Entering Link 1 = C:\G09W\l1.exe PID= 7284. 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 ****************************************** %chk=H:\Transition states lab\CHE_MIN_PRODUCT_pM6.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 -0.74317 -0.70965 -0.10556 C -0.74318 0.70964 -0.10557 C -1.94604 1.40903 -0.17537 C -3.15286 0.69786 -0.24299 C -3.15285 -0.6979 -0.24298 C -1.94602 -1.40906 -0.17535 C 0.60047 -1.3489 -0.0162 C 0.60045 1.34891 -0.01623 H -1.95144 2.49744 -0.1754 H -4.09499 1.24245 -0.29488 H -4.09497 -1.24251 -0.29486 H -1.95141 -2.49747 -0.17537 H 0.65729 -2.06484 0.82994 H 0.65727 2.06486 0.8299 S 1.74743 0.00001 0.16292 O 2.28044 0.00003 1.50745 O 2.6677 0.00001 -0.95326 H 0.81708 1.96967 -0.91053 H 0.81711 -1.96967 -0.9105 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) 1.1098 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,19) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.1098 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,18) 1.11 estimate D2E/DX2 ! ! R19 R(15,16) 1.4463 estimate D2E/DX2 ! ! R20 R(15,17) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3946 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4696 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1339 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3946 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4696 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 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) 119.5365 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) 111.6225 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1838 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.5595 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2849 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.0928 estimate D2E/DX2 ! ! A24 A(15,7,19) 112.2847 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.6225 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1838 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.5596 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2849 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0928 estimate D2E/DX2 ! ! A30 A(15,8,18) 112.2846 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.569 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3346 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.4098 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.3346 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.4097 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.5166 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.5166 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1126 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9826 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.3577 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.5123 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 125.4482 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 3.426 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -118.56 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -54.0447 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -176.0668 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 61.9471 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.1126 estimate D2E/DX2 ! ! D16 D(1,2,3,9) 179.9826 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -179.3577 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.5122 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -125.4482 estimate D2E/DX2 ! ! D20 D(1,2,8,15) -3.4261 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 118.56 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 54.0448 estimate D2E/DX2 ! ! D23 D(3,2,8,15) 176.0668 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -61.9471 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.1131 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.8324 estimate D2E/DX2 ! ! D27 D(9,3,4,5) -179.9833 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.0378 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9452 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9451 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1129 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9832 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.8324 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0379 estimate D2E/DX2 ! ! D37 D(1,7,15,8) -4.7474 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 109.3133 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -118.9156 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -126.3389 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -12.2782 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 119.4929 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 116.7671 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -129.1722 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 2.5989 estimate D2E/DX2 ! ! D46 D(2,8,15,7) 4.7474 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -109.3133 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 118.9156 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 126.3389 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 12.2783 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -119.4929 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -116.7671 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 129.1722 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -2.5989 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 -0.743167 -0.709651 -0.105555 2 6 0 -0.743176 0.709640 -0.105566 3 6 0 -1.946041 1.409030 -0.175369 4 6 0 -3.152861 0.697860 -0.242985 5 6 0 -3.152852 -0.697902 -0.242975 6 6 0 -1.946024 -1.409056 -0.175347 7 6 0 0.600469 -1.348900 -0.016204 8 6 0 0.600452 1.348907 -0.016226 9 1 0 -1.951436 2.497439 -0.175404 10 1 0 -4.094989 1.242452 -0.294875 11 1 0 -4.094974 -1.242506 -0.294856 12 1 0 -1.951406 -2.497465 -0.175365 13 1 0 0.657292 -2.064835 0.829935 14 1 0 0.657267 2.064856 0.829902 15 16 0 1.747432 0.000012 0.162921 16 8 0 2.280438 0.000026 1.507449 17 8 0 2.667695 0.000009 -0.953264 18 1 0 0.817081 1.969665 -0.910533 19 1 0 0.817105 -1.969670 -0.910502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794028 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 C 1.490631 2.459869 3.757156 4.281138 3.816103 8 C 2.459868 1.490631 2.552169 3.816103 4.281137 9 H 3.427859 2.158934 1.088422 2.164827 3.414406 10 H 3.883460 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089440 12 H 2.158933 3.427859 3.906499 3.414406 2.164826 13 H 2.161701 3.245641 4.455975 4.827101 4.187701 14 H 3.245641 2.161701 2.866686 4.187701 4.827101 15 S 2.603610 2.603610 3.967558 4.966349 4.966349 16 O 3.499659 3.499659 4.762383 5.750803 5.750802 17 O 3.585555 3.585556 4.886412 5.905113 5.905113 18 H 3.203295 2.161027 2.913695 4.221794 4.829277 19 H 2.161027 3.203295 4.426173 4.829278 4.221794 6 7 8 9 10 6 C 0.000000 7 C 2.552170 0.000000 8 C 3.757156 2.697807 0.000000 9 H 3.906499 4.618646 2.802962 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704907 5.370296 4.312333 2.484958 12 H 1.088422 2.802963 4.618645 4.994904 4.312332 13 H 2.866687 1.109839 3.517507 5.350749 5.898095 14 H 4.455975 3.517506 1.109839 2.828975 4.952313 15 S 3.967558 1.779655 1.779656 4.475850 5.990586 16 O 4.762383 2.638828 2.638829 5.194018 6.740776 17 O 4.886412 2.640277 2.640276 5.308351 6.907318 18 H 4.426173 3.443780 1.109979 2.912670 5.003629 19 H 2.913696 1.109980 3.443780 5.306623 5.901304 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952314 2.828975 0.000000 14 H 5.898094 5.350748 4.129691 0.000000 15 S 5.990586 4.475850 2.428355 2.428354 0.000000 16 O 6.740776 5.194018 2.712430 2.712430 1.446323 17 O 6.907318 5.308352 3.388967 3.388967 1.446635 18 H 5.901304 5.306623 4.396812 1.750347 2.428454 19 H 5.003629 2.912670 1.750348 4.396812 2.428455 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.444928 2.702988 0.000000 19 H 3.444929 2.702989 3.939335 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 0.035859 -0.698224 0.709646 2 6 0 0.035859 -0.698224 -0.709646 3 6 0 -0.004344 -1.902437 -1.409043 4 6 0 -0.047075 -3.110399 -0.697881 5 6 0 -0.047075 -3.110399 0.697881 6 6 0 -0.004344 -1.902437 1.409043 7 6 0 0.069433 0.647957 1.348904 8 6 0 0.069433 0.647957 -1.348904 9 1 0 -0.004809 -1.907806 -2.497452 10 1 0 -0.081334 -4.053329 -1.242479 11 1 0 -0.081334 -4.053329 1.242479 12 1 0 -0.004809 -1.907806 2.497452 13 1 0 -0.767991 0.781712 2.064846 14 1 0 -0.767991 0.781712 -2.064846 15 16 0 -0.004344 1.806486 0.000000 16 8 0 -1.294654 2.459900 0.000000 17 8 0 1.191123 2.621110 0.000000 18 1 0 0.979767 0.782120 -1.969667 19 1 0 0.979767 0.782120 1.969667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268036 0.6764051 0.6005478 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.067762914869 -1.319451845392 1.341036108256 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 0.067762914869 -1.319451845392 -1.341036108256 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 -0.008209014310 -3.595085699127 -2.662705586907 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 -0.088958592137 -5.877802666233 -1.318803908206 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 -0.088958592137 -5.877802666233 1.318803908206 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 -0.008209014310 -3.595085699127 2.662705586907 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 0.131210028291 1.224461163728 2.549058396561 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 0.131210028291 1.224461163728 -2.549058396561 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 -0.009087922126 -3.605230398172 -4.719500579824 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 -0.153698132939 -7.659682550831 -2.347945226023 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 -0.153698132939 -7.659682550832 2.347945226023 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 -0.009087922126 -3.605230398172 4.719500579824 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.451292816424 1.477221354097 3.901992659250 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.451292816424 1.477221354097 -3.901992659250 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -0.008209014310 3.413763631880 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 O16 Shell 16 SP 6 bf 48 - 51 -2.446541942822 4.648538066660 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 O17 Shell 17 SP 6 bf 52 - 55 2.250896101769 4.953179289110 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 H18 Shell 18 S 6 bf 56 - 56 1.851491668953 1.477991988494 -3.722131365912 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 1.851491668953 1.477991988494 3.722131365912 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 340.9838029953 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) = -0.101545023807 A.U. after 19 cycles NFock= 18 Conv=0.94D-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 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -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 -0.00917 -0.23016 -0.28945 2 1PX -0.00010 -0.00339 0.01250 -0.00577 0.00159 3 1PY 0.06157 -0.09862 -0.01127 -0.17651 0.02746 4 1PZ -0.04093 -0.06812 0.00223 0.04601 -0.20378 5 2 C 1S 0.19765 0.37283 -0.00917 -0.23016 0.28945 6 1PX -0.00010 -0.00339 0.01250 -0.00577 -0.00159 7 1PY 0.06157 -0.09862 -0.01127 -0.17651 -0.02746 8 1PZ 0.04093 0.06812 -0.00223 -0.04601 -0.20378 9 3 C 1S 0.06692 0.33424 0.01117 0.13744 0.38424 10 1PX 0.00070 0.00035 0.00240 -0.00514 0.00162 11 1PY 0.03220 0.01605 -0.00804 -0.14936 0.05668 12 1PZ 0.02946 0.12996 0.00395 0.04876 0.00720 13 4 C 1S 0.03578 0.31594 0.02267 0.35750 0.15508 14 1PX 0.00071 0.00388 0.00066 0.00101 0.00271 15 1PY 0.02237 0.11092 0.00278 0.02770 0.07834 16 1PZ 0.00807 0.06030 0.00464 0.07502 -0.11349 17 5 C 1S 0.03578 0.31594 0.02267 0.35750 -0.15508 18 1PX 0.00071 0.00388 0.00066 0.00101 -0.00271 19 1PY 0.02237 0.11092 0.00278 0.02770 -0.07834 20 1PZ -0.00807 -0.06030 -0.00464 -0.07502 -0.11349 21 6 C 1S 0.06692 0.33424 0.01117 0.13744 -0.38424 22 1PX 0.00070 0.00035 0.00240 -0.00514 -0.00162 23 1PY 0.03220 0.01605 -0.00804 -0.14936 -0.05668 24 1PZ -0.02946 -0.12996 -0.00395 -0.04876 0.00720 25 7 C 1S 0.24867 0.08735 -0.01062 -0.28019 -0.30486 26 1PX -0.00538 -0.00078 0.04984 -0.00288 0.00236 27 1PY 0.03763 -0.09858 0.00607 0.07402 0.07716 28 1PZ -0.10565 -0.02275 0.00291 0.06467 -0.02101 29 8 C 1S 0.24867 0.08735 -0.01062 -0.28019 0.30486 30 1PX -0.00538 -0.00078 0.04984 -0.00288 -0.00236 31 1PY 0.03763 -0.09858 0.00607 0.07402 -0.07716 32 1PZ 0.10565 0.02275 -0.00291 -0.06467 -0.02101 33 9 H 1S 0.01996 0.09567 0.00320 0.03822 0.17251 34 10 H 1S 0.00705 0.08878 0.00809 0.13319 0.06555 35 11 H 1S 0.00705 0.08878 0.00809 0.13319 -0.06555 36 12 H 1S 0.01996 0.09567 0.00320 0.03822 -0.17251 37 13 H 1S 0.08539 0.02933 -0.02340 -0.09673 -0.13994 38 14 H 1S 0.08539 0.02933 -0.02340 -0.09673 0.13994 39 15 S 1S 0.62011 -0.17552 0.00336 0.05209 0.00000 40 1PX -0.00551 0.00227 0.45291 -0.03838 0.00000 41 1PY 0.05275 -0.13064 0.03979 0.25248 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12047 43 1D 0 -0.03541 0.02023 -0.00149 -0.03497 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00098 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.01979 46 1D+2 0.02574 -0.02252 -0.01120 0.03782 0.00000 47 1D-2 0.00329 -0.00355 0.09918 -0.00070 0.00000 48 16 O 1S 0.32795 -0.17004 -0.57554 0.28039 0.00000 49 1PX 0.21301 -0.09398 -0.16047 0.10843 0.00000 50 1PY -0.10732 0.02786 0.12496 -0.01038 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02806 52 17 O 1S 0.32486 -0.18137 0.59721 0.21946 0.00000 53 1PX -0.19640 0.09277 -0.15175 -0.09124 0.00000 54 1PY -0.13279 0.04344 -0.14683 -0.01007 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02764 56 18 H 1S 0.08559 0.02941 0.01835 -0.10175 0.13689 57 19 H 1S 0.08559 0.02941 0.01835 -0.10175 -0.13689 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 0.00489 0.00506 -0.00242 0.00282 -0.00972 3 1PY 0.17184 0.19137 -0.07522 0.09801 -0.11049 4 1PZ 0.03526 0.05667 0.31927 -0.15746 -0.09832 5 2 C 1S -0.05281 -0.22513 -0.20015 0.24557 -0.06336 6 1PX -0.00489 0.00506 -0.00242 -0.00282 -0.00972 7 1PY -0.17184 0.19137 -0.07522 -0.09801 -0.11049 8 1PZ 0.03526 -0.05667 -0.31927 -0.15746 0.09832 9 3 C 1S 0.29541 -0.16081 0.30735 0.07742 0.08764 10 1PX -0.00439 -0.00631 -0.00075 0.01125 -0.00397 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 0.00250 -0.00517 0.00420 0.00186 0.00433 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 -0.00250 -0.00517 0.00420 -0.00186 0.00433 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 -0.29541 -0.16081 0.30735 -0.07742 0.08764 22 1PX 0.00439 -0.00631 -0.00075 -0.01125 -0.00397 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 0.00231 0.00226 0.00378 -0.01244 27 1PY 0.02030 0.09931 0.06455 0.20972 0.18788 28 1PZ 0.02820 -0.01709 0.16491 0.04846 -0.22154 29 8 C 1S -0.38444 0.24450 0.16195 -0.17564 -0.14987 30 1PX -0.00011 0.00231 0.00226 -0.00378 -0.01244 31 1PY -0.02030 0.09931 0.06455 -0.20972 0.18788 32 1PZ 0.02820 0.01709 -0.16491 0.04846 0.22154 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 H 1S 0.18025 0.10529 0.13744 0.11030 -0.13512 38 14 H 1S -0.18025 0.10529 0.13744 -0.11030 -0.13512 39 15 S 1S 0.00000 0.12753 0.02492 0.00000 0.39214 40 1PX 0.00000 0.01305 0.00152 0.00000 0.00862 41 1PY 0.00000 -0.20933 -0.00849 0.00000 -0.12857 42 1PZ 0.20750 0.00000 0.00000 0.20965 0.00000 43 1D 0 0.00000 0.03805 0.01826 0.00000 0.01745 44 1D+1 0.00214 0.00000 0.00000 0.00238 0.00000 45 1D-1 -0.03242 0.00000 0.00000 -0.02224 0.00000 46 1D+2 0.00000 -0.02521 0.00229 0.00000 -0.01069 47 1D-2 0.00000 -0.00433 -0.00103 0.00000 -0.00127 48 16 O 1S 0.00000 -0.21920 -0.04741 0.00000 -0.38942 49 1PX 0.00000 -0.02743 0.00463 0.00000 0.17097 50 1PY 0.00000 -0.03632 -0.00604 0.00000 -0.12414 51 1PZ 0.05624 0.00000 0.00000 0.08197 0.00000 52 17 O 1S 0.00000 -0.22682 -0.05463 0.00000 -0.38917 53 1PX 0.00000 0.03326 -0.00309 0.00000 -0.15429 54 1PY 0.00000 -0.03230 -0.00812 0.00000 -0.14501 55 1PZ 0.05625 0.00000 0.00000 0.08351 0.00000 56 18 H 1S -0.17932 0.10815 0.13125 -0.11147 -0.13536 57 19 H 1S 0.17932 0.10815 0.13125 0.11147 -0.13536 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 -0.06024 0.06740 -0.10724 2 1PX -0.00151 -0.00803 0.20063 0.18631 0.04036 3 1PY -0.20891 -0.16421 0.08733 -0.11188 0.14001 4 1PZ 0.02637 -0.08510 -0.13105 0.12345 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10556 47 1D-2 0.00000 0.09451 48 16 O 1S 0.00000 0.00000 1.87843 49 1PX 0.00000 0.00000 0.00000 1.45550 50 1PY 0.00000 0.00000 0.00000 0.00000 1.74979 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.83924 52 17 O 1S 0.00000 1.87854 53 1PX 0.00000 0.00000 1.50598 54 1PY 0.00000 0.00000 0.00000 1.70088 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.83961 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 0.77291 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 0.97278 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 0.97278 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 H 1S 0.77312 38 14 H 1S 0.77312 39 15 S 1S 1.21581 40 1PX 0.63895 41 1PY 0.65766 42 1PZ 0.67443 43 1D 0 0.03669 44 1D+1 0.05875 45 1D-1 0.07353 46 1D+2 0.10556 47 1D-2 0.09451 48 16 O 1S 1.87843 49 1PX 1.45550 50 1PY 1.74979 51 1PZ 1.83924 52 17 O 1S 1.87854 53 1PX 1.50598 54 1PY 1.70088 55 1PZ 1.83961 56 18 H 1S 0.77291 57 19 H 1S 0.77291 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 4.169532 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 4.169532 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796858 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796858 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.773122 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.773122 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555892 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.922953 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.925010 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772910 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 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772910 Mulliken charges: 1 1 C 0.042898 2 C 0.042898 3 C -0.169532 4 C -0.137210 5 C -0.137210 6 C -0.169532 7 C -0.796858 8 C -0.796858 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.226878 14 H 0.226878 15 S 2.444108 16 O -0.922953 17 O -0.925010 18 H 0.227090 19 H 0.227090 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 -0.012014 4 C 0.013934 5 C 0.013934 6 C -0.012014 7 C -0.342891 8 C -0.342891 15 S 2.444108 16 O -0.922953 17 O -0.925010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3171 Y= -4.9993 Z= 0.0000 Tot= 5.0093 N-N= 3.409838029953D+02 E-N=-6.098104138402D+02 KE=-3.445683924334D+01 Symmetry A' KE=-2.210987234023D+01 Symmetry A" KE=-1.234696690311D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177947 -1.008127 2 O -1.119292 -1.081360 3 O -1.044728 -0.846987 4 O -1.031744 -0.985556 5 O -0.998064 -1.003104 6 O -0.914549 -0.917570 7 O -0.892814 -0.861606 8 O -0.793050 -0.778413 9 O -0.760493 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585307 13 O -0.597408 -0.539530 14 O -0.593633 -0.529919 15 O -0.556136 -0.501879 16 O -0.548190 -0.540667 17 O -0.538973 -0.473413 18 O -0.533918 -0.487207 19 O -0.524230 -0.427022 20 O -0.521828 -0.403972 21 O -0.480341 -0.458479 22 O -0.476015 -0.442025 23 O -0.459237 -0.434162 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406554 -0.303955 28 O -0.372813 -0.395619 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285197 32 V 0.024056 -0.191624 33 V 0.076940 -0.243478 34 V 0.096720 -0.192264 35 V 0.107110 -0.157519 36 V 0.122376 -0.172549 37 V 0.133451 -0.123816 38 V 0.138861 -0.114674 39 V 0.145592 -0.223779 40 V 0.159402 -0.193611 41 V 0.162860 -0.175439 42 V 0.164781 -0.184142 43 V 0.169659 -0.269853 44 V 0.172231 -0.201027 45 V 0.177296 -0.211913 46 V 0.187953 -0.248218 47 V 0.197886 -0.259568 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 0.345300 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445683924334D+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 -0.000021014 -0.000011910 0.000078988 2 6 -0.000021014 0.000011911 0.000078988 3 6 -0.000005176 -0.000018844 -0.000021643 4 6 0.000016941 0.000008370 -0.000128304 5 6 0.000016941 -0.000008372 -0.000128304 6 6 -0.000005176 0.000018844 -0.000021643 7 6 -0.000007430 -0.000010210 0.000166744 8 6 -0.000007430 0.000010213 0.000166743 9 1 -0.000000413 -0.000001681 -0.000001870 10 1 0.000011917 -0.000003214 -0.000017477 11 1 0.000011917 0.000003214 -0.000017477 12 1 -0.000000413 0.000001681 -0.000001870 13 1 -0.000003184 0.000027280 0.000001033 14 1 -0.000003184 -0.000027280 0.000001034 15 16 0.000052503 0.000000001 0.000026200 16 8 0.000230767 0.000000000 -0.000165326 17 8 -0.000254454 -0.000000002 -0.000101413 18 1 -0.000006049 -0.000006283 0.000042800 19 1 -0.000006049 0.000006283 0.000042799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254454 RMS 0.000068853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242583 RMS 0.000079016 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 --- 0.97600 RFO step: Lambda=-4.22598556D-05 EMin= 7.03101381D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01029727 RMS(Int)= 0.00005664 Iteration 2 RMS(Cart)= 0.00007292 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 ClnCor: largest displacement from symmetrization is 2.16D-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 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 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 -0.00002 -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 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R15 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R16 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R18 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 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 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01412 A3 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01412 A6 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 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 -0.00001 -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 -0.00001 -0.00002 2.09765 A19 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A20 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A21 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A22 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A25 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A26 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A27 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A28 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A31 1.72035 -0.00002 0.00000 0.00030 0.00027 1.72062 A32 1.90825 0.00008 0.00000 0.00102 0.00102 1.90927 A33 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A34 1.90825 0.00008 0.00000 0.00102 0.00102 1.90927 A35 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A36 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13316 0.00010 0.00000 0.00504 0.00504 3.13820 D3 -3.13316 -0.00010 0.00000 -0.00504 -0.00504 -3.13820 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00197 0.00007 0.00000 0.00295 0.00295 0.00099 D6 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D7 3.13038 0.00018 0.00000 0.00848 0.00848 3.13886 D8 -0.00894 0.00008 0.00000 0.00405 0.00405 -0.00489 D9 2.18948 0.00004 0.00000 -0.00644 -0.00644 2.18304 D10 0.05980 -0.00010 0.00000 -0.00981 -0.00981 0.04998 D11 -2.06926 0.00003 0.00000 -0.00668 -0.00667 -2.07594 D12 -0.94326 -0.00007 0.00000 -0.01173 -0.01174 -0.95499 D13 -3.07295 -0.00021 0.00000 -0.01510 -0.01510 -3.08805 D14 1.08118 -0.00007 0.00000 -0.01197 -0.01197 1.06922 D15 0.00197 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D16 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D17 -3.13038 -0.00018 0.00000 -0.00848 -0.00848 -3.13886 D18 0.00894 -0.00008 0.00000 -0.00405 -0.00405 0.00489 D19 -2.18948 -0.00004 0.00000 0.00644 0.00644 -2.18304 D20 -0.05980 0.00010 0.00000 0.00981 0.00981 -0.04998 D21 2.06926 -0.00003 0.00000 0.00668 0.00667 2.07594 D22 0.94326 0.00007 0.00000 0.01173 0.01174 0.95499 D23 3.07295 0.00021 0.00000 0.01510 0.01510 3.08805 D24 -1.08118 0.00007 0.00000 0.01197 0.01197 -1.06922 D25 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D26 3.13867 0.00006 0.00000 0.00299 0.00299 -3.14153 D27 -3.14130 -0.00003 0.00000 -0.00146 -0.00146 3.14043 D28 -0.00066 -0.00003 0.00000 -0.00144 -0.00144 -0.00209 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D31 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D34 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14043 D35 -3.13867 -0.00006 0.00000 -0.00299 -0.00299 3.14153 D36 0.00066 0.00003 0.00000 0.00144 0.00144 0.00209 D37 -0.08286 0.00014 0.00000 0.01360 0.01360 -0.06926 D38 1.90788 0.00024 0.00000 0.01519 0.01519 1.92306 D39 -2.07547 0.00024 0.00000 0.01500 0.01501 -2.06046 D40 -2.20503 -0.00003 0.00000 0.01005 0.01005 -2.19498 D41 -0.21430 0.00007 0.00000 0.01164 0.01164 -0.20266 D42 2.08554 0.00007 0.00000 0.01145 0.01146 2.09700 D43 2.03797 -0.00003 0.00000 0.01031 0.01031 2.04828 D44 -2.25448 0.00007 0.00000 0.01190 0.01189 -2.24259 D45 0.04536 0.00007 0.00000 0.01171 0.01171 0.05707 D46 0.08286 -0.00014 0.00000 -0.01360 -0.01360 0.06926 D47 -1.90788 -0.00024 0.00000 -0.01519 -0.01519 -1.92306 D48 2.07547 -0.00024 0.00000 -0.01500 -0.01501 2.06046 D49 2.20503 0.00003 0.00000 -0.01005 -0.01005 2.19498 D50 0.21430 -0.00007 0.00000 -0.01164 -0.01164 0.20266 D51 -2.08554 -0.00007 0.00000 -0.01145 -0.01146 -2.09700 D52 -2.03797 0.00003 0.00000 -0.01031 -0.01031 -2.04828 D53 2.25448 -0.00007 0.00000 -0.01190 -0.01189 2.24259 D54 -0.04536 -0.00007 0.00000 -0.01171 -0.01171 -0.05707 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044103 0.001800 NO RMS Displacement 0.010297 0.001200 NO Predicted change in Energy=-2.123816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743922 -0.709648 -0.096732 2 6 0 -0.743931 0.709637 -0.096743 3 6 0 -1.946426 1.408997 -0.172633 4 6 0 -3.152643 0.697854 -0.249958 5 6 0 -3.152635 -0.697896 -0.249947 6 6 0 -1.946409 -1.409023 -0.172611 7 6 0 0.599640 -1.349041 -0.007361 8 6 0 0.599624 1.349048 -0.007383 9 1 0 -1.951741 2.497403 -0.174079 10 1 0 -4.094296 1.242458 -0.309447 11 1 0 -4.094280 -1.242512 -0.309428 12 1 0 -1.951711 -2.497429 -0.174040 13 1 0 0.660421 -2.060499 0.842235 14 1 0 0.660396 2.060520 0.842203 15 16 0 1.748892 0.000012 0.155059 16 8 0 2.303776 0.000026 1.490666 17 8 0 2.650894 0.000009 -0.975876 18 1 0 0.811317 1.974691 -0.899386 19 1 0 0.811341 -1.974696 -0.899355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419285 0.000000 3 C 2.437300 1.393147 0.000000 4 C 2.794007 2.413610 1.402378 0.000000 5 C 2.413610 2.794007 2.428974 1.395750 0.000000 6 C 1.393147 2.437300 2.818021 2.428974 1.402378 7 C 1.490627 2.459944 3.757199 4.281152 3.816072 8 C 2.459944 1.490627 2.552111 3.816072 4.281152 9 H 3.427825 2.158911 1.088420 2.164787 3.414357 10 H 3.883422 3.399130 2.158656 1.089423 2.157600 11 H 3.399130 3.883422 3.415039 2.157600 1.089423 12 H 2.158911 3.427825 3.906431 3.414357 2.164787 13 H 2.163016 3.244617 4.456794 4.831237 4.193917 14 H 3.244617 2.163016 2.872263 4.193917 4.831237 15 S 2.604062 2.604062 3.968375 4.967502 