Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2664. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\cheletropic\IRC calcs\E3_cheIRCprodE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.40248 0.85139 0. C 0.40246 2.27069 -0.00004 C -0.80042 2.97007 -0.06963 C -2.00725 2.25889 -0.137 C -2.00723 0.86313 -0.13696 C -0.80039 0.15198 -0.06956 C 1.74613 0.21216 0.08916 C 1.74611 2.90995 0.08909 H -0.80582 4.05848 -0.06968 H -2.94939 2.80348 -0.18871 H -2.94936 0.31852 -0.18865 H -0.80577 -0.93643 -0.06955 S 2.89306 1.56107 0.26848 O 3.42581 1.56111 1.6131 O 3.81354 1.56105 -0.84754 H 1.9627 3.53051 -0.80537 H 1.80298 3.62609 0.93506 H 1.96273 -0.40844 -0.80527 H 1.80302 -0.50394 0.93516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.7797 estimate D2E/DX2 ! ! R14 R(7,18) 1.11 estimate D2E/DX2 ! ! R15 R(7,19) 1.1098 estimate D2E/DX2 ! ! R16 R(8,13) 1.7797 estimate D2E/DX2 ! ! R17 R(8,16) 1.11 estimate D2E/DX2 ! ! R18 R(8,17) 1.1098 estimate D2E/DX2 ! ! R19 R(13,14) 1.4463 estimate D2E/DX2 ! ! R20 R(13,15) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3944 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4698 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3944 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4698 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3951 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5364 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4171 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 105.1833 estimate D2E/DX2 ! ! A20 A(1,7,18) 111.5595 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.6227 estimate D2E/DX2 ! ! A22 A(13,7,18) 112.2848 estimate D2E/DX2 ! ! A23 A(13,7,19) 112.285 estimate D2E/DX2 ! ! A24 A(18,7,19) 104.0929 estimate D2E/DX2 ! ! A25 A(2,8,13) 105.1833 estimate D2E/DX2 ! ! A26 A(2,8,16) 111.5595 estimate D2E/DX2 ! ! A27 A(2,8,17) 111.6228 estimate D2E/DX2 ! ! A28 A(13,8,16) 112.2848 estimate D2E/DX2 ! ! A29 A(13,8,17) 112.285 estimate D2E/DX2 ! ! A30 A(16,8,17) 104.0928 estimate D2E/DX2 ! ! A31 A(7,13,8) 98.5684 estimate D2E/DX2 ! ! A32 A(7,13,14) 109.3345 estimate D2E/DX2 ! ! A33 A(7,13,15) 109.41 estimate D2E/DX2 ! ! A34 A(8,13,14) 109.3345 estimate D2E/DX2 ! ! A35 A(8,13,15) 109.41 estimate D2E/DX2 ! ! A36 A(14,13,15) 118.8708 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.5147 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.5147 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1132 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9824 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.3552 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.5141 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 3.4392 estimate D2E/DX2 ! ! D10 D(2,1,7,18) -118.5467 estimate D2E/DX2 ! ! D11 D(2,1,7,19) 125.4612 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -176.0518 estimate D2E/DX2 ! ! D13 D(6,1,7,18) 61.9623 estimate D2E/DX2 ! ! D14 D(6,1,7,19) -54.0298 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.113 estimate D2E/DX2 ! ! D16 D(1,2,3,9) 179.9824 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -179.3551 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.5143 estimate D2E/DX2 ! ! D19 D(1,2,8,13) -3.4391 estimate D2E/DX2 ! ! D20 D(1,2,8,16) 118.5468 estimate D2E/DX2 ! ! D21 D(1,2,8,17) -125.4611 estimate D2E/DX2 ! ! D22 D(3,2,8,13) 176.0517 estimate D2E/DX2 ! ! D23 D(3,2,8,16) -61.9624 estimate D2E/DX2 ! ! D24 D(3,2,8,17) 54.0297 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.1134 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.8318 estimate D2E/DX2 ! ! D27 D(9,3,4,5) -179.9831 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.0379 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.945 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.945 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1135 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9831 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.8317 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0379 estimate D2E/DX2 ! ! D37 D(1,7,13,8) -4.7655 estimate D2E/DX2 ! ! D38 D(1,7,13,14) 109.2948 estimate D2E/DX2 ! ! D39 D(1,7,13,15) -118.9339 estimate D2E/DX2 ! ! D40 D(18,7,13,8) 116.7487 estimate D2E/DX2 ! ! D41 D(18,7,13,14) -129.191 estimate D2E/DX2 ! ! D42 D(18,7,13,15) 2.5804 estimate D2E/DX2 ! ! D43 D(19,7,13,8) -126.357 estimate D2E/DX2 ! ! D44 D(19,7,13,14) -12.2967 estimate D2E/DX2 ! ! D45 D(19,7,13,15) 119.4746 estimate D2E/DX2 ! ! D46 D(2,8,13,7) 4.7655 estimate D2E/DX2 ! ! D47 D(2,8,13,14) -109.2949 estimate D2E/DX2 ! ! D48 D(2,8,13,15) 118.9338 estimate D2E/DX2 ! ! D49 D(16,8,13,7) -116.7487 estimate D2E/DX2 ! ! D50 D(16,8,13,14) 129.1909 estimate D2E/DX2 ! ! D51 D(16,8,13,15) -2.5804 estimate D2E/DX2 ! ! D52 D(17,8,13,7) 126.3571 estimate D2E/DX2 ! ! D53 D(17,8,13,14) 12.2968 estimate D2E/DX2 ! ! D54 D(17,8,13,15) -119.4746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402477 0.851393 0.000000 2 6 0 0.402464 2.270685 -0.000036 3 6 0 -0.800416 2.970070 -0.069628 4 6 0 -2.007246 2.258894 -0.136999 5 6 0 -2.007233 0.863132 -0.136964 6 6 0 -0.800389 0.151983 -0.069558 7 6 0 1.746132 0.212155 0.089157 8 6 0 1.746106 2.909953 0.089091 9 1 0 -0.805815 4.058479 -0.069679 10 1 0 -2.949386 2.803482 -0.188713 11 1 0 -2.949363 0.318524 -0.188651 12 1 0 -0.805768 -0.936426 -0.069554 13 16 0 2.893064 1.561070 0.268475 14 8 0 3.425812 1.561108 1.613103 15 8 0 3.813540 1.561051 -0.847535 16 1 0 1.962697 3.530507 -0.805367 17 1 0 1.802982 3.626089 0.935055 18 1 0 1.962734 -0.408438 -0.805270 19 1 0 1.803021 -0.503938 0.935157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437333 1.393163 0.000000 4 C 2.794028 2.413628 1.402408 0.000000 5 C 2.413628 2.794028 2.429018 1.395762 0.000000 6 C 1.393162 2.437332 2.818087 2.429018 1.402408 7 C 1.490632 2.459867 3.757155 4.281137 3.816104 8 C 2.459867 1.490631 2.552172 3.816103 4.281137 9 H 3.427860 2.158934 1.088422 2.164827 3.414407 10 H 3.883458 3.399172 2.158704 1.089439 2.157612 11 H 3.399172 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906500 3.414406 2.164826 13 S 2.603602 2.603601 3.967542 4.966327 4.966328 14 O 3.499479 3.499479 4.762117 5.750468 5.750468 15 O 3.585705 3.585704 4.886621 5.905370 5.905370 16 H 3.203210 2.161027 2.913794 4.221867 4.829285 17 H 3.245717 2.161704 2.866606 4.187644 4.827100 18 H 2.161027 3.203208 4.426114 4.829284 4.221867 19 H 2.161704 3.245717 4.456031 4.827100 4.187644 6 7 8 9 10 6 C 0.000000 7 C 2.552172 0.000000 8 C 3.757154 2.697798 0.000000 9 H 3.906500 4.618644 2.802966 0.000000 10 H 3.415089 5.370296 4.704908 2.486782 0.000000 11 H 2.158705 4.704909 5.370296 4.312333 2.484958 12 H 1.088422 2.802966 4.618643 4.994905 4.312332 13 S 3.967542 1.779657 1.779656 4.475836 5.990562 14 O 4.762117 2.638827 2.638827 5.193774 6.740414 15 O 4.886621 2.640282 2.640282 5.308545 6.907594 16 H 4.426114 3.443622 1.109979 2.912842 5.003737 17 H 4.456030 3.517630 1.109838 2.828829 4.952226 18 H 2.913793 1.109978 3.443621 5.306534 5.901313 19 H 2.866606 1.109839 3.517630 5.350829 5.898091 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 S 5.990562 4.475836 0.000000 14 O 6.740415 5.193773 1.446321 0.000000 15 O 6.907594 5.308545 1.446636 2.490998 0.000000 16 H 5.901314 5.306535 2.428457 3.445030 2.702990 17 H 5.898092 5.350828 2.428356 2.712466 3.388857 18 H 5.003738 2.912843 2.428457 3.445031 2.702990 19 H 4.952226 2.828828 2.428357 2.712467 3.388858 16 17 18 19 16 H 0.000000 17 H 1.750347 0.000000 18 H 3.938945 4.396778 0.000000 19 H 4.396779 4.130027 1.750347 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035996 -0.698221 -0.709646 2 6 0 -0.035996 -0.698221 0.709646 3 6 0 0.004361 -1.902428 1.409044 4 6 0 0.047256 -3.110384 0.697881 5 6 0 0.047256 -3.110384 -0.697881 6 6 0 0.004361 -1.902428 -1.409044 7 6 0 -0.069700 0.647960 -1.348899 8 6 0 -0.069700 0.647960 1.348899 9 1 0 0.004828 -1.907797 2.497453 10 1 0 0.081647 -4.053309 1.242479 11 1 0 0.081647 -4.053309 -1.242479 12 1 0 0.004828 -1.907797 -2.497453 13 16 0 0.004361 1.806478 0.000000 14 8 0 1.294831 2.459572 0.000000 15 8 0 -1.190905 2.621398 0.000000 16 1 0 -0.980161 0.782126 1.969473 17 1 0 0.767576 0.781717 2.065013 18 1 0 -0.980161 0.782126 -1.969473 19 1 0 0.767576 0.781717 -2.065013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267984 0.6764099 0.6005523 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.068022624296 -1.319446365823 -1.341037265222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.068022624296 -1.319446365823 1.341037265222 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 0.008240192231 -3.595068277331 2.662706946761 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.089300748329 -5.877773138119 1.318803959125 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 0.089300748329 -5.877773138119 -1.318803959125 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 0.008240192231 -3.595068277331 -2.662706946761 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 C7 Shell 7 SP 6 bf 25 - 28 -0.131713945650 1.224466552613 -2.549050388671 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 C8 Shell 8 SP 6 bf 29 - 32 -0.131713945650 1.224466552613 2.549050388671 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 H9 Shell 9 S 6 bf 33 - 33 0.009123329906 -3.605213054035 4.719501976160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 0.154289650894 -7.659643825801 2.347945519043 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 H11 Shell 11 S 6 bf 35 - 35 0.154289650894 -7.659643825801 -2.347945519043 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 H12 Shell 12 S 6 bf 36 - 36 0.009123329906 -3.605213054035 -4.719501976160 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 S13 Shell 13 SPD 6 bf 37 - 45 0.008240192231 3.413748728375 0.000000000000 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 O14 Shell 14 SP 6 bf 46 - 49 2.446875758915 4.647916606455 0.000000000000 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 O15 Shell 15 SP 6 bf 50 - 53 -2.250484995166 4.953723460100 0.000000000000 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 H16 Shell 16 S 6 bf 54 - 54 -1.852235728942 1.478004150507 3.721764232456 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 H17 Shell 17 S 6 bf 55 - 55 1.450508991475 1.477231263039 3.902309138059 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 H18 Shell 18 S 6 bf 56 - 56 -1.852235728942 1.478004150507 -3.721764232456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.450508991475 1.477231263039 -3.902309138059 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 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9840820459 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.15D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101544251601 A.U. after 19 cycles NFock= 18 Conv=0.88D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52182 Alpha occ. eigenvalues -- -0.48034 -0.47601 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 1 1 C 1S 0.19765 0.37283 -0.00920 -0.23016 -0.28945 2 1PX 0.00010 0.00340 -0.01250 0.00580 -0.00160 3 1PY 0.06157 -0.09862 -0.01131 -0.17651 0.02746 4 1PZ 0.04093 0.06812 -0.00223 -0.04601 0.20378 5 2 C 1S 0.19765 0.37283 -0.00920 -0.23016 0.28945 6 1PX 0.00010 0.00340 -0.01250 0.00580 0.00160 7 1PY 0.06157 -0.09862 -0.01131 -0.17651 -0.02746 8 1PZ -0.04093 -0.06812 0.00223 0.04601 0.20378 9 3 C 1S 0.06692 0.33424 0.01121 0.13744 0.38424 10 1PX -0.00070 -0.00036 -0.00240 0.00516 -0.00163 11 1PY 0.03220 0.01605 -0.00807 -0.14936 0.05668 12 1PZ -0.02946 -0.12996 -0.00396 -0.04876 -0.00720 13 4 C 1S 0.03578 0.31594 0.02275 0.35749 0.15508 14 1PX -0.00071 -0.00389 -0.00066 -0.00102 -0.00272 15 1PY 0.02237 0.11092 0.00279 0.02770 0.07834 16 1PZ -0.00807 -0.06030 -0.00465 -0.07502 0.11349 17 5 C 1S 0.03578 0.31594 0.02275 0.35749 -0.15508 18 1PX -0.00071 -0.00389 -0.00066 -0.00102 0.00272 19 1PY 0.02237 0.11092 0.00279 0.02770 -0.07834 20 1PZ 0.00807 0.06030 0.00465 0.07502 0.11349 21 6 C 1S 0.06692 0.33424 0.01121 0.13744 -0.38424 22 1PX -0.00070 -0.00036 -0.00240 0.00516 0.00163 23 1PY 0.03220 0.01605 -0.00807 -0.14936 -0.05668 24 1PZ 0.02946 0.12996 0.00396 0.04876 -0.00720 25 7 C 1S 0.24867 0.08735 -0.01065 -0.28019 -0.30486 26 1PX 0.00540 0.00078 -0.04984 0.00289 -0.00237 27 1PY 0.03763 -0.09857 0.00609 0.07402 0.07716 28 1PZ 0.10565 0.02275 -0.00292 -0.06467 0.02101 29 8 C 1S 0.24867 0.08735 -0.01065 -0.28019 0.30486 30 1PX 0.00540 0.00078 -0.04984 0.00289 0.00237 31 1PY 0.03763 -0.09857 0.00609 0.07402 -0.07716 32 1PZ -0.10565 -0.02275 0.00292 0.06467 0.02101 33 9 H 1S 0.01996 0.09567 0.00321 0.03822 0.17251 34 10 H 1S 0.00705 0.08878 0.00812 0.13318 0.06555 35 11 H 1S 0.00705 0.08878 0.00812 0.13318 -0.06555 36 12 H 1S 0.01996 0.09567 0.00321 0.03822 -0.17251 37 13 S 1S 0.62011 -0.17552 0.00338 0.05209 0.00000 38 1PX 0.00553 -0.00228 -0.45290 0.03851 0.00000 39 1PY 0.05274 -0.13064 0.03993 0.25246 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.12047 41 1D 0 -0.03541 0.02023 -0.00149 -0.03497 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00099 43 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01979 44 1D+2 0.02574 -0.02252 -0.01125 0.03782 0.00000 45 1D-2 -0.00330 0.00357 -0.09917 0.00070 0.00000 46 14 O 1S 0.32796 -0.17002 -0.57550 0.28049 0.00000 47 1PX -0.21304 0.09398 0.16048 -0.10846 0.00000 48 1PY -0.10727 0.02783 0.12491 -0.01038 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.02806 50 15 O 1S 0.32485 -0.18140 0.59724 0.21935 0.00000 51 1PX 0.19636 -0.09277 0.15173 0.09122 0.00000 52 1PY -0.13284 0.04347 -0.14687 -0.01007 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.02764 54 16 H 1S 0.08559 0.02941 0.01834 -0.10176 0.13689 55 17 H 1S 0.08539 0.02933 -0.02341 -0.09673 0.13995 56 18 H 1S 0.08559 0.02941 0.01834 -0.10176 -0.13689 57 19 H 1S 0.08539 0.02933 -0.02341 -0.09673 -0.13995 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 1 1 C 1S 0.05281 -0.22513 0.20015 -0.24557 -0.06336 2 1PX -0.00491 -0.00508 -0.00243 -0.00283 0.00976 3 1PY 0.17184 0.19137 0.07522 0.09801 -0.11049 4 1PZ -0.03526 -0.05667 0.31927 0.15746 0.09831 5 2 C 1S -0.05281 -0.22513 0.20015 0.24557 -0.06336 6 1PX 0.00491 -0.00508 -0.00243 0.00283 0.00976 7 1PY -0.17184 0.19137 0.07522 -0.09801 -0.11049 8 1PZ -0.03526 0.05667 -0.31927 0.15746 -0.09831 9 3 C 1S 0.29540 -0.16081 -0.30735 0.07742 0.08764 10 1PX 0.00440 0.00634 -0.00075 -0.01129 0.00399 11 1PY -0.13197 -0.17528 0.02064 0.32319 -0.06163 12 1PZ -0.00996 0.02232 -0.18923 -0.00584 -0.02915 13 4 C 1S 0.24105 0.32288 0.09268 -0.28167 -0.06352 14 1PX -0.00251 0.00519 0.00422 -0.00187 -0.00435 15 1PY 0.06909 -0.14479 -0.11896 0.05312 0.14069 16 1PZ 0.16971 -0.12254 -0.19274 -0.18935 0.07415 17 5 C 1S -0.24105 0.32288 0.09268 0.28167 -0.06352 18 1PX 0.00251 0.00519 0.00422 0.00187 -0.00435 19 1PY -0.06909 -0.14479 -0.11896 -0.05312 0.14069 20 1PZ 0.16971 0.12254 0.19274 -0.18935 -0.07415 21 6 C 1S -0.29540 -0.16081 -0.30735 -0.07742 0.08764 22 1PX -0.00440 0.00634 -0.00075 0.01129 0.00399 23 1PY 0.13197 -0.17528 0.02064 -0.32319 -0.06163 24 1PZ -0.00996 -0.02232 0.18923 -0.00584 0.02915 25 7 C 1S 0.38444 0.24450 -0.16195 0.17564 -0.14987 26 1PX -0.00011 -0.00232 0.00227 -0.00379 0.01249 27 1PY 0.02030 0.09931 -0.06455 0.20972 0.18787 28 1PZ -0.02820 0.01709 0.16491 -0.04846 0.22153 29 8 C 1S -0.38444 0.24450 -0.16195 -0.17564 -0.14987 30 1PX 0.00011 -0.00232 0.00227 0.00379 0.01249 31 1PY -0.02030 0.09931 -0.06455 -0.20972 0.18787 32 1PZ -0.02820 -0.01709 -0.16491 -0.04846 -0.22153 33 9 H 1S 0.12753 -0.05769 -0.25067 0.02973 0.02036 34 10 H 1S 0.12165 0.18162 0.04462 -0.21194 -0.08157 35 11 H 1S -0.12165 0.18162 0.04462 0.21194 -0.08157 36 12 H 1S -0.12753 -0.05769 -0.25067 -0.02973 0.02036 37 13 S 1S 0.00000 0.12753 -0.02492 0.00000 0.39214 38 1PX 0.00000 -0.01310 0.00152 0.00000 -0.00866 39 1PY 0.00000 -0.20933 0.00849 0.00000 -0.12857 40 1PZ -0.20750 0.00000 0.00000 -0.20965 0.00000 41 1D 0 0.00000 0.03805 -0.01826 0.00000 0.01745 42 1D+1 0.00215 0.00000 0.00000 0.00239 0.00000 43 1D-1 0.03242 0.00000 0.00000 0.02224 0.00000 44 1D+2 0.00000 -0.02520 -0.00230 0.00000 -0.01069 45 1D-2 0.00000 0.00435 -0.00103 0.00000 0.00127 46 14 O 1S 0.00000 -0.21919 0.04740 0.00000 -0.38942 47 1PX 0.00000 0.02742 0.00463 0.00000 -0.17100 48 1PY 0.00000 -0.03633 0.00604 0.00000 -0.12410 49 1PZ -0.05624 0.00000 0.00000 -0.08197 0.00000 50 15 O 1S 0.00000 -0.22683 0.05464 0.00000 -0.38917 51 1PX 0.00000 -0.03327 -0.00308 0.00000 0.15425 52 1PY 0.00000 -0.03229 0.00812 0.00000 -0.14505 53 1PZ -0.05625 0.00000 0.00000 -0.08351 0.00000 54 16 H 1S -0.17931 0.10816 -0.13123 -0.11147 -0.13536 55 17 H 1S -0.18026 0.10529 -0.13745 -0.11030 -0.13512 56 18 H 1S 0.17931 0.10816 -0.13123 0.11147 -0.13536 57 19 H 1S 0.18026 0.10529 -0.13745 0.11030 -0.13512 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 1 1 C 1S 0.06705 -0.18970 0.06026 -0.06739 0.10723 2 1PX -0.00152 0.00806 0.20058 0.18636 0.04049 3 1PY 0.20892 -0.16420 -0.08732 0.11189 -0.13992 4 1PZ 0.02636 0.08510 -0.13111 0.12339 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7 C 1S -0.09135 -0.03107 -0.03728 0.04607 -0.02742 26 1PX 0.01301 0.01037 0.33669 0.30732 0.15332 27 1PY -0.15570 0.31259 -0.05460 0.05196 0.15581 28 1PZ 0.23885 -0.08032 -0.09458 0.08061 0.22015 29 