15144 0.08168 0.16006 -0.10877 -0.12620 11 1PY 0.05266 0.27300 -0.03029 0.07570 0.08699 12 1PZ -0.09879 -0.01193 0.05992 0.20851 -0.02687 13 4 C 1S -0.09189 -0.02706 -0.21229 -0.01082 0.06877 14 1PX -0.11640 0.17194 -0.10945 -0.11264 -0.09386 15 1PY -0.15451 -0.16598 -0.14002 0.01967 -0.13611 16 1PZ -0.02310 0.17010 -0.05926 0.21459 0.02852 17 5 C 1S -0.00559 0.08366 0.17286 0.01082 0.01855 18 1PX -0.00719 -0.23846 -0.00780 -0.08597 0.04008 19 1PY -0.27424 0.02781 0.20115 0.05545 0.01586 20 1PZ 0.07678 -0.16293 -0.07574 0.05896 0.05475 21 6 C 1S -0.03857 -0.03064 -0.19098 -0.01698 -0.01874 22 1PX 0.30361 0.01601 0.14051 -0.04016 -0.10135 23 1PY 0.00769 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0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85648 37 13 H 1S 0.00000 0.84639 38 14 H 1S 0.00000 0.00000 0.84884 39 15 S 1S 0.00000 0.00000 0.00000 1.87475 40 1PX 0.00000 0.00000 0.00000 0.00000 0.83044 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PY 0.77142 42 1PZ 0.00000 0.85478 43 1D 0 0.00000 0.00000 0.07088 44 1D+1 0.00000 0.00000 0.00000 0.01594 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.12716 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D+2 0.18492 47 1D-2 0.00000 0.07814 48 16 O 1S 0.00000 0.00000 1.88458 49 1PX 0.00000 0.00000 0.00000 1.62495 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42174 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.71424 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64456 54 1PY 0.00000 0.00000 0.00000 1.47311 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62949 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 0.82666 57 19 H 1S 0.00000 0.85258 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99534 3 1PY 1.00999 4 1PZ 0.94449 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06604 8 1PZ 1.05182 9 3 C 1S 1.09042 10 1PX 0.90025 11 1PY 0.93295 12 1PZ 0.88482 13 4 C 1S 1.08720 14 1PX 1.00767 15 1PY 0.98691 16 1PZ 1.06007 17 5 C 1S 1.10927 18 1PX 0.96208 19 1PY 1.04599 20 1PZ 0.96196 21 6 C 1S 1.10591 22 1PX 1.06237 23 1PY 0.98569 24 1PZ 1.05508 25 7 H 1S 0.82640 26 8 H 1S 0.85745 27 9 H 1S 0.83821 28 10 C 1S 1.12811 29 1PX 1.09153 30 1PY 1.17045 31 1PZ 1.13954 32 11 C 1S 1.13724 33 1PX 0.94312 34 1PY 1.02693 35 1PZ 0.99425 36 12 H 1S 0.85648 37 13 H 1S 0.84639 38 14 H 1S 0.84884 39 15 S 1S 1.87475 40 1PX 0.83044 41 1PY 0.77142 42 1PZ 0.85478 43 1D 0 0.07088 44 1D+1 0.01594 45 1D-1 0.12716 46 1D+2 0.18492 47 1D-2 0.07814 48 16 O 1S 1.88458 49 1PX 1.62495 50 1PY 1.42174 51 1PZ 1.71424 52 17 O 1S 1.87481 53 1PX 1.64456 54 1PY 1.47311 55 1PZ 1.62949 56 18 H 1S 0.82666 57 19 H 1S 0.85258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058291 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243016 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141849 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079300 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209038 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857449 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838211 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529627 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101541 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856478 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848844 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808411 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645510 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621963 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826658 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852581 Mulliken charges: 1 1 C -0.058291 2 C -0.243016 3 C 0.191562 4 C -0.141849 5 C -0.079300 6 C -0.209038 7 H 0.173600 8 H 0.142551 9 H 0.161789 10 C -0.529627 11 C -0.101541 12 H 0.143522 13 H 0.153605 14 H 0.151156 15 S 1.191589 16 O -0.645510 17 O -0.621963 18 H 0.173342 19 H 0.147419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084261 2 C -0.081228 3 C 0.191562 4 C -0.141849 5 C 0.064221 6 C -0.055433 10 C -0.182685 11 C 0.197034 15 S 1.191589 16 O -0.645510 17 O -0.621963 APT charges: 1 1 C 0.092205 2 C -0.377311 3 C 0.421812 4 C -0.389176 5 C 0.002211 6 C -0.388795 7 H 0.226180 8 H 0.172874 9 H 0.181018 10 C -0.820323 11 C 0.035238 12 H 0.161274 13 H 0.194632 