4.967502 16 O 3.508836 3.508836 4.776608 5.769684 5.769684 17 O 3.577888 3.577888 4.875019 5.890246 5.890246 18 H 3.204481 2.159489 2.907460 4.214860 4.824666 19 H 2.159489 3.204481 4.425243 4.824666 4.214860 6 7 8 9 10 6 C 0.000000 7 C 2.552111 0.000000 8 C 3.757199 2.698089 0.000000 9 H 3.906431 4.618709 2.802850 0.000000 10 H 3.415039 5.370303 4.704836 2.486715 0.000000 11 H 2.158656 4.704836 5.370303 4.312280 2.484970 12 H 1.088420 2.802850 4.618709 4.994833 4.312280 13 H 2.872263 1.109812 3.514336 5.350772 5.902815 14 H 4.456794 3.514336 1.109812 2.836716 4.960102 15 S 3.968375 1.779636 1.779636 4.476604 5.991851 16 O 4.776608 2.639725 2.639725 5.207466 6.761610 17 O 4.875019 2.639242 2.639242 5.297557 6.890965 18 H 4.425243 3.447856 1.109916 2.904098 4.994920 19 H 2.907460 1.109916 3.447856 5.306629 5.896044 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.960102 2.836716 0.000000 14 H 5.902815 5.350772 4.121020 0.000000 15 S 5.991851 4.476604 2.429545 2.429545 0.000000 16 O 6.761610 5.207466 2.714193 2.714193 1.446286 17 O 6.890965 5.297557 3.393112 3.393112 1.446590 18 H 5.896044 5.306629 4.397588 1.750222 2.426986 19 H 4.994920 2.904098 1.750222 4.397588 2.426986 16 17 18 19 16 O 0.000000 17 O 2.490847 0.000000 18 H 3.440798 2.699865 0.000000 19 H 3.440798 2.699865 3.949387 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 0.043778 -0.697510 0.709642 2 6 0 0.043778 -0.697510 -0.709642 3 6 0 0.043778 -1.902393 -1.409010 4 6 0 0.044986 -3.111090 -0.697875 5 6 0 0.044986 -3.111090 0.697875 6 6 0 0.043778 -1.902393 1.409010 7 6 0 0.039209 0.649009 1.349045 8 6 0 0.039209 0.649009 -1.349045 9 1 0 0.044878 -1.907782 -2.497416 10 1 0 0.045047 -4.054616 -1.242485 11 1 0 0.045047 -4.054616 1.242485 12 1 0 0.044878 -1.907782 2.497416 13 1 0 -0.804868 0.763173 2.060510 14 1 0 -0.804868 0.763173 -2.060510 15 16 0 -0.050518 1.806218 0.000000 16 8 0 -1.348526 2.444118 0.000000 17 8 0 1.134981 2.635202 0.000000 18 1 0 0.942769 0.804107 -1.974694 19 1 0 0.942769 0.804107 1.974694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272462 0.6761587 0.6003140 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 340.9720696861 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: "H:\Transition states lab\CHE_MIN_PRODUCT_pM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.000000 0.000000 -0.012745 Ang= -1.46 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=1.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101578469362 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.000014750 0.000007012 0.000132233 2 6 0.000014750 -0.000007010 0.000132233 3 6 0.000018873 0.000007742 -0.000283492 4 6 -0.000011537 0.000008380 0.000040754 5 6 -0.000011537 -0.000008380 0.000040754 6 6 0.000018873 -0.000007746 -0.000283492 7 6 -0.000012358 0.000030296 0.000072911 8 6 -0.000012357 -0.000030295 0.000072912 9 1 -0.000005035 0.000003171 0.000095268 10 1 0.000001154 -0.000000200 -0.000010861 11 1 0.000001154 0.000000200 -0.000010861 12 1 -0.000005035 -0.000003170 0.000095268 13 1 -0.000059129 0.000172519 0.000008425 14 1 -0.000059127 -0.000172519 0.000008428 15 16 -0.000012706 0.000000002 0.000201373 16 8 0.000125946 0.000000000 -0.000143573 17 8 -0.000125869 -0.000000002 -0.000136426 18 1 0.000059593 0.000173439 -0.000015928 19 1 0.000059595 -0.000173439 -0.000015926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283492 RMS 0.000091585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121932 RMS 0.000046023 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= -3.34D-05 DEPred=-2.12D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 5.0454D-01 2.0116D-01 Trust test= 1.57D+00 RLast= 6.71D-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 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 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 --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.44927583D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39828 -1.39828 Iteration 1 RMS(Cart)= 0.02390838 RMS(Int)= 0.00030390 Iteration 2 RMS(Cart)= 0.00037613 RMS(Int)= 0.00005845 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005845 ClnCor: largest displacement from symmetrization is 1.39D-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 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R14 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R16 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R17 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 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 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A5 2.01412 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 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 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A20 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A21 1.94500 -0.00002 -0.00291 0.00075 -0.00210 1.94290 A22 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96300 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.95787 0.00000 -0.00261 0.00050 -0.00204 1.95583 A25 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A26 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A27 1.94500 -0.00002 -0.00291 0.00075 -0.00210 1.94290 A28 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96300 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.95787 0.00000 -0.00261 0.00050 -0.00204 1.95583 A31 1.72062 0.00000 0.00038 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A33 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A34 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A35 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 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 3.13820 0.00002 0.00705 -0.00076 0.00629 -3.13870 D3 -3.13820 -0.00002 -0.00705 0.00076 -0.00629 3.13870 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D6 3.14042 0.00004 -0.00207 0.00505 0.00298 -3.13978 D7 3.13886 0.00001 0.01186 -0.00443 0.00743 -3.13689 D8 -0.00489 0.00006 0.00566 0.00421 0.00987 0.00498 D9 2.18304 -0.00004 -0.00901 -0.01377 -0.02281 2.16023 D10 0.04998 -0.00004 -0.01372 -0.01259 -0.02632 0.02366 D11 -2.07594 -0.00004 -0.00933 -0.01389 -0.02320 -2.09914 D12 -0.95499 -0.00007 -0.01641 -0.01297 -0.02940 -0.98440 D13 -3.08805 -0.00007 -0.02112 -0.01179 -0.03291 -3.12096 D14 1.06922 -0.00007 -0.01673 -0.01309 -0.02979 1.03942 D15 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D16 -3.14042 -0.00004 0.00207 -0.00505 -0.00298 3.13978 D17 -3.13886 -0.00001 -0.01186 0.00443 -0.00743 3.13689 D18 0.00489 -0.00006 -0.00566 -0.00421 -0.00987 -0.00498 D19 -2.18304 0.00004 0.00901 0.01377 0.02281 -2.16023 D20 -0.04998 0.00004 0.01372 0.01259 0.02632 -0.02366 D21 2.07594 0.00004 0.00933 0.01389 0.02320 2.09914 D22 0.95499 0.00007 0.01641 0.01297 0.02940 0.98440 D23 3.08805 0.00007 0.02112 0.01179 0.03291 3.12096 D24 -1.06922 0.00007 0.01673 0.01309 0.02979 -1.03942 D25 0.00099 -0.00002 0.00415 -0.00360 0.00055 0.00154 D26 -3.14153 -0.00002 0.00418 -0.00359 0.00058 -3.14095 D27 3.14043 0.00004 -0.00204 0.00501 0.00298 -3.13978 D28 -0.00209 0.00004 -0.00201 0.00502 0.00301 0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14066 0.00000 0.00003 0.00001 0.00004 3.14069 D31 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14069 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00099 0.00002 -0.00415 0.00360 -0.00055 -0.00154 D34 -3.14043 -0.00004 0.00204 -0.00501 -0.00298 3.13978 D35 3.14153 0.00002 -0.00418 0.00359 -0.00058 3.14095 D36 0.00209 -0.00004 0.00201 -0.00502 -0.00301 -0.00092 D37 -0.06926 0.00006 0.01902 0.01745 0.03647 -0.03279 D38 1.92306 0.00009 0.02124 0.01819 0.03940 1.96246 D39 -2.06046 0.00010 0.02099 0.01810 0.03911 -2.02135 D40 -2.19498 0.00005 0.01405 0.01881 0.03288 -2.16210 D41 -0.20266 0.00008 0.01627 0.01955 0.03581 -0.16685 D42 2.09700 0.00009 0.01602 0.01945 0.03552 2.13252 D43 2.04828 0.00005 0.01441 0.01891 0.03331 2.08158 D44 -2.24259 0.00008 0.01663 0.01965 0.03623 -2.20635 D45 0.05707 0.00009 0.01638 0.01956 0.03595 0.09302 D46 0.06926 -0.00006 -0.01902 -0.01745 -0.03647 0.03279 D47 -1.92306 -0.00009 -0.02124 -0.01819 -0.03940 -1.96246 D48 2.06046 -0.00010 -0.02099 -0.01810 -0.03911 2.02135 D49 2.19498 -0.00005 -0.01405 -0.01881 -0.03288 2.16210 D50 0.20266 -0.00008 -0.01627 -0.01955 -0.03581 0.16685 D51 -2.09700 -0.00009 -0.01602 -0.01945 -0.03552 -2.13252 D52 -2.04828 -0.00005 -0.01441 -0.01891 -0.03331 -2.08158 D53 2.24259 -0.00008 -0.01663 -0.01965 -0.03623 2.20635 D54 -0.05707 -0.00009 -0.01638 -0.01956 -0.03595 -0.09302 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098364 0.001800 NO RMS Displacement 0.023905 0.001200 NO Predicted change in Energy=-3.549355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745039 -0.709630 -0.083814 2 6 0 -0.745047 0.709620 -0.083825 3 6 0 -1.946622 1.408968 -0.173370 4 6 0 -3.151858 0.697866 -0.265055 5 6 0 -3.151849 -0.697908 -0.265044 6 6 0 -1.946605 -1.408994 -0.173348 7 6 0 0.597859 -1.349252 0.012353 8 6 0 0.597843 1.349259 0.012332 9 1 0 -1.952104 2.497383 -0.172084 10 1 0 -4.092701 1.242493 -0.335783 11 1 0 -4.092685 -1.242548 -0.335764 12 1 0 -1.952074 -2.497409 -0.172045 13 1 0 0.663317 -2.043341 0.875289 14 1 0 0.663292 2.043363 0.875257 15 16 0 1.751542 0.000012 0.135683 16 8 0 2.355707 0.000026 1.449578 17 8 0 2.610973 0.000008 -1.027928 18 1 0 0.802165 1.993453 -0.868640 19 1 0 0.802190 -1.993457 -0.868609 --------------------------------------------------------------------- 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 2.794042 2.413653 1.402379 0.000000 5 C 2.413653 2.794042 2.428972 1.395774 0.000000 6 C 1.393157 2.437269 2.817963 2.428972 1.402379 7 C 1.490550 2.460000 3.757214 4.281124 3.815955 8 C 2.460000 1.490550 2.551931 3.815955 4.281124 9 H 3.427788 2.158905 1.088429 2.164789 3.414368 10 H 3.883441 3.399150 2.158645 1.089406 2.157629 11 H 3.399150 3.883441 3.415040 2.157629 1.089406 12 H 2.158905 3.427788 3.906381 3.414368 2.164789 13 H 2.163822 3.237620 4.453078 4.834269 4.203099 14 H 3.237620 2.163822 2.883353 4.203099 4.834269 15 S 2.604743 2.604743 3.969520 4.968996 4.968996 16 O 3.531222 3.531222 4.809274 5.810354 5.810354 17 O 3.557774 3.557774 4.846350 5.854845 5.854845 18 H 3.211924 2.158247 2.894971 4.204422 4.820995 19 H 2.158247 3.211924 4.428975 4.820995 4.204422 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757214 2.698511 0.000000 9 H 3.906381 4.618758 2.802575 0.000000 10 H 3.415040 5.370260 4.704655 2.486704 0.000000 11 H 2.158645 4.704655 5.370260 4.312303 2.485040 12 H 1.088429 2.802575 4.618758 4.994791 4.312303 13 H 2.883353 1.109370 3.501245 5.343743 5.906192 14 H 4.453078 3.501245 1.109370 2.853656 4.972673 15 S 3.969520 1.779524 1.779524 4.477564 5.993431 16 O 4.809274 2.641248 2.641248 5.236776 6.805380 17 O 4.846350 2.637293 2.637293 5.271720 6.852888 18 H 4.428975 3.462884 1.110336 2.885331 4.980722 19 H 2.894971 1.110336 3.462884 5.314031 5.891963 11 12 13 14 15 11 H 0.000000 12 H 2.486704 0.000000 13 H 4.972673 2.853656 0.000000 14 H 5.906192 5.343743 4.086704 0.000000 15 S 5.993431 4.477564 2.430338 2.430338 0.000000 16 O 6.805380 5.236776 2.714653 2.714653 1.446144 17 O 6.852888 5.271720 3.404538 3.404538 1.446587 18 H 5.891963 5.314031 4.399577 1.750129 2.425653 19 H 4.980722 2.885331 1.750129 4.399577 2.425653 16 17 18 19 16 O 0.000000 17 O 2.490622 0.000000 18 H 3.429487 2.696476 0.000000 19 H 3.429487 2.696476 3.986911 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 0.016047 -0.698560 0.709625 2 6 0 0.016047 -0.698560 -0.709625 3 6 0 0.019535 -1.903457 -1.408981 4 6 0 0.024906 -3.112168 -0.697887 5 6 0 0.024906 -3.112168 0.697887 6 6 0 0.019535 -1.903457 1.408981 7 6 0 0.016047 0.647773 1.349255 8 6 0 0.016047 0.647773 -1.349255 9 1 0 0.017852 -1.908826 -2.497396 10 1 0 0.028250 -4.055656 -1.242520 11 1 0 0.028250 -4.055656 1.242520 12 1 0 0.017852 -1.908826 2.497396 13 1 0 -0.840004 0.774694 2.043352 14 1 0 -0.840004 0.774694 -2.043352 15 16 0 -0.024576 1.807327 0.000000 16 8 0 -1.291962 2.503794 0.000000 17 8 0 1.197449 2.581452 0.000000 18 1 0 0.909358 0.788654 -1.993455 19 1 0 0.909358 0.788654 1.993455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277507 0.6758371 0.6000042 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 340.9569541595 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: "H:\Transition states lab\CHE_MIN_PRODUCT_pM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000000 0.000000 0.007363 Ang= 0.84 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=2.