8 C 1S -0.09135 0.03107 -0.03728 0.04607 0.02742 30 1PX 0.01301 -0.01037 0.33669 0.30732 -0.15332 31 1PY -0.15570 -0.31259 -0.05460 0.05196 -0.15581 32 1PZ -0.23885 -0.08032 0.09458 -0.08061 0.22015 33 9 H 1S 0.22657 -0.24509 0.01381 -0.02342 0.24400 34 10 H 1S 0.22360 0.22894 0.08755 -0.10440 0.04580 35 11 H 1S 0.22360 -0.22894 0.08755 -0.10440 -0.04580 36 12 H 1S 0.22657 0.24509 0.01381 -0.02342 -0.24400 37 13 S 1S -0.00414 0.00000 0.06490 -0.07181 0.00000 38 1PX 0.00208 0.00000 0.12991 0.10460 0.00000 39 1PY -0.05866 0.00000 0.14050 -0.17348 0.00000 40 1PZ 0.00000 -0.22167 0.00000 0.00000 -0.33885 41 1D 0 -0.01961 0.00000 -0.01510 0.02133 0.00000 42 1D+1 0.00000 0.00025 0.00000 0.00000 -0.01341 43 1D-1 0.00000 -0.00581 0.00000 0.00000 0.00400 44 1D+2 -0.00768 0.00000 0.00187 -0.00635 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1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.87843 47 1PX 0.00000 1.45541 48 1PY 0.00000 0.00000 1.74988 49 1PZ 0.00000 0.00000 0.00000 1.83924 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87854 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.50609 52 1PY 0.00000 1.70078 53 1PZ 0.00000 0.00000 1.83961 54 16 H 1S 0.00000 0.00000 0.00000 0.77291 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.77312 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 0.77291 57 19 H 1S 0.00000 0.77312 Gross orbital populations: 1 1 1 C 1S 1.08290 2 1PX 1.00439 3 1PY 0.92108 4 1PZ 0.94874 5 2 C 1S 1.08290 6 1PX 1.00439 7 1PY 0.92108 8 1PZ 0.94874 9 3 C 1S 1.10634 10 1PX 1.01681 11 1PY 0.97279 12 1PZ 1.07359 13 4 C 1S 1.10576 14 1PX 0.99629 15 1PY 1.03954 16 1PZ 0.99563 17 5 C 1S 1.10576 18 1PX 0.99629 19 1PY 1.03954 20 1PZ 0.99563 21 6 C 1S 1.10634 22 1PX 1.01681 23 1PY 0.97279 24 1PZ 1.07359 25 7 C 1S 1.14665 26 1PX 1.25886 27 1PY 1.15815 28 1PZ 1.23319 29 8 C 1S 1.14665 30 1PX 1.25886 31 1PY 1.15815 32 1PZ 1.23319 33 9 H 1S 0.84248 34 10 H 1S 0.84886 35 11 H 1S 0.84886 36 12 H 1S 0.84248 37 13 S 1S 1.21581 38 1PX 0.63895 39 1PY 0.65765 40 1PZ 0.67443 41 1D 0 0.03669 42 1D+1 0.05875 43 1D-1 0.07353 44 1D+2 0.10556 45 1D-2 0.09451 46 14 O 1S 1.87843 47 1PX 1.45541 48 1PY 1.74988 49 1PZ 1.83924 50 15 O 1S 1.87854 51 1PX 1.50609 52 1PY 1.70078 53 1PZ 1.83961 54 16 H 1S 0.77291 55 17 H 1S 0.77312 56 18 H 1S 0.77291 57 19 H 1S 0.77312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957102 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169531 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 4.796856 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 3.555894 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.922947 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.925013 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772911 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.773124 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772911 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.773124 Mulliken charges: 1 1 C 0.042898 2 C 0.042898 3 C -0.169531 4 C -0.137210 5 C -0.137210 6 C -0.169531 7 C -0.796856 8 C -0.796856 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 S 2.444106 14 O -0.922947 15 O -0.925013 16 H 0.227089 17 H 0.226876 18 H 0.227089 19 H 0.226876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042898 2 C 0.042898 3 C -0.012013 4 C 0.013934 5 C 0.013934 6 C -0.012013 7 C -0.342891 8 C -0.342891 13 S 2.444106 14 O -0.922947 15 O -0.925013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3183 Y= -4.9991 Z= 0.0000 Tot= 5.0092 N-N= 3.409840820459D+02 E-N=-6.098109644449D+02 KE=-3.445684895029D+01 Symmetry A' KE=-2.210987989320D+01 Symmetry A" KE=-1.234696905710D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177948 -1.008128 2 O -1.119292 -1.081359 3 O -1.044729 -0.846991 4 O -1.031744 -0.985553 5 O -0.998063 -1.003104 6 O -0.914549 -0.917570 7 O -0.892814 -0.861607 8 O -0.793049 -0.778413 9 O -0.760492 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598366 -0.585307 13 O -0.597415 -0.539526 14 O -0.593625 -0.529922 15 O -0.556140 -0.501897 16 O -0.548188 -0.540648 17 O -0.538973 -0.473411 18 O -0.533917 -0.487207 19 O -0.524234 -0.427005 20 O -0.521824 -0.403991 21 O -0.480342 -0.458480 22 O -0.476015 -0.442024 23 O -0.459237 -0.434162 24 O -0.433035 -0.302755 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406555 -0.303957 28 O -0.372813 -0.395618 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285196 32 V 0.024056 -0.191624 33 V 0.076940 -0.243477 34 V 0.096720 -0.192265 35 V 0.107110 -0.157516 36 V 0.122375 -0.172553 37 V 0.133450 -0.123814 38 V 0.138862 -0.114673 39 V 0.145592 -0.223779 40 V 0.159402 -0.193613 41 V 0.162860 -0.175438 42 V 0.164782 -0.184146 43 V 0.169660 -0.269849 44 V 0.172231 -0.201030 45 V 0.177297 -0.211912 46 V 0.187954 -0.248219 47 V 0.197886 -0.259567 48 V 0.204115 -0.266016 49 V 0.206699 -0.257989 50 V 0.209486 -0.234435 51 V 0.211547 -0.229000 52 V 0.214973 -0.200603 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329561 -0.111734 56 V 0.345301 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445684895029D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000020427 -0.000011509 0.000079163 2 6 -0.000020427 0.000011512 0.000079163 3 6 -0.000005108 -0.000018530 -0.000021603 4 6 0.000016431 0.000007997 -0.000128849 5 6 0.000016432 -0.000008003 -0.000128848 6 6 -0.000005109 0.000018529 -0.000021604 7 6 -0.000007536 -0.000009649 0.000168227 8 6 -0.000007536 0.000009658 0.000168227 9 1 -0.000000440 -0.000001678 -0.000001917 10 1 0.000011866 -0.000003262 -0.000017560 11 1 0.000011866 0.000003262 -0.000017560 12 1 -0.000000440 0.000001678 -0.000001917 13 16 0.000052105 0.000000001 0.000024682 14 8 0.000232150 -0.000000002 -0.000164665 15 8 -0.000255285 -0.000000005 -0.000101874 16 1 -0.000005995 -0.000006004 0.000042421 17 1 -0.000003275 -0.000027252 0.000001047 18 1 -0.000005996 0.000006006 0.000042421 19 1 -0.000003276 0.000027252 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255285 RMS 0.000069097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243539 RMS 0.000079309 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97601 RFO step: Lambda=-4.25901887D-05 EMin= 7.03111912D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01033729 RMS(Int)= 0.00005708 Iteration 2 RMS(Cart)= 0.00007349 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63269 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81689 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63269 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81689 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R8 2.63761 0.00000 0.00000 -0.00003 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R14 2.09755 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R15 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R16 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R17 2.09755 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R20 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01401 -0.00001 0.00000 0.00013 0.00011 2.01412 A3 2.17241 0.00001 0.00000 -0.00007 -0.00006 2.17235 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01401 -0.00001 0.00000 0.00013 0.00011 2.01412 A6 2.17241 0.00001 0.00000 -0.00007 -0.00006 2.17235 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A19 1.83579 0.00003 0.00000 0.00051 0.00048 1.83628 A20 1.94708 -0.00012 0.00000 -0.00210 -0.00209 1.94499 A21 1.94818 0.00010 0.00000 0.00188 0.00189 1.95007 A22 1.95974 -0.00007 0.00000 -0.00188 -0.00187 1.95787 A23 1.95974 0.00005 0.00000 0.00164 0.00164 1.96138 A24 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A25 1.83579 0.00003 0.00000 0.00051 0.00048 1.83628 A26 1.94708 -0.00012 0.00000 -0.00210 -0.00209 1.94499 A27 1.94818 0.00010 0.00000 0.00188 0.00189 1.95007 A28 1.95974 -0.00007 0.00000 -0.00188 -0.00187 1.95787 A29 1.95974 0.00005 0.00000 0.00164 0.00164 1.96138 A30 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A31 1.72034 -0.00002 0.00000 0.00031 0.00027 1.72061 A32 1.90825 0.00008 0.00000 0.00102 0.00103 1.90927 A33 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A34 1.90825 0.00008 0.00000 0.00102 0.00103 1.90927 A35 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A36 2.07469 -0.00001 0.00000 -0.00011 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13312 0.00010 0.00000 0.00506 0.00506 3.13819 D3 -3.13312 -0.00010 0.00000 -0.00506 -0.00506 -3.13819 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00197 0.00007 0.00000 0.00297 0.00297 0.00099 D6 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D7 3.13034 0.00018 0.00000 0.00851 0.00851 3.13885 D8 -0.00897 0.00008 0.00000 0.00406 0.00406 -0.00491 D9 0.06003 -0.00010 0.00000 -0.00985 -0.00985 0.05017 D10 -2.06903 0.00003 0.00000 -0.00670 -0.00670 -2.07573 D11 2.18971 0.00004 0.00000 -0.00647 -0.00647 2.18324 D12 -3.07268 -0.00021 0.00000 -0.01516 -0.01516 -3.08785 D13 1.08145 -0.00007 0.00000 -0.01201 -0.01201 1.06943 D14 -0.94300 -0.00007 0.00000 -0.01178 -0.01178 -0.95478 D15 0.00197 -0.00007 0.00000 -0.00297 -0.00297 -0.00099 D16 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D17 -3.13034 -0.00018 0.00000 -0.00851 -0.00851 -3.13885 D18 0.00897 -0.00008 0.00000 -0.00406 -0.00406 0.00491 D19 -0.06003 0.00010 0.00000 0.00985 0.00985 -0.05017 D20 2.06903 -0.00003 0.00000 0.00670 0.00670 2.07573 D21 -2.18971 -0.00004 0.00000 0.00647 0.00647 -2.18324 D22 3.07268 0.00021 0.00000 0.01516 0.01516 3.08785 D23 -1.08145 0.00007 0.00000 0.01201 0.01201 -1.06943 D24 0.94300 0.00007 0.00000 0.01178 0.01178 0.95478 D25 -0.00198 0.00007 0.00000 0.00298 0.00298 0.00100 D26 3.13866 0.00006 0.00000 0.00300 0.00300 -3.14153 D27 -3.14130 -0.00003 0.00000 -0.00146 -0.00146 3.14042 D28 -0.00066 -0.00003 0.00000 -0.00144 -0.00144 -0.00210 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14063 0.00000 0.00000 0.00002 0.00002 3.14065 D31 -3.14063 0.00000 0.00000 -0.00002 -0.00002 -3.14065 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00198 -0.00007 0.00000 -0.00298 -0.00298 -0.00100 D34 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14042 D35 -3.13866 -0.00006 0.00000 -0.00300 -0.00300 3.14153 D36 0.00066 0.00003 0.00000 0.00144 0.00144 0.00210 D37 -0.08317 0.00014 0.00000 0.01366 0.01366 -0.06952 D38 1.90755 0.00024 0.00000 0.01525 0.01525 1.92280 D39 -2.07579 0.00024 0.00000 0.01506 0.01507 -2.06072 D40 2.03765 -0.00003 0.00000 0.01035 0.01035 2.04800 D41 -2.25481 0.00007 0.00000 0.01194 0.01194 -2.24287 D42 0.04504 0.00007 0.00000 0.01176 0.01176 0.05680 D43 -2.20535 -0.00003 0.00000 0.01009 0.01009 -2.19526 D44 -0.21462 0.00007 0.00000 0.01168 0.01168 -0.20294 D45 2.08523 0.00007 0.00000 0.01150 0.01150 2.09673 D46 0.08317 -0.00014 0.00000 -0.01366 -0.01366 0.06952 D47 -1.90755 -0.00024 0.00000 -0.01525 -0.01525 -1.92280 D48 2.07579 -0.00024 0.00000 -0.01506 -0.01507 2.06072 D49 -2.03765 0.00003 0.00000 -0.01035 -0.01035 -2.04800 D50 2.25481 -0.00007 0.00000 -0.01194 -0.01194 2.24287 D51 -0.04504 -0.00007 0.00000 -0.01176 -0.01176 -0.05680 D52 2.20535 0.00003 0.00000 -0.01009 -0.01009 2.19526 D53 0.21462 -0.00007 0.00000 -0.01168 -0.01168 0.20294 D54 -2.08523 -0.00007 0.00000 -0.01150 -0.01150 -2.09673 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044284 0.001800 NO RMS Displacement 0.010337 0.001200 NO Predicted change in Energy=-2.140503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401720 0.851397 0.008858 2 6 0 0.401707 2.270683 0.008822 3 6 0 -0.800803 2.970037 -0.066881 4 6 0 -2.007031 2.258888 -0.143999 5 6 0 -2.007017 0.863138 -0.143965 6 6 0 -0.800776 0.152016 -0.066811 7 6 0 1.745301 0.212013 0.098035 8 6 0 1.745275 2.910096 0.097967 9 1 0 -0.806122 4.058443 -0.068349 10 1 0 -2.948695 2.803487 -0.203342 11 1 0 -2.948671 0.318518 -0.203281 12 1 0 -0.806075 -0.936390 -0.068225 13 16 0 2.894533 1.561070 0.260582 14 8 0 3.449246 1.561108 1.596259 15 8 0 3.796680 1.561050 -0.870238 16 1 0 1.956910 3.535555 -0.794178 17 1 0 1.806122 3.621739 0.947404 18 1 0 1.956948 -0.413485 -0.794080 19 1 0 1.806161 -0.499586 0.947506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419286 0.000000 3 C 2.437301 1.393147 0.000000 4 C 2.794007 2.413609 1.402378 0.000000 5 C 2.413609 2.794007 2.428974 1.395749 0.000000 6 C 1.393147 2.437301 2.818021 2.428974 1.402378 7 C 1.490628 2.459943 3.757198 4.281152 3.816074 8 C 2.459943 1.490628 2.552113 3.816074 4.281152 9 H 3.427826 2.158910 1.088420 2.164787 3.414358 10 H 3.883422 3.399130 2.158657 1.089423 2.157600 11 H 3.399130 3.883422 3.415040 2.157600 1.089423 12 H 2.158910 3.427826 3.906431 3.414358 2.164787 13 S 2.604057 2.604057 3.968366 4.967490 4.967490 14 O 3.508695 3.508695 4.776403 5.769432 5.769432 15 O 3.578012 3.578012 4.875190 5.890455 5.890455 16 H 3.204401 2.159483 2.907534 4.214906 4.824656 17 H 3.244689 2.163023 2.872203 4.193883 4.831252 18 H 2.159483 3.204401 4.425182 4.824656 4.214906 19 H 2.163023 3.244689 4.456852 4.831252 4.193883 6 7 8 9 10 6 C 0.000000 7 C 2.552113 0.000000 8 C 3.757198 2.698083 0.000000 9 H 3.906431 4.618708 2.802854 0.000000 10 H 3.415040 5.370303 4.704838 2.486715 0.000000 11 H 2.158657 4.704838 5.370303 4.312280 2.484970 12 H 1.088420 2.802854 4.618708 4.994833 4.312280 13 S 3.968366 1.779637 1.779637 4.476597 5.991839 14 O 4.776403 2.639727 2.639727 5.207279 6.761339 15 O 4.875190 2.639244 2.639244 5.297715 6.891189 16 H 4.425182 3.447716 1.109915 2.904236 4.994994 17 H 4.456852 3.514450 1.109811 2.836597 4.960044 18 H 2.907534 1.109915 3.447716 5.306542 5.896033 19 H 2.872203 1.109811 3.514450 5.350852 5.902830 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 S 5.991839 4.476597 0.000000 14 O 6.761339 5.207279 1.446285 0.000000 15 O 6.891189 5.297715 1.446590 2.490846 0.000000 16 H 5.896033 5.306542 2.426983 3.440885 2.699853 17 H 5.902830 5.350852 2.429552 2.714234 3.393020 18 H 4.994994 2.904236 2.426983 3.440885 2.699853 19 H 4.960044 2.836597 2.429552 2.714234 3.393020 16 17 18 19 16 H 0.000000 17 H 1.750221 0.000000 18 H 3.949040 4.397562 0.000000 19 H 4.397562 4.121325 1.750221 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043945 -0.697501 -0.709643 2 6 0 -0.043945 -0.697501 0.709643 3 6 0 -0.043945 -1.902384 1.409011 4 6 0 -0.045158 -3.111081 0.697875 5 6 0 -0.045158 -3.111081 -0.697875 6 6 0 -0.043945 -1.902384 -1.409011 7 6 0 -0.039358 0.649020 -1.349041 8 6 0 -0.039358 0.649020 1.349041 9 1 0 -0.045050 -1.907773 2.497417 10 1 0 -0.045219 -4.054608 1.242485 11 1 0 -0.045219 -4.054608 -1.242485 12 1 0 -0.045050 -1.907773 -2.497417 13 16 0 0.050711 1.806209 0.000000 14 8 0 1.348905 2.443728 0.000000 15 8 0 -1.134545 2.635541 0.000000 16 1 0 -0.943021 0.804203 1.974520 17 1 0 0.804596 0.763113 2.060663 18 1 0 -0.943021 0.804203 -1.974520 19 1 0 0.804596 0.763113 -2.060663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272442 0.6761611 0.6003165 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9722070894 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.000000 0.000000 0.012794 Ang= 1.