Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11252. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55539 -1.11316 -0.28928 C 1.51034 -1.39337 0.52207 C 0.53711 -0.3684 0.90457 C 0.73887 0.98222 0.3764 C 1.87066 1.20809 -0.51789 C 2.74226 0.22074 -0.82683 H 3.2832 -1.87545 -0.56679 H 1.35613 -2.39365 0.92489 H 1.98884 2.21497 -0.91917 H 3.59442 0.38954 -1.48113 S -2.08141 -0.27916 -0.31206 O -1.76753 1.12925 -0.38505 C -0.18342 1.96877 0.59248 H -0.90503 1.95331 1.40261 H -0.15504 2.91198 0.05992 C -0.57702 -0.70535 1.61782 H -0.77201 -1.72134 1.92909 H -1.2029 0.01415 2.12591 O -1.86376 -1.35727 -1.20975 Add virtual bond connecting atoms C13 and O12 Dist= 3.86D+00. Add virtual bond connecting atoms H14 and O12 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3524 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4502 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4643 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4642 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.3651 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.46 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.3677 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3528 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4448 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.4197 calculate D2E/DX2 analytically ! ! R15 R(12,13) 2.042 calculate D2E/DX2 analytically ! ! R16 R(12,14) 2.1491 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.085 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0835 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0803 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8321 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5929 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.5745 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6884 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4336 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.8776 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3791 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 120.4085 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 121.9125 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.065 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 121.028 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.5248 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7637 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8921 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3412 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2421 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.822 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.9352 calculate D2E/DX2 analytically ! ! A19 A(12,11,19) 132.455 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 123.0328 calculate D2E/DX2 analytically ! ! A21 A(11,12,14) 114.7679 calculate D2E/DX2 analytically ! ! A22 A(4,13,12) 98.6813 calculate D2E/DX2 analytically ! ! A23 A(4,13,14) 123.791 calculate D2E/DX2 analytically ! ! A24 A(4,13,15) 122.1805 calculate D2E/DX2 analytically ! ! A25 A(12,13,15) 98.2163 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 113.3781 calculate D2E/DX2 analytically ! ! A27 A(3,16,17) 122.0031 calculate D2E/DX2 analytically ! ! A28 A(3,16,18) 123.6455 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 112.7177 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7343 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5056 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5202 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2399 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.217 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4797 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9725 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2758 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1626 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) 173.6677 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.6078 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) -6.5618 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5038 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 174.4431 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) -172.2274 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,13) 0.7119 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,17) 0.6377 calculate D2E/DX2 analytically ! ! D18 D(2,3,16,18) 164.9969 calculate D2E/DX2 analytically ! ! D19 D(4,3,16,17) 174.1824 calculate D2E/DX2 analytically ! ! D20 D(4,3,16,18) -21.4584 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.0742 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.5552 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,6) -175.0506 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,9) 5.5788 calculate D2E/DX2 analytically ! ! D25 D(3,4,13,12) -62.4916 calculate D2E/DX2 analytically ! ! D26 D(3,4,13,14) 21.8912 calculate D2E/DX2 analytically ! ! D27 D(3,4,13,15) -167.9708 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) 110.2746 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) -165.3426 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,15) 4.7955 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2207 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.0954 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.4366 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.2474 calculate D2E/DX2 analytically ! ! D35 D(19,11,12,13) -101.9442 calculate D2E/DX2 analytically ! ! D36 D(19,11,12,14) -134.8926 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,4) 40.4193 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) 164.9185 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555393 -1.113163 -0.289276 2 6 0 1.510343 -1.393370 0.522067 3 6 0 0.537109 -0.368399 0.904571 4 6 0 0.738874 0.982218 0.376397 5 6 0 1.870662 1.208092 -0.517890 6 6 0 2.742259 0.220737 -0.826830 7 1 0 3.283195 -1.875454 -0.566790 8 1 0 1.356132 -2.393647 0.924885 9 1 0 1.988841 2.214972 -0.919168 10 1 0 3.594417 0.389536 -1.481134 11 16 0 -2.081408 -0.279155 -0.312056 12 8 0 -1.767526 1.129246 -0.385054 13 6 0 -0.183421 1.968771 0.592480 14 1 0 -0.905031 1.953310 1.402607 15 1 0 -0.155044 2.911982 0.059919 16 6 0 -0.577023 -0.705354 1.617818 17 1 0 -0.772005 -1.721344 1.929088 18 1 0 -1.202902 0.014149 2.125906 19 8 0 -1.863756 -1.357273 -1.209751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352377 0.000000 3 C 2.460369 1.464261 0.000000 4 C 2.851926 2.501960 1.464187 0.000000 5 C 2.430915 2.824703 2.507406 1.460038 0.000000 6 C 1.450232 2.437721 2.864876 2.457877 1.352773 7 H 1.089861 2.135654 3.460796 3.940744 3.392034 8 H 2.133554 1.089311 2.184683 3.475386 3.913932 9 H 3.434273 3.914876 3.479563 2.181877 1.090320 10 H 2.181330 3.396312 3.951352 3.457719 2.137570 11 S 4.711264 3.852001 2.888733 3.165284 4.227662 12 O 4.870852 4.234488 3.036020 2.623636 3.641466 13 C 4.216268 3.765340 2.465548 1.367701 2.455771 14 H 4.923440 4.220148 2.778154 2.167614 3.456607 15 H 4.865203 4.639305 3.457371 2.150171 2.709352 16 C 3.689898 2.455837 1.365119 2.473987 3.770104 17 H 4.045071 2.701183 2.143333 3.464513 4.642519 18 H 4.607463 3.451827 2.160009 2.787191 4.226340 19 O 4.520591 3.792762 3.348490 3.842235 4.583192 6 7 8 9 10 6 C 0.000000 7 H 2.180424 0.000000 8 H 3.438729 2.491423 0.000000 9 H 2.133808 4.304777 5.004021 0.000000 10 H 1.087557 2.462329 4.306385 2.495175 0.000000 11 S 4.876746 5.602859 4.221111 4.812087 5.833428 12 O 4.621549 5.879714 4.887121 3.946438 5.522590 13 C 3.691838 5.304658 4.638039 2.657897 4.589762 14 H 4.612475 6.006596 4.923120 3.719355 5.568338 15 H 4.052590 5.927377 5.584041 2.457779 4.774519 16 C 4.225113 4.587257 2.658492 4.642010 5.310668 17 H 4.869991 4.764221 2.447321 5.588329 5.928834 18 H 4.932101 5.562938 3.713299 4.929840 6.013811 19 O 4.883863 5.212774 3.999803 5.261927 5.737303 11 12 13 14 15 11 S 0.000000 12 O 1.444799 0.000000 13 C 3.077939 2.042000 0.000000 14 H 3.050874 2.149119 1.085019 0.000000 15 H 3.746011 2.444636 1.083547 1.812276 0.000000 16 C 2.483794 2.965561 2.890880 2.687452 3.961090 17 H 2.969372 3.804232 3.968614 3.714561 5.034098 18 H 2.607961 2.804846 2.685383 2.090989 3.709952 19 O 1.419707 2.621481 4.139339 4.324758 4.770566 16 17 18 19 16 C 0.000000 17 H 1.080344 0.000000 18 H 1.080538 1.798985 0.000000 19 O 3.174244 3.343169 3.666624 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555393 -1.113163 -0.289276 2 6 0 1.510343 -1.393370 0.522067 3 6 0 0.537109 -0.368399 0.904571 4 6 0 0.738874 0.982218 0.376397 5 6 0 1.870662 1.208092 -0.517890 6 6 0 2.742259 0.220737 -0.826830 7 1 0 3.283195 -1.875454 -0.566790 8 1 0 1.356132 -2.393647 0.924885 9 1 0 1.988841 2.214972 -0.919168 10 1 0 3.594417 0.389536 -1.481134 11 16 0 -2.081408 -0.279155 -0.312056 12 8 0 -1.767526 1.129246 -0.385054 13 6 0 -0.183421 1.968771 0.592480 14 1 0 -0.905031 1.953310 1.402607 15 1 0 -0.155044 2.911982 0.059919 16 6 0 -0.577023 -0.705354 1.617818 17 1 0 -0.772005 -1.721344 1.929088 18 1 0 -1.202902 0.014149 2.125906 19 8 0 -1.863756 -1.357273 -1.209751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6310996 0.7960451 0.6890982 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.828993063672 -2.103573155230 -0.546652395342 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.854134774644 -2.633087668662 0.986563674491 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.014989028957 -0.696173205852 1.709391479225 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.396269592544 1.856123038992 0.711287268714 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.535038948077 2.282963064348 -0.978670245486 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.182118597972 0.417132537524 -1.562482236980 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 6.204339539353 -3.544094362835 -1.071077853384 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.562718239898 -4.523337259068 1.747779375888 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.758364870658 4.185690515619 -1.736975768638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.792463836218 0.736116437714 -2.798937604631 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.933290977305 -0.527526544264 -0.589700356650 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 O12 Shell 12 SP 6 bf 38 - 41 -3.340139990145 2.133965637900 -0.727646584898 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 C13 Shell 13 SP 6 bf 42 - 45 -0.346615392818 3.720438004346 1.119624960686 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 H14 Shell 14 S 6 bf 46 - 46 -1.710260667231 3.691220932782 2.650543123542 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 H15 Shell 15 S 6 bf 47 - 47 -0.292990655027 5.502848480493 0.113230521631 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 C16 Shell 16 SP 6 bf 48 - 51 -1.090415319539 -1.332925899388 3.057232974327 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 H17 Shell 17 S 6 bf 52 - 52 -1.458877878104 -3.252868757413 3.645448027710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 -2.273155237640 0.026737708678 4.017380145733 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 O19 Shell 19 SP 6 bf 54 - 57 -3.521988281391 -2.564874298426 -2.286098057510 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2697281307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.459438934234E-02 A.U. after 22 cycles NFock= 21 Conv=0.76D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.45D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=1.01D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.98D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.32D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.16D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.23D-08 Max=1.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.76D-09 Max=4.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17364 -1.10008 -1.08745 -1.01306 -0.98674 Alpha occ. eigenvalues -- -0.90030 -0.84188 -0.76954 -0.74780 -0.71369 Alpha occ. eigenvalues -- -0.63021 -0.60830 -0.58904 -0.56642 -0.54583 Alpha occ. eigenvalues -- -0.53708 -0.52425 -0.51867 -0.50842 -0.49297 Alpha occ. eigenvalues -- -0.47904 -0.45174 -0.44439 -0.43191 -0.42739 Alpha occ. eigenvalues -- -0.39692 -0.37692 -0.34435 -0.30908 Alpha virt. eigenvalues -- -0.02867 -0.01458 0.01850 0.03529 0.04537 Alpha virt. eigenvalues -- 0.09567 0.10446 0.14411 0.14646 0.16186 Alpha virt. eigenvalues -- 0.17245 0.18686 0.19216 0.19723 0.21060 Alpha virt. eigenvalues -- 0.21153 0.21576 0.21740 0.21832 0.22662 Alpha virt. eigenvalues -- 0.22814 0.22949 0.23716 0.28478 0.29445 Alpha virt. eigenvalues -- 0.29947 0.30639 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17364 -1.10008 -1.08745 -1.01306 -0.98674 1 1 C 1S 0.01092 0.14364 -0.29264 0.37744 -0.15332 2 1PX -0.00643 -0.04277 0.07653 -0.01972 0.08149 3 1PY 0.00333 0.03674 -0.06845 0.06495 0.08393 4 1PZ 0.00266 0.01853 -0.03266 -0.00502 -0.08186 5 2 C 1S 0.02418 0.16352 -0.30296 0.15502 -0.36559 6 1PX -0.01089 -0.00542 -0.01188 0.15053 0.04200 7 1PY 0.01044 0.05984 -0.09705 0.00095 -0.01743 8 1PZ 0.00078 -0.01468 0.03761 -0.10229 -0.02246 9 3 C 1S 0.06962 0.23794 -0.32667 -0.27052 -0.31609 10 1PX -0.02698 0.00365 -0.05154 0.15239 0.03294 11 1PY 0.00576 0.03227 -0.01508 -0.07720 0.18550 12 1PZ -0.00709 -0.02247 0.04531 -0.06725 -0.06267 13 4 C 1S 0.05102 0.24838 -0.31364 -0.28203 0.28658 14 1PX -0.02003 -0.01544 -0.04370 0.16654 0.02777 15 1PY -0.01361 -0.02928 0.06018 -0.04183 0.19306 16 1PZ 0.00306 0.00070 0.01489 -0.08926 -0.08941 17 5 C 1S 0.01600 0.17070 -0.29724 0.14370 0.38323 18 1PX -0.00776 -0.02368 0.01103 0.13476 -0.02833 19 1PY -0.00551 -0.04759 0.09394 -0.10487 0.01091 20 1PZ 0.00490 0.02972 -0.03817 -0.06058 0.01714 21 6 C 1S 0.00946 0.14298 -0.28687 0.36643 0.18207 22 1PX -0.00570 -0.04965 0.08706 -0.03540 -0.05500 23 1PY -0.00041 -0.00202 0.00977 -0.04982 0.13211 24 1PZ 0.00340 0.03510 -0.06447 0.04075 -0.00150 25 7 H 1S 0.00214 0.04015 -0.08655 0.14445 -0.06219 26 8 H 1S 0.00867 0.04965 -0.09334 0.03954 -0.16793 27 9 H 1S 0.00455 0.05444 -0.09181 0.03390 0.17787 28 10 H 1S 0.00175 0.03961 -0.08394 0.13871 0.07313 29 11 S 1S 0.62653 0.00382 0.06613 0.03157 -0.00957 30 1PX 0.11302 0.03549 0.00053 -0.03218 -0.01207 31 1PY 0.01365 0.37501 0.25205 0.06932 -0.00137 32 1PZ -0.18897 0.14501 0.04360 -0.04110 -0.03544 33 1D 0 -0.02395 -0.03050 -0.02421 -0.00973 0.00012 34 1D+1 -0.01017 0.00949 0.00248 -0.00342 -0.00303 35 1D-1 0.05888 -0.04923 -0.02527 -0.00453 0.00637 36 1D+2 -0.08365 -0.01162 -0.02299 -0.01666 -0.00253 37 1D-2 0.00735 0.03038 0.02001 0.00381 0.00168 38 12 O 1S 0.39720 0.49444 0.38191 0.11935 0.02455 39 1PX -0.02987 -0.01374 -0.04654 -0.06158 0.02826 40 1PY -0.23460 -0.13676 -0.12355 -0.05610 0.02020 41 1PZ -0.00903 0.04084 0.00505 -0.03661 0.00687 42 13 C 1S 0.03427 0.16296 -0.12774 -0.34633 0.31084 43 1PX -0.00241 0.02026 -0.06638 -0.04722 0.08687 44 1PY -0.02567 -0.06637 0.05146 0.08519 -0.02635 45 1PZ -0.00291 -0.01174 0.00762 -0.01176 -0.04392 46 14 H 1S 0.02134 0.07532 -0.03649 -0.15489 0.09501 47 15 H 1S 0.00791 0.05455 -0.04316 -0.12094 0.14570 48 16 C 1S 0.06920 0.13164 -0.13730 -0.30779 -0.31181 49 1PX -0.00284 0.04533 -0.07421 -0.06551 -0.09728 50 1PY 0.01344 0.03607 -0.01595 -0.05973 0.02223 51 1PZ -0.03359 -0.03633 0.04463 0.04659 0.04881 52 17 H 1S 0.02387 0.03812 -0.04881 -0.10402 -0.14130 53 18 H 1S 0.03469 0.06136 -0.04088 -0.14055 -0.09634 54 19 O 1S 0.48791 -0.48589 -0.25038 -0.02593 0.04692 55 1PX -0.02595 0.03562 0.01172 -0.00768 -0.00623 56 1PY 0.22386 -0.10343 -0.03745 0.00755 0.00982 57 1PZ 0.15582 -0.10399 -0.05363 -0.01154 -0.00145 6 7 8 9 10 O O O O O Eigenvalues -- -0.90030 -0.84188 -0.76954 -0.74780 -0.71369 1 1 C 1S 0.30857 0.26680 0.11334 -0.11570 0.20942 2 1PX -0.07319 0.16390 0.12726 0.00316 0.05452 3 1PY -0.14634 0.06344 0.14298 0.10771 -0.13429 4 1PZ 0.09647 -0.13529 -0.13083 -0.03330 0.00433 5 2 C 1S 0.27858 -0.20517 -0.29561 0.00856 -0.13624 6 1PX 0.16498 0.11495 0.02022 -0.12869 0.20145 7 1PY -0.04820 -0.06523 0.18467 0.07599 -0.05566 8 1PZ -0.09694 -0.06557 -0.06697 0.07341 -0.12079 9 3 C 1S -0.14590 -0.17212 0.19040 0.16099 -0.14956 10 1PX 0.14154 -0.21982 -0.00161 0.05003 -0.10384 11 1PY 0.02557 -0.01183 0.31036 -0.04630 0.14165 12 1PZ -0.09007 0.13951 -0.08340 0.00748 0.04682 13 4 C 1S 0.10204 -0.20672 0.23012 -0.09627 0.18122 14 1PX -0.14189 -0.17619 -0.08083 -0.06094 0.12301 15 1PY 0.13820 0.12870 -0.25251 -0.09726 0.04298 16 1PZ 0.04754 0.07570 0.14113 0.06363 -0.10334 17 5 C 1S -0.30195 -0.17177 -0.27917 -0.08351 0.11220 18 1PX -0.13582 0.14902 -0.05491 0.11329 -0.20499 19 1PY 0.06224 -0.04058 -0.16938 -0.08055 0.08547 20 1PZ 0.07403 -0.09718 0.09364 -0.05822 0.12103 21 6 C 1S -0.25769 0.31025 0.09441 0.14182 -0.20786 22 1PX 0.04480 0.12601 0.07106 0.03979 -0.07092 23 1PY -0.20608 -0.14509 -0.22774 0.03194 -0.10529 24 1PZ 0.03088 -0.04568 0.02109 -0.03796 0.08369 25 7 H 1S 0.15417 0.17782 0.06257 -0.09090 0.17528 26 8 H 1S 0.11588 -0.07859 -0.25178 -0.01083 -0.07504 27 9 H 1S -0.12590 -0.06683 -0.24587 -0.06243 0.05881 28 10 H 1S -0.12404 0.19940 0.04811 0.09944 -0.16962 29 11 S 1S -0.03838 0.01660 0.04594 -0.45018 -0.25735 30 1PX -0.00963 0.02793 0.00443 0.02222 0.01838 31 1PY -0.00137 -0.03494 0.01506 -0.00293 0.00501 32 1PZ -0.03857 0.06300 -0.00950 -0.07736 -0.00252 33 1D 0 0.00020 0.00632 -0.00197 -0.00047 -0.00047 34 1D+1 -0.00329 0.00405 -0.00011 -0.00367 0.00064 35 1D-1 0.00775 0.00467 -0.00221 0.01298 -0.00297 36 1D+2 -0.00116 0.00932 0.00096 -0.00759 -0.00687 37 1D-2 0.00223 -0.00063 0.00190 0.00046 -0.00073 38 12 O 1S 0.05029 -0.02829 -0.08297 0.45022 0.23811 39 1PX 0.04441 0.05295 -0.01586 0.08275 0.00606 40 1PY 0.04404 0.03918 -0.06573 0.27508 0.11604 41 1PZ 0.01793 0.05996 -0.01147 -0.00721 -0.03971 42 13 C 1S 0.36950 0.26520 -0.15275 0.06294 -0.22568 43 1PX 0.01387 -0.09724 0.04789 -0.13152 0.12322 44 1PY -0.00014 0.05410 -0.17915 0.03464 -0.12249 45 1PZ -0.00346 0.05525 0.04543 0.01410 -0.08511 46 14 H 1S 0.15725 0.19155 -0.07613 0.08442 -0.18330 47 15 H 1S 0.16963 0.13147 -0.17776 0.04495 -0.14496 48 16 C 1S -0.32790 0.32293 -0.16374 -0.09433 0.24440 49 1PX -0.03291 -0.09135 0.05784 0.14475 -0.13459 50 1PY 0.00082 0.01984 0.14816 0.00383 0.00232 51 1PZ 0.01555 0.06016 -0.07999 -0.03592 0.13122 52 17 H 1S -0.14549 0.15808 -0.17814 -0.07014 0.15342 53 18 H 1S -0.13164 0.21234 -0.06872 -0.10301 0.18952 54 19 O 1S 0.05789 -0.00050 -0.05305 0.43507 0.25938 55 1PX -0.00424 0.00808 -0.00148 0.03375 0.02894 56 1PY 0.00278 -0.00845 0.02205 -0.16020 -0.12911 57 1PZ -0.00919 0.01735 0.00782 -0.15408 -0.10093 11 12 13 14 15 O O O O O Eigenvalues -- -0.63021 -0.60830 -0.58904 -0.56642 -0.54583 1 1 C 1S 0.03579 -0.02631 0.18431 -0.01469 -0.02664 2 1PX 0.26607 -0.09548 0.11072 -0.02441 