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101622665079 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 0.000018972 0.000041826 0.000035261 2 6 0.000018973 -0.000041825 0.000035262 3 6 -0.000023271 0.000012112 0.000031053 4 6 0.000004444 -0.000007004 0.000081271 5 6 0.000004444 0.000007005 0.000081271 6 6 -0.000023271 -0.000012112 0.000031053 7 6 0.000025620 0.000005938 -0.000298305 8 6 0.000025620 -0.000005942 -0.000298305 9 1 0.000002946 -0.000000325 -0.000040433 10 1 -0.000004401 0.000000516 -0.000018086 11 1 -0.000004401 -0.000000517 -0.000018086 12 1 0.000002946 0.000000324 -0.000040433 13 1 -0.000103278 0.000168529 0.000152489 14 1 -0.000103276 -0.000168527 0.000152491 15 16 -0.000063455 0.000000000 -0.000000409 16 8 -0.000067245 0.000000000 0.000030180 17 8 0.000105641 0.000000000 -0.000084374 18 1 0.000091495 0.000215401 0.000084049 19 1 0.000091498 -0.000215399 0.000084052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298305 RMS 0.000092028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165652 RMS 0.000064845 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= -4.42D-05 DEPred=-3.55D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4633D-01 Trust test= 1.25D+00 RLast= 1.82D-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 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32993 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44109 0.45686 0.46113 0.46666 0.97561 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07829220D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47584 -0.79890 0.32307 Iteration 1 RMS(Cart)= 0.01272841 RMS(Int)= 0.00008491 Iteration 2 RMS(Cart)= 0.00010267 RMS(Int)= 0.00002577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002577 ClnCor: largest displacement from symmetrization is 2.87D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 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 2.65006 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 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R16 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 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 0.00010 2.01442 A3 2.17216 -0.00001 -0.00006 -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 0.00010 2.01442 A6 2.17216 -0.00001 -0.00006 -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 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -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 1.95177 -0.00012 0.00021 -0.00181 -0.00157 1.95020 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A22 1.96300 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95667 A25 1.95177 -0.00012 0.00021 -0.00181 -0.00157 1.95020 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A28 1.96300 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95667 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A33 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90681 A34 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A35 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90681 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 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D3 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00290 D6 -3.13978 0.00000 0.00190 -0.00237 -0.00047 -3.14025 D7 -3.13689 -0.00009 0.00080 -0.00014 0.00066 -3.13623 D8 0.00498 -0.00008 0.00339 -0.00457 -0.00118 0.00380 D9 2.16023 -0.00013 -0.00877 -0.00794 -0.01672 2.14351 D10 0.02366 0.00002 -0.00935 -0.00541 -0.01477 0.00890 D11 -2.09914 -0.00012 -0.00888 -0.00783 -0.01670 -2.11584 D12 -0.98440 -0.00006 -0.01020 -0.00583 -0.01604 -1.00044 D13 -3.12096 0.00009 -0.01078 -0.00330 -0.01408 -3.13505 D14 1.03942 -0.00005 -0.01031 -0.00572 -0.01602 1.02340 D15 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00290 D16 3.13978 0.00000 -0.00190 0.00237 0.00047 3.14025 D17 3.13689 0.00009 -0.00080 0.00014 -0.00066 3.13623 D18 -0.00498 0.00008 -0.00339 0.00457 0.00118 -0.00380 D19 -2.16023 0.00013 0.00877 0.00794 0.01672 -2.14351 D20 -0.02366 -0.00002 0.00935 0.00541 0.01477 -0.00890 D21 2.09914 0.00012 0.00888 0.00783 0.01670 2.11584 D22 0.98440 0.00006 0.01020 0.00583 0.01604 1.00044 D23 3.12096 -0.00009 0.01078 0.00330 0.01408 3.13505 D24 -1.03942 0.00005 0.01031 0.00572 0.01602 -1.02340 D25 0.00154 -0.00001 -0.00070 0.00207 0.00137 0.00291 D26 -3.14095 0.00000 -0.00069 0.00304 0.00235 -3.13860 D27 -3.13978 0.00000 0.00189 -0.00235 -0.00046 -3.14024 D28 0.00092 0.00001 0.00190 -0.00138 0.00051 0.00143 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 -0.00207 -0.00137 -0.00291 D34 3.13978 0.00000 -0.00189 0.00235 0.00046 3.14024 D35 3.14095 0.00000 0.00069 -0.00304 -0.00235 3.13860 D36 -0.00092 -0.00001 -0.00190 0.00138 -0.00051 -0.00143 D37 -0.03279 -0.00003 0.01296 0.00750 0.02046 -0.01233 D38 1.96246 -0.00014 0.01384 0.00610 0.01993 1.98239 D39 -2.02135 -0.00013 0.01376 0.00610 0.01988 -2.00147 D40 -2.16210 0.00017 0.01240 0.01045 0.02285 -2.13925 D41 -0.16685 0.00005 0.01328 0.00905 0.02233 -0.14453 D42 2.13252 0.00006 0.01320 0.00905 0.02227 2.15479 D43 2.08158 0.00016 0.01252 0.01035 0.02286 2.10444 D44 -2.20635 0.00004 0.01340 0.00895 0.02233 -2.18402 D45 0.09302 0.00005 0.01332 0.00895 0.02228 0.11530 D46 0.03279 0.00003 -0.01296 -0.00750 -0.02046 0.01233 D47 -1.96246 0.00014 -0.01384 -0.00610 -0.01993 -1.98239 D48 2.02135 0.00013 -0.01376 -0.00610 -0.01988 2.00147 D49 2.16210 -0.00017 -0.01240 -0.01045 -0.02285 2.13925 D50 0.16685 -0.00005 -0.01328 -0.00905 -0.02233 0.14453 D51 -2.13252 -0.00006 -0.01320 -0.00905 -0.02227 -2.15479 D52 -2.08158 -0.00016 -0.01252 -0.01035 -0.02286 -2.10444 D53 2.20635 -0.00004 -0.01340 -0.00895 -0.02233 2.18402 D54 -0.09302 -0.00005 -0.01332 -0.00895 -0.02228 -0.11530 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050264 0.001800 NO RMS Displacement 0.012728 0.001200 NO Predicted change in Energy=-9.681727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745310 -0.709623 -0.080374 2 6 0 -0.745318 0.709613 -0.080386 3 6 0 -1.946619 1.408953 -0.173925 4 6 0 -3.151387 0.697861 -0.271279 5 6 0 -3.151378 -0.697903 -0.271268 6 6 0 -1.946601 -1.408979 -0.173902 7 6 0 0.597130 -1.349386 0.021123 8 6 0 0.597114 1.349394 0.021101 9 1 0 -1.952082 2.497366 -0.173097 10 1 0 -4.091815 1.242478 -0.347355 11 1 0 -4.091800 -1.242533 -0.347336 12 1 0 -1.952052 -2.497393 -0.173058 13 1 0 0.662882 -2.030061 0.894555 14 1 0 0.662858 2.030084 0.894524 15 16 0 1.752630 0.000012 0.123789 16 8 0 2.379293 0.000026 1.427047 17 8 0 2.591910 0.000008 -1.054527 18 1 0 0.799414 2.007526 -0.850240 19 1 0 0.799438 -2.007530 -0.850209 --------------------------------------------------------------------- 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 2.817931 2.428943 1.402354 7 C 1.490551 2.460071 3.757277 4.281133 3.815919 8 C 2.460071 1.490551 2.551893 3.815919 4.281133 9 H 3.427781 2.158920 1.088428 2.164761 3.414337 10 H 3.883436 3.399155 2.158624 1.089404 2.157612 11 H 3.399155 3.883436 3.415003 2.157612 1.089404 12 H 2.158920 3.427781 3.906349 3.414337 2.164761 13 H 2.162649 3.230999 4.447242 4.832120 4.205042 14 H 3.230999 2.162649 2.887343 4.205042 4.832120 15 S 2.604797 2.604797 3.969658 4.969150 4.969150 16 O 3.541054 3.541054 4.823038 5.827495 5.827495 17 O 3.548180 3.548180 4.833097 5.838316 5.838316 18 H 3.218970 2.159502 2.890741 4.202290 4.823206 19 H 2.159502 3.218970 4.435148 4.823206 4.202290 6 7 8 9 10 6 C 0.000000 7 C 2.551893 0.000000 8 C 3.757277 2.698780 0.000000 9 H 3.906349 4.618843 2.802491 0.000000 10 H 3.415003 5.370264 4.704598 2.486678 0.000000 11 H 2.158624 4.704598 5.370264 4.312261 2.485010 12 H 1.088428 2.802491 4.618843 4.994759 4.312261 13 H 2.887343 1.109291 3.491127 5.336246 5.904151 14 H 4.447242 3.491127 1.109291 2.862879 4.976896 15 S 3.969658 1.779493 1.779493 4.477702 5.993599 16 O 4.823038 2.640765 2.640765 5.249569 6.824033 17 O 4.833097 2.637618 2.637618 5.259428 6.834910 18 H 4.435148 3.474054 1.110540 2.875621 4.976174 19 H 2.890741 1.110540 3.474054 5.321976 5.894045 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 H 4.976896 2.862879 0.000000 14 H 5.904151 5.336246 4.060145 0.000000 15 S 5.993599 4.477702 2.429574 2.429574 0.000000 16 O 6.824033 5.249569 2.711248 2.711248 1.446094 17 O 6.834910 5.259428 3.411927 3.411927 1.446658 18 H 5.894045 5.321976 4.400576 1.750245 2.426411 19 H 4.976174 2.875621 1.750245 4.400576 2.426411 16 17 18 19 16 O 0.000000 17 O 2.490666 0.000000 18 H 3.422297 2.699057 0.000000 19 H 3.422297 2.699057 4.015056 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 0.000863 -0.698726 0.709618 2 6 0 0.000863 -0.698726 -0.709618 3 6 0 -0.002671 -1.903652 -1.408966 4 6 0 -0.002671 -3.112353 -0.697882 5 6 0 -0.002671 -3.112353 0.697882 6 6 0 -0.002671 -1.903652 1.408966 7 6 0 0.007834 0.647523 1.349390 8 6 0 0.007834 0.647523 -1.349390 9 1 0 -0.003944 -1.909024 -2.497380 10 1 0 -0.002597 -4.055849 -1.242505 11 1 0 -0.002597 -4.055849 1.242505 12 1 0 -0.003944 -1.909024 2.497380 13 1 0 -0.857460 0.783412 2.030073 14 1 0 -0.857460 0.783412 -2.030073 15 16 0 -0.001434 1.807547 0.000000 16 8 0 -1.249980 2.537150 0.000000 17 8 0 1.240657 2.549187 0.000000 18 1 0 0.892634 0.778984 -2.007528 19 1 0 0.892634 0.778984 2.007528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277332 0.6758073 0.5999653 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 340.9542491923 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: "H:\Transition states lab\CHE_MIN_PRODUCT_pM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 0.006261 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=1.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101637635615 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 0.000017772 0.000039703 0.000089692 2 6 0.000017772 -0.000039702 0.000089693 3 6 0.000004670 0.000015731 -0.000114996 4 6 -0.000005689 0.000005558 0.000068245 5 6 -0.000005689 -0.000005557 0.000068245 6 6 0.000004671 -0.000015732 -0.000114995 7 6 0.000029787 -0.000020503 -0.000406263 8 6 0.000029787 0.000020497 -0.000406263 9 1 0.000002127 0.000000823 -0.000002133 10 1 -0.000010692 0.000002508 0.000027051 11 1 -0.000010691 -0.000002508 0.000027051 12 1 0.000002127 -0.000000823 -0.000002133 13 1 -0.000050231 0.000040170 0.000192105 14 1 -0.000050231 -0.000040168 0.000192105 15 16 -0.000036481 -0.000000002 -0.000249155 16 8 -0.000037259 0.000000001 0.000159227 17 8 0.000058731 0.000000001 0.000041937 18 1 0.000019760 0.000051730 0.000170292 19 1 0.000019760 -0.000051727 0.000170293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406263 RMS 0.000105324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127354 RMS 0.000056270 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= -1.50D-05 DEPred=-9.68D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2183D-01 Trust test= 1.55D+00 RLast= 1.07D-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 0.05872 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 --- 0.44112 0.45685 0.46113 0.46665 0.97519 Eigenvalues --- 0.97794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.39044083D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77578 -0.68686 -0.69073 0.60180 Iteration 1 RMS(Cart)= 0.00747342 RMS(Int)= 0.00003546 Iteration 2 RMS(Cart)= 0.00003992 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001142 ClnCor: largest displacement from symmetrization is 2.93D-08 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 0.00001 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00001 -0.00001 2.81673 R6 2.65006 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 2.65006 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 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R16 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73290 R20 2.73379 0.00000 0.00015 -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 -0.00003 -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 -0.00003 -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 1.95020 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A22 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.95667 0.00005 0.00159 0.00028 0.00186 1.95854 A25 1.95020 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A28 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.95667 0.00005 0.00159 0.00028 0.00186 1.95854 A31 1.72140 0.00002 0.00010 0.00003 0.00019 1.72159 A32 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A33 1.90681 0.00006 0.00071 0.00062 0.00132 1.90812 A34 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A35 1.90681 0.00006 0.00071 0.00062 0.00132 1.90812 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13935 -0.00005 -0.00298 0.00078 -0.00221 -3.14155 D3 3.13935 0.00005 0.00298 -0.00078 0.00221 3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00290 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D6 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D7 -3.13623 -0.00011 -0.00393 -0.00059 -0.00452 -3.14075 D8 0.00380 -0.00004 -0.00248 -0.00015 -0.00262 0.00117 D9 2.14351 -0.00009 -0.01112 -0.00173 -0.01284 2.13067 D10 0.00890 0.00002 -0.00789 -0.00126 -0.00915 -0.00026 D11 -2.11584 -0.00009 -0.01100 -0.00170 -0.01271 -2.12855 D12 -1.00044 -0.00004 -0.00800 -0.00254 -0.01053 -1.01096 D13 -3.13505 0.00007 -0.00476 -0.00208 -0.00684 3.14130 D14 1.02340 -0.00003 -0.00788 -0.00251 -0.01040 1.01300 D15 -0.00290 0.00005 0.00067 0.00144 0.00211 -0.00080 D16 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D17 3.13623 0.00011 0.00393 0.00059 0.00452 3.14075 D18 -0.00380 0.00004 0.00248 0.00015 0.00262 -0.00117 D19 -2.14351 0.00009 0.01112 0.00173 0.01284 -2.13067 D20 -0.00890 -0.00002 0.00789 0.00126 0.00915 0.00026 D21 2.11584 0.00009 0.01100 0.00170 0.01271 2.12855 D22 1.00044 0.00004 0.00800 0.00254 0.01053 1.01096 D23 3.13505 -0.00007 0.00476 0.00208 0.00684 -3.14130 D24 -1.02340 0.00003 0.00788 0.00251 0.01040 -1.01300 D25 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D26 -3.13860 -0.00006 0.00008 -0.00217 -0.00209 -3.14069 D27 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D28 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00123 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 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D34 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D35 3.13860 0.00006 -0.00008 0.00217 0.00209 3.14069 D36 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00123 D37 -0.01233 -0.00002 0.01093 0.00175 0.01268 0.00035 D38 1.98239 -0.00013 0.00983 0.00083 0.01066 1.99306 D39 -2.00147 -0.00012 0.00986 0.00086 0.01072 -1.99076 D40 -2.13925 0.00012 0.01461 0.00219 0.01680 -2.12245 D41 -0.14453 0.00002 0.01350 0.00127 0.01478 -0.12975 D42 2.15479 0.00002 0.01354 0.00130 0.01483 2.16962 D43 2.10444 0.00011 0.01449 0.00213 0.01663 2.12107 D44 -2.18402 0.00001 0.01339 0.00121 0.01461 -2.16941 D45 0.11530 0.00001 0.01343 0.00124 0.01467 0.12996 D46 0.01233 