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101577957566 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000014736 0.000007015 0.000132728 2 6 0.000014736 -0.000007008 0.000132729 3 6 0.000018902 0.000007650 -0.000284617 4 6 -0.000011400 0.000008482 0.000040927 5 6 -0.000011400 -0.000008480 0.000040927 6 6 0.000018903 -0.000007664 -0.000284616 7 6 -0.000012421 0.000030748 0.000073443 8 6 -0.000012420 -0.000030745 0.000073445 9 1 -0.000005049 0.000003139 0.000095644 10 1 0.000001195 -0.000000186 -0.000010896 11 1 0.000001195 0.000000186 -0.000010896 12 1 -0.000005048 -0.000003134 0.000095644 13 16 -0.000013312 0.000000005 0.000201458 14 8 0.000126724 -0.000000002 -0.000143443 15 8 -0.000126332 -0.000000005 -0.000137006 16 1 0.000059860 0.000174216 -0.000016228 17 1 -0.000059364 -0.000173172 0.000008491 18 1 0.000059863 -0.000174216 -0.000016219 19 1 -0.000059368 0.000173172 0.000008483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284617 RMS 0.000091924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122632 RMS 0.000046203 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.37D-05 DEPred=-2.14D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 5.0454D-01 2.0193D-01 Trust test= 1.57D+00 RLast= 6.73D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27456 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32989 0.33103 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38721 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97506 Eigenvalues --- 0.97599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.47593447D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39800 -1.39800 Iteration 1 RMS(Cart)= 0.02399700 RMS(Int)= 0.00030616 Iteration 2 RMS(Cart)= 0.00037893 RMS(Int)= 0.00005889 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005889 ClnCor: largest displacement from symmetrization is 2.73D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00006 -0.00007 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R14 2.09744 0.00012 -0.00017 0.00097 0.00080 2.09824 R15 2.09724 -0.00011 -0.00007 -0.00076 -0.00084 2.09640 R16 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R17 2.09744 0.00012 -0.00017 0.00097 0.00080 2.09824 R18 2.09724 -0.00011 -0.00007 -0.00076 -0.00084 2.09640 R19 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 A1 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A2 2.01412 0.00000 0.00015 0.00020 0.00020 2.01432 A3 2.17235 0.00000 -0.00009 -0.00019 -0.00018 2.17217 A4 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A5 2.01412 0.00000 0.00015 0.00020 0.00020 2.01432 A6 2.17235 0.00000 -0.00009 -0.00019 -0.00018 2.17217 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A20 1.94499 -0.00002 -0.00293 0.00075 -0.00211 1.94288 A21 1.95007 0.00001 0.00264 -0.00100 0.00172 1.95179 A22 1.95787 0.00000 -0.00262 0.00050 -0.00205 1.95582 A23 1.96138 -0.00001 0.00229 -0.00073 0.00163 1.96301 A24 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A25 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A26 1.94499 -0.00002 -0.00293 0.00075 -0.00211 1.94288 A27 1.95007 0.00001 0.00264 -0.00100 0.00172 1.95179 A28 1.95787 0.00000 -0.00262 0.00050 -0.00205 1.95582 A29 1.96138 -0.00001 0.00229 -0.00073 0.00163 1.96301 A30 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A31 1.72061 0.00000 0.00038 0.00046 0.00051 1.72113 A32 1.90927 0.00003 0.00144 0.00037 0.00189 1.91116 A33 1.90849 -0.00003 -0.00150 -0.00060 -0.00202 1.90648 A34 1.90927 0.00003 0.00144 0.00037 0.00189 1.91116 A35 1.90849 -0.00003 -0.00150 -0.00060 -0.00202 1.90648 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13819 0.00002 0.00708 -0.00077 0.00631 -3.13869 D3 -3.13819 -0.00002 -0.00708 0.00077 -0.00631 3.13869 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00099 -0.00002 0.00415 -0.00360 0.00055 0.00154 D6 3.14042 0.00004 -0.00207 0.00507 0.00299 -3.13978 D7 3.13885 0.00001 0.01190 -0.00444 0.00746 -3.13687 D8 -0.00491 0.00006 0.00568 0.00423 0.00991 0.00500 D9 0.05017 -0.00004 -0.01377 -0.01264 -0.02642 0.02376 D10 -2.07573 -0.00004 -0.00937 -0.01394 -0.02328 -2.09902 D11 2.18324 -0.00004 -0.00904 -0.01382 -0.02289 2.16035 D12 -3.08785 -0.00007 -0.02120 -0.01184 -0.03304 -3.12088 D13 1.06943 -0.00007 -0.01679 -0.01314 -0.02990 1.03953 D14 -0.95478 -0.00007 -0.01647 -0.01302 -0.02951 -0.98429 D15 -0.00099 0.00002 -0.00415 0.00360 -0.00055 -0.00154 D16 -3.14042 -0.00004 0.00207 -0.00507 -0.00299 3.13978 D17 -3.13885 -0.00001 -0.01190 0.00444 -0.00746 3.13687 D18 0.00491 -0.00006 -0.00568 -0.00423 -0.00991 -0.00500 D19 -0.05017 0.00004 0.01377 0.01264 0.02642 -0.02376 D20 2.07573 0.00004 0.00937 0.01394 0.02328 2.09902 D21 -2.18324 0.00004 0.00904 0.01382 0.02289 -2.16035 D22 3.08785 0.00007 0.02120 0.01184 0.03304 3.12088 D23 -1.06943 0.00007 0.01679 0.01314 0.02990 -1.03953 D24 0.95478 0.00007 0.01647 0.01302 0.02951 0.98429 D25 0.00100 -0.00002 0.00416 -0.00362 0.00055 0.00154 D26 -3.14153 -0.00002 0.00419 -0.00361 0.00058 -3.14095 D27 3.14042 0.00004 -0.00204 0.00503 0.00299 -3.13977 D28 -0.00210 0.00004 -0.00201 0.00504 0.00302 0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14065 0.00000 0.00003 0.00001 0.00004 3.14069 D31 -3.14065 0.00000 -0.00003 -0.00001 -0.00004 -3.14069 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00100 0.00002 -0.00416 0.00362 -0.00055 -0.00154 D34 -3.14042 -0.00004 0.00204 -0.00503 -0.00299 3.13977 D35 3.14153 0.00002 -0.00419 0.00361 -0.00058 3.14095 D36 0.00210 -0.00004 0.00201 -0.00504 -0.00302 -0.00092 D37 -0.06952 0.00006 0.01909 0.01751 0.03661 -0.03291 D38 1.92280 0.00009 0.02132 0.01826 0.03955 1.96235 D39 -2.06072 0.00010 0.02106 0.01816 0.03926 -2.02146 D40 2.04800 0.00005 0.01447 0.01898 0.03343 2.08143 D41 -2.24287 0.00008 0.01669 0.01973 0.03637 -2.20650 D42 0.05680 0.00009 0.01644 0.01964 0.03608 0.09288 D43 -2.19526 0.00005 0.01410 0.01888 0.03300 -2.16226 D44 -0.20294 0.00008 0.01633 0.01962 0.03594 -0.16700 D45 2.09673 0.00009 0.01608 0.01953 0.03565 2.13238 D46 0.06952 -0.00006 -0.01909 -0.01751 -0.03661 0.03291 D47 -1.92280 -0.00009 -0.02132 -0.01826 -0.03955 -1.96235 D48 2.06072 -0.00010 -0.02106 -0.01816 -0.03926 2.02146 D49 -2.04800 -0.00005 -0.01447 -0.01898 -0.03343 -2.08143 D50 2.24287 -0.00008 -0.01669 -0.01973 -0.03637 2.20650 D51 -0.05680 -0.00009 -0.01644 -0.01964 -0.03608 -0.09288 D52 2.19526 -0.00005 -0.01410 -0.01888 -0.03300 2.16226 D53 0.20294 -0.00008 -0.01633 -0.01962 -0.03594 0.16700 D54 -2.09673 -0.00009 -0.01608 -0.01953 -0.03565 -2.13238 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098734 0.001800 NO RMS Displacement 0.023993 0.001200 NO Predicted change in Energy=-3.576328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400601 0.851415 0.021823 2 6 0 0.400588 2.270665 0.021788 3 6 0 -0.801000 2.970008 -0.067621 4 6 0 -2.006245 2.258899 -0.159152 5 6 0 -2.006232 0.863126 -0.159117 6 6 0 -0.800974 0.152045 -0.067551 7 6 0 1.743515 0.211802 0.117824 8 6 0 1.743489 2.910309 0.117756 9 1 0 -0.806488 4.058422 -0.066346 10 1 0 -2.947098 2.803522 -0.229776 11 1 0 -2.947075 0.318482 -0.229715 12 1 0 -0.806440 -0.936369 -0.066222 13 16 0 2.897195 1.561069 0.241135 14 8 0 3.501374 1.561108 1.555022 15 8 0 3.756615 1.561049 -0.922485 16 1 0 1.947726 3.554389 -0.763322 17 1 0 1.809029 3.604523 0.980582 18 1 0 1.947764 -0.432319 -0.763222 19 1 0 1.809068 -0.482368 0.980684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.437269 1.393157 0.000000 4 C 2.794043 2.413653 1.402379 0.000000 5 C 2.413653 2.794043 2.428972 1.395774 0.000000 6 C 1.393157 2.437269 2.817962 2.428972 1.402379 7 C 1.490549 2.459999 3.757212 4.281124 3.815956 8 C 2.459999 1.490549 2.551931 3.815956 4.281124 9 H 3.427788 2.158905 1.088429 2.164789 3.414368 10 H 3.883441 3.399150 2.158645 1.089406 2.157628 11 H 3.399150 3.883441 3.415040 2.157628 1.089406 12 H 2.158905 3.427788 3.906380 3.414368 2.164789 13 S 2.604743 2.604743 3.969519 4.968996 4.968996 14 O 3.531169 3.531169 4.809199 5.810265 5.810265 15 O 3.557826 3.557826 4.846423 5.854932 5.854932 16 H 3.211872 2.158236 2.894995 4.204427 4.820969 17 H 3.237668 2.163832 2.883330 4.203096 4.834293 18 H 2.158236 3.211872 4.428927 4.820969 4.204427 19 H 2.163832 3.237668 4.453122 4.834293 4.203096 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757212 2.698507 0.000000 9 H 3.906380 4.618757 2.802577 0.000000 10 H 3.415040 5.370260 4.704656 2.486704 0.000000 11 H 2.158645 4.704656 5.370260 4.312302 2.485040 12 H 1.088429 2.802577 4.618757 4.994791 4.312302 13 S 3.969519 1.779524 1.779524 4.477564 5.993430 14 O 4.809199 2.641256 2.641256 5.236705 6.805284 15 O 4.846423 2.637287 2.637287 5.271788 6.852982 16 H 4.428927 3.462804 1.110338 2.885397 4.980740 17 H 4.453122 3.501314 1.109368 2.853596 4.972657 18 H 2.894995 1.110338 3.462804 5.313971 5.891936 19 H 2.883330 1.109368 3.501314 5.343798 5.906218 11 12 13 14 15 11 H 0.000000 12 H 2.486704 0.000000 13 S 5.993430 4.477564 0.000000 14 O 6.805284 5.236705 1.446144 0.000000 15 O 6.852982 5.271788 1.446588 2.490621 0.000000 16 H 5.891936 5.313971 2.425644 3.429535 2.696446 17 H 5.906218 5.343798 2.430347 2.714693 3.404489 18 H 4.980740 2.885397 2.425644 3.429535 2.696446 19 H 4.972657 2.853596 2.430347 2.714693 3.404489 16 17 18 19 16 H 0.000000 17 H 1.750129 0.000000 18 H 3.986708 4.399567 0.000000 19 H 4.399567 4.086891 1.750129 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016110 -0.698559 -0.709625 2 6 0 -0.016110 -0.698559 0.709625 3 6 0 -0.019610 -1.903455 1.408981 4 6 0 -0.025000 -3.112167 0.697887 5 6 0 -0.025000 -3.112167 -0.697887 6 6 0 -0.019610 -1.903455 -1.408981 7 6 0 -0.016110 0.647775 -1.349253 8 6 0 -0.016110 0.647775 1.349253 9 1 0 -0.017921 -1.908825 2.497395 10 1 0 -0.028355 -4.055655 1.242520 11 1 0 -0.028355 -4.055655 -1.242520 12 1 0 -0.017921 -1.908825 -2.497395 13 16 0 0.024670 1.807326 0.000000 14 8 0 1.292140 2.503638 0.000000 15 8 0 -1.197260 2.581601 0.000000 16 1 0 -0.909491 0.788684 1.993354 17 1 0 0.839864 0.774670 2.043446 18 1 0 -0.909491 0.788684 -1.993354 19 1 0 0.839864 0.774670 -2.043446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277524 0.6758371 0.6000043 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9569700341 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000000 0.000000 -0.007391 Ang= -0.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.73D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101622489782 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000018757 0.000041706 0.000035479 2 6 0.000018758 -0.000041704 0.000035481 3 6 -0.000023536 0.000012118 0.000031085 4 6 0.000004695 -0.000006691 0.000081589 5 6 0.000004694 0.000006695 0.000081589 6 6 -0.000023536 -0.000012117 0.000031086 7 6 0.000025923 0.000005502 -0.000299976 8 6 0.000025923 -0.000005516 -0.000299976 9 1 0.000002970 -0.000000277 -0.000040558 10 1 -0.000004386 0.000000546 -0.000018149 11 1 -0.000004386 -0.000000547 -0.000018149 12 1 0.000002970 0.000000275 -0.000040558 13 16 -0.000063545 -0.000000001 0.000000480 14 8 -0.000067726 0.000000000 0.000029745 15 8 0.000105954 -0.000000001 -0.000084787 16 1 0.000091809 0.000216012 0.000084685 17 1 -0.000103573 -0.000169209 0.000153123 18 1 0.000091813 -0.000216006 0.000084696 19 1 -0.000103577 0.000169215 0.000153115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299976 RMS 0.000092426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166226 RMS 0.000065082 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.45D-05 DEPred=-3.58D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4835D-01 Trust test= 1.25D+00 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23264 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32142 0.32602 Eigenvalues --- 0.32617 0.32626 0.32992 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45685 0.46113 0.46665 0.97561 Eigenvalues --- 0.97596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.09399858D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47578 -0.79856 0.32279 Iteration 1 RMS(Cart)= 0.01277688 RMS(Int)= 0.00008556 Iteration 2 RMS(Cart)= 0.00010346 RMS(Int)= 0.00002597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002597 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 0.00000 -0.00003 0.00000 -0.00002 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00007 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00007 0.00000 2.81673 R6 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R10 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R11 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R14 2.09824 0.00007 0.00042 -0.00003 0.00039 2.09862 R15 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09625 R16 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R17 2.09824 0.00007 0.00042 -0.00003 0.00039 2.09862 R18 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09625 R19 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R20 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00011 2.01442 A3 2.17217 -0.00001 -0.00007 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00011 2.01442 A6 2.17217 -0.00001 -0.00007 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00002 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00002 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A20 1.94288 0.00014 -0.00033 0.00184 0.00154 1.94443 A21 1.95179 -0.00012 0.00021 -0.00182 -0.00158 1.95021 A22 1.95582 0.00007 -0.00037 0.00119 0.00085 1.95666 A23 1.96301 -0.00005 0.00025 -0.00118 -0.00091 1.96211 A24 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A25 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A26 1.94288 0.00014 -0.00033 0.00184 0.00154 1.94443 A27 1.95179 -0.00012 0.00021 -0.00182 -0.00158 1.95021 A28 1.95582 0.00007 -0.00037 0.00119 0.00085 1.95666 A29 1.96301 -0.00005 0.00025 -0.00118 -0.00091 1.96211 A30 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A31 1.72113 0.00003 0.00016 0.00025 0.00028 1.72140 A32 1.91116 -0.00009 0.00057 -0.00106 -0.00046 1.91071 A33 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A34 1.91116 -0.00009 0.00057 -0.00106 -0.00046 1.91071 A35 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13869 -0.00007 0.00137 -0.00202 -0.00065 -3.13934 D3 3.13869 0.00007 -0.00137 0.00202 0.00065 3.13934 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00154 -0.00001 -0.00070 0.00207 0.00137 0.00291 D6 -3.13978 0.00000 0.00190 -0.00237 -0.00047 -3.14025 D7 -3.13687 -0.00009 0.00080 -0.00014 0.00066 -3.13621 D8 0.00500 -0.00008 0.00340 -0.00459 -0.00119 0.00381 D9 0.02376 0.00002 -0.00939 -0.00543 -0.01482 0.00893 D10 -2.09902 -0.00012 -0.00892 -0.00786 -0.01677 -2.11578 D11 2.16035 -0.00013 -0.00880 -0.00797 -0.01679 2.14357 D12 -3.12088 0.00009 -0.01082 -0.00332 -0.01414 -3.13502 D13 1.03953 -0.00005 -0.01035 -0.00574 -0.01608 1.02345 D14 -0.98429 -0.00006 -0.01024 -0.00585 -0.01610 -1.00039 D15 -0.00154 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D16 3.13978 0.00000 -0.00190 0.00237 0.00047 3.14025 D17 3.13687 0.00009 -0.00080 0.00014 -0.00066 3.13621 D18 -0.00500 0.00008 -0.00340 0.00459 0.00119 -0.00381 D19 -0.02376 -0.00002 0.00939 0.00543 0.01482 -0.00893 D20 2.09902 0.00012 0.00892 0.00786 0.01677 2.11578 D21 -2.16035 0.00013 0.00880 0.00797 0.01679 -2.14357 D22 3.12088 -0.00009 0.01082 0.00332 0.01414 3.13502 D23 -1.03953 0.00005 0.01035 0.00574 0.01608 -1.02345 D24 0.98429 0.00006 0.01024 0.00585 0.01610 1.00039 D25 0.00154 -0.00001 -0.00070 0.00208 0.00138 0.00292 D26 -3.14095 0.00000 -0.00069 0.00305 0.00236 -3.13859 D27 -3.13977 0.00000 0.00189 -0.00236 -0.00046 -3.14023 D28 0.00092 0.00001 0.00190 -0.00139 0.00052 0.00144 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D31 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00154 0.00001 0.00070 -0.00208 -0.00138 -0.00292 D34 3.13977 0.00000 -0.00189 0.00236 0.00046 3.14023 D35 3.14095 0.00000 0.00069 -0.00305 -0.00236 3.13859 D36 -0.00092 -0.00001 -0.00190 0.00139 -0.00052 -0.00144 D37 -0.03291 -0.00003 0.01301 0.00753 0.02054 -0.01238 D38 1.96235 -0.00014 0.01389 0.00613 0.02001 1.98235 D39 -2.02146 -0.00013 0.01381 0.00612 0.01995 -2.00151 D40 2.08143 0.00016 0.01256 0.01039 0.02295 2.10437 D41 -2.20650 0.00004 0.01345 0.00899 0.02242 -2.18408 D42 0.09288 0.00005 0.01337 0.00899 0.02236 0.11524 D43 -2.16226 0.00017 0.01244 0.01049 0.02294 -2.13932 D44 -0.16700 0.00005 0.01333 0.00908 0.02241 -0.14459 D45 2.13238 0.00006 0.01325 0.00908 0.02236 2.15473 D46 0.03291 0.00003 -0.01301 -0.00753 -0.02054 0.01238 D47 -1.96235 0.00014 -0.01389 -0.00613 -0.02001 -1.98235 D48 2.02146 0.00013 -0.01381 -0.00612 -0.01995 2.00151 D49 -2.08143 -0.00016 -0.01256 -0.01039 -0.02295 -2.10437 D50 2.20650 -0.00004 -0.01345 -0.00899 -0.02242 2.18408 D51 -0.09288 -0.00005 -0.01337 -0.00899 -0.02236 -0.11524 D52 2.16226 -0.00017 -0.01244 -0.01049 -0.02294 2.13932 D53 0.16700 -0.00005 -0.01333 -0.00908 -0.02241 0.14459 D54 -2.13238 -0.00006 -0.01325 -0.00908 -0.02236 -2.15473 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050454 0.001800 NO RMS Displacement 0.012776 0.001200 NO Predicted change in Energy=-9.756556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400329 0.851422 0.025277 2 6 0 0.400315 2.270659 0.025241 3 6 0 -0.800998 2.969992 -0.068177 4 6 0 -2.005774 2.258894 -0.165401 5 6 0 -2.005760 0.863131 -0.165366 6 6 0 -0.800971 0.152061 -0.068107 7 6 0 1.742783 0.211667 0.126626 8 6 0 1.742758 2.910444 0.126559 9 1 0 -0.806466 4.058406 -0.067363 10 1 0 -2.946211 2.803507 -0.241393 11 1 0 -2.946187 0.318496 -0.241331 12 1 0 -0.806419 -0.936353 -0.067239 13 16 0 2.898286 1.561069 0.229195 14 8 0 3.525049 1.561107 1.532405 15 8 0 3.737477 1.561048 -0.949185 16 1 0 1.944965 3.568517 -0.744853 17 1 0 1.808596 3.591195 0.999924 18 1 0 1.945004 -0.446446 -0.744753 19 1 0 1.808635 -0.469040 1.