14 H 0.133673 15 S 1.084003 16 O -0.518758 17 O -0.584853 18 H 0.186416 19 H 0.187672 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265078 2 C -0.196294 3 C 0.421812 4 C -0.389176 5 C 0.163486 6 C -0.194163 10 C -0.407728 11 C 0.356583 15 S 1.084003 16 O -0.518758 17 O -0.584853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4350 Y= 1.3977 Z= 2.4964 Tot= 2.8939 N-N= 3.410637516621D+02 E-N=-6.107076154844D+02 KE=-3.438852081785D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910265 2 O -1.097433 -1.073443 3 O -1.081522 -0.901348 4 O -1.015903 -1.014802 5 O -0.989778 -1.004423 6 O -0.902945 -0.910542 7 O -0.846329 -0.860947 8 O -0.773041 -0.778210 9 O -0.746389 -0.663300 10 O -0.713350 -0.678468 11 O -0.633009 -0.623532 12 O -0.610611 -0.581180 13 O -0.591279 -0.608804 14 O -0.564085 -0.457052 15 O -0.542220 -0.411931 16 O -0.534578 -0.438558 17 O -0.527150 -0.524028 18 O -0.517152 -0.439438 19 O -0.510295 -0.510803 20 O -0.496228 -0.483930 21 O -0.478661 -0.444156 22 O -0.454128 -0.442686 23 O -0.439585 -0.332731 24 O -0.433495 -0.429669 25 O -0.424417 -0.287642 26 O -0.399866 -0.381511 27 O -0.378286 -0.372104 28 O -0.341872 -0.293161 29 O -0.310620 -0.335596 30 V -0.035488 -0.293160 31 V -0.008114 -0.172529 32 V 0.022684 -0.138812 33 V 0.031834 -0.272274 34 V 0.045123 -0.197247 35 V 0.093204 -0.224310 36 V 0.104198 -0.046638 37 V 0.140915 -0.216701 38 V 0.143101 -0.210923 39 V 0.158647 -0.229726 40 V 0.169274 -0.198194 41 V 0.181676 -0.213849 42 V 0.187306 -0.207659 43 V 0.193698 -0.211945 44 V 0.206805 -0.223438 45 V 0.208165 -0.236786 46 V 0.212825 -0.253300 47 V 0.214344 -0.248382 48 V 0.214700 -0.242242 49 V 0.223186 -0.221080 50 V 0.224967 -0.220855 51 V 0.226750 -0.233531 52 V 0.233118 -0.242221 53 V 0.284582 -0.064585 54 V 0.294017 -0.120917 55 V 0.300060 -0.096017 56 V 0.305206 -0.103165 57 V 0.335986 -0.038826 Total kinetic energy from orbitals=-3.438852081785D+01 Exact polarizability: 132.286 0.504 127.172 18.900 -2.744 59.983 Approx polarizability: 99.485 5.274 124.275 19.022 1.581 50.902 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.5222 -1.7351 -1.0963 -0.4194 0.0111 0.6296 Low frequencies --- 1.6244 63.4700 84.1383 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2244809 16.0818072 44.7244227 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.5222 63.4700 84.1383 Red. masses -- 7.0621 7.4391 5.2925 Frc consts -- 0.4628 0.0177 0.0221 IR Inten -- 32.7334 1.6155 0.0354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1345 176.8205 224.0791 Red. masses -- 6.5542 8.9245 4.8697 Frc consts -- 0.0512 0.1644 0.1441 IR Inten -- 2.6429 1.3570 19.2321 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.36 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.6992 295.2037 304.7740 Red. masses -- 3.9088 14.1870 9.0876 Frc consts -- 0.1357 0.7284 0.4973 IR Inten -- 0.1925 60.1086 71.1630 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 8 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.7562 420.3117 434.7310 Red. masses -- 2.7523 2.6371 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.3065 2.7047 9.3473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.00 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 13 14 15 A A A Frequencies -- 448.0583 490.0964 558.0295 Red. masses -- 2.8208 4.8935 6.7870 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1004 0.6700 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 17 18 A A A Frequencies -- 702.8300 711.1057 747.9144 Red. masses -- 1.1916 2.2660 1.1282 Frc consts -- 0.3468 0.6751 0.3718 IR Inten -- 23.5928 0.2290 5.9005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.10 -0.10 0.01 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.6084 821.9248 853.9990 Red. masses -- 1.2638 5.8125 2.9232 Frc consts -- 0.4917 2.3135 1.2561 IR Inten -- 41.5032 3.1837 32.6361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.12 -0.02 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 22 23 24 A A A Frequencies -- 894.0942 898.2703 948.7427 Red. masses -- 2.8637 1.9812 1.5130 Frc consts -- 1.3488 0.9419 0.8024 IR Inten -- 59.2381 44.3298 4.0270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 958.9868 962.0438 985.2756 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9167 2.9398 2.