0.00002 -0.01093 -0.00175 -0.01268 -0.00035 D47 -1.98239 0.00013 -0.00983 -0.00083 -0.01066 -1.99306 D48 2.00147 0.00012 -0.00986 -0.00086 -0.01072 1.99076 D49 2.13925 -0.00012 -0.01461 -0.00219 -0.01680 2.12245 D50 0.14453 -0.00002 -0.01350 -0.00127 -0.01478 0.12975 D51 -2.15479 -0.00002 -0.01354 -0.00130 -0.01483 -2.16962 D52 -2.10444 -0.00011 -0.01449 -0.00213 -0.01663 -2.12107 D53 2.18402 -0.00001 -0.01339 -0.00121 -0.01461 2.16941 D54 -0.11530 -0.00001 -0.01343 -0.00124 -0.01467 -0.12996 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026101 0.001800 NO RMS Displacement 0.007473 0.001200 NO Predicted change in Energy=-4.484625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745156 -0.709609 -0.081599 2 6 0 -0.745165 0.709599 -0.081610 3 6 0 -1.946341 1.408953 -0.177004 4 6 0 -3.151165 0.697869 -0.273653 5 6 0 -3.151157 -0.697911 -0.273642 6 6 0 -1.946323 -1.408979 -0.176982 7 6 0 0.596831 -1.349497 0.024925 8 6 0 0.596815 1.349505 0.024904 9 1 0 -1.951765 2.497366 -0.176378 10 1 0 -4.091656 1.242478 -0.349200 11 1 0 -4.091641 -1.242533 -0.349181 12 1 0 -1.951735 -2.497392 -0.176339 13 1 0 0.660928 -2.019715 0.906978 14 1 0 0.660903 2.019737 0.906946 15 16 0 1.753159 0.000012 0.116257 16 8 0 2.389484 0.000026 1.414932 17 8 0 2.583549 0.000007 -1.068339 18 1 0 0.799358 2.018191 -0.837931 19 1 0 0.799383 -2.018194 -0.837900 --------------------------------------------------------------------- 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 1.395781 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757332 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 3.414352 10 H 3.883467 3.399201 2.158644 1.089417 2.157629 11 H 3.399201 3.883467 3.415016 2.157629 1.089417 12 H 2.158929 3.427766 3.906348 3.414352 2.164766 13 H 2.161188 3.225455 4.441692 4.828168 4.203929 14 H 3.225455 2.161188 2.888897 4.203929 4.828168 15 S 2.604666 2.604666 3.969560 4.969047 4.969047 16 O 3.545301 3.545301 4.828945 5.834133 5.834133 17 O 3.543655 3.543655 4.826956 5.831422 5.831422 18 H 3.224664 2.161015 2.889093 4.203367 4.827236 19 H 2.161015 3.224664 4.440846 4.827236 4.203367 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757332 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 H 2.888897 1.109648 3.483361 5.329526 5.899741 14 H 4.441692 3.483361 1.109648 2.868406 4.976832 15 S 3.969560 1.779496 1.779496 4.477597 5.993516 16 O 4.828945 2.639495 2.639495 5.255038 6.830888 17 O 4.826956 2.638833 2.638833 5.253710 6.827830 18 H 4.440846 3.482364 1.110248 2.869833 4.976204 19 H 2.889093 1.110248 3.482364 5.328856 5.898565 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.976832 2.868406 0.000000 14 H 5.899741 5.329526 4.039452 0.000000 15 S 5.993516 4.477597 2.428478 2.428478 0.000000 16 O 6.830888 5.255038 2.706525 2.706525 1.446191 17 O 6.827830 5.253710 3.417255 3.417255 1.446657 18 H 5.898565 5.328856 4.400972 1.750363 2.427603 19 H 4.976204 2.869833 1.750363 4.400972 2.427603 16 17 18 19 16 O 0.000000 17 O 2.490843 0.000000 18 H 3.417145 2.703607 0.000000 19 H 3.417145 2.703607 4.036384 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 -0.000787 -0.698652 0.709604 2 6 0 -0.000787 -0.698652 -0.709604 3 6 0 -0.001082 -1.903605 -1.408966 4 6 0 -0.000406 -3.112305 -0.697890 5 6 0 -0.000406 -3.112305 0.697890 6 6 0 -0.001082 -1.903605 1.408966 7 6 0 -0.000406 0.647552 1.349501 8 6 0 -0.000406 0.647552 -1.349501 9 1 0 -0.002145 -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 -0.002145 -1.908956 2.497379 13 1 0 -0.874578 0.781484 2.019726 14 1 0 -0.874578 0.781484 -2.019726 15 16 0 0.000363 1.807490 0.000000 16 8 0 -1.243682 2.544931 0.000000 17 8 0 1.247158 2.541192 0.000000 18 1 0 0.875784 0.780945 -2.018192 19 1 0 0.875784 0.780945 2.018192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275505 0.6758378 0.5999867 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 340.9540723193 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: "H:\Transition states lab\CHE_MIN_PRODUCT_pM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000263 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=3.10D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101644662304 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 -0.000000971 0.000014451 0.000029208 2 6 -0.000000971 -0.000014450 0.000029208 3 6 -0.000006079 0.000002984 0.000014737 4 6 0.000002221 0.000003707 -0.000005378 5 6 0.000002221 -0.000003708 -0.000005377 6 6 -0.000006079 -0.000002984 0.000014737 7 6 0.000016083 -0.000012780 -0.000217816 8 6 0.000016083 0.000012777 -0.000217817 9 1 0.000003604 0.000000575 -0.000030547 10 1 -0.000002414 -0.000000401 0.000013113 11 1 -0.000002414 0.000000401 0.000013113 12 1 0.000003604 -0.000000575 -0.000030547 13 1 0.000013164 -0.000027418 0.000092268 14 1 0.000013163 0.000027420 0.000092267 15 16 0.000017143 -0.000000002 -0.000292433 16 8 0.000048228 0.000000002 0.000174369 17 8 -0.000057914 0.000000001 0.000131874 18 1 -0.000029336 -0.000037926 0.000097511 19 1 -0.000029336 0.000037927 0.000097510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292433 RMS 0.000070401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177803 RMS 0.000030925 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= -7.03D-06 DEPred=-4.48D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 8.4853D-01 2.1466D-01 Trust test= 1.57D+00 RLast= 7.16D-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 0.27388 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33634 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.12233240D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48322 -0.71771 0.09027 0.42629 -0.28207 Iteration 1 RMS(Cart)= 0.00077592 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000431 ClnCor: largest displacement from symmetrization is 7.68D-09 for atom 5. 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 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R16 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R19 2.73290 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73379 -0.00014 -0.00006 -0.00016 -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 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A22 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A25 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A28 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00044 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 -0.00058 -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 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D9 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D10 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D11 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D12 -1.01096 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D13 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D14 1.01300 -0.00002 -0.00034 -0.00052 -0.00087 1.01214 D15 -0.00080 0.00001 0.00058 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 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D19 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D20 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D21 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D22 1.01096 0.00002 0.00040 0.00051 0.00091 1.01187 D23 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D24 -1.01300 0.00002 0.00034 0.00052 0.00087 -1.01214 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 0.00123 -0.00001 -0.00106 -0.00008 -0.00113 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 -0.00123 0.00001 0.00106 0.00008 0.00113 -0.00010 D37 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D38 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D39 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D40 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D41 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D42 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D43 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D44 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D45 0.12996 0.00000 -0.00002 0.00011 0.00009 0.13006 D46 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D47 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D48 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D49 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D50 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D51 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D52 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D53 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D54 -0.12996 0.00000 0.00002 -0.00011 -0.00009 -0.13006 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002866 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-3.223173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745107 -0.709599 -0.082204 2 6 0 -0.745116 0.709589 -0.082216 3 6 0 -1.946304 1.408954 -0.177486 4 6 0 -3.151213 0.697872 -0.273065 5 6 0 -3.151204 -0.697914 -0.273054 6 6 0 -1.946287 -1.408980 -0.177463 7 6 0 0.596881 -1.349501 0.024307 8 6 0 0.596865 1.349509 0.024286 9 1 0 -1.951630 2.497368 -0.177894 10 1 0 -4.091780 1.242473 -0.347758 11 1 0 -4.091765 -1.242528 -0.347739 12 1 0 -1.951599 -2.497395 -0.177855 13 1 0 0.660785 -2.018952 0.907278 14 1 0 0.660760 2.018974 0.907247 15 16 0 1.753195 0.000012 0.116026 16 8 0 2.388124 0.000026 1.415554 17 8 0 2.584791 0.000007 -1.067582 18 1 0 0.799443 2.018910 -0.837614 19 1 0 0.799468 -2.018914 -0.837583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 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 3.427753 3.906352 3.414362 2.164774 13 H 2.161022 3.224994 4.441189 4.827595 4.203521 14 H 3.224994 2.161022 2.888868 4.203521 4.827595 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544571 3.544571 4.828056 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 3.225065 2.161160 2.889108 4.203753 4.827782 19 H 2.161160 3.225065 4.441314 4.827782 4.203753 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329114 5.899058 14 H 4.441189 3.482856 1.109904 2.868968 4.976408 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254451 6.829502 17 O 4.827860 2.639163 2.639163 5.254281 6.829237 18 H 4.441314 3.482834 1.109959 2.869243 4.976633 19 H 2.889108 1.109959 3.482834 5.329215 5.899227 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899058 5.329114 4.037926 0.000000 15 S 5.993542 4.477601 2.428097 2.428097 0.000000 16 O 6.829502 5.254451 2.705238 2.705238 1.446343 17 O 6.829237 5.254281 3.417319 3.417319 1.446541 18 H 5.899227 5.329215 4.400933 1.750364 2.427967 19 H 4.976633 2.869243 1.750364 4.400933 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417099 2.704870 0.000000 19 H 3.417099 2.704870 4.037824 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 -0.000008 -0.698654 0.709594 2 6 0 -0.000008 -0.698654 -0.709594 3 6 0 -0.000033 -1.903610 -1.408967 4 6 0 -0.000033 -3.112308 -0.697893 5 6 0 -0.000033 -3.112308 0.697893 6 6 0 -0.000033 -1.903610 1.408967 7 6 0 -0.000055 0.647551 1.349505 8 6 0 -0.000055 0.647551 -1.349505 9 1 0 -0.000054 -1.908944 -2.497382 10 1 0 0.000041 -4.055833 -1.242500 11 1 0 0.000041 -4.055833 1.242500 12 1 0 -0.000054 -1.908944 2.497382 13 1 0 -0.875202 0.781076 2.018963 14 1 0 -0.875202 0.781076 -2.018963 15 16 0 -0.000053 1.807506 0.000000 16 8 0 -1.245301 2.543214 0.000000 17 8 0 1.245612 2.542896 0.000000 18 1 0 0.875161 0.781339 -2.018912 19 1 0 0.875161 0.781339 2.018912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 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 340.9535920862 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: "H:\Transition states lab\CHE_MIN_PRODUCT_pM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000204 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) = -0.101645179057 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 0.000001266 -0.000000208 -0.000001916 2 6 0.000001266 0.000000208 -0.000001916 3 6 -0.000004734 0.000000201 0.000000157 4 6 0.000003456 0.000004601 -0.000005031 5 6 0.000003456 -0.000004602 -0.000005031 6 6 -0.000004734 -0.000000201 0.000000157 7 6 0.000000628 0.000001470 -0.000010095 8 6 0.000000628 -0.000001470 -0.000010095 9 1 0.000000348 -0.000000336 -0.000000812 10 1 0.000000244 -0.000000497 0.000003366 11 1 0.000000244 0.000000497 0.000003366 12 1 0.000000348 0.000000336 -0.000000812 13 1 0.000008146 -0.000006224 0.000009737 14 1 0.000008146 0.000006225 0.000009737 15 16 0.000007363 -0.000000001 -0.000146803 16 8 0.000031598 0.000000001 0.000070737 17 8 -0.000039855 0.000000000 0.000071168 18 1 -0.000008906 -0.000005544 0.000007043 19 1 -0.000008906 0.000005544 0.000007043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146803 RMS 0.000024916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081144 RMS 0.000011103 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= -5.17D-07 DEPred=-3.22D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.89D-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 0.03838 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 0.27388 0.27463 0.30561 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 --- 0.44111 0.45689 0.46113 0.46656 0.92308 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62914266D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18751 -0.20162 -0.00441 0.03177 -0.01324 Iteration 1 RMS(Cart)= 0.00008308 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 1.64D-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 -0.00001 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 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R15 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R16 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R18 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 