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419237 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794041 2.413658 1.402354 0.000000 5 C 2.413658 2.794041 2.428943 1.395764 0.000000 6 C 1.393179 2.437265 2.817932 2.428943 1.402354 7 C 1.490551 2.460071 3.757277 4.281133 3.815920 8 C 2.460071 1.490551 2.551893 3.815920 4.281133 9 H 3.427781 2.158920 1.088428 2.164761 3.414337 10 H 3.883436 3.399156 2.158625 1.089403 2.157611 11 H 3.399156 3.883436 3.415004 2.157611 1.089403 12 H 2.158920 3.427781 3.906349 3.414337 2.164761 13 S 2.604798 2.604798 3.969659 4.969151 4.969151 14 O 3.541040 3.541040 4.823018 5.827474 5.827474 15 O 3.548197 3.548197 4.833120 5.838342 5.838342 16 H 3.218945 2.159497 2.890750 4.202287 4.823189 17 H 3.231024 2.162655 2.887337 4.205047 4.832137 18 H 2.159497 3.218945 4.435124 4.823189 4.202287 19 H 2.162655 3.231024 4.447266 4.832137 4.205047 6 7 8 9 10 6 C 0.000000 7 C 2.551893 0.000000 8 C 3.757277 2.698778 0.000000 9 H 3.906349 4.618843 2.802492 0.000000 10 H 3.415004 5.370265 4.704599 2.486678 0.000000 11 H 2.158625 4.704599 5.370265 4.312261 2.485011 12 H 1.088428 2.802492 4.618843 4.994759 4.312261 13 S 3.969659 1.779492 1.779492 4.477703 5.993601 14 O 4.823018 2.640772 2.640772 5.249550 6.824011 15 O 4.833120 2.637613 2.637613 5.259451 6.834936 16 H 4.435124 3.474018 1.110544 2.875649 4.976175 17 H 4.447266 3.491160 1.109289 2.862854 4.976897 18 H 2.890750 1.110544 3.474018 5.321948 5.894026 19 H 2.887337 1.109289 3.491160 5.336275 5.904171 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 S 5.993601 4.477703 0.000000 14 O 6.824011 5.249550 1.446094 0.000000 15 O 6.834936 5.259451 1.446658 2.490665 0.000000 16 H 5.894026 5.321948 2.426404 3.422318 2.699033 17 H 5.904171 5.336275 2.429580 2.711274 3.411906 18 H 4.976175 2.875649 2.426404 3.422318 2.699033 19 H 4.976897 2.862854 2.429580 2.711274 3.411906 16 17 18 19 16 H 0.000000 17 H 1.750245 0.000000 18 H 4.014963 4.400574 0.000000 19 H 4.400574 4.060235 1.750245 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000870 -0.698726 -0.709619 2 6 0 -0.000870 -0.698726 0.709619 3 6 0 0.002678 -1.903653 1.408966 4 6 0 0.002678 -3.112354 0.697882 5 6 0 0.002678 -3.112354 -0.697882 6 6 0 0.002678 -1.903653 -1.408966 7 6 0 -0.007865 0.647523 -1.349389 8 6 0 -0.007865 0.647523 1.349389 9 1 0 0.003956 -1.909026 2.497380 10 1 0 0.002604 -4.055850 1.242505 11 1 0 0.002604 -4.055850 -1.242505 12 1 0 0.003956 -1.909026 -2.497380 13 16 0 0.001442 1.807547 0.000000 14 8 0 1.250004 2.537123 0.000000 15 8 0 -1.240631 2.549217 0.000000 16 1 0 -0.892705 0.778977 2.007481 17 1 0 0.857388 0.783419 2.030118 18 1 0 -0.892705 0.778977 -2.007481 19 1 0 0.857388 0.783419 -2.030118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277341 0.6758069 0.5999650 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9542145968 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 -0.006284 Ang= -0.72 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.21D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101637575340 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000017511 0.000039818 0.000090077 2 6 0.000017512 -0.000039813 0.000090079 3 6 0.000004652 0.000015442 -0.000115461 4 6 -0.000005301 0.000005691 0.000068536 5 6 -0.000005301 -0.000005688 0.000068536 6 6 0.000004652 -0.000015448 -0.000115460 7 6 0.000029817 -0.000021011 -0.000408294 8 6 0.000029817 0.000020991 -0.000408295 9 1 0.000002163 0.000000800 -0.000002130 10 1 -0.000010671 0.000002514 0.000027156 11 1 -0.000010671 -0.000002513 0.000027156 12 1 0.000002163 -0.000000800 -0.000002130 13 16 -0.000036261 -0.000000007 -0.000249118 14 8 -0.000037778 0.000000004 0.000159083 15 8 0.000058900 0.000000002 0.000042017 16 1 0.000019782 0.000051713 0.000171265 17 1 -0.000050385 -0.000040397 0.000192857 18 1 0.000019783 -0.000051704 0.000171268 19 1 -0.000050386 0.000040405 0.000192855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408295 RMS 0.000105746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126991 RMS 0.000056479 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.51D-05 DEPred=-9.76D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2306D-01 Trust test= 1.55D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05873 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33604 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97518 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.40126070D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77614 -0.68735 -0.69041 0.60162 Iteration 1 RMS(Cart)= 0.00750486 RMS(Int)= 0.00003575 Iteration 2 RMS(Cart)= 0.00004026 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001151 ClnCor: largest displacement from symmetrization is 9.15D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R14 2.09862 -0.00010 0.00044 -0.00100 -0.00056 2.09807 R15 2.09625 0.00012 -0.00016 0.00083 0.00068 2.09693 R16 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R17 2.09862 -0.00010 0.00044 -0.00100 -0.00056 2.09807 R18 2.09625 0.00012 -0.00016 0.00083 0.00068 2.09693 R19 2.73272 0.00013 -0.00006 0.00024 0.00018 2.73290 R20 2.73379 0.00000 0.00016 -0.00016 0.00000 2.73379 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00004 -0.00009 2.17199 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00004 -0.00009 2.17199 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A19 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A20 1.94443 0.00010 0.00227 0.00020 0.00245 1.94688 A21 1.95021 -0.00008 -0.00221 -0.00022 -0.00245 1.94777 A22 1.95666 0.00005 0.00160 0.00028 0.00187 1.95853 A23 1.96211 -0.00004 -0.00155 -0.00026 -0.00182 1.96029 A24 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A25 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A26 1.94443 0.00010 0.00227 0.00020 0.00245 1.94688 A27 1.95021 -0.00008 -0.00221 -0.00022 -0.00245 1.94777 A28 1.95666 0.00005 0.00160 0.00028 0.00187 1.95853 A29 1.96211 -0.00004 -0.00155 -0.00026 -0.00182 1.96029 A30 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A31 1.72140 0.00002 0.00010 0.00003 0.00019 1.72159 A32 1.91071 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A33 1.90680 0.00006 0.00072 0.00062 0.00132 1.90812 A34 1.91071 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A35 1.90680 0.00006 0.00072 0.00062 0.00132 1.90812 A36 2.07447 0.00002 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13934 -0.00005 -0.00299 0.00078 -0.00221 -3.14155 D3 3.13934 0.00005 0.00299 -0.00078 0.00221 3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D6 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D7 -3.13621 -0.00011 -0.00395 -0.00059 -0.00454 -3.14075 D8 0.00381 -0.00004 -0.00249 -0.00015 -0.00263 0.00118 D9 0.00893 0.00002 -0.00792 -0.00127 -0.00919 -0.00026 D10 -2.11578 -0.00009 -0.01105 -0.00171 -0.01276 -2.12855 D11 2.14357 -0.00010 -0.01117 -0.00173 -0.01289 2.13067 D12 -3.13502 0.00007 -0.00479 -0.00209 -0.00687 3.14129 D13 1.02345 -0.00003 -0.00791 -0.00252 -0.01044 1.01301 D14 -1.00039 -0.00004 -0.00803 -0.00255 -0.01057 -1.01096 D15 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D16 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D17 3.13621 0.00011 0.00395 0.00059 0.00454 3.14075 D18 -0.00381 0.00004 0.00249 0.00015 0.00263 -0.00118 D19 -0.00893 -0.00002 0.00792 0.00127 0.00919 0.00026 D20 2.11578 0.00009 0.01105 0.00171 0.01276 2.12855 D21 -2.14357 0.00010 0.01117 0.00173 0.01289 -2.13067 D22 3.13502 -0.00007 0.00479 0.00209 0.00687 -3.14129 D23 -1.02345 0.00003 0.00791 0.00252 0.01044 -1.01301 D24 1.00039 0.00004 0.00803 0.00255 0.01057 1.01096 D25 0.00292 -0.00005 -0.00067 -0.00145 -0.00212 0.00080 D26 -3.13859 -0.00006 0.00008 -0.00218 -0.00210 -3.14069 D27 -3.14023 0.00001 0.00079 -0.00101 -0.00022 -3.14046 D28 0.00144 0.00001 0.00154 -0.00173 -0.00020 0.00124 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D31 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00292 0.00005 0.00067 0.00145 0.00212 -0.00080 D34 3.14023 -0.00001 -0.00079 0.00101 0.00022 3.14046 D35 3.13859 0.00006 -0.00008 0.00218 0.00210 3.14069 D36 -0.00144 -0.00001 -0.00154 0.00173 0.00020 -0.00124 D37 -0.01238 -0.00002 0.01097 0.00176 0.01273 0.00036 D38 1.98235 -0.00013 0.00987 0.00084 0.01071 1.99306 D39 -2.00151 -0.00012 0.00991 0.00086 0.01076 -1.99075 D40 2.10437 0.00011 0.01455 0.00214 0.01670 2.12107 D41 -2.18408 0.00001 0.01345 0.00122 0.01467 -2.16941 D42 0.11524 0.00001 0.01348 0.00124 0.01473 0.12996 D43 -2.13932 0.00012 0.01467 0.00220 0.01686 -2.12245 D44 -0.14459 0.00002 0.01356 0.00128 0.01484 -0.12975 D45 2.15473 0.00002 0.01360 0.00131 0.01489 2.16962 D46 0.01238 0.00002 -0.01097 -0.00176 -0.01273 -0.00036 D47 -1.98235 0.00013 -0.00987 -0.00084 -0.01071 -1.99306 D48 2.00151 0.00012 -0.00991 -0.00086 -0.01076 1.99075 D49 -2.10437 -0.00011 -0.01455 -0.00214 -0.01670 -2.12107 D50 2.18408 -0.00001 -0.01345 -0.00122 -0.01467 2.16941 D51 -0.11524 -0.00001 -0.01348 -0.00124 -0.01473 -0.12996 D52 2.13932 -0.00012 -0.01467 -0.00220 -0.01686 2.12245 D53 0.14459 -0.00002 -0.01356 -0.00128 -0.01484 0.12975 D54 -2.15473 -0.00002 -0.01360 -0.00131 -0.01489 -2.16962 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026212 0.001800 NO RMS Displacement 0.007505 0.001200 NO Predicted change in Energy=-4.520090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400483 0.851436 0.024049 2 6 0 0.400469 2.270645 0.024013 3 6 0 -0.800719 2.969992 -0.071269 4 6 0 -2.005551 2.258903 -0.167785 5 6 0 -2.005537 0.863122 -0.167751 6 6 0 -0.800692 0.152061 -0.071199 7 6 0 1.742483 0.211555 0.130445 8 6 0 1.742458 2.910556 0.130378 9 1 0 -0.806148 4.058405 -0.070656 10 1 0 -2.946051 2.803508 -0.243248 11 1 0 -2.946027 0.318496 -0.243187 12 1 0 -0.806100 -0.936353 -0.070532 13 16 0 2.898815 1.561069 0.221632 14 8 0 3.535283 1.561107 1.520237 15 8 0 3.729077 1.561047 -0.963056 16 1 0 1.944910 3.579226 -0.732493 17 1 0 1.806635 3.580807 1.012399 18 1 0 1.944948 -0.457154 -0.732393 19 1 0 1.806673 -0.458651 1.012499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395780 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757331 4.281160 3.815903 8 C 2.460118 1.490548 2.551850 3.815903 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414351 10 H 3.883467 3.399201 2.158644 1.089417 2.157628 11 H 3.399201 3.883467 3.415016 2.157628 1.089417 12 H 2.158929 3.427766 3.906348 3.414351 2.164766 13 S 2.604666 2.604666 3.969560 4.969046 4.969046 14 O 3.545305 3.545305 4.828950 5.834139 5.834139 15 O 3.543652 3.543652 4.826952 5.831416 5.831416 16 H 3.224663 2.161014 2.889093 4.203366 4.827233 17 H 3.225456 2.161188 2.888896 4.203930 4.828169 18 H 2.161014 3.224663 4.440844 4.827233 4.203366 19 H 2.161188 3.225456 4.441693 4.828169 4.203930 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757331 2.699001 0.000000 9 H 3.906348 4.618898 2.802385 0.000000 10 H 3.415016 5.370309 4.704590 2.486713 0.000000 11 H 2.158644 4.704590 5.370309 4.312282 2.485012 12 H 1.088427 2.802385 4.618898 4.994758 4.312282 13 S 3.969560 1.779496 1.779496 4.477597 5.993515 14 O 4.828950 2.639497 2.639497 5.255041 6.830895 15 O 4.826952 2.638831 2.638831 5.253707 6.827823 16 H 4.440844 3.482362 1.110249 2.869836 4.976203 17 H 4.441693 3.483363 1.109646 2.868404 4.976833 18 H 2.889093 1.110249 3.482362 5.328855 5.898563 19 H 2.888896 1.109646 3.483363 5.329527 5.899743 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 S 5.993515 4.477597 0.000000 14 O 6.830895 5.255041 1.446190 0.000000 15 O 6.827823 5.253707 1.446658 2.490843 0.000000 16 H 5.898563 5.328855 2.427601 3.417145 2.703601 17 H 5.899743 5.329527 2.428480 2.706531 3.417255 18 H 4.976203 2.869836 2.427601 3.417145 2.703601 19 H 4.976833 2.868404 2.428480 2.706531 3.417255 16 17 18 19 16 H 0.000000 17 H 1.750363 0.000000 18 H 4.036379 4.400972 0.000000 19 H 4.400972 4.039458 1.750363 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000791 -0.698652 -0.709604 2 6 0 0.000791 -0.698652 0.709604 3 6 0 0.001087 -1.903605 1.408966 4 6 0 0.000408 -3.112305 0.697890 5 6 0 0.000408 -3.112305 -0.697890 6 6 0 0.001087 -1.903605 -1.408966 7 6 0 0.000408 0.647552 -1.349500 8 6 0 0.000408 0.647552 1.349500 9 1 0 0.002154 -1.908956 2.497379 10 1 0 -0.000217 -4.055821 1.242506 11 1 0 -0.000217 -4.055821 -1.242506 12 1 0 0.002154 -1.908956 -2.497379 13 16 0 -0.000365 1.807489 0.000000 14 8 0 1.243674 2.544940 0.000000 15 8 0 -1.247166 2.541183 0.000000 16 1 0 -0.875785 0.780943 2.018190 17 1 0 0.874576 0.781485 2.019729 18 1 0 -0.875785 0.780943 -2.018190 19 1 0 0.874576 0.781485 -2.019729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275508 0.6758378 0.5999868 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9540810808 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000265 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=3.11D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101644658107 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000965 0.000014504 0.000029344 2 6 -0.000000965 -0.000014503 0.000029345 3 6 -0.000006155 0.000003093 0.000014786 4 6 0.000002181 0.000003849 -0.000005400 5 6 0.000002181 -0.000003850 -0.000005400 6 6 -0.000006155 -0.000003092 0.000014786 7 6 0.000016134 -0.000013035 -0.000218762 8 6 0.000016134 0.000013025 -0.000218762 9 1 0.000003614 0.000000599 -0.000030663 10 1 -0.000002434 -0.000000385 0.000013161 11 1 -0.000002434 0.000000385 0.000013161 12 1 0.000003614 -0.000000600 -0.000030663 13 16 0.000017584 -0.000000007 -0.000293117 14 8 0.000048213 0.000000005 0.000174639 15 8 -0.000058155 0.000000003 0.000132394 16 1 -0.000029433 -0.000038108 0.000097936 17 1 0.000013237 0.000027501 0.000092639 18 1 -0.000029434 0.000038113 0.000097934 19 1 0.000013238 -0.000027496 0.000092640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293117 RMS 0.000070639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178035 RMS 0.000031027 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.08D-06 DEPred=-4.52D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 8.4853D-01 2.1555D-01 Trust test= 1.57D+00 RLast= 7.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33632 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97481 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.13804707D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48291 -0.71729 0.09020 0.42593 -0.28176 Iteration 1 RMS(Cart)= 0.00077902 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000436 ClnCor: largest displacement from symmetrization is 4.95D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R14 2.09807 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R15 2.09693 0.00009 0.00047 0.00002 0.00049 2.09741 R16 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R17 2.09807 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R18 2.09693 0.00009 0.00047 0.00002 0.00049 2.09741 R19 2.73290 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73379 -0.00014 -0.00006 -0.00017 -0.00022 2.73357 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A20 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A21 1.94777 -0.00001 -0.00053 0.00001 -0.00052 1.94725 A22 1.95853 0.00002 0.00047 0.00028 0.00075 1.95928 A23 1.96029 -0.00002 -0.00044 -0.00033 -0.00078 1.95951 A24 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A25 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A26 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A27 1.94777 -0.00001 -0.00053 0.00001 -0.00052 1.94725 A28 1.95853 0.00002 0.00047 0.00028 0.00075 1.95928 A29 1.96029 -0.00002 -0.00044 -0.00033 -0.00078 1.95951 A30 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00059 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00045 1.90856 A34 1.90923 -0.00001 -0.00059 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00045 1.90856 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D3 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00080 -0.00001 -0.00059 -0.00019 -0.00078 0.00002 D6 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D7 -3.14075 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D8 0.00118 -0.00002 -0.00128 0.00006 -0.00122 -0.00004 D9 -0.00026 0.00001 0.00007 0.00017 0.00023 -0.00002 D10 -2.12855 -0.00002 -0.00076 -0.00020 -0.00097 -2.12951 D11 2.13067 -0.00003 -0.00082 -0.00020 -0.00101 2.12966 D12 3.14129 0.00001 0.00049 -0.00015 0.00033 -3.14156 D13 1.01301 -0.00002 -0.00034 -0.00052 -0.00087 1.01214 D14 -1.01096 -0.00002 -0.00040 -0.00052 -0.00091 -1.01187 D15 -0.00080 0.00001 0.00059 0.00019 0.00078 -0.00002 D16 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D17 3.14075 0.00002 0.00102 -0.00014 0.00088 -3.14155 D18 -0.00118 0.00002 0.00128 -0.00006 0.00122 0.00004 D19 0.00026 -0.00001 -0.00007 -0.00017 -0.00023 0.00002 D20 2.12855 0.00002 0.00076 0.00020 0.00097 2.12951 D21 -2.13067 0.00003 0.00082 0.00020 0.00101 -2.12966 D22 -3.14129 -0.00001 -0.00049 0.00015 -0.00033 3.14156 D23 -1.01301 0.00002 0.00034 0.00052 0.00087 -1.01214 D24 1.01096 0.00002 0.00040 0.00052 0.00091 1.01187 D25 0.00080 -0.00001 -0.00059 -0.00019 -0.00078 0.00002 D26 -3.14069 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D27 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D28 0.00124 -0.00001 -0.00106 -0.00008 -0.00114 0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D31 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00080 0.00001 0.00059 0.00019 0.00078 -0.00002 D34 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D35 3.14069 0.00001 0.00080 0.00000 0.00080 3.14149 D36 -0.00124 0.00001 0.00106 0.00008 0.00114 -0.00010 D37 0.00036 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D38 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D39 -1.99075 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D40 2.12107 0.00002 0.00078 -0.00006 0.00073 2.12180 D41 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D42 0.12996 0.00000 -0.00002 0.00011 0.00009 0.13006 D43 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D44 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D45 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D46 -0.00036 0.00001 0.00009 0.00023 0.00032 -0.00003 D47 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D48 1.99075 0.00003 0.00089 0.00006 0.00095 1.99171 D49 -2.12107 -0.00002 -0.00078 0.00006 -0.00073 -2.12180 D50 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D51 -0.12996 0.00000 0.00002 -0.00011 -0.00009 -0.13006 D52 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D53 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D54 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002877 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-3.248729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400532 0.851446 0.023441 2 6 0 0.400518 2.270634 0.023405 3 6 0 -0.800683 2.969993 -0.071752 4 6 0 -2.005599 2.258906 -0.167195 5 6 0 -2.005585 0.863119 -0.167160 6 6 0 -0.800656 0.152059 -0.071682 7 6 0 1.742533 0.211551 0.129825 8 6 0 1.742508 2.910560 0.129758 9 1 0 -0.806012 4.058408 -0.072179 10 1 0 -2.946175 2.803502 -0.241800 11 1 0 -2.946152 0.318501 -0.241739 12 1 0 -0.805964 -0.936355 -0.072055 13 16 0 2.898852 1.561069 