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1037.5053 1054.7585 1106.2011 Red. masses -- 1.3557 1.2912 1.7957 Frc consts -- 0.8598 0.8464 1.2947 IR Inten -- 112.2034 6.1951 5.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2153 1185.7391 1194.5097 Red. masses -- 1.3589 13.4994 1.0618 Frc consts -- 1.0908 11.1826 0.8926 IR Inten -- 6.2850 185.3271 2.8648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7815 1307.3299 1322.7610 Red. masses -- 1.3230 1.1620 1.1883 Frc consts -- 1.2628 1.1701 1.2250 IR Inten -- 1.4726 20.4106 25.6378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2512 1382.5814 1446.7104 Red. masses -- 1.8925 1.9371 6.5331 Frc consts -- 2.0601 2.1817 8.0562 IR Inten -- 5.7103 10.9822 22.8042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.2329 1650.1153 1661.8528 Red. masses -- 8.4136 9.6653 9.8383 Frc consts -- 12.3005 15.5057 16.0087 IR Inten -- 116.1995 76.1189 9.7738 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.03 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 43 44 45 A A A Frequencies -- 1735.5524 2708.0795 2717.0978 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0522 4.7361 4.7625 IR Inten -- 37.1597 39.7815 50.7947 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 19 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2717 2747.3595 2756.1421 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8711 53.2066 80.6184 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7836 2765.5173 2775.9014 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3280 203.1792 125.3643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.792282225.915682619.88512 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65756 0.81079 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.2 (Joules/Mol) 82.82989 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.06 165.65 254.40 322.40 (Kelvin) 349.19 424.73 438.50 501.78 604.73 625.48 644.66 705.14 802.88 1011.21 1023.12 1076.08 1169.16 1182.56 1228.71 1286.40 1292.41 1365.03 1379.77 1384.16 1417.59 1492.74 1517.56 1591.57 1679.36 1706.01 1718.63 1831.25 1880.95 1903.16 1955.66 1989.22 2081.49 2266.41 2374.14 2391.03 2497.07 3896.32 3909.29 3948.39 3952.83 3965.47 3973.59 3978.96 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720562D-44 -44.142329 -101.641468 Total V=0 0.373531D+17 16.572327 38.159193 Vib (Bot) 0.933131D-58 -58.030057 -133.619145 Vib (Bot) 1 0.325220D+01 0.512177 1.179332 Vib (Bot) 2 0.244607D+01 0.388469 0.894483 Vib (Bot) 3 0.177691D+01 0.249665 0.574874 Vib (Bot) 4 0.113714D+01 0.055813 0.128514 Vib (Bot) 5 0.881219D+00 -0.054916 -0.126449 Vib (Bot) 6 0.806919D+00 -0.093170 -0.214532 Vib (Bot) 7 0.645951D+00 -0.189801 -0.437032 Vib (Bot) 8 0.622306D+00 -0.205996 -0.474323 Vib (Bot) 9 0.529448D+00 -0.276177 -0.635920 Vib (Bot) 10 0.417660D+00 -0.379177 -0.873086 Vib (Bot) 11 0.399313D+00 -0.398686 -0.918009 Vib (Bot) 12 0.383337D+00 -0.416419 -0.958841 Vib (Bot) 13 0.338285D+00 -0.470718 -1.083868 Vib (Bot) 14 0.279054D+00 -0.554311 -1.276349 Vib (V=0) 0.483725D+03 2.684599 6.181517 Vib (V=0) 1 0.379041D+01 0.578686 1.332474 Vib (V=0) 2 0.299665D+01 0.476636 1.097495 Vib (V=0) 3 0.234591D+01 0.370312 0.852675 Vib (V=0) 4 0.174221D+01 0.241100 0.555154 Vib (V=0) 5 0.151319D+01 0.179893 0.414218 Vib (V=0) 6 0.144927D+01 0.161150 0.371062 Vib (V=0) 7 0.131686D+01 0.119538 0.275246 Vib (V=0) 8 0.129829D+01 0.113371 0.261047 Vib (V=0) 9 0.122823D+01 0.089279 0.205572 Vib (V=0) 10 0.115149D+01 0.061260 0.141057 Vib (V=0) 11 0.113988D+01 0.056861 0.130926 Vib (V=0) 12 0.113004D+01 0.053093 0.122251 Vib (V=0) 13 0.110369D+01 0.042845 0.098655 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902016D+06 5.955214 13.712388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001198 0.000001393 0.000001255 2 6 -0.000001284 0.000000842 -0.000001714 3 6 0.000012034 0.000002439 0.000003517 4 6 0.000007020 -0.000010185 0.000003353 5 6 -0.000001849 0.000001922 -0.000002148 6 6 0.000000868 -0.000002302 -0.000000056 7 1 0.000001781 -0.000002347 -0.000005837 8 1 -0.000000015 0.000000025 -0.000000017 9 1 -0.000000017 -0.000000080 0.000000124 10 6 -0.000001876 -0.000000176 -0.000007571 11 6 -0.000010624 -0.000005750 0.000004301 12 1 0.000000001 -0.000000033 0.000000030 13 1 -0.000000077 -0.000000020 -0.000000033 14 1 0.000000841 0.000000899 -0.000003458 15 16 -0.000010307 -0.000003072 0.000009136 16 8 0.000004333 0.000013467 0.000003379 17 8 0.000000093 -0.000000836 0.000001329 18 1 0.000000590 0.000000840 -0.000003416 19 1 -0.000002709 0.000002973 -0.000002174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013467 RMS 0.000004360 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043457 RMS 0.000009198 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 --- -0.03907 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02888 0.03060 0.03300 Eigenvalues --- 0.03445 0.06441 0.07428 0.08136 0.08681 Eigenvalues --- 0.09755 0.10323 0.10871 0.10939 0.11148 Eigenvalues --- 0.11329 0.13956 0.14789 0.14970 0.16478 Eigenvalues --- 0.19688 0.24031 0.26155 0.26251 0.26430 Eigenvalues --- 0.26932 0.27281 0.27437 0.28033 0.28424 Eigenvalues --- 0.31194 0.40346 0.41844 0.44158 0.46902 Eigenvalues --- 0.49352 0.60804 0.64173 0.67705 0.70874 Eigenvalues --- 0.90052 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70915 0.30524 -0.29619 -0.25698 0.23899 R18 R19 A27 R7 D17 1 -0.17498 0.14825 -0.13233 0.12578 -0.11690 Angle between quadratic step and forces= 70.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016615 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59703 0.00001 0.00000 -0.00002 -0.00002 2.59701 R8 2.75837 0.00000 0.00000 -0.00002 -0.00002 2.75835 R9 2.58596 0.00002 0.00000 0.00002 0.00002 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R15 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R16 3.97452 0.00000 0.00000 -0.00039 -0.00039 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08138 0.00000 0.00000 0.00014 0.00014 4.08153 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R20 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10221 0.00000 0.00000 0.00003 0.00003 2.10224 A9 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.06085 0.00000 0.00000 0.00002 0.00002 2.06087 A11 2.11249 0.00001 0.00000 -0.00005 -0.00005 2.11244 A12 2.10314 -0.00001 0.00000 0.00003 0.00003 2.10318 A13 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A20 2.14315 0.00000 0.00000 0.00004 0.00004 2.14319 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.16420 -0.00001 0.00000 -0.00004 -0.00004 2.16416 A23 1.70420 0.00004 0.00000 0.00008 0.00008 1.70428 A24 2.13288 0.00000 0.00000 0.00005 0.00005 2.13293 A25 1.97862 0.00000 0.00000 -0.00002 -0.00002 1.97860 A26 1.74838 -0.00003 0.00000 -0.00019 -0.00019 1.74819 A27 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A28 2.11819 0.00002 0.00000 -0.00002 -0.00002 2.11817 A29 1.98709 0.00002 0.00000 -0.00012 -0.00012 1.98698 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13267 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13793 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D8 -0.00373 0.00000 0.00000 -0.00001 -0.00001 -0.00373 D9 -0.00308 0.00000 0.00000 0.00002 0.00002 -0.00306 D10 -3.02145 -0.00001 0.00000 0.00000 0.00000 -3.02145 D11 3.13997 0.00000 0.00000 0.00003 0.00003 3.14000 D12 0.12161 -0.00001 0.00000 0.00000 0.00000 0.12161 D13 -0.02038 0.00000 0.00000 -0.00003 -0.00003 -0.02041 D14 -3.03838 0.00000 0.00000 -0.00006 -0.00006 -3.03844 D15 2.99649 0.00001 0.00000 0.00000 0.00000 2.99649 D16 -0.02151 0.00001 0.00000 -0.00003 -0.00003 -0.02154 D17 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D18 -2.79849 0.00001 0.00000 -0.00014 -0.00014 -2.79862 D19 -3.06052 -0.00001 0.00000 0.00000 0.00000 -3.06052 D20 0.47136 0.00000 0.00000 -0.00017 -0.00017 0.47120 D21 0.03411 -0.00001 0.00000 0.00002 0.00002 0.03413 D22 -3.11820 0.00000 0.00000 0.00002 0.00002 -3.11818 D23 3.05279 0.00000 0.00000 0.00005 0.00005 3.05284 D24 -0.09951 0.00000 0.00000 0.00005 0.00005 -0.09946 D25 -0.37582 0.00000 0.00000 -0.00009 -0.00009 -0.37590 D26 1.03535 0.00003 0.00000 0.00026 0.00026 1.03562 D27 2.90578 0.00002 0.00000 0.00010 0.00010 2.90588 D28 2.89235 0.00000 0.00000 -0.00012 -0.00012 2.89224 D29 -1.97966 0.00002 0.00000 0.00023 0.00023 -1.97943 D30 -0.10923 0.00001 0.00000 0.00007 0.00007 -0.10917 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69712 0.00000 0.00000 -0.00016 -0.00016 -0.69728 D36 -2.87492 0.00000 0.00000 -0.00018 -0.00018 -2.87509 D37 1.78148 0.00000 0.00000 