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 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94739 0.00000 0.00000 -0.00004 -0.00004 1.94735 A22 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A25 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94739 0.00000 0.00000 -0.00004 -0.00004 1.94735 A28 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 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 3.14155 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 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D10 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D11 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D12 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D13 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D14 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D15 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D16 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 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 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D20 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D21 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D22 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01196 D23 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D24 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 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 3.14155 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 -3.14155 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 -0.00013 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 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D41 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D42 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D43 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D44 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D45 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D46 -0.00003 0.00000 0.00013 -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 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D50 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D51 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D52 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D53 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D54 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.426073D-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) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 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) 111.5692 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5769 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2587 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5692 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5769 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2587 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 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) 122.0207 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0121 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.976 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -179.9981 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9912 -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(1,2,8,14) -122.0207 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0121 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.976 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 179.9981 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0056 -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) -180.0056 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1163 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5641 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4295 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3176 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5701 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.2954 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 7.4517 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1163 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5641 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4295 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3176 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5701 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.2954 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -7.4517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745107 -0.709599 -0.082204 2 6 0 -0.745116 0.709589 -0.082216 3 6 0 -1.946304 1.408954 -0.177486 4 6 0 -3.151213 0.697872 -0.273065 5 6 0 -3.151204 -0.697914 -0.273054 6 6 0 -1.946287 -1.408980 -0.177463 7 6 0 0.596881 -1.349501 0.024307 8 6 0 0.596865 1.349509 0.024286 9 1 0 -1.951630 2.497368 -0.177894 10 1 0 -4.091780 1.242473 -0.347758 11 1 0 -4.091765 -1.242528 -0.347739 12 1 0 -1.951599 -2.497395 -0.177855 13 1 0 0.660785 -2.018952 0.907278 14 1 0 0.660760 2.018974 0.907247 15 16 0 1.753195 0.000012 0.116026 16 8 0 2.388124 0.000026 1.415554 17 8 0 2.584791 0.000007 -1.067582 18 1 0 0.799443 2.018910 -0.837614 19 1 0 0.799468 -2.018914 -0.837583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 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 3.427753 3.906352 3.414362 2.164774 13 H 2.161022 3.224994 4.441189 4.827595 4.203521 14 H 3.224994 2.161022 2.888868 4.203521 4.827595 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544571 3.544571 4.828056 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 3.225065 2.161160 2.889108 4.203753 4.827782 19 H 2.161160 3.225065 4.441314 4.827782 4.203753 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329114 5.899058 14 H 4.441189 3.482856 1.109904 2.868968 4.976408 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254451 6.829502 17 O 4.827860 2.639163 2.639163 5.254281 6.829237 18 H 4.441314 3.482834 1.109959 2.869243 4.976633 19 H 2.889108 1.109959 3.482834 5.329215 5.899227 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899058 5.329114 4.037926 0.000000 15 S 5.993542 4.477601 2.428097 2.428097 0.000000 16 O 6.829502 5.254451 2.705238 2.705238 1.446343 17 O 6.829237 5.254281 3.417319 3.417319 1.446541 18 H 5.899227 5.329215 4.400933 1.750364 2.427967 19 H 4.976633 2.869243 1.750364 4.400933 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417099 2.704870 0.000000 19 H 3.417099 2.704870 4.037824 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 -0.000008 -0.698654 0.709594 2 6 0 -0.000008 -0.698654 -0.709594 3 6 0 -0.000033 -1.903610 -1.408967 4 6 0 -0.000033 -3.112308 -0.697893 5 6 0 -0.000033 -3.112308 0.697893 6 6 0 -0.000033 -1.903610 1.408967 7 6 0 -0.000055 0.647551 1.349505 8 6 0 -0.000055 0.647551 -1.349505 9 1 0 -0.000054 -1.908944 -2.497382 10 1 0 0.000041 -4.055833 -1.242500 11 1 0 0.000041 -4.055833 1.242500 12 1 0 -0.000054 -1.908944 2.497382 13 1 0 -0.875202 0.781076 2.018963 14 1 0 -0.875202 0.781076 -2.018963 15 16 0 -0.000053 1.807506 0.000000 16 8 0 -1.245301 2.543214 0.000000 17 8 0 1.245612 2.542896 0.000000 18 1 0 0.875161 0.781339 -2.018912 19 1 0 0.875161 0.781339 2.018912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 ********************************************************************** 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 0.00061 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 0.00130 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 0.00130 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 0.00061 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 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 38 14 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 39 15 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 40 1PX -0.00023 0.00021 -0.45512 0.00156 0.00000 41 1PY 0.05321 -0.13033 0.00089 0.25446 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12056 43 1D 0 -0.03540 0.02018 -0.00011 -0.03500 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.01982 46 1D+2 0.02598 -0.02276 0.00009 0.03742 0.00000 47 1D-2 -0.00008 0.00006 -0.09997 0.00032 0.00000 48 16 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 49 1PX 0.20528 -0.09359 0.15686 0.09912 0.00000 50 1PY -0.12048 0.03563 -0.13606 -0.01033 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02789 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 53 1PX -0.20512 0.09343 0.15655 -0.10016 0.00000 54 1PY -0.12026 0.03547 0.13609 -0.01123 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02788 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 57 19 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 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 0.00000 0.00000 -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 0.00000 0.00000 -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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00002 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 0.00002 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 H 1S 0.17969 0.10675 0.13436 0.11077 -0.13515 38 14 H 1S -0.17969 0.10675 0.13436 -0.11077 -0.13515 39 15 S 1S 0.00000 0.12757 0.02473 0.00000 0.39206 40 1PX 0.00000 -0.00009 -0.00001 0.00000 -0.00002 41 1PY 0.00000 -0.20992 -0.00847 0.00000 -0.12891 42 1PZ 0.20758 0.00000 0.00000 0.21007 0.00000 43 1D 0 0.00000 0.03815 0.01825 0.00000 0.01747 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0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77289 38 14 H 1S 0.00000 0.00000 0.77289 39 15 S 1S 0.00000 0.00000 0.00000 1.21566 40 1PX 0.00000 0.00000 0.00000 0.00000 0.63878 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.65772 42 1PZ 0.00000 0.67442 43 1D 0 0.00000 0.00000 0.03671 44 1D+1 0.00000 0.00000 0.00000 0.05866 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07360 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10578 47 1D-2 0.00000 0.09426 48 16 O 1S 0.00000 0.00000 1.87841 49 1PX 0.00000 0.00000 0.00000 1.47989 50 1PY 0.00000 0.00000 0.00000 0.00000 1.72633 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.83948 52 17 O 1S 0.00000 1.87850 53 1PX 0.00000 0.00000 1.47968 54 1PY 0.00000 0.00000 0.00000 1.72651 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.83956 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 0.77286 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 H 1S 0.77289 38 14 H 1S 0.77289 39 15 S 1S 1.21566 40 1PX 0.63878 41 1PY 0.65772 42 1PZ 0.67442 43 1D 0 0.03671 44 1D+1 0.05866 45 1D-1 0.07360 46 1D+2 0.10578 47 1D-2 0.09426 48 16 O 1S 1.87841 49 1PX 1.47989 50 1PY 1.72633 51 1PZ 1.83948 52 17 O 1S 1.87850 53 1PX 1.47968 54 1PY 1.72651 55 1PZ 1.83956 56 18 H 1S 0.77286 57 19 H 1S 0.77286 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.772888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772888 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 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 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772861 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 H 0.227112 14 H 0.227112 15 S 2.444420 16 O -0.924114 17 O -0.924259 18 H 0.227139 19 H 0.227139 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 15 S 2.444420 16 O -0.924114 17 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= -5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535920862D+02 E-N=-6.097491924598D+02 KE=-3.445633117961D+01 Symmetry A' KE=-2.210929882326D+01 Symmetry A" KE=-1.234703235635D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119350 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -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=-3.445633117961D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|NA2615|17-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7451072357,-0.7095989 488,-0.0822044364|C,-0.7451158569,0.7095887799,-0.0822155589|C,-1.9463 044237,1.4089537184,-0.1774855664|C,-3.1512128238,0.6978719023,-0.2730 653654|C,-3.1512043448,-0.6979142954,-0.2730544263|C,-1.9462873055,-1. 4089799742,-0.1774634816|C,0.5968810514,-1.3495008612,0.0243073175|C,0 .5968646557,1.3495086662,0.0242861648|H,-1.9516298367,2.4973683862,-0. 1778944674|H,-4.0917800629,1.2424729011,-0.3477582822|H,-4.0917649672, -1.2425278921,-0.3477388066|H,-1.9515994949,-2.4973947128,-0.177855322 3|H,0.6607849409,-2.0189517474,0.9072784992|H,0.6607604116,2.018974168 7,0.907246853|S,1.7531951999,0.0000116457,0.116025608|O,2.3881237399,0 .0000256874,1.4155541909|O,2.5847913554,0.0000074212,-1.0675823647|H,0 .7994431699,2.0189103772,-0.8376141592|H,0.7994676986,-2.0189136207,-0 .8375825139||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1016452|RMSD=4. 