0.09608 3 1PY -0.20815 -0.25772 -0.12709 0.01903 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1.16350 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.13238 52 17 H 1S 0.00000 0.82997 53 18 H 1S 0.00000 0.00000 0.83172 54 19 O 1S 0.00000 0.00000 0.00000 1.87315 55 1PX 0.00000 0.00000 0.00000 0.00000 1.62618 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47693 57 1PZ 0.00000 1.62010 Gross orbital populations: 1 1 1 C 1S 1.10784 2 1PX 0.99915 3 1PY 1.00644 4 1PZ 0.95274 5 2 C 1S 1.11276 6 1PX 1.01194 7 1PY 1.06713 8 1PZ 1.04673 9 3 C 1S 1.08861 10 1PX 0.90521 11 1PY 0.93176 12 1PZ 0.89308 13 4 C 1S 1.08705 14 1PX 1.00940 15 1PY 0.98843 16 1PZ 1.05985 17 5 C 1S 1.10893 18 1PX 0.96237 19 1PY 1.04627 20 1PZ 0.96356 21 6 C 1S 1.10560 22 1PX 1.05979 23 1PY 0.98704 24 1PZ 1.05649 25 7 H 1S 0.85839 26 8 H 1S 0.84068 27 9 H 1S 0.85769 28 10 H 1S 0.84784 29 11 S 1S 1.88559 30 1PX 0.81663 31 1PY 0.77971 32 1PZ 0.85783 33 1D 0 0.06930 34 1D+1 0.01635 35 1D-1 0.14110 36 1D+2 0.18455 37 1D-2 0.07857 38 12 O 1S 1.88178 39 1PX 1.61074 40 1PY 1.43263 41 1PZ 1.69545 42 13 C 1S 1.13535 43 1PX 0.93935 44 1PY 1.03244 45 1PZ 1.00093 46 14 H 1S 0.85116 47 15 H 1S 0.85302 48 16 C 1S 1.12560 49 1PX 1.09525 50 1PY 1.16350 51 1PZ 1.13238 52 17 H 1S 0.82997 53 18 H 1S 0.83172 54 19 O 1S 1.87315 55 1PX 1.62618 56 1PY 1.47693 57 1PZ 1.62010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.238571 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.818654 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144732 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.081131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208912 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858389 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840678 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857688 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847838 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.829633 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.620600 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.108067 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851160 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853017 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.516728 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829968 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831715 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.596360 Mulliken charges: 1 1 C -0.066159 2 C -0.238571 3 C 0.181346 4 C -0.144732 5 C -0.081131 6 C -0.208912 7 H 0.141611 8 H 0.159322 9 H 0.142312 10 H 0.152162 11 S 1.170367 12 O -0.620600 13 C -0.108067 14 H 0.148840 15 H 0.146983 16 C -0.516728 17 H 0.170032 18 H 0.168285 19 O -0.596360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075452 2 C -0.079249 3 C 0.181346 4 C -0.144732 5 C 0.061181 6 C -0.056750 11 S 1.170367 12 O -0.620600 13 C 0.187756 16 C -0.178411 19 O -0.596360 APT charges: 1 1 C -0.066159 2 C -0.238571 3 C 0.181346 4 C -0.144732 5 C -0.081131 6 C -0.208912 7 H 0.141611 8 H 0.159322 9 H 0.142312 10 H 0.152162 11 S 1.170367 12 O -0.620600 13 C -0.108067 14 H 0.148840 15 H 0.146983 16 C -0.516728 17 H 0.170032 18 H 0.168285 19 O -0.596360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.075452 2 C -0.079249 3 C 0.181346 4 C -0.144732 5 C 0.061181 6 C -0.056750 11 S 1.170367 12 O -0.620600 13 C 0.187756 16 C -0.178411 19 O -0.596360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1043 Y= 1.3474 Z= 2.0618 Tot= 2.4652 N-N= 3.402697281307D+02 E-N=-6.091192272809D+02 KE=-3.439519291223D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173638 -0.905188 2 O -1.100084 -0.949961 3 O -1.087453 -1.030548 4 O -1.013059 -1.018182 5 O -0.986737 -1.005105 6 O -0.900298 -0.910719 7 O -0.841879 -0.860508 8 O -0.769538 -0.775963 9 O -0.747803 -0.645024 10 O -0.713689 -0.695774 11 O -0.630215 -0.622405 12 O -0.608304 -0.580601 13 O -0.589037 -0.607422 14 O -0.566416 -0.447213 15 O -0.545830 -0.397943 16 O -0.537079 -0.418035 17 O -0.524255 -0.526291 18 O -0.518667 -0.456482 19 O -0.508425 -0.527219 20 O -0.492966 -0.484583 21 O -0.479040 -0.442362 22 O -0.451737 -0.429213 23 O -0.444389 -0.344896 24 O -0.431907 -0.332485 25 O -0.427392 -0.393410 26 O -0.396919 -0.391769 27 O -0.376925 -0.370692 28 O -0.344354 -0.280437 29 O -0.309078 -0.347168 30 V -0.028665 -0.303097 31 V -0.014581 -0.147801 32 V 0.018495 -0.117752 33 V 0.035288 -0.274697 34 V 0.045365 -0.225851 35 V 0.095671 -0.206081 36 V 0.104462 -0.060376 37 V 0.144113 -0.217414 38 V 0.146456 -0.212449 39 V 0.161865 -0.228305 40 V 0.172454 -0.199022 41 V 0.186862 -0.217654 42 V 0.192162 -0.204410 43 V 0.197233 -0.214994 44 V 0.210603 -0.220224 45 V 0.211532 -0.236417 46 V 0.215760 -0.255619 47 V 0.217405 -0.244371 48 V 0.218315 -0.242103 49 V 0.226622 -0.221611 50 V 0.228139 -0.214499 51 V 0.229493 -0.232394 52 V 0.237157 -0.243747 53 V 0.284784 -0.059669 54 V 0.294446 -0.120855 55 V 0.299469 -0.095517 56 V 0.306389 -0.101815 57 V 0.335965 -0.039912 Total kinetic energy from orbitals=-3.439519291223D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.146 -5.588 121.605 -21.500 2.659 53.039 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024771 -0.000015836 -0.000015678 2 6 -0.000021028 -0.000011876 0.000006793 3 6 0.000061646 0.000056622 -0.000043629 4 6 0.000000866 -0.000005210 0.000007727 5 6 -0.000019730 0.000010437 0.000004181 6 6 0.000012890 0.000010521 -0.000013205 7 1 0.000003288 0.000006394 0.000000381 8 1 0.000002185 -0.000003223 0.000004125 9 1 0.000007224 0.000003055 0.000000643 10 1 -0.000000833 -0.000004134 0.000001640 11 16 0.001773465 -0.000525018 0.002258107 12 8 -0.004349972 -0.002280724 -0.002679112 13 6 0.004362178 0.002267138 0.002694818 14 1 0.000006123 0.000008253 -0.000006480 15 1 -0.000009045 0.000009086 -0.000008191 16 6 -0.001830928 0.000456200 -0.002224895 17 1 -0.000006194 0.000005473 0.000004920 18 1 -0.000013286 0.000006366 -0.000004922 19 8 -0.000003618 0.000006474 0.000012777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004362178 RMS 0.001183034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005518755 RMS 0.001459798 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04210 0.00558 0.00697 0.00847 0.01073 Eigenvalues --- 0.01543 0.01698 0.01914 0.02225 0.02299 Eigenvalues --- 0.02383 0.02412 0.02820 0.03034 0.03282 Eigenvalues --- 0.03440 0.05805 0.06926 0.07738 0.08465 Eigenvalues --- 0.09069 0.10326 0.10710 0.10940 0.11155 Eigenvalues --- 0.11212 0.12862 0.14770 0.14850 0.16401 Eigenvalues --- 0.17556 0.19576 0.24119 0.26156 0.26257 Eigenvalues --- 0.26802 0.27218 0.27350 0.27779 0.28055 Eigenvalues --- 0.28155 0.39858 0.40423 0.42000 0.44798 Eigenvalues --- 0.48688 0.55328 0.64554 0.68520 0.70711 Eigenvalues --- 0.77046 Eigenvectors required to have negative eigenvalues: R15 D20 D26 D18 D29 1 -0.66290 -0.32886 0.30667 -0.24949 0.24660 R16 R13 A19 R7 D25 1 -0.17136 0.15752 -0.14287 0.11772 0.11678 RFO step: Lambda0=4.191758513D-05 Lambda=-1.87684559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06083226 RMS(Int)= 0.00139253 Iteration 2 RMS(Cart)= 0.00180723 RMS(Int)= 0.00028197 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00028196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55562 0.00020 0.00000 0.00216 0.00216 2.55778 R2 2.74054 0.00031 0.00000 -0.00177 -0.00177 2.73877 R3 2.05954 0.00000 0.00000 0.00048 0.00048 2.06002 R4 2.76705 -0.00010 0.00000 -0.00543 -0.00542 2.76163 R5 2.05850 0.00000 0.00000 0.00063 0.00063 2.05913 R6 2.76691 -0.00134 0.00000 -0.00418 -0.00418 2.76273 R7 2.57970 0.00023 0.00000 0.01378 0.01378 2.59348 R8 2.75907 -0.00016 0.00000 0.00108 0.00108 2.76015 R9 2.58458 -0.00121 0.00000 -0.00251 -0.00251 2.58208 R10 2.55637 0.00015 0.00000 0.00053 0.00053 2.55690 R11 2.06041 0.00000 0.00000 0.00012 0.00012 2.06053 R12 2.05518 0.00000 0.00000 0.00061 0.00061 2.05579 R13 2.73027 0.00024 0.00000 0.00938 0.00938 2.73966 R14 2.68286 -0.00001 0.00000 0.01064 0.01064 2.69350 R15 3.85882 0.00299 0.00000 0.15273 0.15275 4.01157 R16 4.06125 0.00052 0.00000 0.02441 0.02434 4.08558 R17 2.05039 -0.00036 0.00000 -0.00143 -0.00133 2.04906 R18 2.04761 0.00001 0.00000 -0.00121 -0.00121 2.04639 R19 2.04155 0.00000 0.00000 0.00363 0.00363 2.04519 R20 2.04192 0.00001 0.00000 0.00579 0.00579 2.04771 A1 2.10892 0.00002 0.00000 -0.00017 -0.00017 2.10875 A2 2.12220 -0.00001 0.00000 -0.00088 -0.00088 2.12132 A3 2.05206 -0.00002 0.00000 0.00104 0.00105 2.05311 A4 2.12386 -0.00038 0.00000 -0.00111 -0.00110 2.12276 A5 2.11942 0.00019 0.00000 -0.00099 -0.00099 2.11842 A6 2.03990 0.00019 0.00000 0.00210 0.00210 2.04200 A7 2.04865 0.00027 0.00000 0.00296 0.00293 2.05158 A8 2.10152 0.00133 0.00000 0.00054 0.00050 2.10202 A9 2.12778 -0.00169 0.00000 -0.00496 -0.00499 2.12279 A10 2.06062 0.00055 0.00000 -0.00061 -0.00061 2.06002 A11 2.11234 -0.00319 0.00000 0.00026 0.00025 2.11259 A12 2.10355 0.00255 0.00000 0.00008 0.00008 2.10364 A13 2.12518 -0.00048 0.00000 -0.00095 -0.00096 2.12422 A14 2.04015 0.00024 0.00000 0.00037 0.00038 2.04053 A15 2.11780 0.00023 0.00000 0.00059 0.00059 2.11839 A16 2.09862 0.00000 0.00000 0.00003 0.00002 2.09864 A17 2.05638 0.00000 0.00000 0.00056 0.00056 2.05694 A18 2.12817 0.00001 0.00000 -0.00060 -0.00060 2.12757 A19 2.31178 0.00002 0.00000 -0.03101 -0.03101 2.28077 A20 2.14733 -0.00484 0.00000 -0.03404 -0.03452 2.11281 A21 2.00308 -0.00328 0.00000 -0.02042 -0.01983 1.98325 A22 1.72231 -0.00552 0.00000 -0.02776 -0.02771 1.69461 A23 2.16056 0.00085 0.00000 0.00611 0.00553 2.16609 A24 2.13245 0.00037 0.00000 0.00219 0.00207 2.13452 A25 1.71420 0.00493 0.00000 0.04322 0.04326 1.75746 A26 1.97882 -0.00088 0.00000 -0.00154 -0.00187 1.97696 A27 2.12936 0.00001 0.00000 -0.00818 -0.00950 2.11986 A28 2.15802 0.00000 0.00000 -0.01137 -0.01269 2.14534 A29 1.96729 -0.00001 0.00000 -0.00160 -0.00300 1.96429 D1 -0.01282 -0.00031 0.00000 -0.00210 -0.00210 -0.01491 D2 3.13296 -0.00061 0.00000 -0.00384 -0.00384 3.12912 D3 3.13322 0.00007 0.00000 -0.00126 -0.00125 3.13196 D4 -0.00419 -0.00023 0.00000 -0.00300 -0.00300 -0.00719 D5 0.00379 0.00025 0.00000 -0.00297 -0.00297 0.00082 D6 -3.13251 0.00030 0.00000 -0.00083 -0.00083 -3.13334 D7 3.14111 -0.00011 0.00000 -0.00378 -0.00378 3.13733 D8 0.00481 -0.00006 0.00000 -0.00165 -0.00165 0.00317 D9 -0.00284 -0.00020 0.00000 0.00844 0.00845 0.00561 D10 3.03107 -0.00127 0.00000 -0.00684 -0.00687 3.02420 D11 3.13475 0.00009 0.00000 0.01010 0.01012 -3.13832 D12 -0.11453 -0.00098 0.00000 -0.00518 -0.00521 -0.11973 D13 0.02625 0.00075 0.00000 -0.00978 -0.00979 0.01646 D14 3.04461 0.00013 0.00000 -0.01222 -0.01223 3.03238 D15 -3.00594 0.00164 0.00000 0.00538 0.00536 -3.00057 D16 0.01242 0.00102 0.00000 0.00294 0.00293 0.01535 D17 0.01113 0.00049 0.00000 0.02745 0.02724 0.03837 D18 2.87974 0.00050 0.00000 -0.07213 -0.07195 2.80779 D19 3.04006 -0.00049 0.00000 0.01198 0.01179 3.05185 D20 -0.37452 -0.00048 0.00000 -0.08760 -0.08739 -0.46191 D21 -0.03620 -0.00083 0.00000 0.00530 0.00529 -0.03091 D22 3.11638 -0.00053 0.00000 0.00427 0.00427 3.12064 D23 -3.05521 0.00021 0.00000 0.00771 0.00770 -3.04751 D24 0.09737 0.00051 0.00000 0.00669 0.00668 0.10405 D25 -1.09068 0.00481 0.00000 0.06427 0.06424 -1.02645 D26 0.38207 0.00003 0.00000 -0.02095 -0.02093 0.36114 D27 -2.93164 0.00248 0.00000 0.02978 0.02979 -2.90185 D28 1.92465 0.00402 0.00000 0.06172 0.06169 1.98635 D29 -2.88577 -0.00076 0.00000 -0.02350 -0.02348 -2.90925 D30 0.08370 0.00169 0.00000 0.02724 0.02725 0.11094 D31 0.02130 0.00032 0.00000 0.00122 0.00122 0.02252 D32 -3.12580 0.00027 0.00000 -0.00101 -0.00100 -3.12681 D33 -3.13176 0.00001 0.00000 0.00229 0.00228 -3.12948 D34 0.00432 -0.00004 0.00000 0.00006 0.00006 0.00438 D35 -1.77926 -0.00058 0.00000 -0.00954 -0.00964 -1.78890 D36 -2.35432 0.00058 0.00000 0.00613 0.00623 -2.34809 D37 0.70545 -0.00014 0.00000 -0.00490 -0.00446 0.70099 D38 2.87837 0.00011 0.00000 0.00192 0.00173 2.88010 Item Value Threshold Converged? Maximum Force 0.005519 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.208577 0.001800 NO RMS Displacement 0.061552 0.001200 NO Predicted change in Energy=-9.682117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536853 -1.110728 -0.308900 2 6 0 1.475109 -1.386846 0.483859 3 6 0 0.521883 -0.350991 0.876324 4 6 0 0.750315 1.003130 0.374777 5 6 0 1.899215 1.226771 -0.498946 6 6 0 2.756978 0.229289 -0.815217 7 1 0 3.252014 -1.882640 -0.593598 8 1 0 1.294569 -2.393402 0.860120 9 1 0 2.040865 2.239040 -0.878667 10 1 0 3.621232 0.395426 -1.454705 11 16 0 -2.048008 -0.363759 -0.213786 12 8 0 -1.806643 1.057643 -0.366033 13 6 0 -0.161342 1.997694 0.590892 14 1 0 -0.910771 1.975865 1.374229 15 1 0 -0.128704 2.938775 0.056117 16 6 0 -0.618655 -0.680557 1.564855 17 1 0 -0.823335 -1.700486 1.863439 18 1 0 -1.193361 0.041795 2.132406 19 8 0 -1.789103 -1.450167 -1.099377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353517 0.000000 3 C 2.458061 1.461391 0.000000 4 C 2.850882 2.499842 1.461976 0.000000 5 C 2.430351 2.824317 2.505543 1.460608 0.000000 6 C 1.449296 2.437761 2.862462 2.457969 1.353054 7 H 1.090118 2.136380 3.458358 3.940040 3.392265 8 H 2.134275 1.089643 2.183747 3.473932 3.913862 9 H 3.433887 3.914538 3.477867 2.182685 1.090385 10 H 2.181111 3.397112 3.949279 3.458103 2.137746 11 S 4.646285 3.734404 2.791567 3.169449 4.265169 12 O 4.855003 4.179443 2.991611 2.662670 3.712095 13 C 4.213332 3.760923 2.462639 1.366375 2.455191 14 H 4.924032 4.218176 2.777529 2.168946 3.459183 15 H 4.861780 4.633161 3.452327 2.149637 2.711366 16 C 3.695028 2.459927 1.372412 2.474908 3.773174 17 H 4.044470 2.698973 2.145960 3.464395 4.643487 18 H 4.604648 3.446659 2.161963 2.791291 4.229918 19 O 4.410665 3.628460 3.232992 3.826284 4.596760 6 7 8 9 10 6 C 0.000000 7 H 2.180464 0.000000 8 H 3.438591 2.491138 0.000000 9 H 2.134465 4.305391 5.003984 0.000000 10 H 1.087880 2.463211 4.306894 2.495655 0.000000 11 S 4.878659 5.526436 4.055311 4.892393 5.852908 12 O 4.659890 5.855516 4.799029 4.057316 5.575444 13 C 3.690662 5.301981 4.633992 2.658489 4.589074 14 H 4.614822 6.007428 4.921212 3.722493 5.571330 15 H 4.053109 5.924308 5.577118 2.463834 4.776320 16 C 4.229357 4.591950 2.662877 4.644124 5.315273 17 H 4.870100 4.762214 2.443828 5.589512 5.929343 18 H 4.932425 5.558409 3.706574 4.935044 6.014377 19 O 4.854706 5.084850 3.773374 5.322370 5.727495 11 12 13 14 15 11 S 0.000000 12 O 1.449765 0.000000 13 C 3.127855 2.122832 0.000000 14 H 3.047777 2.161997 1.084315 0.000000 15 H 3.829270 2.555846 1.082905 1.810040 0.000000 16 C 2.303687 2.856744 2.886307 2.679225 3.951697 17 H 2.757087 3.680314 3.966629 3.709789 5.027094 18 H 2.529726 2.765910 2.695714 2.096501 3.719807 19 O 1.425337 2.612894 4.170655 4.316004 4.832691 16 17 18 19 16 C 0.000000 17 H 1.082267 0.000000 18 H 1.083603 1.801335 0.000000 19 O 3.010046 3.126282 3.609056 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496654 -1.190745 -0.221093 2 6 0 1.402147 -1.405300 0.545737 3 6 0 0.476812 -0.324679 0.879921 4 6 0 0.770359 1.005346 0.348659 5 6 0 1.952390 1.161997 -0.494929 6 6 0 2.781520 0.125357 -0.756990 7 1 0 3.190793 -1.995969 -0.462217 8 1 0 1.173115 -2.393455 0.943751 9 1 0 2.142892 2.157174 -0.897759 10 1 0 3.670089 0.241611 -1.373766 11 16 0 -2.058035 -0.275189 -0.288388 12 8 0 -1.759511 1.131564 -0.472098 13 6 0 -0.109719 2.038166 0.509062 14 1 0 -0.882524 2.066005 1.269151 15 1 0 -0.026118 2.961760 -0.050105 16 6 0 -0.695272 -0.592741 1.541643 17 1 0 -0.946591 -1.595600 1.861667 18 1 0 -1.259416 0.165960 2.071084 19 8 0 -1.813368 -1.395173 -1.135360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578906 0.8157836 0.6899426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2702201115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999672 0.020616 0.009585 0.011821 Ang= 2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532861538585E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217971 0.000251474 -0.000231784 2 6 -0.000353468 0.000276745 0.000397391 3 6 0.002639006 0.000661511 -0.000802766 4 6 0.000593395 -0.000997811 -0.000097892 5 6 -0.000227621 0.000117891 0.000238281 6 6 0.000076927 -0.000302306 0.000026918 7 1 -0.000002663 -0.000012008 -0.000007839 8 1 -0.000013021 -0.000030202 -0.000025277 9 1 0.000007357 0.000003040 0.000004658 10 1 0.000000409 0.000001952 -0.000003438 11 16 -0.001939057 -0.000024251 -0.001039292 12 8 -0.000088664 0.000940278 -0.000330721 13 6 -0.000580329 0.000386648 -0.000039670 14 1 0.000061111 0.000073327 0.000137408 15 1 0.000161543 0.000200589 0.000042033 16 6 -0.001480957 -0.000743491 0.000637758 17 1 0.000499395 -0.000522052 0.000956950 18 1 0.000298938 0.000304985 0.000823776 19 8 0.000129728 -0.000586319 -0.000686493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639006 RMS 0.000633279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006414335 RMS 0.001383140 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04828 0.00559 0.00690 0.00847 0.01073 Eigenvalues --- 0.01526 0.01578 0.01894 0.02188 0.02299 Eigenvalues --- 0.02357 0.02402 0.02808 0.03031 0.03221 Eigenvalues --- 0.03438 0.05800 0.06983 0.07822 0.08456 Eigenvalues --- 0.09078 0.10329 0.10712 0.10940 0.11155 Eigenvalues --- 0.11212 0.12854 0.14773 0.14886 0.16422 Eigenvalues --- 0.17655 0.20671 0.24451 0.26188 0.26257 Eigenvalues --- 0.26802 0.27217 0.27407 0.27792 0.28055 Eigenvalues --- 0.28372 0.39947 0.40508 0.42217 0.44796 Eigenvalues --- 0.48833 0.55664 0.64554 0.68524 0.70752 Eigenvalues --- 0.77635 Eigenvectors required to have negative eigenvalues: R15 D26 D29 D20 R16 1 -0.76561 0.30858 0.24576 -0.20722 -0.18232 R13 D18 R7 A19 R9 1 0.14882 -0.14564 0.10499 -0.10423 0.10255 RFO step: Lambda0=2.401690453D-04 Lambda=-4.29411875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01758623 RMS(Int)= 0.00012431 Iteration 2 RMS(Cart)= 0.00017588 RMS(Int)= 0.00003685 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55778 0.00008 0.00000 0.00127 0.00127 2.55904 R2 2.73877 -0.00052 0.00000 -0.00174 -0.00174 2.73703 R3 2.06002 0.00001 0.00000 -0.00001 -0.00001 2.06001 R4 2.76163 -0.00025 0.00000 -0.00194 -0.00194 2.75969 R5 2.05913 0.00002 0.00000 -0.00016 -0.00016 2.05896 R6 2.76273 0.00066 0.00000 -0.00474 -0.00474 2.75799 R7 2.59348 0.00201 0.00000 0.00418 0.00418 2.59766 R8 2.76015 -0.00004 0.00000 -0.00282 -0.00282 2.75733 R9 2.58208 0.00192 0.00000 0.00597 0.00597 2.58805 R10 2.55690 0.00002 0.00000 0.00144 0.00144 2.55835 R11 2.06053 0.00000 0.00000 -0.00006 -0.00006 2.06047 R12 2.05579 0.00000 0.00000 -0.00020 -0.00020 2.05559 R13 2.73966 0.00072 0.00000 0.00582 0.00582 2.74548 R14 2.69350 0.00090 0.00000 0.00119 0.00119 2.69469 R15 4.01157 0.00199 0.00000 -0.06126 -0.06127 3.95030 R16 4.08558 0.00020 0.00000 -0.00709 -0.00708 4.07850 R17 2.04906 0.00016 0.00000 0.00074 0.00076 2.04982 R18 2.04639 0.00016 0.00000 