0.00007 0.00007 1.78155 D38 2.34448 0.00000 0.00000 0.00004 0.00004 2.34451 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.017996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1032 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8147 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6007 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3605 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5741 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.448 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5873 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0779 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0367 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5012 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6837 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9637 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.343 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7934 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4724 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9995 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6436 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.2049 -DE/DX = 0.0 ! ! A25 A(14,11,19) 113.3665 -DE/DX = 0.0 ! ! A26 A(16,11,19) 100.1747 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.468 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3635 -DE/DX = 0.0 ! ! A29 A(14,16,15) 113.8521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8435 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2439 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0881 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4888 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7904 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1766 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1161 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9072 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9677 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1678 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0863 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6863 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2322 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7036 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.3415 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.355 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0071 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9542 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6595 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9122 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.7015 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5327 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3214 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.4891 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7197 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.4262 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -6.2585 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3382 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1022 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3023 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2573 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9423 -DE/DX = 0.0 ! ! D36 D(19,11,16,15) -164.7206 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 102.0712 -DE/DX = 0.0 ! ! D38 D(17,15,16,14) 134.3287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|SB6014|03-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||E X3_TS_DA_ENDO||0,1|C,-2.3935969141,1.2814759127,0.0103759585|C,-3.4638 572695,1.0120898158,-0.7740687389|C,-4.4206463279,2.0509269612,-1.1464 672217|C,-4.1860132032,3.3996742253,-0.638130673|C,-3.0303344571,3.616 5253795,0.2267436617|C,-2.1688191502,2.6163785211,0.5261868026|H,-5.77 52524962,0.7100297505,-2.1343515187|H,-1.6755826111,0.5069831149,0.280 4925917|H,-3.6481521172,0.0087191511,-1.1568415034|C,-5.571559771,1.72 71498084,-1.8241406825|C,-5.0982452649,4.3991157807,-0.8419773607|H,-2 .8850913486,4.6253602677,0.6141313849|H,-1.2986104887,2.7776522969,1.1 587034028|H,-5.8439445146,4.3882377488,-1.6293923331|S,-6.9940257954,2 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 15:34:14 2017.