0.221400 14 8 0 3.533916 1.561107 1.520862 15 8 0 3.730325 1.561047 -0.962295 16 1 0 1.944995 3.579948 -0.732175 17 1 0 1.806492 3.580041 1.012700 18 1 0 1.945034 -0.457876 -0.732075 19 1 0 1.806531 -0.457885 1.012800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 S 2.604680 2.604680 3.969580 4.969067 4.969067 14 O 3.544572 3.544572 4.828056 5.832897 5.832897 15 O 3.544395 3.544395 4.827860 5.832668 5.832668 16 H 3.225065 2.161160 2.889109 4.203754 4.827783 17 H 3.224995 2.161021 2.888867 4.203521 4.827595 18 H 2.161160 3.225065 4.441314 4.827783 4.203754 19 H 2.161021 3.224995 4.441190 4.827595 4.203521 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 S 3.969580 1.779511 1.779511 4.477601 5.993542 14 O 4.828056 2.639193 2.639193 5.254452 6.829503 15 O 4.827860 2.639163 2.639163 5.254281 6.829236 16 H 4.441314 3.482834 1.109959 2.869244 4.976634 17 H 4.441190 3.482856 1.109904 2.868967 4.976408 18 H 2.889109 1.109959 3.482834 5.329215 5.899227 19 H 2.888867 1.109904 3.482856 5.329114 5.899058 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 S 5.993542 4.477601 0.000000 14 O 6.829503 5.254452 1.446343 0.000000 15 O 6.829236 5.254281 1.446541 2.490913 0.000000 16 H 5.899227 5.329215 2.427967 3.417099 2.704869 17 H 5.899058 5.329114 2.428097 2.705239 3.417320 18 H 4.976634 2.869244 2.427967 3.417099 2.704869 19 H 4.976408 2.868967 2.428097 2.705239 3.417320 16 17 18 19 16 H 0.000000 17 H 1.750364 0.000000 18 H 4.037824 4.400933 0.000000 19 H 4.400933 4.037926 1.750364 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.698654 -0.709594 2 6 0 0.000000 -0.698654 0.709594 3 6 0 0.000013 -1.903610 1.408967 4 6 0 0.000001 -3.112308 0.697893 5 6 0 0.000001 -3.112308 -0.697893 6 6 0 0.000013 -1.903610 -1.408967 7 6 0 0.000062 0.647551 -1.349505 8 6 0 0.000062 0.647551 1.349505 9 1 0 0.000035 -1.908944 2.497382 10 1 0 -0.000083 -4.055833 1.242501 11 1 0 -0.000083 -4.055833 -1.242501 12 1 0 0.000035 -1.908944 -2.497382 13 16 0 0.000072 1.807506 0.000000 14 8 0 1.245326 2.543202 0.000000 15 8 0 -1.245586 2.542908 0.000000 16 1 0 -0.875153 0.781349 2.018912 17 1 0 0.875210 0.781067 2.018963 18 1 0 -0.875153 0.781349 -2.018912 19 1 0 0.875210 0.781067 -2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758338 0.5999857 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9535781317 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000210 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.13D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645178875 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001271 -0.000000132 -0.000001925 2 6 0.000001271 0.000000132 -0.000001925 3 6 -0.000004742 0.000000089 0.000000160 4 6 0.000003565 0.000004554 -0.000005042 5 6 0.000003565 -0.000004554 -0.000005042 6 6 -0.000004742 -0.000000089 0.000000160 7 6 0.000000538 0.000001518 -0.000010153 8 6 0.000000538 -0.000001518 -0.000010153 9 1 0.000000354 -0.000000362 -0.000000818 10 1 0.000000263 -0.000000516 0.000003382 11 1 0.000000263 0.000000517 0.000003382 12 1 0.000000354 0.000000362 -0.000000818 13 16 0.000007398 -0.000000004 -0.000147329 14 8 0.000031684 0.000000002 0.000070928 15 8 -0.000040022 0.000000001 0.000071478 16 1 -0.000008951 -0.000005585 0.000007077 17 1 0.000008172 0.000006237 0.000009781 18 1 -0.000008951 0.000005585 0.000007076 19 1 0.000008173 -0.000006237 0.000009781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147329 RMS 0.000025006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081495 RMS 0.000011143 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.21D-07 DEPred=-3.25D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.91D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03837 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27387 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46656 0.92325 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.64107753D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18751 -0.20162 -0.00443 0.03179 -0.01325 Iteration 1 RMS(Cart)= 0.00008345 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000120 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R14 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R15 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R16 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R17 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R20 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A20 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A21 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A22 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A23 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A24 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A25 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A26 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A27 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A28 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A29 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A33 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A34 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A35 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D3 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D6 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14154 D7 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D8 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D9 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D10 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D11 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D12 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D13 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D14 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D15 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D16 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14154 D17 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D18 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D19 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D20 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D21 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D22 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D23 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D24 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01196 D25 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D26 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D27 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14154 D28 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D31 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D34 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14154 D35 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D36 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D37 0.00003 0.00000 -0.00014 0.00008 -0.00005 -0.00002 D38 1.99206 0.00000 -0.00019 0.00004 -0.00015 1.99191 D39 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D40 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D41 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D42 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D43 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D44 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D45 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D46 -0.00003 0.00000 0.00014 -0.00008 0.00005 0.00002 D47 -1.99206 0.00000 0.00019 -0.00004 0.00015 -1.99191 D48 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D49 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D50 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D51 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D52 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D53 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D54 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.436875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.7795 -DE/DX = 0.0 ! ! R14 R(7,18) 1.11 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,13) 1.7795 -DE/DX = 0.0 ! ! R17 R(8,16) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.1099 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4463 -DE/DX = 0.0001 ! ! R20 R(13,15) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 105.2566 -DE/DX = 0.0 ! ! A20 A(1,7,18) 111.577 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,18) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,19) 112.2717 -DE/DX = 0.0 ! ! A24 A(18,7,19) 104.0913 -DE/DX = 0.0 ! ! A25 A(2,8,13) 105.2566 -DE/DX = 0.0 ! ! A26 A(2,8,16) 111.577 -DE/DX = 0.0 ! ! A27 A(2,8,17) 111.5692 -DE/DX = 0.0 ! ! A28 A(13,8,16) 112.2587 -DE/DX = 0.0 ! ! A29 A(13,8,17) 112.2717 -DE/DX = 0.0 ! ! A30 A(16,8,17) 104.0913 -DE/DX = 0.0 ! ! A31 A(7,13,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,13,14) 109.364 -DE/DX = 0.0 ! ! A33 A(7,13,15) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,13,14) 109.364 -DE/DX = 0.0 ! ! A35 A(8,13,15) 109.3527 -DE/DX = 0.0 ! ! A36 A(14,13,15) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -0.0014 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -122.0121 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 122.0207 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -179.9981 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) 57.9913 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) 0.0014 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 122.0121 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -122.0207 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) 179.9981 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -57.9913 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0057 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0057 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) 0.002 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) 114.1366 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) -114.1163 -DE/DX = 0.0 ! ! D40 D(18,7,13,8) 121.5701 -DE/DX = 0.0 ! ! D41 D(18,7,13,14) -124.2953 -DE/DX = 0.0 ! ! D42 D(18,7,13,15) 7.4518 -DE/DX = 0.0 ! ! D43 D(19,7,13,8) -121.5641 -DE/DX = 0.0 ! ! D44 D(19,7,13,14) -7.4295 -DE/DX = 0.0 ! ! D45 D(19,7,13,15) 124.3177 -DE/DX = 0.0 ! ! D46 D(2,8,13,7) -0.002 -DE/DX = 0.0 ! ! D47 D(2,8,13,14) -114.1366 -DE/DX = 0.0 ! ! D48 D(2,8,13,15) 114.1163 -DE/DX = 0.0 ! ! D49 D(16,8,13,7) -121.5701 -DE/DX = 0.0 ! ! D50 D(16,8,13,14) 124.2953 -DE/DX = 0.0 ! ! D51 D(16,8,13,15) -7.4518 -DE/DX = 0.0 ! ! D52 D(17,8,13,7) 121.5641 -DE/DX = 0.0 ! ! D53 D(17,8,13,14) 7.4295 -DE/DX = 0.0 ! ! D54 D(17,8,13,15) -124.3177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400532 0.851446 0.023441 2 6 0 0.400518 2.270634 0.023405 3 6 0 -0.800683 2.969993 -0.071752 4 6 0 -2.005599 2.258906 -0.167195 5 6 0 -2.005585 0.863119 -0.167160 6 6 0 -0.800656 0.152059 -0.071682 7 6 0 1.742533 0.211551 0.129825 8 6 0 1.742508 2.910560 0.129758 9 1 0 -0.806012 4.058408 -0.072179 10 1 0 -2.946175 2.803502 -0.241800 11 1 0 -2.946152 0.318501 -0.241739 12 1 0 -0.805964 -0.936355 -0.072055 13 16 0 2.898852 1.561069 0.221400 14 8 0 3.533916 1.561107 1.520862 15 8 0 3.730325 1.561047 -0.962295 16 1 0 1.944995 3.579948 -0.732175 17 1 0 1.806492 3.580041 1.012700 18 1 0 1.945034 -0.457876 -0.732075 19 1 0 1.806531 -0.457885 1.012800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 S 2.604680 2.604680 3.969580 4.969067 4.969067 14 O 3.544572 3.544572 4.828056 5.832897 5.832897 15 O 3.544395 3.544395 4.827860 5.832668 5.832668 16 H 3.225065 2.161160 2.889109 4.203754 4.827783 17 H 3.224995 2.161021 2.888867 4.203521 4.827595 18 H 2.161160 3.225065 4.441314 4.827783 4.203754 19 H 2.161021 3.224995 4.441190 4.827595 4.203521 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 S 3.969580 1.779511 1.779511 4.477601 5.993542 14 O 4.828056 2.639193 2.639193 5.254452 6.829503 15 O 4.827860 2.639163 2.639163 5.254281 6.829236 16 H 4.441314 3.482834 1.109959 2.869244 4.976634 17 H 4.441190 3.482856 1.109904 2.868967 4.976408 18 H 2.889109 1.109959 3.482834 5.329215 5.899227 19 H 2.888867 1.109904 3.482856 5.329114 5.899058 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 S 5.993542 4.477601 0.000000 14 O 6.829503 5.254452 1.446343 0.000000 15 O 6.829236 5.254281 1.446541 2.490913 0.000000 16 H 5.899227 5.329215 2.427967 3.417099 2.704869 17 H 5.899058 5.329114 2.428097 2.705239 3.417320 18 H 4.976634 2.869244 2.427967 3.417099 2.704869 19 H 4.976408 2.868967 2.428097 2.705239 3.417320 16 17 18 19 16 H 0.000000 17 H 1.750364 0.000000 18 H 4.037824 4.400933 0.000000 19 H 4.400933 4.037926 1.750364 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.698654 -0.709594 2 6 0 0.000000 -0.698654 0.709594 3 6 0 0.000013 -1.903610 1.408967 4 6 0 0.000001 -3.112308 0.697893 5 6 0 0.000001 -3.112308 -0.697893 6 6 0 0.000013 -1.903610 -1.408967 7 6 0 0.000062 0.647551 -1.349505 8 6 0 0.000062 0.647551 1.349505 9 1 0 0.000035 -1.908944 2.497382 10 1 0 -0.000083 -4.055833 1.242501 11 1 0 -0.000083 -4.055833 -1.242501 12 1 0 0.000035 -1.908944 -2.497382 13 16 0 0.000072 1.807506 0.000000 14 8 0 1.245326 2.543202 0.000000 15 8 0 -1.245586 2.542908 0.000000 16 1 0 -0.875153 0.781349 2.018912 17 1 0 0.875210 0.781067 2.018963 18 1 0 -0.875153 0.781349 -2.018912 19 1 0 0.875210 0.781067 -2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758338 0.5999857 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX 0.00001 0.00000 0.01281 -0.00005 -0.00001 3 1PY 0.06148 -0.09871 -0.00071 -0.17684 0.02740 4 1PZ 0.04082 0.06813 -0.00014 -0.04605 0.20382 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX 0.00001 0.00000 0.01281 -0.00005 0.00001 7 1PY 0.06148 -0.09871 -0.00071 -0.17684 -0.02740 8 1PZ -0.04082 -0.06813 0.00014 0.04605 0.20382 9 3 C 1S 0.06679 0.33436 0.00062 0.13764 0.38405 10 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 11 1PY 0.03216 0.01606 -0.00049 -0.14982 0.05676 12 1PZ -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 13 4 C 1S 0.03570 0.31604 0.00131 0.35826 0.15496 14 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 15 1PY 0.02234 0.11103 0.00015 0.02775 0.07835 16 1PZ -0.00805 -0.06032 -0.00027 -0.07518 0.11341 17 5 C 1S 0.03570 0.31604 0.00131 0.35826 -0.15496 18 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 19 1PY 0.02234 0.11103 0.00015 0.02775 -0.07835 20 1PZ 0.00805 0.06032 0.00027 0.07518 0.11341 21 6 C 1S 0.06679 0.33436 0.00062 0.13764 -0.38405 22 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 23 1PY 0.03216 0.01606 -0.00049 -0.14982 -0.05676 24 1PZ 0.02940 0.13000 0.00022 0.04886 -0.00718 25 7 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 26 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 27 1PY 0.03784 -0.09860 0.00015 0.07437 0.07720 28 1PZ 0.10562 0.02277 -0.00028 -0.06471 0.02097 29 8 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 30 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 31 1PY 0.03784 -0.09860 0.00015 0.07437 -0.07720 32 1PZ -0.10562 -0.02277 0.00028 0.06471 0.02097 33 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 34 10 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 35 11 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 S 1S 0.62022 -0.17516 -0.00024 0.05211 0.00000 38 1PX 0.00023 -0.00021 0.45512 -0.00156 0.00000 39 1PY 0.05321 -0.13033 0.00089 0.25446 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.12056 41 1D 0 -0.03540 0.02018 -0.00011 -0.03500 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01982 44 1D+2 0.02598 -0.02276 0.00009 0.03742 0.00000 45 1D-2 0.00008 -0.00006 0.09997 -0.00032 0.00000 46 14 O 1S 0.32688 -0.17564 0.58782 0.24795 0.00000 47 1PX -0.20529 0.09359 -0.15686 -0.09911 0.00000 48 1PY -0.12048 0.03563 -0.13606 -0.01033 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.02789 50 15 O 1S 0.32630 -0.17508 -0.58656 0.25196 0.00000 51 1PX 0.20512 -0.09343 -0.15655 0.10017 0.00000 52 1PY -0.12026 0.03547 0.13609 -0.01123 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.02788 54 16 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 55 17 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05263 -0.22495 0.20015 -0.24559 -0.06336 2 1PX 0.00001 0.00001 -0.00001 0.00000 -0.00001 3 1PY 0.17187 0.19152 0.07531 0.09794 -0.11082 4 1PZ -0.03516 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-0.02236 0.18922 -0.00583 0.02923 25 7 C 1S 0.38425 0.24470 -0.16189 0.17555 -0.14976 26 1PX 0.00000 0.00002 -0.00002 0.00000 -0.00001 27 1PY 0.02044 0.09926 -0.06434 0.20999 0.18813 28 1PZ -0.02815 0.01702 0.16500 -0.04846 0.22168 29 8 C 1S -0.38425 0.24470 -0.16189 -0.17555 -0.14976 30 1PX 0.00000 0.00002 -0.00002 0.00000 -0.00001 31 1PY -0.02044 0.09926 -0.06434 -0.20999 0.18813 32 1PZ -0.02815 -0.01702 -0.16500 -0.04846 -0.22168 33 9 H 1S 0.12763 -0.05764 -0.25066 0.02971 0.02039 34 10 H 1S 0.12169 0.18156 0.04466 -0.21187 -0.08173 35 11 H 1S -0.12169 0.18156 0.04466 0.21187 -0.08173 36 12 H 1S -0.12763 -0.05764 -0.25066 -0.02971 0.02039 37 13 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 38 1PX 0.00000 0.00009 -0.00001 0.00000 0.00002 39 1PY 0.00000 -0.20992 0.00847 0.00000 -0.12891 40 1PZ -0.20758 0.00000 0.00000 -0.21007 0.00000 41 1D 0 0.00000 0.03815 -0.01825 0.00000 0.01747 42 1D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 43 1D-1 0.03248 0.00000 0.00000 0.02235 0.00000 44 