0.00105 0.00105 2.04745 R19 2.04519 0.00066 0.00000 0.00084 0.00084 2.04603 R20 2.04771 0.00048 0.00000 -0.00003 -0.00003 2.04769 A1 2.10875 -0.00010 0.00000 -0.00011 -0.00011 2.10864 A2 2.12132 0.00004 0.00000 -0.00052 -0.00052 2.12079 A3 2.05311 0.00006 0.00000 0.00064 0.00064 2.05374 A4 2.12276 0.00032 0.00000 -0.00073 -0.00073 2.12203 A5 2.11842 -0.00017 0.00000 -0.00025 -0.00025 2.11818 A6 2.04200 -0.00015 0.00000 0.00098 0.00098 2.04298 A7 2.05158 -0.00011 0.00000 0.00059 0.00059 2.05217 A8 2.10202 -0.00114 0.00000 0.00068 0.00068 2.10270 A9 2.12279 0.00135 0.00000 -0.00146 -0.00146 2.12132 A10 2.06002 -0.00045 0.00000 0.00149 0.00149 2.06150 A11 2.11259 0.00298 0.00000 -0.00113 -0.00113 2.11146 A12 2.10364 -0.00243 0.00000 -0.00020 -0.00020 2.10343 A13 2.12422 0.00044 0.00000 -0.00076 -0.00076 2.12346 A14 2.04053 -0.00021 0.00000 0.00132 0.00132 2.04185 A15 2.11839 -0.00022 0.00000 -0.00057 -0.00057 2.11782 A16 2.09864 -0.00008 0.00000 -0.00055 -0.00055 2.09809 A17 2.05694 0.00004 0.00000 0.00089 0.00089 2.05783 A18 2.12757 0.00004 0.00000 -0.00034 -0.00034 2.12723 A19 2.28077 -0.00037 0.00000 -0.00536 -0.00536 2.27540 A20 2.11281 0.00431 0.00000 0.00589 0.00579 2.11860 A21 1.98325 0.00294 0.00000 0.00211 0.00224 1.98549 A22 1.69461 0.00641 0.00000 0.01439 0.01443 1.70903 A23 2.16609 -0.00056 0.00000 -0.00297 -0.00314 2.16295 A24 2.13452 -0.00051 0.00000 -0.00220 -0.00227 2.13226 A25 1.75746 -0.00456 0.00000 -0.01378 -0.01376 1.74370 A26 1.97696 0.00088 0.00000 0.00233 0.00221 1.97916 A27 2.11986 -0.00027 0.00000 -0.00321 -0.00329 2.11656 A28 2.14534 -0.00031 0.00000 -0.00277 -0.00285 2.14249 A29 1.96429 0.00011 0.00000 -0.00125 -0.00134 1.96296 D1 -0.01491 0.00031 0.00000 -0.00005 -0.00005 -0.01496 D2 3.12912 0.00053 0.00000 -0.00093 -0.00093 3.12819 D3 3.13196 -0.00003 0.00000 0.00010 0.00010 3.13207 D4 -0.00719 0.00019 0.00000 -0.00078 -0.00078 -0.00797 D5 0.00082 -0.00021 0.00000 0.00045 0.00045 0.00127 D6 -3.13334 -0.00029 0.00000 0.00036 0.00036 -3.13298 D7 3.13733 0.00011 0.00000 0.00030 0.00030 3.13763 D8 0.00317 0.00004 0.00000 0.00021 0.00021 0.00338 D9 0.00561 0.00012 0.00000 -0.00204 -0.00204 0.00358 D10 3.02420 0.00112 0.00000 -0.00383 -0.00383 3.02037 D11 -3.13832 -0.00009 0.00000 -0.00119 -0.00119 -3.13951 D12 -0.11973 0.00091 0.00000 -0.00298 -0.00298 -0.12271 D13 0.01646 -0.00063 0.00000 0.00367 0.00367 0.02013 D14 3.03238 0.00003 0.00000 0.00502 0.00502 3.03740 D15 -3.00057 -0.00146 0.00000 0.00532 0.00532 -2.99525 D16 0.01535 -0.00080 0.00000 0.00667 0.00667 0.02202 D17 0.03837 0.00041 0.00000 0.01067 0.01066 0.04903 D18 2.80779 -0.00114 0.00000 -0.01374 -0.01373 2.79406 D19 3.05185 0.00134 0.00000 0.00896 0.00895 3.06080 D20 -0.46191 -0.00021 0.00000 -0.01545 -0.01544 -0.47735 D21 -0.03091 0.00075 0.00000 -0.00343 -0.00343 -0.03434 D22 3.12064 0.00050 0.00000 -0.00227 -0.00227 3.11837 D23 -3.04751 -0.00032 0.00000 -0.00470 -0.00470 -3.05221 D24 0.10405 -0.00056 0.00000 -0.00354 -0.00354 0.10051 D25 -1.02645 -0.00375 0.00000 -0.01182 -0.01181 -1.03826 D26 0.36114 -0.00045 0.00000 0.02613 0.02611 0.38725 D27 -2.90185 -0.00248 0.00000 -0.00427 -0.00426 -2.90611 D28 1.98635 -0.00292 0.00000 -0.01032 -0.01031 1.97603 D29 -2.90925 0.00038 0.00000 0.02762 0.02760 -2.88165 D30 0.11094 -0.00165 0.00000 -0.00277 -0.00277 0.10818 D31 0.02252 -0.00032 0.00000 0.00133 0.00133 0.02385 D32 -3.12681 -0.00025 0.00000 0.00143 0.00142 -3.12538 D33 -3.12948 -0.00007 0.00000 0.00013 0.00013 -3.12935 D34 0.00438 0.00001 0.00000 0.00022 0.00022 0.00460 D35 -1.78890 0.00020 0.00000 0.00690 0.00687 -1.78203 D36 -2.34809 -0.00039 0.00000 0.00193 0.00197 -2.34612 D37 0.70099 -0.00012 0.00000 -0.00273 -0.00263 0.69836 D38 2.88010 0.00007 0.00000 -0.00440 -0.00446 2.87565 Item Value Threshold Converged? Maximum Force 0.006414 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.065950 0.001800 NO RMS Displacement 0.017499 0.001200 NO Predicted change in Energy=-9.445738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545361 -1.110647 -0.301107 2 6 0 1.484817 -1.388706 0.493724 3 6 0 0.525741 -0.356698 0.878161 4 6 0 0.746352 0.993685 0.370385 5 6 0 1.890930 1.220416 -0.505715 6 6 0 2.756213 0.226553 -0.816110 7 1 0 3.265443 -1.880012 -0.580215 8 1 0 1.310801 -2.394069 0.875950 9 1 0 2.025623 2.230986 -0.892336 10 1 0 3.618905 0.395152 -1.456879 11 16 0 -2.060707 -0.340632 -0.227319 12 8 0 -1.801246 1.082508 -0.361930 13 6 0 -0.172034 1.986561 0.585782 14 1 0 -0.902770 1.971883 1.387295 15 1 0 -0.141884 2.926770 0.048207 16 6 0 -0.617278 -0.688572 1.565879 17 1 0 -0.810597 -1.707713 1.876115 18 1 0 -1.188216 0.033655 2.137353 19 8 0 -1.806344 -1.415268 -1.129451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354188 0.000000 3 C 2.457230 1.460363 0.000000 4 C 2.848781 2.497265 1.459466 0.000000 5 C 2.429815 2.823353 2.503227 1.459116 0.000000 6 C 1.448375 2.437452 2.861074 2.456788 1.353818 7 H 1.090111 2.136669 3.457357 3.937969 3.392269 8 H 2.134661 1.089557 2.183393 3.471467 3.912807 9 H 3.433102 3.913541 3.475689 2.182181 1.090353 10 H 2.180765 3.397254 3.947829 3.456689 2.138146 11 S 4.670571 3.766843 2.812838 3.165001 4.257911 12 O 4.868944 4.199673 3.003999 2.652250 3.697547 13 C 4.214678 3.761124 2.462364 1.369537 2.456454 14 H 4.923647 4.218127 2.778875 2.170386 3.457303 15 H 4.862515 4.633355 3.451914 2.151646 2.711237 16 C 3.696765 2.461404 1.374624 2.473598 3.771850 17 H 4.044655 2.698462 2.146381 3.462494 4.641692 18 H 4.603815 3.445248 2.162310 2.790409 4.227925 19 O 4.440302 3.669761 3.254181 3.816912 4.583199 6 7 8 9 10 6 C 0.000000 7 H 2.180041 0.000000 8 H 3.438015 2.491044 0.000000 9 H 2.134789 4.305215 5.002894 0.000000 10 H 1.087772 2.463706 4.306878 2.495504 0.000000 11 S 4.885805 5.555367 4.098887 4.873762 5.857575 12 O 4.659331 5.873288 4.827398 4.030541 5.572199 13 C 3.692907 5.303413 4.633888 2.659751 4.590889 14 H 4.614035 6.006845 4.921677 3.720126 5.569645 15 H 4.054280 5.925365 5.577346 2.463093 4.776809 16 C 4.229867 4.593558 2.664997 4.642367 5.315710 17 H 4.869455 4.762074 2.443715 5.587648 5.928860 18 H 4.931396 5.557191 3.705410 4.933157 6.013118 19 O 4.859083 5.122565 3.833572 5.294843 5.728713 11 12 13 14 15 11 S 0.000000 12 O 1.452848 0.000000 13 C 3.105486 2.090407 0.000000 14 H 3.048855 2.158248 1.084718 0.000000 15 H 3.799173 2.514557 1.083462 1.812157 0.000000 16 C 2.328113 2.873144 2.883604 2.681682 3.949688 17 H 2.802877 3.711544 3.964893 3.713066 5.026615 18 H 2.548138 2.778905 2.693295 2.097806 3.718798 19 O 1.425968 2.613043 4.145532 4.315465 4.796937 16 17 18 19 16 C 0.000000 17 H 1.082712 0.000000 18 H 1.083588 1.800889 0.000000 19 O 3.034266 3.179694 3.626771 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521134 -1.163361 -0.234459 2 6 0 1.434818 -1.401129 0.538333 3 6 0 0.492296 -0.339373 0.880366 4 6 0 0.758553 0.995790 0.354544 5 6 0 1.929588 1.178737 -0.496470 6 6 0 2.777492 0.158729 -0.767517 7 1 0 3.228688 -1.954890 -0.481831 8 1 0 1.226720 -2.394848 0.933749 9 1 0 2.098623 2.178531 -0.897355 10 1 0 3.659586 0.294685 -1.389347 11 16 0 -2.064977 -0.280884 -0.289673 12 8 0 -1.767285 1.132867 -0.442815 13 6 0 -0.140107 2.014364 0.529325 14 1 0 -0.890489 2.031996 1.312414 15 1 0 -0.073571 2.943606 -0.023821 16 6 0 -0.675136 -0.630889 1.544980 17 1 0 -0.901091 -1.639224 1.868197 18 1 0 -1.241992 0.115247 2.089147 19 8 0 -1.815050 -1.377637 -1.166059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591078 0.8105338 0.6893670 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1063126099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007092 -0.001746 -0.004294 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540967719957E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052578 0.000051237 -0.000048043 2 6 -0.000059964 0.000028964 0.000054734 3 6 0.000145857 0.000080808 -0.000327039 4 6 0.000038557 -0.000011200 -0.000011728 5 6 -0.000046071 0.000010038 -0.000001954 6 6 0.000016581 -0.000068050 0.000019542 7 1 0.000001252 -0.000001323 -0.000003415 8 1 0.000002561 0.000000852 0.000004753 9 1 -0.000004147 0.000001213 -0.000008582 10 1 0.000002269 -0.000000211 -0.000004853 11 16 0.000365935 -0.000237053 0.000477229 12 8 0.000416852 0.000230720 0.000284272 13 6 -0.000204277 0.000032336 -0.000062453 14 1 -0.000013716 -0.000003883 -0.000036020 15 1 -0.000058212 -0.000083148 -0.000046173 16 6 -0.000424798 -0.000011926 -0.000153244 17 1 -0.000156658 0.000039538 -0.000122594 18 1 -0.000101059 -0.000028174 -0.000056464 19 8 0.000026458 -0.000030737 0.000042029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477229 RMS 0.000145602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001982933 RMS 0.000408509 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08707 0.00552 0.00694 0.00846 0.01074 Eigenvalues --- 0.01560 0.01658 0.01906 0.02227 0.02299 Eigenvalues --- 0.02381 0.02490 0.02815 0.03031 0.03213 Eigenvalues --- 0.03439 0.05822 0.07083 0.07877 0.08462 Eigenvalues --- 0.09114 0.10331 0.10712 0.10940 0.11155 Eigenvalues --- 0.11212 0.12873 0.14774 0.14906 0.16430 Eigenvalues --- 0.17683 0.21558 0.24937 0.26250 0.26260 Eigenvalues --- 0.26802 0.27224 0.27467 0.27805 0.28055 Eigenvalues --- 0.28826 0.39987 0.40602 0.42476 0.44794 Eigenvalues --- 0.48967 0.55950 0.64554 0.68516 0.70779 Eigenvalues --- 0.77969 Eigenvectors required to have negative eigenvalues: R15 D26 D29 D20 D18 1 -0.72208 0.30382 0.25090 -0.23786 -0.16805 R13 