148e-009|RMSF=2.492e-005|Dipole=-1.9680304,-0.0000132,-0.1552951|PG=CS [SG(O2S1),X(C8H8)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 14:54:25 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: "H:\Transition states lab\CHE_MIN_PRODUCT_pM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7451072357,-0.7095989488,-0.0822044364 C,0,-0.7451158569,0.7095887799,-0.0822155589 C,0,-1.9463044237,1.4089537184,-0.1774855664 C,0,-3.1512128238,0.6978719023,-0.2730653654 C,0,-3.1512043448,-0.6979142954,-0.2730544263 C,0,-1.9462873055,-1.4089799742,-0.1774634816 C,0,0.5968810514,-1.3495008612,0.0243073175 C,0,0.5968646557,1.3495086662,0.0242861648 H,0,-1.9516298367,2.4973683862,-0.1778944674 H,0,-4.0917800629,1.2424729011,-0.3477582822 H,0,-4.0917649672,-1.2425278921,-0.3477388066 H,0,-1.9515994949,-2.4973947128,-0.1778553223 H,0,0.6607849409,-2.0189517474,0.9072784992 H,0,0.6607604116,2.0189741687,0.907246853 S,0,1.7531951999,0.0000116457,0.116025608 O,0,2.3881237399,0.0000256874,1.4155541909 O,0,2.5847913554,0.0000074212,-1.0675823647 H,0,0.7994431699,2.0189103772,-0.8376141592 H,0,0.7994676986,-2.0189136207,-0.8375825139 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) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(15,17) 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) 111.5692 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5769 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2717 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2587 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5692 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.5769 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2717 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2587 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.364 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 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) 122.0207 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0121 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.976 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9981 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9912 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(1,2,8,14) -122.0207 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0014 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0121 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.976 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9981 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.9912 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9944 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) 179.9944 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1365 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1163 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5641 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4295 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.3176 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.5701 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -124.2954 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 7.4517 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1365 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1163 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5641 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4295 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.3176 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.5701 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 124.2954 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -7.4517 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 -0.745107 -0.709599 -0.082204 2 6 0 -0.745116 0.709589 -0.082216 3 6 0 -1.946304 1.408954 -0.177486 4 6 0 -3.151213 0.697872 -0.273065 5 6 0 -3.151204 -0.697914 -0.273054 6 6 0 -1.946287 -1.408980 -0.177463 7 6 0 0.596881 -1.349501 0.024307 8 6 0 0.596865 1.349509 0.024286 9 1 0 -1.951630 2.497368 -0.177894 10 1 0 -4.091780 1.242473 -0.347758 11 1 0 -4.091765 -1.242528 -0.347739 12 1 0 -1.951599 -2.497395 -0.177855 13 1 0 0.660785 -2.018952 0.907278 14 1 0 0.660760 2.018974 0.907247 15 16 0 1.753195 0.000012 0.116026 16 8 0 2.388124 0.000026 1.415554 17 8 0 2.584791 0.000007 -1.067582 18 1 0 0.799443 2.018910 -0.837614 19 1 0 0.799468 -2.018914 -0.837583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 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 3.427753 3.906352 3.414362 2.164774 13 H 2.161022 3.224994 4.441189 4.827595 4.203521 14 H 3.224994 2.161022 2.888868 4.203521 4.827595 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544571 3.544571 4.828056 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 3.225065 2.161160 2.889108 4.203753 4.827782 19 H 2.161160 3.225065 4.441314 4.827782 4.203753 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329114 5.899058 14 H 4.441189 3.482856 1.109904 2.868968 4.976408 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254451 6.829502 17 O 4.827860 2.639163 2.639163 5.254281 6.829237 18 H 4.441314 3.482834 1.109959 2.869243 4.976633 19 H 2.889108 1.109959 3.482834 5.329215 5.899227 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899058 5.329114 4.037926 0.000000 15 S 5.993542 4.477601 2.428097 2.428097 0.000000 16 O 6.829502 5.254451 2.705238 2.705238 1.446343 17 O 6.829237 5.254281 3.417319 3.417319 1.446541 18 H 5.899227 5.329215 4.400933 1.750364 2.427967 19 H 4.976633 2.869243 1.750364 4.400933 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417099 2.704870 0.000000 19 H 3.417099 2.704870 4.037824 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 -0.000008 -0.698654 0.709594 2 6 0 -0.000008 -0.698654 -0.709594 3 6 0 -0.000033 -1.903610 -1.408967 4 6 0 -0.000033 -3.112308 -0.697893 5 6 0 -0.000033 -3.112308 0.697893 6 6 0 -0.000033 -1.903610 1.408967 7 6 0 -0.000055 0.647551 1.349505 8 6 0 -0.000055 0.647551 -1.349505 9 1 0 -0.000054 -1.908944 -2.497382 10 1 0 0.000041 -4.055833 -1.242500 11 1 0 0.000041 -4.055833 1.242500 12 1 0 -0.000054 -1.908944 2.497382 13 1 0 -0.875202 0.781076 2.018963 14 1 0 -0.875202 0.781076 -2.018963 15 16 0 -0.000053 1.807506 0.000000 16 8 0 -1.245301 2.543214 0.000000 17 8 0 1.245612 2.542896 0.000000 18 1 0 0.875161 0.781339 -2.018912 19 1 0 0.875161 0.781339 2.018912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.000014266823 -1.320264058951 1.340938069310 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 -0.000014266823 -1.320264058951 -1.340938069310 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 -0.000061498522 -3.597301006247 -2.662561469990 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 -0.000061498522 -5.881409493104 -1.318826826918 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 -0.000061498522 -5.881409493104 1.318826826918 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 -0.000061498522 -3.597301006247 2.662561469990 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 -0.000103768179 1.223693243294 2.550194418557 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 -0.000103768179 1.223693243294 -2.550194418557 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 -0.000102128683 -3.607380437815 -4.719367178121 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 0.000077881386 -7.664412812916 -2.347985469665 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 0.000077881386 -7.664412812916 2.347985469665 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 -0.000102128683 -3.607380437815 4.719367178121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.653892604570 1.476020356601 3.815287063266 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.653892604570 1.476020356601 -3.815287063266 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -0.000100292546 3.415690480474 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 O16 Shell 16 SP 6 bf 48 - 51 -2.353277481001 4.805977889645 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 O17 Shell 17 SP 6 bf 52 - 55 2.353865010950 4.805377185550 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 H18 Shell 18 S 6 bf 56 - 56 1.653815264716 1.476516639597 -3.815190764617 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 1.653815264716 1.476516639597 3.815190764617 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 340.9535920862 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: "H:\Transition states lab\CHE_MIN_PRODUCT_pM6.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) = -0.101645179050 A.U. after 2 cycles NFock= 1 Conv=0.62D-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 0.00061 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 0.00130 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 0.00130 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 0.00061 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 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 38 14 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 39 15 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 40 1PX -0.00023 0.00021 -0.45512 0.00156 0.00000 41 1PY 0.05321 -0.13033 0.00089 0.25446 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12056 43 1D 0 -0.03540 0.02018 -0.00011 -0.03500 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.01982 46 1D+2 0.02598 -0.02276 0.00009 0.03742 0.00000 47 1D-2 -0.00008 0.00006 -0.09997 0.00032 0.00000 48 16 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 49 1PX 0.20528 -0.09359 0.15686 0.09912 0.00000 50 1PY -0.12048 0.03563 -0.13606 -0.01033 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02789 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 53 1PX -0.20512 0.09343 0.15655 -0.10016 0.00000 54 1PY -0.12026 0.03547 0.13609 -0.01123 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02788 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 57 19 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 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 0.00000 0.00000 -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 0.00000 0.00000 -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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00002 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 0.00002 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 H 1S 0.17969 0.10675 0.13436 0.11077 -0.13515 38 14 H 1S -0.17969 0.10675 0.13436 -0.11077 -0.13515 39 15 S 1S 0.00000 0.12757 0.02473 0.00000 0.39206 40 1PX 0.00000 -0.00009 -0.00001 0.00000 -0.00002 41 1PY 0.00000 -0.20992 -0.00847 0.00000 -0.12891 42 1PZ 0.20758 0.00000 0.00000 0.21007 0.00000 43 1D 0 0.00000 0.03815 0.01825 0.00000 0.01747 44 1D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 45 1D-1 -0.03248 0.00000 0.00000 -0.02235 0.00000 46 1D+2 0.00000 -0.02557 0.00218 0.00000 -0.01077 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00001 48 16 O 1S 0.00000 -0.22323 -0.05095 0.00000 -0.38922 49 1PX 0.00000 -0.03047 0.00386 0.00000 0.16292 50 1PY 0.00000 -0.03447 -0.00710 0.00000 -0.13486 51 1PZ 0.05631 0.00000 0.00000 0.08297 0.00000 52 17 O 1S 0.00000 -0.22342 -0.05096 0.00000 -0.38922 53 1PX 0.00000 0.03050 -0.00386 0.00000 -0.16289 54 1PY 0.00000 -0.03442 -0.00709 0.00000 -0.13474 55 1PZ 0.05629 0.00000 0.00000 0.08293 0.00000 56 18 H 1S -0.17968 0.10674 0.13433 -0.11079 -0.13510 57 19 H 1S 0.17968 0.10674 0.13433 0.11079 -0.13510 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 -0.00001 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 -0.00001 -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 -0.00001 0.00001 0.08117 0.00004 0.00002 15 1PY 0.23822 -0.16058 0.00007 -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 -0.00001 -0.00001 0.08117 0.00004 -0.00002 19 1PY 0.23822 0.16058 0.00007 -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 0.00005 -0.07525 -0.16513 28 1PZ 0.23936 0.08008 0.00000 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 0.00005 -0.07525 0.16513 32 1PZ -0.23936 0.08008 0.00000 -0.12271 0.22398 33 9 H 1S -0.22663 -0.24504 0.00000 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 0.00000 0.02681 0.25638 37 13 H 1S 0.14227 0.04331 -0.22777 0.01225 0.09002 38 14 H 1S 0.14227 -0.04331 -0.22777 0.01225 -0.09002 39 15 S 1S 0.00400 0.00000 -0.00004 0.09694 0.00000 40 1PX 0.00000 0.00000 0.16705 0.00008 0.00000 41 1PY 0.05859 0.00000 -0.00002 0.22274 0.00000 42 1PZ 0.00000 0.22148 0.00000 0.00000 -0.34348 43 1D 0 0.01968 0.00000 0.00001 -0.02600 0.00000 44 1D+1 0.00000 -0.00001 0.00000 0.00000 -0.00002 45 1D-1 0.00000 0.00580 0.00000 0.00000 0.00293 46 1D+2 0.00750 0.00000 -0.00002 0.00614 0.00000 47 1D-2 0.00000 0.00000 -0.02438 -0.00002 0.00000 48 16 O 1S -0.04988 0.00000 0.18790 -0.21678 0.00000 49 1PX 0.03616 0.00000 -0.08919 0.28220 0.00000 50 1PY 0.00498 0.00000 0.17036 -0.00458 0.00000 51 1PZ 0.00000 0.16441 0.00000 0.00000 -0.28705 52 17 O 1S -0.04988 0.00000 -0.18784 -0.21680 0.00000 53 1PX -0.03615 0.00000 -0.08915 -0.28208 0.00000 54 1PY 0.00500 0.00000 -0.17022 -0.00458 0.00000 55 1PZ 0.00000 0.16429 0.00000 0.00000 -0.28695 56 18 H 1S 0.14226 -0.04339 0.22782 0.01235 -0.08937 57 19 H 1S 0.14226 0.04339 0.22782 0.01235 0.08937 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 0.00085 0.19564 3 1PY 0.00023 0.02988 -0.20993 -0.29196 0.00127 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 0.00085 0.19564 7 1PY -0.00023 0.02988 0.20993 -0.29196 0.00127 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 0.00002 -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 0.00004 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 -0.00004 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 0.00002 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 26 1PX 0.54825 0.00006 0.00014 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0.00000 56 57 56 18 H 1S 0.77286 57 19 H 1S 0.00000 0.77286 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 H 1S 0.77289 38 14 H 1S 0.77289 39 15 S 1S 1.21566 40 1PX 0.63878 41 1PY 0.65772 42 1PZ 0.67442 43 1D 0 0.03671 44 1D+1 0.05866 45 1D-1 0.07360 46 1D+2 0.10578 47 1D-2 0.09426 48 16 O 1S 1.87841 49 1PX 1.47989 50 1PY 1.72633 51 1PZ 1.83948 52 17 O 1S 1.87850 53 1PX 1.47968 54 1PY 1.72651 55 1PZ 1.83956 56 18 H 1S 0.77286 57 19 H 1S 0.77286 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.772888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772888 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 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 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772861 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 H 0.227112 14 H 0.227112 15 S 2.444420 16 O -0.924114 17 O -0.924259 18 H 0.227139 19 H 0.227139 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 15 S 2.444420 16 O -0.924114 17 O -0.924259 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 H 0.270492 14 H 0.270492 15 S 