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0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.84247 37 13 S 1S 0.00000 1.21566 38 1PX 0.00000 0.00000 0.63878 39 1PY 0.00000 0.00000 0.00000 0.65772 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.67442 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.03671 42 1D+1 0.00000 0.05866 43 1D-1 0.00000 0.00000 0.07360 44 1D+2 0.00000 0.00000 0.00000 0.10578 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.09426 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.87841 47 1PX 0.00000 1.47989 48 1PY 0.00000 0.00000 1.72633 49 1PZ 0.00000 0.00000 0.00000 1.83948 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87850 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.47969 52 1PY 0.00000 1.72651 53 1PZ 0.00000 0.00000 1.83956 54 16 H 1S 0.00000 0.00000 0.00000 0.77286 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.77289 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 0.77286 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 1.00443 3 1PY 0.92099 4 1PZ 0.94869 5 2 C 1S 1.08286 6 1PX 1.00443 7 1PY 0.92099 8 1PZ 0.94869 9 3 C 1S 1.10634 10 1PX 1.01697 11 1PY 0.97272 12 1PZ 1.07362 13 4 C 1S 1.10575 14 1PX 0.99624 15 1PY 1.03959 16 1PZ 0.99563 17 5 C 1S 1.10575 18 1PX 0.99624 19 1PY 1.03959 20 1PZ 0.99563 21 6 C 1S 1.10634 22 1PX 1.01697 23 1PY 0.97272 24 1PZ 1.07362 25 7 C 1S 1.14666 26 1PX 1.25915 27 1PY 1.15816 28 1PZ 1.23314 29 8 C 1S 1.14666 30 1PX 1.25915 31 1PY 1.15816 32 1PZ 1.23314 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 S 1S 1.21566 38 1PX 0.63878 39 1PY 0.65772 40 1PZ 0.67442 41 1D 0 0.03671 42 1D+1 0.05866 43 1D-1 0.07360 44 1D+2 0.10578 45 1D-2 0.09426 46 14 O 1S 1.87841 47 1PX 1.47989 48 1PY 1.72633 49 1PZ 1.83948 50 15 O 1S 1.87850 51 1PX 1.47969 52 1PY 1.72651 53 1PZ 1.83956 54 16 H 1S 0.77286 55 17 H 1S 0.77289 56 18 H 1S 0.77286 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 3.555580 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924114 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924260 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772861 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772888 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 S 2.444420 14 O -0.924114 15 O -0.924260 16 H 0.227139 17 H 0.227112 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 13 S 2.444420 14 O -0.924114 15 O -0.924260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0021 Y= -5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535781317D+02 E-N=-6.097491671803D+02 KE=-3.445633011727D+01 Symmetry A' KE=-2.210929798957D+01 Symmetry A" KE=-1.234703212770D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031757 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633011727D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.4005317476,0.851446136 4,0.023440712|C,0.4005182322,2.2706340649,0.0234054269|C,-0.8006826609 ,2.9699932525,-0.0717520726|C,-2.0055986199,2.2589055772,-0.1671951912 |C,-2.0055853273,0.8631193176,-0.167160488|C,-0.8006558246,0.152059339 ,-0.0716820108|C,1.742533431,0.211550698,0.1298246376|C,1.7425077273,2 .9105603532,0.1297575326|H,-0.8060119815,4.0584079242,-0.0721787503|H, -2.9461754084,2.8035021648,-0.2418004124|H,-2.9461517428,0.3185011061, -0.2417386283|H,-0.8059644144,-0.9363554538,-0.0720545663|S,2.89885237 92,1.5610688154,0.2214001514|O,3.5339162626,1.5611071717,1.5208622842| O,3.7303252906,1.5610473039,-0.962294922|H,1.9449952712,3.5799480743,- 0.7321751993|H,1.8064921387,3.5800412736,1.0126999541|H,1.945033725,-0 .4578760256,-0.7320748075|H,1.8065305934,-0.4578850979,1.0128003484||V ersion=EM64W-G09RevD.01|State=1-A'|HF=-0.1016452|RMSD=4.225e-009|RMSF= 2.501e-005|Dipole=-1.968047,-0.0000226,-0.1550875|PG=CS [SG(O2S1),X(C8 H8)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 15:55:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCprodE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4005317476,0.8514461364,0.023440712 C,0,0.4005182322,2.2706340649,0.0234054269 C,0,-0.8006826609,2.9699932525,-0.0717520726 C,0,-2.0055986199,2.2589055772,-0.1671951912 C,0,-2.0055853273,0.8631193176,-0.167160488 C,0,-0.8006558246,0.152059339,-0.0716820108 C,0,1.742533431,0.211550698,0.1298246376 C,0,1.7425077273,2.9105603532,0.1297575326 H,0,-0.8060119815,4.0584079242,-0.0721787503 H,0,-2.9461754084,2.8035021648,-0.2418004124 H,0,-2.9461517428,0.3185011061,-0.2417386283 H,0,-0.8059644144,-0.9363554538,-0.0720545663 S,0,2.8988523792,1.5610688154,0.2214001514 O,0,3.5339162626,1.5611071717,1.5208622842 O,0,3.7303252906,1.5610473039,-0.962294922 H,0,1.9449952712,3.5799480743,-0.7321751993 H,0,1.8064921387,3.5800412736,1.0126999541 H,0,1.945033725,-0.4578760256,-0.7320748075 H,0,1.8065305934,-0.4578850979,1.0128003484 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.7795 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.11 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.7795 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.11 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 105.2566 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 111.577 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5692 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 112.2587 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 112.2717 calculate D2E/DX2 analytically ! ! A24 A(18,7,19) 104.0913 calculate D2E/DX2 analytically ! ! A25 A(2,8,13) 105.2566 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 111.577 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 111.5692 calculate D2E/DX2 analytically ! ! A28 A(13,8,16) 112.2587 calculate D2E/DX2 analytically ! ! A29 A(13,8,17) 112.2717 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 104.0913 calculate D2E/DX2 analytically ! ! A31 A(7,13,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,13,14) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,13,15) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(8,13,14) 109.364 calculate D2E/DX2 analytically ! ! A35 A(8,13,15) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -0.0014 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -122.0121 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 122.0207 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -179.9981 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,18) 57.9913 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -57.976 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) 0.0014 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 122.0121 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -122.0207 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,13) 179.9981 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -57.9913 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 57.976 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9943 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9943 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,13,8) 0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,13,14) 114.1366 calculate D2E/DX2 analytically ! ! D39 D(1,7,13,15) -114.1163 calculate D2E/DX2 analytically ! ! D40 D(18,7,13,8) 121.5701 calculate D2E/DX2 analytically ! ! D41 D(18,7,13,14) -124.2953 calculate D2E/DX2 analytically ! ! D42 D(18,7,13,15) 7.4518 calculate D2E/DX2 analytically ! ! D43 D(19,7,13,8) -121.5641 calculate D2E/DX2 analytically ! ! D44 D(19,7,13,14) -7.4295 calculate D2E/DX2 analytically ! ! D45 D(19,7,13,15) 124.3177 calculate D2E/DX2 analytically ! ! D46 D(2,8,13,7) -0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,13,14) -114.1366 calculate D2E/DX2 analytically ! ! D48 D(2,8,13,15) 114.1163 calculate D2E/DX2 analytically ! ! D49 D(16,8,13,7) -121.5701 calculate D2E/DX2 analytically ! ! D50 D(16,8,13,14) 124.2953 calculate D2E/DX2 analytically ! ! D51 D(16,8,13,15) -7.4518 calculate D2E/DX2 analytically ! ! D52 D(17,8,13,7) 121.5641 calculate D2E/DX2 analytically ! ! D53 D(17,8,13,14) 7.4295 calculate D2E/DX2 analytically ! ! D54 D(17,8,13,15) -124.3177 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400532 0.851446 0.023441 2 6 0 0.400518 2.270634 0.023405 3 6 0 -0.800683 2.969993 -0.071752 4 6 0 -2.005599 2.258906 -0.167195 5 6 0 -2.005585 0.863119 -0.167160 6 6 0 -0.800656 0.152059 -0.071682 7 6 0 1.742533 0.211551 0.129825 8 6 0 1.742508 2.910560 0.129758 9 1 0 -0.806012 4.058408 -0.072179 10 1 0 -2.946175 2.803502 -0.241800 11 1 0 -2.946152 0.318501 -0.241739 12 1 0 -0.805964 -0.936355 -0.072055 13 16 0 2.898852 1.561069 0.221400 14 8 0 3.533916 1.561107 1.520862 15 8 0 3.730325 1.561047 -0.962295 16 1 0 1.944995 3.579948 -0.732175 17 1 0 1.806492 3.580041 1.012700 18 1 0 1.945034 -0.457876 -0.732075 19 1 0 1.806531 -0.457885 1.012800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 S 2.604680 2.604680 3.969580 4.969067 4.969067 14 O 3.544572 3.544572 4.828056 5.832897 5.832897 15 O 3.544395 3.544395 4.827860 5.832668 5.832668 16 H 3.225065 2.161160 2.889109 4.203754 4.827783 17 H 3.224995 2.161021 2.888867 4.203521 4.827595 18 H 2.161160 3.225065 4.441314 4.827783 4.203754 19 H 2.161021 3.224995 4.441190 4.827595 4.203521 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 S 3.969580 1.779511 1.779511 4.477601 5.993542 14 O 4.828056 2.639193 2.639193 5.254452 6.829503 15 O 4.827860 2.639163 2.639163 5.254281 6.829236 16 H 4.441314 3.482834 1.109959 2.869244 4.976634 17 H 4.441190 3.482856 1.109904 2.868967 4.976408 18 H 2.889109 1.109959 3.482834 5.329215 5.899227 19 H 2.888867 1.109904 3.482856 5.329114 5.899058 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 S 5.993542 4.477601 0.000000 14 O 6.829503 5.254452 1.446343 0.000000 15 O 6.829236 5.254281 1.446541 2.490913 0.000000 16 H 5.899227 5.329215 2.427967 3.417099 2.704869 17 H 5.899058 5.329114 2.428097 2.705239 3.417320 18 H 4.976634 2.869244 2.427967 3.417099 2.704869 19 H 4.976408 2.868967 2.428097 2.705239 3.417320 16 17 18 19 16 H 0.000000 17 H 1.750364 0.000000 18 H 4.037824 4.400933 0.000000 19 H 4.400933 4.037926 1.750364 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.698654 -0.709594 2 6 0 0.000000 -0.698654 0.709594 3 6 0 0.000013 -1.903610 1.408967 4 6 0 0.000001 -3.112308 0.697893 5 6 0 0.000001 -3.112308 -0.697893 6 6 0 0.000013 -1.903610 -1.408967 7 6 0 0.000062 0.647551 -1.349505 8 6 0 0.000062 0.647551 1.349505 9 1 0 0.000035 -1.908944 2.497382 10 1 0 -0.000083 -4.055833 1.242501 11 1 0 -0.000083 -4.055833 -1.242501 12 1 0 0.000035 -1.908944 -2.497382 13 16 0 0.000072 1.807506 0.000000 14 8 0 1.245326 2.543202 0.000000 15 8 0 -1.245586 2.542908 0.000000 16 1 0 -0.875153 0.781349 2.018912 17 1 0 0.875210 0.781067 2.018963 18 1 0 -0.875153 0.781349 -2.018912 19 1 0 0.875210 0.781067 -2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758338 0.5999857 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000929494 -1.320264144522 -1.340938258543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.000000929494 -1.320264144522 1.340938258543 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 0.000024960093 -3.597301193160 2.662561679499 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.000001267715 -5.881409934801 1.318826885773 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 0.000001267715 -5.881409934801 -1.318826885773 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 0.000024960093 -3.597301193160 -2.662561679499 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 C7 Shell 7 SP 6 bf 25 - 28 0.000116855528 1.223693508864 -2.550194540105 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 C8 Shell 8 SP 6 bf 29 - 32 0.000116855528 1.223693508864 2.550194540105 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 H9 Shell 9 S 6 bf 33 - 33 0.000065887369 -3.607380806881 4.719367443138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -0.000157148327 -7.664413208261 2.347985721311 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 H11 Shell 11 S 6 bf 35 - 35 -0.000157148327 -7.664413208261 -2.347985721311 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 H12 Shell 12 S 6 bf 36 - 36 0.000065887369 -3.607380806881 -4.719367443138 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 S13 Shell 13 SPD 6 bf 37 - 45 0.000135668303 3.415690663800 0.000000000000 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 O14 Shell 14 SP 6 bf 46 - 49 2.353325636941 4.805955392204 0.000000000000 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 O15 Shell 15 SP 6 bf 50 - 53 -2.353817207878 4.805400000498 0.000000000000 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 H16 Shell 16 S 6 bf 54 - 54 -1.653799753449 1.476534909866 3.815190862104 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 H17 Shell 17 S 6 bf 55 - 55 1.653907874750 1.476002805775 3.815287494742 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 H18 Shell 18 S 6 bf 56 - 56 -1.653799753449 1.476534909866 -3.815190862104 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.653907874750 1.476002805775 -3.815287494742 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 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9535781317 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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) = -0.101645178879 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9971 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=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=2.38D-01 Max=3.88D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.50D-02 Max=4.87D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.39D-03 Max=6.88D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=1.65D-03 Max=1.50D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=5.42D-04 Max=4.09D-03 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=1.47D-04 Max=1.28D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 34 RMS=2.82D-05 Max=3.37D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 30 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 18 RMS=1.10D-06 Max=8.54D-06 NDo= 36 LinEq1: Iter= 9 NonCon= 8 RMS=1.38D-07 Max=9.66D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-08 Max=1.16D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 80.67 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX 0.00001 0.00000 0.01281 -0.00005 -0.00001 3 1PY 0.06148 -0.09871 -0.00071 -0.17684 0.02740 4 1PZ 0.04082 0.06813 -0.00014 -0.04605 0.20382 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX 0.00001 0.00000 0.01281 -0.00005 0.00001 7 1PY 0.06148 -0.09871 -0.00071 -0.17684 -0.02740 8 1PZ -0.04082 -0.06813 0.00014 0.04605 0.20382 9 3 C 1S 0.06679 0.33436 0.00062 0.13764 0.38405 10 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 11 1PY 0.03216 0.01606 -0.00049 -0.14982 0.05676 12 1PZ -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 13 4 C 1S 0.03570 0.31604 0.00131 0.35826 0.15496 14 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 15 1PY 0.02234 0.11103 0.00015 0.02775 0.07835 16 1PZ -0.00805 -0.06032 -0.00027 -0.07518 0.11341 17 5 C 1S 0.03570 0.31604 0.00131 0.35826 -0.15496 18 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 19 1PY 0.02234 0.11103 0.00015 0.02775 -0.07835 20 1PZ 0.00805 0.06032 0.00027 0.07518 0.11341 21 6 C 1S 0.06679 0.33436 0.00062 0.13764 -0.38405 22 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 23 1PY 0.03216 0.01606 -0.00049 -0.14982 -0.05676 24 1PZ 0.02940 0.13000 0.00022 0.04886 -0.00718 25 7 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 26 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 27 1PY 0.03784 -0.09860 0.00015 0.07437 0.07720 28 1PZ 0.10562 0.02277 -0.00028 -0.06471 0.02097 29 8 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 30 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 31 1PY 0.03784 -0.09860 0.00015 0.07437 -0.07720 32 1PZ -0.10562 -0.02277 0.00028 0.06471 0.02097 33 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 34 10 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 35 11 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 S 1S 0.62022 -0.17516 -0.00024 0.05211 0.00000 38 1PX 0.00023 -0.00021 0.45512 -0.00156 0.00000 39 1PY 0.05321 -0.13033 0.00089 0.25446 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.12056 41 1D 0 -0.03540 0.02018 -0.00011 -0.03500 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01982 44 1D+2 0.02598 -0.02276 0.00009 0.03742 0.00000 45 1D-2 0.00008 -0.00006 0.09997 -0.00032 0.00000 46 14 O 1S 0.32688 -0.17564 0.58782 0.24795 0.00000 47 1PX -0.20529 0.09359 -0.15686 -0.09911 0.00000 48 1PY -0.12048 0.03563 -0.13606 -0.01033 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.02789 50 15 O 1S 0.32630 -0.17508 -0.58656 0.25196 0.00000 51 1PX 0.20512 -0.09343 -0.15655 0.10017 0.00000 52 1PY -0.12026 0.03547 0.13609 -0.01123 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.02788 54 16 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 55 17 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05263 -0.22495 0.20015 -0.24559 -0.06336 2 1PX 0.00001 0.00001 -0.00001 0.00000 -0.00001 3 1PY 0.17187 0.19152 0.07531 0.09794 -0.11082 4 1PZ -0.03516 -0.05678 0.31934 0.15748 0.09852 5 2 C 1S -0.05263 -0.22495 0.20015 0.24559 -0.06336 6 1PX -0.00001 0.00001 -0.00001 0.00000 -0.00001 7 1PY -0.17187 0.19152 0.07531 -0.09794 -0.11082 8 1PZ -0.03516 0.05678 -0.31934 0.15748 -0.09852 