R16 A22 R7 D15 1 0.15970 -0.15174 -0.12677 0.12143 0.11679 RFO step: Lambda0=3.709570953D-05 Lambda=-3.59110463D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370009 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55904 0.00010 0.00000 -0.00015 -0.00015 2.55889 R2 2.73703 0.00003 0.00000 0.00028 0.00028 2.73732 R3 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R4 2.75969 -0.00007 0.00000 0.00015 0.00015 2.75983 R5 2.05896 0.00000 0.00000 0.00008 0.00008 2.05904 R6 2.75799 -0.00032 0.00000 0.00108 0.00108 2.75907 R7 2.59766 0.00040 0.00000 -0.00008 -0.00008 2.59759 R8 2.75733 -0.00006 0.00000 0.00076 0.00076 2.75809 R9 2.58805 -0.00032 0.00000 -0.00150 -0.00150 2.58655 R10 2.55835 0.00007 0.00000 -0.00030 -0.00030 2.55805 R11 2.06047 0.00000 0.00000 0.00003 0.00003 2.06050 R12 2.05559 0.00000 0.00000 0.00008 0.00008 2.05567 R13 2.74548 0.00024 0.00000 -0.00126 -0.00126 2.74423 R14 2.69469 0.00000 0.00000 0.00005 0.00005 2.69474 R15 3.95030 -0.00085 0.00000 0.01932 0.01932 3.96962 R16 4.07850 -0.00012 0.00000 0.00185 0.00185 4.08034 R17 2.04982 -0.00002 0.00000 -0.00026 -0.00026 2.04956 R18 2.04745 -0.00005 0.00000 -0.00033 -0.00033 2.04712 R19 2.04603 -0.00004 0.00000 0.00009 0.00009 2.04612 R20 2.04769 0.00000 0.00000 0.00031 0.00031 2.04800 A1 2.10864 0.00001 0.00000 -0.00004 -0.00004 2.10860 A2 2.12079 0.00000 0.00000 0.00011 0.00011 2.12090 A3 2.05374 -0.00001 0.00000 -0.00007 -0.00007 2.05367 A4 2.12203 -0.00008 0.00000 0.00020 0.00020 2.12223 A5 2.11818 0.00004 0.00000 -0.00006 -0.00006 2.11811 A6 2.04298 0.00004 0.00000 -0.00014 -0.00014 2.04284 A7 2.05217 0.00005 0.00000 0.00000 0.00000 2.05217 A8 2.10270 0.00031 0.00000 -0.00037 -0.00037 2.10234 A9 2.12132 -0.00039 0.00000 0.00049 0.00049 2.12181 A10 2.06150 0.00015 0.00000 -0.00050 -0.00050 2.06101 A11 2.11146 -0.00088 0.00000 0.00089 0.00089 2.11235 A12 2.10343 0.00070 0.00000 -0.00028 -0.00028 2.10315 A13 2.12346 -0.00013 0.00000 0.00022 0.00022 2.12367 A14 2.04185 0.00006 0.00000 -0.00032 -0.00032 2.04153 A15 2.11782 0.00006 0.00000 0.00010 0.00010 2.11793 A16 2.09809 0.00000 0.00000 0.00014 0.00014 2.09823 A17 2.05783 0.00000 0.00000 -0.00018 -0.00018 2.05766 A18 2.12723 0.00000 0.00000 0.00004 0.00004 2.12727 A19 2.27540 0.00010 0.00000 0.00091 0.00091 2.27632 A20 2.11860 -0.00116 0.00000 -0.00002 -0.00003 2.11857 A21 1.98549 -0.00081 0.00000 0.00111 0.00112 1.98661 A22 1.70903 -0.00198 0.00000 -0.00416 -0.00416 1.70488 A23 2.16295 0.00018 0.00000 0.00100 0.00098 2.16394 A24 2.13226 0.00013 0.00000 0.00057 0.00056 2.13282 A25 1.74370 0.00137 0.00000 0.00361 0.00361 1.74731 A26 1.97916 -0.00024 0.00000 -0.00038 -0.00039 1.97877 A27 2.11656 0.00011 0.00000 0.00088 0.00087 2.11744 A28 2.14249 0.00006 0.00000 0.00021 0.00021 2.14270 A29 1.96296 -0.00009 0.00000 -0.00004 -0.00004 1.96292 D1 -0.01496 -0.00009 0.00000 0.00020 0.00020 -0.01476 D2 3.12819 -0.00017 0.00000 0.00006 0.00006 3.12824 D3 3.13207 0.00002 0.00000 0.00020 0.00020 3.13227 D4 -0.00797 -0.00006 0.00000 0.00006 0.00006 -0.00791 D5 0.00127 0.00007 0.00000 0.00007 0.00007 0.00134 D6 -3.13298 0.00009 0.00000 0.00009 0.00009 -3.13289 D7 3.13763 -0.00003 0.00000 0.00006 0.00006 3.13769 D8 0.00338 -0.00001 0.00000 0.00009 0.00009 0.00346 D9 0.00358 -0.00006 0.00000 -0.00004 -0.00004 0.00354 D10 3.02037 -0.00035 0.00000 0.00104 0.00104 3.02141 D11 -3.13951 0.00002 0.00000 0.00010 0.00010 -3.13941 D12 -0.12271 -0.00027 0.00000 0.00118 0.00118 -0.12154 D13 0.02013 0.00022 0.00000 -0.00037 -0.00037 0.01976 D14 3.03740 0.00002 0.00000 0.00063 0.00063 3.03803 D15 -2.99525 0.00046 0.00000 -0.00140 -0.00140 -2.99665 D16 0.02202 0.00026 0.00000 -0.00039 -0.00039 0.02162 D17 0.04903 -0.00003 0.00000 -0.00082 -0.00082 0.04821 D18 2.79406 0.00023 0.00000 0.00243 0.00243 2.79649 D19 3.06080 -0.00030 0.00000 0.00026 0.00026 3.06106 D20 -0.47735 -0.00004 0.00000 0.00351 0.00351 -0.47384 D21 -0.03434 -0.00024 0.00000 0.00065 0.00065 -0.03370 D22 3.11837 -0.00016 0.00000 0.00033 0.00033 3.11870 D23 -3.05221 0.00007 0.00000 -0.00044 -0.00044 -3.05264 D24 0.10051 0.00015 0.00000 -0.00076 -0.00076 0.09975 D25 -1.03826 0.00112 0.00000 0.00247 0.00247 -1.03579 D26 0.38725 0.00020 0.00000 -0.00946 -0.00946 0.37779 D27 -2.90611 0.00078 0.00000 0.00075 0.00075 -2.90536 D28 1.97603 0.00087 0.00000 0.00348 0.00348 1.97951 D29 -2.88165 -0.00005 0.00000 -0.00844 -0.00844 -2.89009 D30 0.10818 0.00053 0.00000 0.00176 0.00176 0.10994 D31 0.02385 0.00010 0.00000 -0.00049 -0.00049 0.02336 D32 -3.12538 0.00008 0.00000 -0.00052 -0.00052 -3.12590 D33 -3.12935 0.00001 0.00000 -0.00016 -0.00016 -3.12951 D34 0.00460 -0.00001 0.00000 -0.00018 -0.00018 0.00442 D35 -1.78203 -0.00002 0.00000 -0.00031 -0.00031 -1.78235 D36 -2.34612 0.00012 0.00000 0.00060 0.00061 -2.34551 D37 0.69836 0.00007 0.00000 -0.00012 -0.00011 0.69825 D38 2.87565 0.00000 0.00000 0.00025 0.00024 2.87589 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.014424 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy= 6.008421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544033 -1.110530 -0.302546 2 6 0 1.483127 -1.388123 0.491827 3 6 0 0.525077 -0.355498 0.877456 4 6 0 0.747279 0.995792 0.371141 5 6 0 1.892950 1.221809 -0.504388 6 6 0 2.756698 0.227177 -0.815911 7 1 0 3.263157 -1.880442 -0.582626 8 1 0 1.307809 -2.393771 0.872826 9 1 0 2.029114 2.232723 -0.889633 10 1 0 3.619682 0.395246 -1.456498 11 16 0 -2.060620 -0.346357 -0.225489 12 8 0 -1.804165 1.076404 -0.362653 13 6 0 -0.168471 1.989784 0.587558 14 1 0 -0.904807 1.972876 1.383699 15 1 0 -0.137437 2.930185 0.050720 16 6 0 -0.617572 -0.687291 1.565748 17 1 0 -0.812336 -1.706452 1.875169 18 1 0 -1.189200 0.035223 2.136480 19 8 0 -1.805210 -1.422901 -1.125089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354108 0.000000 3 C 2.457368 1.460440 0.000000 4 C 2.849346 2.497817 1.460039 0.000000 5 C 2.429908 2.823499 2.503691 1.459520 0.000000 6 C 1.448526 2.437489 2.861316 2.457158 1.353662 7 H 1.090114 2.136664 3.457510 3.938533 3.392278 8 H 2.134587 1.089598 2.183403 3.472034 3.912995 9 H 3.433242 3.913702 3.476149 2.182350 1.090367 10 H 2.180822 3.397240 3.948105 3.457111 2.138065 11 S 4.668268 3.762707 2.811121 3.168853 4.262352 12 O 4.867557 4.196465 3.002263 2.656090 3.702687 13 C 4.214488 3.761276 2.462802 1.368741 2.455930 14 H 4.923953 4.218292 2.778881 2.170105 3.457806 15 H 4.862351 4.633421 3.452264 2.151108 2.710934 16 C 3.696674 2.461180 1.374584 2.474403 3.772645 17 H 4.045093 2.698911 2.146901 3.463614 4.642799 18 H 4.604197 3.445596 2.162534 2.790890 4.228691 19 O 4.437350 3.664532 3.252657 3.821516 4.588698 6 7 8 9 10 6 C 0.000000 7 H 2.180133 0.000000 8 H 3.438092 2.491031 0.000000 9 H 2.134720 4.305257 5.003098 0.000000 10 H 1.087815 2.463639 4.306870 2.495509 0.000000 11 S 4.887135 5.551898 4.092006 4.880436 5.859282 12 O 4.661340 5.871037 4.822126 4.038416 5.574817 13 C 3.692306 5.303211 4.634257 2.659040 4.590296 14 H 4.614366 6.007198 4.921816 3.720679 5.570156 15 H 4.053803 5.925141 5.577553 2.462653 4.776354 16 C 4.230159 4.593384 2.664453 4.643309 5.316030 17 H 4.870198 4.762423 2.443791 5.588834 5.929580 18 H 4.931893 5.557589 3.705656 4.933955 6.013689 19 O 4.861003 5.117808 3.824283 5.302930 5.731051 11 12 13 14 15 11 S 0.000000 12 O 1.452181 0.000000 13 C 3.114294 2.100633 0.000000 14 H 3.050283 2.159225 1.084581 0.000000 15 H 3.809285 2.526928 1.083288 1.811665 0.000000 16 C 2.325328 2.870078 2.885355 2.681816 3.951198 17 H 2.796576 3.706192 3.966694 3.713159 5.028171 18 H 2.546345 2.776312 2.694690 2.098109 3.719867 19 O 1.425995 2.613012 4.154334 4.316948 4.807635 16 17 18 19 16 C 0.000000 17 H 1.082758 0.000000 18 H 1.083753 1.801038 0.000000 19 O 3.031866 3.172972 3.625387 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.516359 -1.170307 -0.231643 2 6 0 1.428440 -1.402092 0.540571 3 6 0 0.490031 -0.335844 0.880257 4 6 0 0.762406 0.997929 0.352456 5 6 0 1.935646 1.174149 -0.497634 6 6 0 2.779005 0.150002 -0.766461 7 1 0 3.220648 -1.965263 -0.477349 8 1 0 1.215682 -2.394344 0.937301 9 1 0 2.109529 2.172642 -0.899726 10 1 0 3.662217 0.280961 -1.387852 11 16 0 -2.065756 -0.279433 -0.289005 12 8 0 -1.766481 1.132604 -0.448426 13 6 0 -0.130537 2.020851 0.524899 14 1 0 -0.886915 2.040787 1.301951 15 1 0 -0.059842 2.948548 -0.029983 16 6 0 -0.678404 -0.621800 1.545441 17 1 0 -0.909162 -1.628534 1.870406 18 1 0 -1.243953 0.127882 2.086413 19 8 0 -1.817742 -1.381238 -1.159624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6581501 0.8106601 0.6888264 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0700921264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001744 0.000155 0.001143 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540842655619E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010928 -0.000009351 0.000005219 2 6 0.000016356 -0.000012595 -0.000013690 3 6 -0.000121853 -0.000023606 0.000000975 4 6 0.000028470 0.000068640 0.000026914 5 6 -0.000002150 -0.000009762 -0.000015788 6 6 0.000002478 0.000013390 0.000001336 7 1 0.000000976 -0.000000014 0.000001231 8 1 0.000002979 0.000002525 0.000004194 9 1 -0.000002360 -0.000001593 -0.000005681 10 1 -0.000000208 0.000000591 0.000000918 11 16 0.000128704 -0.000024988 0.000090393 12 8 0.000089011 0.000040779 0.000079441 13 6 -0.000112019 -0.000095670 -0.000076864 14 1 0.000017020 0.000008631 0.000007049 15 1 0.000004281 -0.000001436 -0.000002626 16 6 0.000018331 