3.458279 16 O -1.256604 17 O -1.256594 18 H 0.270518 19 H 0.270518 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 15 S 3.458279 16 O -1.256604 17 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= 3.409535920862D+02 E-N=-6.097491924704D+02 KE=-3.445633117608D+01 Symmetry A' KE=-2.210929882081D+01 Symmetry A" KE=-1.234703235527D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119350 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -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=-3.445633117608D+01 Exact polarizability: 44.201 0.001 112.244 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 --- -2.8291 -0.9790 -0.0870 -0.0094 0.4714 1.7064 Low frequencies --- 51.5819 127.8420 230.4198 Diagonal vibrational polarizability: 100.3593126 45.6475903 41.5357792 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 -- 51.5819 127.8420 230.4198 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9442 0.0000 11.8032 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 1 -0.33 -0.01 -0.14 0.23 0.07 0.13 -0.19 -0.15 -0.13 14 1 -0.33 -0.01 0.14 -0.23 -0.07 0.13 -0.19 -0.15 0.13 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 16 8 0.13 0.23 0.00 0.00 0.00 0.18 -0.01 0.08 0.00 17 8 0.13 -0.23 0.00 0.00 0.00 -0.18 -0.01 -0.08 0.00 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 -- 263.4051 298.7352 299.2857 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 1 -0.38 -0.03 -0.24 0.00 0.10 0.11 0.00 0.10 0.13 14 1 0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 15 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 16 8 0.00 0.00 0.22 -0.16 -0.42 0.00 0.00 0.00 -0.23 17 8 0.00 0.00 -0.22 0.16 -0.42 0.00 0.00 0.00 -0.23 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 -- 324.9287 403.9903 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 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 1 0.36 -0.01 0.30 -0.12 -0.13 -0.12 0.00 -0.30 0.17 14 1 0.36 -0.01 -0.30 -0.12 -0.13 0.12 0.00 0.30 0.17 15 16 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.27 16 8 -0.02 0.17 0.00 -0.01 0.02 0.00 0.00 0.00 -0.23 17 8 -0.02 -0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.23 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 -- 454.9639 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 138.0195 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 1 -0.13 -0.10 -0.13 -0.02 0.09 -0.15 -0.01 -0.27 -0.12 14 1 0.13 0.10 -0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 15 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 17 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 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 637.9519 796.5455 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 1 0.02 0.16 0.21 -0.15 -0.18 -0.22 0.06 0.06 0.09 14 1 0.02 0.16 -0.21 0.15 0.18 -0.22 0.06 0.06 -0.09 15 16 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.09 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 17 8 -0.09 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 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 1 0.02 -0.26 0.32 0.02 0.20 0.13 0.03 -0.25 0.27 14 1 0.02 -0.26 -0.32 -0.02 -0.20 0.13 -0.03 0.25 0.27 15 16 0.00 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 16 8 -0.07 0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.02 17 8 0.07 0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.02 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 -- 874.6258 885.0647 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 9.9399 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 1 0.16 -0.07 0.32 -0.03 -0.37 -0.08 -0.18 0.06 -0.39 14 1 -0.16 0.07 0.32 -0.03 -0.37 0.08 -0.18 0.06 0.39 15 16 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 0.06 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 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 -- 913.2306 956.4804 983.6269 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 1 -0.09 0.16 -0.21 0.03 -0.17 0.10 0.00 -0.07 0.02 14 1 0.09 -0.16 -0.21 0.03 -0.17 -0.10 0.00 0.07 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 0.00 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 -- 1028.4417 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 428.4259 94.1961 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 1 -0.05 -0.10 -0.07 0.05 0.48 0.00 -0.04 -0.49 0.02 14 1 -0.05 -0.10 0.07 0.05 0.48 0.00 0.04 0.49 0.02 15 16 0.00 0.35 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.50 -0.32 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 17 8 -0.50 -0.32 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 18 1 0.05 -0.12 0.07 0.05 -0.48 0.00 0.04 -0.49 -0.02 19 1 0.05 -0.12 -0.07 0.05 -0.48 0.00 -0.04 0.49 -0.02 28 29 30 A' A' A" Frequencies -- 1076.2888 1136.9221 1146.4480 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 73.3525 16.4510 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 1 -0.01 0.00 -0.03 0.01 -0.03 0.01 -0.05 -0.08 -0.08 14 1 -0.01 0.00 0.03 0.01 -0.03 -0.01 0.05 0.08 -0.08 15 16 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1185.7187 1204.2265 1209.1095 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 648.4212 128.8480 29.8189 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 1 0.10 -0.33 0.26 -0.26 0.18 -0.34 -0.27 0.19 -0.34 14 1 0.10 -0.33 -0.26 0.26 -0.18 -0.34 -0.27 0.19 0.34 15 16 0.30 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.33 0.26 -0.26 -0.18 -0.34 0.27 0.19 0.35 19 1 0.09 0.33 -0.26 0.26 0.18 -0.34 0.27 0.19 -0.35 34 35 36 A" A' A' Frequencies -- 1219.2355 1232.4375 1246.4578 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 60.1696 116.1413 286.5303 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 1 -0.18 -0.39 -0.14 0.16 0.14 0.16 -0.15 -0.39 -0.09 14 1 0.18 0.39 -0.14 0.16 0.14 -0.16 -0.15 -0.39 0.09 15 16 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.18 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 -- 1256.0961 1288.6221 1374.3369 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 61.8033 0.9969 56.1115 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 1 -0.13 0.03 -0.11 -0.02 -0.22 0.04 0.04 0.15 -0.04 14 1 0.13 -0.03 -0.11 0.02 0.22 0.04 0.04 0.15 0.04 15 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 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 -- 1498.3636 1519.2198 1642.0488 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.8891 75.9077 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 1 0.01 -0.05 0.03 -0.02 -0.13 -0.02 0.02 0.09 -0.02 14 1 -0.01 0.05 0.03 -0.02 -0.13 0.02 0.02 0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.05 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 -- 1660.0086 2657.8712 2659.1749 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 1 -0.03 0.03 -0.02 -0.38 0.07 0.32 -0.38 0.07 0.32 14 1 0.03 -0.03 -0.02 0.38 -0.07 0.32 -0.38 0.07 -0.32 15 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -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 2747.2007 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 257.3678 24.6339 4.0826 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 1 0.39 -0.06 -0.29 -0.38 0.06 0.29 0.06 -0.01 -0.05 14 1 -0.39 0.06 -0.29 -0.38 0.06 -0.29 -0.06 0.01 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 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 -- 2753.8326 2758.3001 2767.5533 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.8890 329.5429 80.8512 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 1 0.06 -0.01 -0.05 -0.05 0.01 0.04 0.08 -0.01 -0.06 14 1 0.06 -0.01 0.05 0.05 -0.01 0.04 0.08 -0.01 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036762670.391913007.97320 X 0.00001 0.00000 1.00000 Y 1.00000 0.00000 -0.00001 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) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (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 2185.82 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 0.176796D-46 -46.752527 -107.651673 Total V=0 0.786101D+16 15.895478 36.600691 Vib (Bot) 0.240895D-60 -60.618173 -139.578501 Vib (Bot) 1 0.400705D+01 0.602824 1.388054 Vib (Bot) 2 0.159552D+01 0.202903 0.467202 Vib (Bot) 3 0.854624D+00 -0.068225 -0.157094 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 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 -0.550223 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375403D+00 -0.425503 -0.979756 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) 0.107111D+03 2.029833 4.673863 Vib (V=0) 1 0.453812D+01 0.656876 1.512513 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398872 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 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 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001269 -0.000000205 -0.000001916 2 6 0.000001269 0.000000205 -0.000001916 3 6 -0.000004739 0.000000201 0.000000156 4 6 0.000003459 0.000004606 -0.000005030 5 6 0.000003459 -0.000004606 -0.000005030 6 6 -0.000004739 -0.000000201 0.000000156 7 6 0.000000628 0.000001471 -0.000010095 8 6 0.000000628 -0.000001472 -0.000010095 9 1 0.000000348 -0.000000336 -0.000000811 10 1 0.000000244 -0.000000497 0.000003366 11 1 0.000000244 0.000000497 0.000003366 12 1 0.000000348 0.000000336 -0.000000811 13 1 0.000008146 -0.000006225 0.000009737 14 1 0.000008146 0.000006225 0.000009737 15 16 0.000007362 -0.000000001 -0.000146804 16 8 0.000031597 0.000000001 0.000070736 17 8 -0.000039856 0.000000000 0.000071169 18 1 -0.000008906 -0.000005544 0.000007043 19 1 -0.000008906 0.000005544 0.000007043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146804 RMS 0.000024916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081145 RMS 0.000011103 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= 64.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007852 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-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 0.00000 0.00000 0.00000 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 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R16 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09752 -0.00001 0.00000 -0.00005 -0.00005 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 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A22 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A25 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A28 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 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 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D12 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D13 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D14 1.01214 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 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D22 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D23 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D24 -1.01214 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 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D41 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D42 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D43 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D44 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D45 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 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 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D50 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D51 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D52 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D53 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D54 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.254352D-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) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 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) 111.5692 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5769 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2587 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5692 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5769 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2587 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 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) 122.0207 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0121 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.976 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 180.0019 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9987 -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(1,2,8,14) -122.0207 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0121 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.976 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0019 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9944 -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) 179.9944 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1163 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5641 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4295 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3176 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5701 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.2954 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 7.4517 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1163 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5641 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4295 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3176 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5701 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.2954 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 14:54:30 2017.