9 3 C 1S 0.29562 -0.16074 -0.30736 0.07734 0.08780 10 1PX 0.00000 0.00000 -0.00001 0.00000 0.00000 11 1PY -0.13202 -0.17529 0.02059 0.32334 -0.06184 12 1PZ -0.00996 0.02236 -0.18922 -0.00583 -0.02923 13 4 C 1S 0.24115 0.32270 0.09273 -0.28161 -0.06362 14 1PX 0.00000 -0.00001 0.00000 0.00001 0.00000 15 1PY 0.06918 -0.14486 -0.11907 0.05310 0.14104 16 1PZ 0.16977 -0.12247 -0.19274 -0.18931 0.07427 17 5 C 1S -0.24115 0.32270 0.09273 0.28161 -0.06362 18 1PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 19 1PY -0.06918 -0.14486 -0.11907 -0.05310 0.14104 20 1PZ 0.16977 0.12247 0.19274 -0.18931 -0.07427 21 6 C 1S -0.29562 -0.16074 -0.30736 -0.07734 0.08780 22 1PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 1PY 0.13202 -0.17529 0.02059 -0.32334 -0.06184 24 1PZ -0.00996 -0.02236 0.18922 -0.00583 0.02923 25 7 C 1S 0.38425 0.24470 -0.16189 0.17555 -0.14976 26 1PX 0.00000 0.00002 -0.00002 0.00000 -0.00001 27 1PY 0.02044 0.09926 -0.06434 0.20999 0.18813 28 1PZ -0.02815 0.01702 0.16500 -0.04846 0.22168 29 8 C 1S -0.38425 0.24470 -0.16189 -0.17555 -0.14976 30 1PX 0.00000 0.00002 -0.00002 0.00000 -0.00001 31 1PY -0.02044 0.09926 -0.06434 -0.20999 0.18813 32 1PZ -0.02815 -0.01702 -0.16500 -0.04846 -0.22168 33 9 H 1S 0.12763 -0.05764 -0.25066 0.02971 0.02039 34 10 H 1S 0.12169 0.18156 0.04466 -0.21187 -0.08173 35 11 H 1S -0.12169 0.18156 0.04466 0.21187 -0.08173 36 12 H 1S -0.12763 -0.05764 -0.25066 -0.02971 0.02039 37 13 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 38 1PX 0.00000 0.00009 -0.00001 0.00000 0.00002 39 1PY 0.00000 -0.20992 0.00847 0.00000 -0.12891 40 1PZ -0.20758 0.00000 0.00000 -0.21007 0.00000 41 1D 0 0.00000 0.03815 -0.01825 0.00000 0.01747 42 1D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 43 1D-1 0.03248 0.00000 0.00000 0.02235 0.00000 44 1D+2 0.00000 -0.02557 -0.00218 0.00000 -0.01077 45 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 46 14 O 1S 0.00000 -0.22323 0.05095 0.00000 -0.38922 47 1PX 0.00000 0.03047 0.00386 0.00000 -0.16292 48 1PY 0.00000 -0.03447 0.00710 0.00000 -0.13486 49 1PZ -0.05631 0.00000 0.00000 -0.08297 0.00000 50 15 O 1S 0.00000 -0.22342 0.05096 0.00000 -0.38922 51 1PX 0.00000 -0.03050 -0.00386 0.00000 0.16289 52 1PY 0.00000 -0.03442 0.00709 0.00000 -0.13474 53 1PZ -0.05629 0.00000 0.00000 -0.08293 0.00000 54 16 H 1S -0.17968 0.10674 -0.13433 -0.11079 -0.13510 55 17 H 1S -0.17970 0.10675 -0.13436 -0.11077 -0.13515 56 18 H 1S 0.17968 0.10674 -0.13433 0.11079 -0.13510 57 19 H 1S 0.17970 0.10675 -0.13436 0.11077 -0.13515 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 C 1S 0.06703 -0.18957 0.00001 0.09026 0.10920 2 1PX 0.00000 -0.00001 0.27423 -0.00007 -0.00014 3 1PY 0.20887 -0.16464 -0.00004 -0.14147 -0.15260 4 1PZ 0.02675 0.08512 -0.00005 -0.17984 -0.01107 5 2 C 1S 0.06703 0.18957 0.00001 0.09026 -0.10920 6 1PX 0.00000 0.00001 0.27423 -0.00007 0.00014 7 1PY 0.20887 0.16464 -0.00004 -0.14147 0.15260 8 1PZ -0.02675 0.08512 0.00005 0.17984 -0.01107 9 3 C 1S 0.07110 -0.18958 -0.00001 -0.02935 -0.02305 10 1PX 0.00000 0.00000 0.14016 -0.00004 0.00008 11 1PY -0.06022 -0.00754 0.00008 0.33086 -0.04597 12 1PZ 0.29968 -0.21579 0.00001 0.06104 0.37273 13 4 C 1S 0.02046 0.19510 0.00000 0.00061 -0.05042 14 1PX -0.00002 -0.00001 0.08117 -0.00004 0.00002 15 1PY -0.23822 -0.16058 -0.00008 -0.31850 -0.12781 16 1PZ 0.24113 0.10136 -0.00005 -0.15399 0.00228 17 5 C 1S 0.02046 -0.19510 0.00000 0.00061 0.05042 18 1PX -0.00002 0.00001 0.08117 -0.00004 -0.00002 19 1PY -0.23822 0.16058 -0.00008 -0.31850 0.12781 20 1PZ -0.24113 0.10136 0.00005 0.15399 0.00228 21 6 C 1S 0.07110 0.18958 -0.00001 -0.02935 0.02305 22 1PX 0.00000 0.00000 0.14016 -0.00004 -0.00008 23 1PY -0.06022 0.00754 0.00008 0.33086 0.04597 24 1PZ -0.29968 -0.21579 -0.00001 -0.06104 0.37273 25 7 C 1S -0.09139 -0.03116 -0.00004 -0.05939 -0.02787 26 1PX -0.00002 -0.00004 0.45639 -0.00011 -0.00058 27 1PY -0.15539 0.31265 -0.00006 -0.07525 0.16513 28 1PZ 0.23936 -0.08008 -0.00001 -0.12271 0.22398 29 8 C 1S -0.09139 0.03116 -0.00004 -0.05939 0.02787 30 1PX -0.00002 0.00004 0.45639 -0.00011 0.00058 31 1PY -0.15539 -0.31265 -0.00006 -0.07525 -0.16513 32 1PZ -0.23936 -0.08008 0.00001 0.12271 0.22398 33 9 H 1S 0.22663 -0.24504 0.00001 0.02681 0.25638 34 10 H 1S 0.22355 0.22920 0.00002 0.13612 0.05306 35 11 H 1S 0.22355 -0.22920 0.00002 0.13612 -0.05306 36 12 H 1S 0.22663 0.24504 0.00001 0.02681 -0.25638 37 13 S 1S -0.00400 0.00000 0.00004 0.09694 0.00000 38 1PX 0.00000 0.00000 0.16705 -0.00007 0.00000 39 1PY -0.05859 0.00000 0.00002 0.22274 0.00000 40 1PZ 0.00000 -0.22148 0.00000 0.00000 -0.34348 41 1D 0 -0.01968 0.00000 -0.00001 -0.02600 0.00000 42 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00002 43 1D-1 0.00000 -0.00580 0.00000 0.00000 0.00293 44 1D+2 -0.00750 0.00000 0.00002 0.00614 0.00000 45 1D-2 0.00000 0.00000 -0.02438 0.00002 0.00000 46 14 O 1S 0.04988 0.00000 -0.18790 -0.21678 0.00000 47 1PX 0.03616 0.00000 -0.08920 -0.28220 0.00000 48 1PY -0.00499 0.00000 -0.17036 -0.00458 0.00000 49 1PZ 0.00000 -0.16441 0.00000 0.00000 -0.28705 50 15 O 1S 0.04988 0.00000 0.18784 -0.21680 0.00000 51 1PX -0.03615 0.00000 -0.08915 0.28208 0.00000 52 1PY -0.00500 0.00000 0.17022 -0.00458 0.00000 53 1PZ 0.00000 -0.16429 0.00000 0.00000 -0.28695 54 16 H 1S -0.14226 -0.04339 -0.22782 0.01235 0.08937 55 17 H 1S -0.14227 -0.04331 0.22777 0.01225 0.09002 56 18 H 1S -0.14226 0.04339 -0.22782 0.01235 -0.08937 57 19 H 1S -0.14227 0.04331 0.22777 0.01225 -0.09002 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S 0.00007 0.06410 0.05013 0.00463 0.00001 2 1PX 0.12908 0.00003 0.00004 -0.00086 0.19564 3 1PY -0.00024 -0.02988 0.20993 -0.29196 -0.00128 4 1PZ 0.00001 0.31987 -0.02290 0.10465 0.00043 5 2 C 1S -0.00007 0.06410 -0.05013 0.00463 0.00001 6 1PX -0.12908 0.00003 -0.00004 -0.00086 0.19564 7 1PY 0.00024 -0.02988 -0.20993 -0.29196 -0.00128 8 1PZ 0.00001 -0.31987 -0.02290 -0.10465 -0.00043 9 3 C 1S -0.00004 -0.03625 0.03194 0.01222 0.00006 10 1PX -0.07018 0.00001 -0.00002 -0.00070 0.15907 11 1PY -0.00003 -0.17986 -0.01608 0.17068 0.00077 12 1PZ 0.00045 -0.05042 -0.28756 -0.01822 -0.00006 13 4 C 1S -0.00005 -0.02235 0.01819 -0.04700 -0.00020 14 1PX -0.02318 0.00000 0.00000 -0.00062 0.13629 15 1PY -0.00020 -0.05560 0.16792 -0.23341 -0.00102 16 1PZ 0.00001 0.36921 -0.01431 0.09813 0.00037 17 5 C 1S 0.00005 -0.02235 -0.01819 -0.04700 -0.00020 18 1PX 0.02318 0.00000 0.00000 -0.00062 0.13629 19 1PY 0.00020 -0.05560 -0.16792 -0.23341 -0.00102 20 1PZ 0.00001 -0.36921 -0.01431 -0.09813 -0.00037 21 6 C 1S 0.00004 -0.03625 -0.03194 0.01222 0.00006 22 1PX 0.07018 0.00001 0.00002 -0.00070 0.15907 23 1PY 0.00003 -0.17986 0.01608 0.17068 0.00077 24 1PZ 0.00045 0.05042 -0.28756 0.01822 0.00006 25 7 C 1S -0.00004 0.01614 0.00615 -0.00749 -0.00003 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53 1PZ 1.83956 54 16 H 1S 0.77286 55 17 H 1S 0.77289 56 18 H 1S 0.77286 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 3.555580 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924114 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924260 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772861 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772888 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 S 2.444420 14 O -0.924114 15 O -0.924260 16 H 0.227139 17 H 0.227112 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 13 S 2.444420 14 O -0.924114 15 O -0.924260 APT charges: 1 1 C 0.143811 2 C 0.143811 3 C -0.190015 4 C -0.187213 5 C -0.187213 6 C -0.190015 7 C -1.157966 8 C -1.157966 9 H 0.187672 10 H 0.190203 11 H 0.190203 12 H 0.187672 13 S 3.458279 14 O -1.256604 15 O -1.256594 16 H 0.270518 17 H 0.270492 18 H 0.270518 19 H 0.270492 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.143811 2 C 0.143811 3 C -0.002342 4 C 0.002990 5 C 0.002990 6 C -0.002342 7 C -0.616956 8 C -0.616956 13 S 3.458279 14 O -1.256604 15 O -1.256594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0021 Y= -5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535781317D+02 E-N=-6.097491671917D+02 KE=-3.445633011371D+01 Symmetry A' KE=-2.210929798711D+01 Symmetry A" KE=-1.234703212660D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031757 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633011371D+01 Exact polarizability: 44.201 0.000 112.244 0.000 0.000 85.578 Approx polarizability: 34.355 0.000 83.321 0.000 0.000 76.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8190 -0.9691 -0.0860 -0.0094 0.4760 1.7213 Low frequencies --- 51.5824 127.8424 230.4202 Diagonal vibrational polarizability: 100.3578948 45.6475927 41.5357698 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 -- 51.5824 127.8424 230.4202 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9442 0.0000 11.8033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 2 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 3 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 4 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 5 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 6 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 7 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 8 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 9 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 0.00 0.00 10 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 11 1 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 12 1 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 13 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 14 8 0.13 -0.23 0.00 0.00 0.00 0.18 -0.01 -0.08 0.00 15 8 0.13 0.23 0.00 0.00 0.00 -0.18 -0.01 0.08 0.00 16 1 -0.33 -0.01 -0.14 -0.23 -0.07 -0.13 -0.19 -0.15 -0.13 17 1 -0.33 0.01 0.14 -0.23 0.07 0.13 -0.19 0.15 0.13 18 1 -0.33 -0.01 0.14 0.23 0.07 -0.13 -0.19 -0.15 0.13 19 1 -0.33 0.01 -0.14 0.23 -0.07 0.13 -0.19 0.15 -0.13 4 5 6 A" A' A" Frequencies -- 263.4052 298.7352 299.2858 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.8228 19.6850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.17 -0.01 0.00 0.03 0.25 2 6 0.03 0.00 0.00 0.00 0.17 0.01 0.00 -0.03 0.25 3 6 -0.02 0.00 0.00 0.00 0.21 0.03 0.00 -0.16 0.04 4 6 -0.04 0.00 0.00 0.00 0.24 0.00 0.00 -0.07 -0.16 5 6 0.04 0.00 0.00 0.00 0.24 0.00 0.00 0.07 -0.16 6 6 0.02 0.00 0.00 0.00 0.21 -0.03 0.00 0.16 0.04 7 6 -0.18 0.00 0.00 0.00 0.08 -0.12 0.00 -0.05 0.16 8 6 0.18 0.00 0.00 0.00 0.08 0.12 0.00 0.05 0.16 9 1 -0.03 0.00 0.00 0.00 0.21 0.03 0.00 -0.37 0.04 10 1 -0.09 0.00 0.00 0.00 0.22 -0.02 0.00 -0.14 -0.28 11 1 0.09 0.00 0.00 0.00 0.22 0.02 0.00 0.14 -0.28 12 1 0.03 0.00 0.00 0.00 0.21 -0.03 0.00 0.37 0.04 13 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 14 8 0.00 0.00 0.22 0.16 -0.42 0.00 0.00 0.00 -0.23 15 8 0.00 0.00 -0.22 -0.16 -0.42 0.00 0.00 0.00 -0.23 16 1 0.38 0.03 0.24 0.00 0.10 0.11 0.00 0.10 0.13 17 1 0.38 -0.03 -0.24 0.00 0.10 0.11 0.00 0.10 0.13 18 1 -0.38 -0.03 0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 19 1 -0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 7 8 9 A' A' A" Frequencies -- 324.9288 403.9905 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.3908 14.1432 154.1439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.20 0.00 0.00 0.00 -0.02 -0.18 2 6 -0.01 0.00 0.00 0.20 0.00 0.00 0.00 0.02 -0.18 3 6 0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.11 -0.08 4 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.05 0.05 5 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 0.05 6 6 0.01 0.00 0.00 -0.17 0.00 0.00 0.00 -0.11 -0.08 7 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.13 8 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.13 9 1 0.03 0.00 0.00 -0.57 0.00 0.00 0.00 0.23 -0.08 10 1 -0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.11 0.15 11 1 -0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.11 0.15 12 1 0.03 0.00 0.00 -0.57 0.00 0.00 0.00 -0.23 -0.08 13 16 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.27 14 8 0.02 0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.23 15 8 0.02 -0.17 0.00 -0.01 0.02 0.00 0.00 0.00 -0.23 16 1 -0.36 0.01 -0.30 -0.12 -0.13 -0.12 0.00 -0.30 0.17 17 1 -0.36 -0.01 0.30 -0.12 0.13 0.12 0.00 -0.30 0.17 18 1 -0.36 0.01 0.30 -0.12 -0.13 0.12 0.00 0.30 0.17 19 1 -0.36 -0.01 -0.30 -0.12 0.13 -0.12 0.00 0.30 0.17 10 11 12 A" A' A" Frequencies -- 454.9642 495.8711 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 138.0194 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.01 0.01 0.00 0.22 -0.05 2 6 -0.13 0.00 0.00 0.00 0.01 -0.01 0.00 -0.22 -0.05 3 6 -0.09 0.00 0.00 0.00 -0.13 -0.16 0.00 -0.18 0.10 4 6 0.19 0.00 0.00 0.00 -0.25 0.00 0.00 -0.20 0.17 5 6 -0.19 0.00 0.00 0.00 -0.25 0.00 0.00 0.20 0.17 6 6 0.09 0.00 0.00 0.00 -0.13 0.16 0.00 0.18 0.10 7 6 0.00 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 8 6 0.00 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 9 1 -0.20 0.00 0.00 0.00 -0.14 -0.15 0.00 -0.04 0.10 10 1 0.56 0.00 0.00 0.00 -0.19 0.09 0.00 -0.28 0.00 11 1 -0.56 0.00 0.00 0.00 -0.19 -0.09 0.00 0.28 0.00 12 1 0.20 0.00 0.00 0.00 -0.14 0.15 0.00 0.04 0.10 13 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 15 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 16 1 0.13 0.10 0.13 -0.02 0.09 -0.15 -0.01 -0.27 -0.12 17 1 0.13 -0.10 -0.13 0.02 0.09 -0.15 0.01 -0.27 -0.12 18 1 -0.13 -0.10 0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 19 1 -0.13 0.10 -0.13 0.02 0.09 0.15 -0.01 0.27 -0.12 13 14 15 A' A" A' Frequencies -- 586.9466 637.9520 796.5456 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 18.4446 0.0000 43.9329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 -0.18 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.31 0.10 0.00 0.00 0.05 0.00 0.00 4 6 0.00 0.20 0.02 -0.08 0.00 0.00 0.06 0.00 0.00 5 6 0.00 0.20 -0.02 0.08 0.00 0.00 0.06 0.00 0.00 6 6 0.00 0.00 -0.31 -0.10 0.00 0.00 0.05 0.00 0.00 7 6 0.00 -0.11 0.20 0.06 0.00 0.00 -0.04 0.00 0.00 8 6 0.00 -0.11 -0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 9 1 0.00 0.01 0.29 0.41 0.00 0.00 -0.39 0.00 0.00 10 1 0.00 0.08 -0.17 -0.23 0.00 0.00 -0.56 0.00 0.00 11 1 0.00 0.08 0.17 0.23 0.00 0.00 -0.56 0.00 0.00 12 1 0.00 0.01 -0.29 -0.41 0.00 0.00 -0.39 0.00 0.00 13 16 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.09 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 15 8 -0.09 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 16 1 -0.02 -0.16 -0.21 0.15 0.18 0.22 0.06 0.06 0.09 17 1 0.02 -0.16 -0.21 0.15 -0.18 -0.22 0.06 -0.06 -0.09 18 1 -0.02 -0.16 0.21 -0.15 -0.18 0.22 0.06 0.06 -0.09 19 1 0.02 -0.16 0.21 -0.15 0.18 -0.22 0.06 -0.06 0.09 16 17 18 A' A" A" Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 40.0749 15.4580 198.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 2 6 0.00 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 3 6 0.00 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 4 6 0.00 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 5 6 0.00 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 6 6 0.00 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 7 6 0.00 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 8 6 0.00 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 9 1 0.00 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 10 1 0.00 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 11 1 0.00 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 12 1 0.00 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 13 16 0.00 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 14 8 -0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 15 8 0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 16 1 -0.02 0.26 -0.32 -0.02 -0.20 -0.13 0.03 -0.25 0.27 17 1 0.02 0.26 -0.32 0.02 -0.20 -0.13 -0.03 -0.25 0.27 18 1 -0.02 0.26 0.32 0.02 0.20 -0.13 -0.03 0.25 0.27 19 1 0.02 0.26 0.32 -0.02 0.20 -0.13 0.03 0.25 0.27 19 20 21 A" A' A' Frequencies -- 874.6259 885.0645 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 9.9400 60.