0.000017619 -0.000049949 17 1 -0.000033297 0.000028213 -0.000045350 18 1 -0.000027996 -0.000020914 -0.000046360 19 8 0.000002205 0.000019543 0.000038638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128704 RMS 0.000042873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000460435 RMS 0.000100111 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06418 0.00522 0.00694 0.00843 0.01074 Eigenvalues --- 0.01555 0.01741 0.01918 0.02251 0.02298 Eigenvalues --- 0.02384 0.02691 0.02844 0.03027 0.03186 Eigenvalues --- 0.03448 0.05835 0.07049 0.07836 0.08461 Eigenvalues --- 0.09103 0.10328 0.10712 0.10940 0.11155 Eigenvalues --- 0.11212 0.12874 0.14773 0.14892 0.16428 Eigenvalues --- 0.17669 0.21090 0.24678 0.26215 0.26257 Eigenvalues --- 0.26802 0.27222 0.27432 0.27795 0.28055 Eigenvalues --- 0.28561 0.39993 0.40595 0.42393 0.44799 Eigenvalues --- 0.48946 0.55945 0.64554 0.68513 0.70778 Eigenvalues --- 0.78051 Eigenvectors required to have negative eigenvalues: R15 D20 D26 D29 D18 1 -0.68754 -0.28837 0.28278 0.24505 -0.21913 R16 R13 A19 R7 A22 1 -0.16385 0.16229 -0.13149 0.12721 -0.11789 RFO step: Lambda0=2.381415529D-06 Lambda=-2.04229263D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077620 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00000 0.00000 -0.00015 -0.00015 2.55875 R2 2.73732 0.00003 0.00000 0.00020 0.00020 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75983 0.00001 0.00000 0.00026 0.00026 2.76009 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75907 -0.00004 0.00000 0.00054 0.00054 2.75961 R7 2.59759 -0.00004 0.00000 -0.00051 -0.00051 2.59708 R8 2.75809 -0.00001 0.00000 0.00025 0.00025 2.75834 R9 2.58655 -0.00010 0.00000 -0.00055 -0.00055 2.58600 R10 2.55805 0.00000 0.00000 -0.00015 -0.00015 2.55790 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.74423 -0.00001 0.00000 -0.00063 -0.00063 2.74360 R14 2.69474 -0.00004 0.00000 -0.00021 -0.00021 2.69453 R15 3.96962 -0.00025 0.00000 0.00446 0.00446 3.97408 R16 4.08034 -0.00003 0.00000 0.00109 0.00109 4.08143 R17 2.04956 -0.00001 0.00000 -0.00008 -0.00008 2.04948 R18 2.04712 0.00000 0.00000 -0.00002 -0.00002 2.04710 R19 2.04612 -0.00003 0.00000 -0.00008 -0.00008 2.04604 R20 2.04800 -0.00002 0.00000 -0.00005 -0.00005 2.04795 A1 2.10860 0.00001 0.00000 0.00002 0.00002 2.10862 A2 2.12090 0.00000 0.00000 0.00006 0.00006 2.12096 A3 2.05367 0.00000 0.00000 -0.00007 -0.00007 2.05360 A4 2.12223 -0.00002 0.00000 0.00009 0.00009 2.12232 A5 2.11811 0.00001 0.00000 0.00003 0.00003 2.11814 A6 2.04284 0.00001 0.00000 -0.00012 -0.00012 2.04272 A7 2.05217 0.00000 0.00000 -0.00011 -0.00011 2.05206 A8 2.10234 0.00006 0.00000 -0.00011 -0.00011 2.10223 A9 2.12181 -0.00007 0.00000 0.00028 0.00028 2.12209 A10 2.06101 0.00003 0.00000 -0.00014 -0.00014 2.06087 A11 2.11235 -0.00021 0.00000 0.00010 0.00010 2.11245 A12 2.10315 0.00017 0.00000 0.00001 0.00001 2.10317 A13 2.12367 -0.00003 0.00000 0.00010 0.00010 2.12377 A14 2.04153 0.00002 0.00000 -0.00012 -0.00012 2.04141 A15 2.11793 0.00001 0.00000 0.00003 0.00003 2.11795 A16 2.09823 0.00000 0.00000 0.00004 0.00004 2.09827 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05757 A18 2.12727 0.00000 0.00000 0.00004 0.00004 2.12732 A19 2.27632 0.00003 0.00000 0.00081 0.00081 2.27712 A20 2.11857 -0.00033 0.00000 -0.00052 -0.00052 2.11805 A21 1.98661 -0.00023 0.00000 0.00011 0.00011 1.98672 A22 1.70488 -0.00046 0.00000 -0.00060 -0.00060 1.70427 A23 2.16394 0.00005 0.00000 0.00024 0.00024 2.16418 A24 2.13282 0.00003 0.00000 0.00011 0.00011 2.13293 A25 1.74731 0.00033 0.00000 0.00088 0.00088 1.74819 A26 1.97877 -0.00006 0.00000 -0.00020 -0.00020 1.97857 A27 2.11744 0.00002 0.00000 0.00040 0.00040 2.11783 A28 2.14270 0.00003 0.00000 0.00049 0.00049 2.14318 A29 1.96292 -0.00002 0.00000 0.00007 0.00007 1.96299 D1 -0.01476 -0.00002 0.00000 0.00006 0.00006 -0.01470 D2 3.12824 -0.00004 0.00000 0.00016 0.00016 3.12840 D3 3.13227 0.00000 0.00000 0.00002 0.00002 3.13229 D4 -0.00791 -0.00001 0.00000 0.00012 0.00012 -0.00779 D5 0.00134 0.00002 0.00000 0.00018 0.00018 0.00152 D6 -3.13289 0.00002 0.00000 0.00019 0.00019 -3.13270 D7 3.13769 -0.00001 0.00000 0.00022 0.00022 3.13792 D8 0.00346 0.00000 0.00000 0.00023 0.00023 0.00370 D9 0.00354 -0.00002 0.00000 -0.00043 -0.00043 0.00311 D10 3.02141 -0.00009 0.00000 0.00012 0.00012 3.02153 D11 -3.13941 0.00000 0.00000 -0.00052 -0.00052 -3.13993 D12 -0.12154 -0.00007 0.00000 0.00002 0.00002 -0.12152 D13 0.01976 0.00006 0.00000 0.00055 0.00055 0.02031 D14 3.03803 0.00001 0.00000 0.00028 0.00028 3.03831 D15 -2.99665 0.00012 0.00000 0.00003 0.00003 -2.99662 D16 0.02162 0.00007 0.00000 -0.00025 -0.00025 0.02138 D17 0.04821 -0.00001 0.00000 -0.00092 -0.00092 0.04729 D18 2.79649 0.00008 0.00000 0.00211 0.00211 2.79860 D19 3.06106 -0.00008 0.00000 -0.00038 -0.00038 3.06068 D20 -0.47384 0.00001 0.00000 0.00265 0.00265 -0.47119 D21 -0.03370 -0.00006 0.00000 -0.00034 -0.00034 -0.03403 D22 3.11870 -0.00004 0.00000 -0.00043 -0.00043 3.11827 D23 -3.05264 0.00001 0.00000 -0.00007 -0.00007 -3.05271 D24 0.09975 0.00004 0.00000 -0.00016 -0.00016 0.09959 D25 -1.03579 0.00026 0.00000 0.00018 0.00018 -1.03561 D26 0.37779 0.00008 0.00000 -0.00193 -0.00193 0.37586 D27 -2.90536 0.00017 0.00000 -0.00052 -0.00052 -2.90588 D28 1.97951 0.00020 0.00000 -0.00011 -0.00011 1.97940 D29 -2.89009 0.00001 0.00000 -0.00222 -0.00222 -2.89231 D30 0.10994 0.00011 0.00000 -0.00081 -0.00081 0.10913 D31 0.02336 0.00003 0.00000 -0.00003 -0.00003 0.02333 D32 -3.12590 0.00002 0.00000 -0.00004 -0.00004 -3.12594 D33 -3.12951 0.00000 0.00000 0.00006 0.00006 -3.12945 D34 0.00442 0.00000 0.00000 0.00006 0.00006 0.00447 D35 -1.78235 0.00000 0.00000 0.00044 0.00044 -1.78191 D36 -2.34551 0.00004 0.00000 0.00072 0.00072 -2.34479 D37 0.69825 0.00001 0.00000 -0.00061 -0.00061 0.69764 D38 2.87589 -0.00001 0.00000 -0.00042 -0.00042 2.87546 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002423 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy= 1.696103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543695 -1.110587 -0.302718 2 6 0 1.482978 -1.388046 0.491821 3 6 0 0.524910 -0.355328 0.877670 4 6 0 0.747479 0.996288 0.371568 5 6 0 1.893053 1.221943 -0.504403 6 6 0 2.756431 0.227180 -0.816192 7 1 0 3.262739 -1.880525 -0.582929 8 1 0 1.307688 -2.393634 0.873003 9 1 0 2.029237 2.232821 -0.889748 10 1 0 3.619237 0.395008 -1.457089 11 16 0 -2.060153 -0.347063 -0.225942 12 8 0 -1.805034 1.075608 -0.363004 13 6 0 -0.167681 1.990368 0.588245 14 1 0 -0.905121 1.973004 1.383297 15 1 0 -0.136173 2.931084 0.052002 16 6 0 -0.617266 -0.687186 1.566183 17 1 0 -0.812563 -1.706347 1.875126 18 1 0 -1.190203 0.035268 2.135625 19 8 0 -1.804146 -1.424001 -1.124725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457484 1.460576 0.000000 4 C 2.849557 2.498093 1.460323 0.000000 5 C 2.429960 2.823591 2.503942 1.459652 0.000000 6 C 1.448631 2.437527 2.861498 2.457273 1.353583 7 H 1.090113 2.136626 3.457641 3.938737 3.392272 8 H 2.134536 1.089602 2.183450 3.472296 3.913092 9 H 3.433314 3.913797 3.476389 2.182392 1.090372 10 H 2.180866 3.397224 3.948286 3.457241 2.138023 11 S 4.667363 3.761995 2.810796 3.169291 4.262295 12 O 4.867702 4.196586 3.002580 2.657294 3.703682 13 C 4.214415 3.761337 2.462872 1.368452 2.455806 14 H 4.923973 4.218341 2.778808 2.169944 3.457930 15 H 4.862368 4.633570 3.452428 2.150906 2.710813 16 C 3.696448 2.460992 1.374316 2.474615 3.772771 17 H 4.045046 2.698954 2.146859 3.463907 4.642994 18 H 4.604399 3.445839 2.162551 2.791070 4.228997 19 O 4.435949 3.663291 3.252100 3.821974 4.588584 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438154 2.491032 0.000000 9 H 2.134670 4.305261 5.003200 0.000000 10 H 1.087818 2.463594 4.306867 2.495502 0.000000 11 S 4.886474 5.550867 4.091270 4.880527 5.858486 12 O 4.661778 5.871065 4.822073 4.039584 5.575208 13 C 3.692114 5.303135 4.634358 2.658890 4.590132 14 H 4.614392 6.007227 4.921834 3.720846 5.570249 15 H 4.053642 5.925143 5.577759 2.462411 4.776206 16 C 4.230083 4.593166 2.664190 4.643492 5.315945 17 H 4.870260 4.762400 2.443783 5.589043 5.929603 18 H 4.932137 5.557831 3.705838 4.934260 6.013960 19 O 4.860088 5.116179 3.822908 5.303055 5.729951 11 12 13 14 15 11 S 0.000000 12 O 1.451848 0.000000 13 C 3.115755 2.102994 0.000000 14 H 3.050649 2.159799 1.084540 0.000000 15 H 3.811194 2.529846 1.083280 1.811503 0.000000 16 C 2.325794 2.870540 2.885790 2.681962 3.951718 17 H 2.796180 3.705873 3.967069 3.713231 5.028623 18 H 2.545582 2.775513 2.694876 2.098116 3.719975 19 O 1.425885 2.613095 4.155743 4.317183 4.809739 16 17 18 19 16 C 0.000000 17 H 1.082716 0.000000 18 H 1.083726 1.801025 0.000000 19 O 3.031925 3.172076 3.624400 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515536 -1.171076 -0.231275 2 6 0 1.427727 -1.402029 0.541207 3 6 0 0.489633 -0.335228 0.880616 4 6 0 0.762807 0.998536 0.352420 5 6 0 1.936012 1.173625 -0.498179 6 6 0 2.778681 0.148960 -0.766805 7 1 0 3.219497 -1.966394 -0.476744 8 1 0 1.214678 -2.393967 0.938573 9 1 0 2.110237 2.171839 -0.900826 10 1 0 3.661761 0.279111 -1.388559 11 16 0 -2.065502 -0.279449 -0.289320 12 8 0 -1.767117 1.132369 -0.449316 13 6 0 -0.129226 2.021899 0.524663 14 1 0 -0.886691 2.041981 1.300595 15 1 0 -0.057766 2.949633 -0.030042 16 6 0 -0.678430 -0.620583 1.546158 17 1 0 -0.910031 -1.627089 1.871091 18 1 0 -1.245021 0.129476 2.085461 19 8 0 -1.817268 -1.382124 -1.158592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575521 