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 -0.03 -0.11 -0.05 0.00 0.00 2 6 -0.06 0.00 0.00 0.00 -0.03 0.11 -0.05 0.00 0.00 3 6 -0.06 0.00 0.00 0.00 -0.08 0.17 -0.02 0.00 0.00 4 6 -0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 5 6 0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 6 6 0.06 0.00 0.00 0.00 -0.08 -0.17 -0.02 0.00 0.00 7 6 -0.12 0.00 0.00 0.00 0.17 -0.08 0.15 0.00 0.00 8 6 0.12 0.00 0.00 0.00 0.17 0.08 0.15 0.00 0.00 9 1 0.42 0.00 0.00 0.00 -0.26 0.16 0.07 0.00 0.00 10 1 0.18 0.00 0.00 0.00 -0.13 -0.10 -0.29 0.00 0.00 11 1 -0.18 0.00 0.00 0.00 -0.13 0.10 -0.29 0.00 0.00 12 1 -0.42 0.00 0.00 0.00 -0.26 -0.16 0.07 0.00 0.00 13 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.06 0.00 16 1 -0.16 0.07 -0.32 0.03 0.37 0.08 -0.18 0.06 -0.39 17 1 -0.16 -0.07 0.32 -0.03 0.37 0.08 -0.18 -0.06 0.39 18 1 0.16 -0.07 -0.32 0.03 0.37 -0.08 -0.18 0.06 0.39 19 1 0.16 0.07 0.32 -0.03 0.37 -0.08 -0.18 -0.06 -0.39 22 23 24 A" A' A" Frequencies -- 913.2307 956.4805 983.6270 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.8419 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 2 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 3 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 4 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 5 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 6 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 7 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 9 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 10 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 11 1 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 12 1 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 0.00 0.00 13 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 16 1 0.09 -0.16 0.21 0.03 -0.17 0.10 0.00 0.07 -0.02 17 1 0.09 0.16 -0.21 0.03 0.17 -0.10 0.00 -0.07 0.02 18 1 -0.09 0.16 0.21 0.03 -0.17 -0.10 0.00 -0.07 -0.02 19 1 -0.09 -0.16 -0.21 0.03 0.17 0.10 0.00 0.07 0.02 25 26 27 A' A' A" Frequencies -- 1028.4415 1036.0610 1052.3991 Red. masses -- 15.5986 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 428.4254 94.1963 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.06 0.00 0.00 -0.08 0.00 0.00 2 6 0.00 -0.03 0.05 -0.06 0.00 0.00 0.08 0.00 0.00 3 6 0.00 0.08 -0.04 0.03 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.08 0.04 0.03 0.00 0.00 0.02 0.00 0.00 7 6 0.00 -0.03 0.03 0.04 0.00 0.00 0.04 0.00 0.00 8 6 0.00 -0.03 -0.03 0.04 0.00 0.00 -0.04 0.00 0.00 9 1 0.00 -0.03 -0.04 -0.16 0.00 0.00 0.08 0.00 0.00 10 1 0.00 0.10 0.14 0.02 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.10 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.03 0.04 -0.16 0.00 0.00 -0.08 0.00 0.00 13 16 0.00 -0.35 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 14 8 0.50 0.32 0.00 0.03 0.02 0.00 0.00 0.00 0.00 15 8 -0.50 0.32 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 16 1 0.05 0.12 0.07 -0.05 -0.48 0.00 0.04 0.49 -0.02 17 1 -0.05 0.10 0.07 -0.05 0.48 0.00 0.04 -0.49 0.02 18 1 0.05 0.12 -0.07 -0.05 -0.48 0.00 -0.04 -0.49 -0.02 19 1 -0.05 0.10 -0.07 -0.05 0.48 0.00 -0.04 0.49 0.02 28 29 30 A' A' A" Frequencies -- 1076.2882 1136.9219 1146.4478 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 73.3532 16.4507 9.9419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 2 6 0.00 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 3 6 0.00 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 4 6 0.00 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 5 6 0.00 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 6 6 0.00 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 7 6 0.00 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 8 6 0.00 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 9 1 0.00 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 10 1 0.00 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 11 1 0.00 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 12 1 0.00 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 13 16 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 14 8 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.03 -0.01 0.03 -0.01 -0.05 -0.08 -0.08 17 1 -0.01 0.00 0.03 0.01 0.03 -0.01 0.05 -0.08 -0.08 18 1 0.01 0.00 -0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 19 1 -0.01 0.00 -0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 31 32 33 A' A" A' Frequencies -- 1185.7185 1204.2265 1209.1095 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 648.4212 128.8481 29.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 7 6 -0.07 0.00 0.00 0.00 0.04 0.06 0.00 0.05 0.06 8 6 -0.07 0.00 0.00 0.00 -0.04 0.06 0.00 0.05 -0.06 9 1 0.01 0.00 0.00 0.00 0.24 -0.01 0.00 -0.11 0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 11 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 12 1 0.01 0.00 0.00 0.00 -0.24 -0.01 0.00 -0.11 -0.01 13 16 0.30 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.33 0.26 -0.26 0.18 -0.34 0.27 -0.19 0.35 17 1 0.10 0.33 -0.26 0.26 0.18 -0.34 -0.27 -0.19 0.34 18 1 0.09 -0.33 -0.26 0.26 -0.18 -0.34 0.27 -0.19 -0.35 19 1 0.10 0.33 0.26 -0.26 -0.18 -0.34 -0.27 -0.19 -0.34 34 35 36 A" A' A' Frequencies -- 1219.2355 1232.4374 1246.4576 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 60.1694 116.1389 286.5327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 2 6 0.00 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 3 6 0.00 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 4 6 0.00 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 5 6 0.00 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 6 6 0.00 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 7 6 0.00 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 8 6 0.00 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 9 1 0.00 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 10 1 0.00 -0.15 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.26 11 1 0.00 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.21 0.26 12 1 0.00 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 13 16 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.18 -0.39 -0.14 -0.16 -0.14 -0.16 -0.15 -0.39 -0.09 17 1 0.18 -0.39 -0.14 0.16 -0.14 -0.16 0.15 -0.39 -0.09 18 1 0.18 0.39 -0.14 -0.16 -0.14 0.16 -0.15 -0.39 0.09 19 1 -0.18 0.39 -0.14 0.16 -0.14 0.16 0.15 -0.39 0.09 37 38 39 A" A" A' Frequencies -- 1256.0958 1288.6220 1374.3365 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 61.8035 0.9969 56.1116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 2 6 0.00 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 3 6 0.00 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 4 6 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 5 6 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 6 6 0.00 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 7 6 0.00 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 8 6 0.00 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 9 1 0.00 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 10 1 0.00 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 11 1 0.00 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 12 1 0.00 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 13 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 15 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 16 1 0.13 -0.03 0.11 0.02 0.22 -0.04 0.04 0.15 -0.04 17 1 -0.13 -0.03 0.11 -0.02 0.22 -0.04 -0.04 0.15 -0.04 18 1 -0.13 0.03 0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 19 1 0.13 0.03 0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 40 41 42 A" A' A' Frequencies -- 1498.3632 1519.2193 1642.0484 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.8891 75.9075 0.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 2 6 0.00 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 3 6 0.00 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 4 6 0.00 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 5 6 0.00 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 6 6 0.00 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 7 6 0.00 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 8 6 0.00 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 9 1 0.00 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 10 1 0.00 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 11 1 0.00 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 12 1 0.00 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.05 0.03 0.02 0.13 0.02 -0.02 -0.09 0.02 17 1 -0.01 -0.05 0.03 -0.02 0.13 0.02 0.02 -0.09 0.02 18 1 -0.01 0.05 0.03 0.02 0.13 -0.02 -0.02 -0.09 -0.02 19 1 0.01 0.05 0.03 -0.02 0.13 -0.02 0.02 -0.09 -0.02 43 44 45 A" A" A' Frequencies -- 1660.0081 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.9065 0.0004 325.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.05 0.01 0.06 0.00 0.00 0.06 0.00 0.00 8 6 0.00 0.05 0.01 -0.06 0.00 0.00 0.06 0.00 0.00 9 1 0.00 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.03 0.02 0.38 -0.07 -0.32 -0.38 0.07 0.32 17 1 -0.03 -0.03 0.02 0.38 0.07 0.32 -0.38 -0.07 -0.32 18 1 -0.03 0.03 0.02 -0.38 0.07 -0.32 -0.38 0.07 -0.32 19 1 0.03 0.03 0.02 -0.38 -0.07 0.32 -0.38 -0.07 0.32 46 47 48 A" A' A" Frequencies -- 2740.0806 2745.4391 2747.2005 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 257.3670 24.6338 4.0828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 6 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 7 6 0.00 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 8 6 0.00 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 -0.01 9 1 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 0.28 10 1 0.00 -0.06 0.03 0.00 -0.02 0.01 0.00 0.55 -0.32 11 1 0.00 0.06 0.03 0.00 -0.02 -0.01 0.00 -0.55 -0.32 12 1 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 0.28 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.39 0.06 0.29 0.38 -0.06 -0.29 -0.06 0.01 0.05 17 1 0.39 0.06 0.29 -0.38 -0.06 -0.29 0.06 0.01 0.05 18 1 0.39 -0.06 0.29 0.38 -0.06 0.29 0.06 -0.01 0.05 19 1 -0.39 -0.06 0.29 -0.38 -0.06 0.29 -0.06 -0.01 0.05 49 50 51 A' A" A' Frequencies -- 2753.8325 2758.3000 2767.5531 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.8893 329.5436 80.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 5 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 6 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 10 1 0.00 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 11 1 0.00 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 12 1 0.00 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.01 0.05 -0.05 0.01 0.04 -0.08 0.01 0.06 17 1 0.06 0.01 0.05 0.05 0.01 0.04 0.08 0.01 0.06 18 1 -0.06 0.01 -0.05 0.05 -0.01 0.04 -0.08 0.01 -0.06 19 1 0.06 0.01 -0.05 -0.05 -0.01 0.04 0.08 0.01 -0.06 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036862670.392223007.97356 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.81 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176795D-46 -46.752530 -107.651679 Total V=0 0.786091D+16 15.895473 36.600678 Vib (Bot) 0.240893D-60 -60.618176 -139.578508 Vib (Bot) 1 0.400701D+01 0.602820 1.388044 Vib (Bot) 2 0.159552D+01 0.202902 0.467198 Vib (Bot) 3 0.854622D+00 -0.068226 -0.157096 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306327 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107109D+03 2.029827 4.673850 Vib (V=0) 1 0.453808D+01 0.656872 1.512504 Vib (V=0) 2 0.217203D+01 0.336865 0.775661 Vib (V=0) 3 0.149014D+01 0.173227 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001274 -0.000000128 -0.000001924 2 6 0.000001274 0.000000128 -0.000001924 3 6 -0.000004747 0.000000089 0.000000159 4 6 0.000003567 0.000004559 -0.000005042 5 6 0.000003567 -0.000004559 -0.000005042 6 6 -0.000004747 -0.000000089 0.000000159 7 6 0.000000538 0.000001519 -0.000010153 8 6 0.000000538 -0.000001520 -0.000010152 9 1 0.000000354 -0.000000362 -0.000000818 10 1 0.000000263 -0.000000516 0.000003382 11 1 0.000000263 0.000000517 0.000003382 12 1 0.000000354 0.000000362 -0.000000818 13 16 0.000007397 -0.000000004 -0.000147330 14 8 0.000031684 0.000000002 0.000070927 15 8 -0.000040023 0.000000001 0.000071480 16 1 -0.000008951 -0.000005585 0.000007077 17 1 0.000008172 0.000006237 0.000009781 18 1 -0.000008951 0.000005585 0.000007076 19 1 0.000008173 -0.000006237 0.000009781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147330 RMS 0.000025006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081496 RMS 0.000011143 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007888 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 -0.00001 -0.00001 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R14 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R15 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R16 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R17 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R20 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A20 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A21 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A22 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A23 1.95951 0.00000 0.00000 -0.00012 -0.00012 1.95940 A24 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A25 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A26 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A27 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A28 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A29 1.95951 0.00000 0.00000 -0.00012 -0.00012 1.95940 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A33 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A34 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A35 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D3 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D11 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D12 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D13 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D14 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D17 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D18 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D19 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D20 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D21 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D22 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D23 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D24 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D25 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 D27 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D28 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D31 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D35 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D36 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D39 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D40 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D41 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D42 0.13006 0.00000 0.00000 -0.00021 -0.00021 0.12985 D43 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D44 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D45 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D48 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D49 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D50 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D51 -0.13006 0.00000 0.00000 0.00021 0.00021 -0.12985 D52 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D53 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D54 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.271600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.7795 -DE/DX = 0.0 ! ! R14 R(7,18) 1.11 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,13) 1.7795 -DE/DX = 0.0 ! ! R17 R(8,16) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.1099 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4463 -DE/DX = 0.0001 ! ! R20 R(13,15) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 105.2566 -DE/DX = 0.0 ! ! A20 A(1,7,18) 111.577 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,18) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,19) 112.2717 -DE/DX = 0.0 ! ! A24 A(18,7,19) 104.0913 -DE/DX = 0.0 ! ! A25 A(2,8,13) 105.2566 -DE/DX = 0.0 ! ! A26 A(2,8,16) 111.577 -DE/DX = 0.0 ! ! A27 A(2,8,17) 111.5692 -DE/DX = 0.0 ! ! A28 A(13,8,16) 112.2587 -DE/DX = 0.0 ! ! A29 A(13,8,17) 112.2717 -DE/DX = 0.0 ! ! A30 A(16,8,17) 104.0913 -DE/DX = 0.0 ! ! A31 A(7,13,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,13,14) 109.364 -DE/DX = 0.0 ! ! A33 A(7,13,15) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,13,14) 109.364 -DE/DX = 0.0 ! ! A35 A(8,13,15) 109.3527 -DE/DX = 0.0 ! ! A36 A(14,13,15) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0032 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0023 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -0.0014 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -122.0121 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 122.0207 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 180.0019 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) 57.9913 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0023 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) 0.0014 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 122.0121 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -122.0207 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) -180.0019 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -57.9913 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0057 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9955 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9987 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.9943 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) 0.002 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) 114.1366 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) -114.1163 -DE/DX = 0.0 ! ! D40 D(18,7,13,8) 121.5701 -DE/DX = 0.0 ! ! D41 D(18,7,13,14) -124.2953 -DE/DX = 0.0 ! ! D42 D(18,7,13,15) 7.4518 -DE/DX = 0.0 ! ! D43 D(19,7,13,8) -121.5641 -DE/DX = 0.0 ! ! D44 D(19,7,13,14) -7.4295 -DE/DX = 0.0 ! ! D45 D(19,7,13,15) 124.3177 -DE/DX = 0.0 ! ! D46 D(2,8,13,7) -0.002 -DE/DX = 0.0 ! ! D47 D(2,8,13,14) -114.1366 -DE/DX = 0.0 ! ! D48 D(2,8,13,15) 114.1163 -DE/DX = 0.0 ! ! D49 D(16,8,13,7) -121.5701 -DE/DX = 0.0 ! ! D50 D(16,8,13,14) 124.2953 -DE/DX = 0.0 ! ! D51 D(16,8,13,15) -7.4518 -DE/DX = 0.0 ! ! D52 D(17,8,13,7) 121.5641 -DE/DX = 0.0 ! ! D53 D(17,8,13,14) 7.4295 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 15:55:33 2017.