0.8107643 0.6888565 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623514865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000273 0.000016 0.000088 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824566059E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002734 -0.000002213 0.000001873 2 6 0.000003698 -0.000001444 -0.000002016 3 6 -0.000021194 -0.000004812 0.000018061 4 6 -0.000004313 0.000001457 -0.000000780 5 6 0.000002037 0.000000149 -0.000000278 6 6 -0.000000019 0.000002660 0.000000422 7 1 -0.000000026 0.000000086 0.000000285 8 1 0.000000176 0.000000341 -0.000000090 9 1 -0.000000443 -0.000000319 -0.000000791 10 1 -0.000000133 0.000000108 0.000000053 11 16 -0.000000851 -0.000002058 -0.000009139 12 8 0.000005840 -0.000008328 0.000010914 13 6 -0.000007346 -0.000005559 -0.000005093 14 1 0.000004707 0.000000560 0.000002705 15 1 0.000001694 -0.000000648 -0.000000746 16 6 0.000017356 0.000011217 -0.000012332 17 1 -0.000001474 0.000004939 -0.000006153 18 1 0.000003916 -0.000000585 0.000001555 19 8 -0.000000891 0.000004451 0.000001551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021194 RMS 0.000005936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028695 RMS 0.000005538 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06341 0.00373 0.00696 0.00840 0.01073 Eigenvalues --- 0.01553 0.01745 0.01920 0.02243 0.02297 Eigenvalues --- 0.02385 0.02523 0.02831 0.03029 0.03189 Eigenvalues --- 0.03441 0.05833 0.07044 0.07857 0.08460 Eigenvalues --- 0.09107 0.10329 0.10713 0.10940 0.11155 Eigenvalues --- 0.11212 0.12871 0.14774 0.14903 0.16434 Eigenvalues --- 0.17685 0.21662 0.24955 0.26247 0.26262 Eigenvalues --- 0.26802 0.27222 0.27462 0.27796 0.28055 Eigenvalues --- 0.28835 0.40036 0.40716 0.42642 0.44810 Eigenvalues --- 0.49118 0.56387 0.64554 0.68515 0.70813 Eigenvalues --- 0.78684 Eigenvectors required to have negative eigenvalues: R15 D26 D20 D29 D18 1 -0.70053 0.26657 -0.26167 0.24000 -0.20367 R16 R13 R7 D17 A19 1 -0.16935 0.16135 0.12950 0.12884 -0.12601 RFO step: Lambda0=1.954191392D-10 Lambda=-1.38011230D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019990 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 -0.00001 0.00000 0.00003 0.00003 2.75964 R7 2.59708 -0.00003 0.00000 -0.00007 -0.00007 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 -0.00001 0.00000 -0.00003 -0.00003 2.58597 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74360 0.00000 0.00000 -0.00005 -0.00005 2.74354 R14 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 R15 3.97408 -0.00001 0.00000 0.00013 0.00013 3.97422 R16 4.08143 0.00000 0.00000 0.00009 0.00009 4.08152 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R19 2.04604 -0.00001 0.00000 -0.00002 -0.00002 2.04601 R20 2.04795 0.00000 0.00000 0.00000 0.00000 2.04794 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10223 0.00001 0.00000 0.00003 0.00003 2.10225 A9 2.12209 -0.00001 0.00000 -0.00002 -0.00002 2.12207 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06086 A11 2.11245 -0.00002 0.00000 -0.00001 -0.00001 2.11244 A12 2.10317 0.00001 0.00000 0.00001 0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 A20 2.11805 0.00001 0.00000 0.00017 0.00017 2.11822 A21 1.98672 0.00001 0.00000 0.00034 0.00034 1.98706 A22 1.70427 -0.00001 0.00000 -0.00003 -0.00003 1.70424 A23 2.16418 -0.00001 0.00000 -0.00002 -0.00002 2.16416 A24 2.13293 0.00000 0.00000 -0.00001 -0.00001 2.13293 A25 1.74819 0.00000 0.00000 0.00004 0.00004 1.74823 A26 1.97857 0.00000 0.00000 0.00002 0.00002 1.97860 A27 2.11783 0.00000 0.00000 0.00004 0.00004 2.11787 A28 2.14318 0.00000 0.00000 0.00000 0.00000 2.14319 A29 1.96299 0.00000 0.00000 0.00002 0.00002 1.96300 D1 -0.01470 0.00000 0.00000 -0.00002 -0.00002 -0.01472 D2 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D3 3.13229 0.00000 0.00000 -0.00002 -0.00002 3.13227 D4 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00779 D5 0.00152 0.00000 0.00000 0.00005 0.00005 0.00157 D6 -3.13270 0.00000 0.00000 0.00007 0.00007 -3.13264 D7 3.13792 0.00000 0.00000 0.00005 0.00005 3.13797 D8 0.00370 0.00000 0.00000 0.00006 0.00006 0.00376 D9 0.00311 0.00000 0.00000 -0.00009 -0.00009 0.00302 D10 3.02153 0.00000 0.00000 -0.00011 -0.00011 3.02142 D11 -3.13993 0.00000 0.00000 -0.00011 -0.00011 -3.14004 D12 -0.12152 0.00000 0.00000 -0.00012 -0.00012 -0.12164 D13 0.02031 0.00000 0.00000 0.00016 0.00016 0.02047 D14 3.03831 0.00000 0.00000 0.00019 0.00019 3.03849 D15 -2.99662 0.00000 0.00000 0.00018 0.00018 -2.99644 D16 0.02138 0.00000 0.00000 0.00020 0.00020 0.02158 D17 0.04729 0.00000 0.00000 -0.00015 -0.00015 0.04714 D18 2.79860 0.00000 0.00000 0.00004 0.00004 2.79864 D19 3.06068 -0.00001 0.00000 -0.00016 -0.00016 3.06052 D20 -0.47119 0.00000 0.00000 0.00002 0.00002 -0.47117 D21 -0.03403 0.00000 0.00000 -0.00014 -0.00014 -0.03417 D22 3.11827 0.00000 0.00000 -0.00014 -0.00014 3.11813 D23 -3.05271 0.00000 0.00000 -0.00016 -0.00016 -3.05287 D24 0.09959 0.00000 0.00000 -0.00016 -0.00016 0.09942 D25 -1.03561 0.00000 0.00000 0.00002 0.00002 -1.03560 D26 0.37586 0.00000 0.00000 -0.00002 -0.00002 0.37584 D27 -2.90588 0.00000 0.00000 -0.00001 -0.00001 -2.90589 D28 1.97940 0.00000 0.00000 0.00004 0.00004 1.97944 D29 -2.89231 0.00000 0.00000 0.00000 0.00000 -2.89231 D30 0.10913 0.00000 0.00000 0.00002 0.00002 0.10915 D31 0.02333 0.00000 0.00000 0.00003 0.00003 0.02336 D32 -3.12594 0.00000 0.00000 0.00002 0.00002 -3.12592 D33 -3.12945 0.00000 0.00000 0.00004 0.00004 -3.12941 D34 0.00447 0.00000 0.00000 0.00002 0.00002 0.00450 D35 -1.78191 0.00000 0.00000 0.00045 0.00045 -1.78146 D36 -2.34479 0.00000 0.00000 0.00034 0.00034 -2.34446 D37 0.69764 -0.00001 0.00000 -0.00044 -0.00044 0.69721 D38 2.87546 0.00000 0.00000 -0.00045 -0.00045 2.87502 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-6.802850D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,16) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,13) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,19) 1.4259 -DE/DX = 0.0 ! ! R15 R(12,13) 2.103 -DE/DX = 0.0 ! ! R16 R(12,14) 2.1598 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0845 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0827 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3606 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5743 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.4486 -DE/DX = 0.0 ! ! A9 A(4,3,16) 121.5868 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.0342 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.5026 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8864 -DE/DX = 0.0 ! ! A19 A(12,11,19) 130.4695 -DE/DX = 0.0 ! ! A20 A(11,12,13) 121.3556 -DE/DX = 0.0 ! ! A21 A(11,12,14) 113.8307 -DE/DX = 0.0 ! ! A22 A(4,13,12) 97.6476 -DE/DX = 0.0 ! ! A23 A(4,13,14) 123.9982 -DE/DX = 0.0 ! ! A24 A(4,13,15) 122.208 -DE/DX = 0.0 ! ! A25 A(12,13,15) 100.1642 -DE/DX = 0.0 ! ! A26 A(14,13,15) 113.3637 -DE/DX = 0.0 ! ! A27 A(3,16,17) 121.3429 -DE/DX = 0.0 ! ! A28 A(3,16,18) 122.7954 -DE/DX = 0.0 ! ! A29 A(17,16,18) 112.4709 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8424 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4667 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.087 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4907 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7895 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2118 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1782 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 173.1208 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.905 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) -6.9624 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1637 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 174.0822 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) -171.6937 -DE/DX = 0.0 ! ! D16 D(16,3,4,13) 1.2248 -DE/DX = 0.0 ! ! D17 D(2,3,16,17) 2.7093 -DE/DX = 0.0 ! ! D18 D(2,3,16,18) 160.3481 -DE/DX = 0.0 ! ! D19 D(4,3,16,17) 175.364 -DE/DX = 0.0 ! ! D20 D(4,3,16,18) -26.9972 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.95 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.6638 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) -174.9077 -DE/DX = 0.0 ! ! D24 D(13,4,5,9) 5.7061 -DE/DX = 0.0 ! ! D25 D(3,4,13,12) -59.3363 -DE/DX = 0.0 ! ! D26 D(3,4,13,14) 21.5353 -DE/DX = 0.0 ! ! D27 D(3,4,13,15) -166.4949 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) 113.4112 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) -165.7172 -DE/DX = 0.0 ! ! D30 D(5,4,13,15) 6.2526 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3365 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.1031 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.3041 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2564 -DE/DX = 0.0 ! ! D35 D(19,11,12,13) -102.096 -DE/DX = 0.0 ! ! D36 D(19,11,12,14) -134.3467 -DE/DX = 0.0 ! ! D37 D(11,12,13,4) 39.9721 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) 164.752 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543695 -1.110587 -0.302718 2 6 0 1.482978 -1.388046 0.491821 3 6 0 0.524910 -0.355328 0.877670 4 6 0 0.747479 0.996288 0.371568 5 6 0 1.893053 1.221943 -0.504403 6 6 0 2.756431 0.227180 -0.816192 7 1 0 3.262739 -1.880525 -0.582929 8 1 0 1.307688 -2.393634 0.873003 9 1 0 2.029237 2.232821 -0.889748 10 1 0 3.619237 0.395008 -1.457089 11 16 0 -2.060153 -0.347063 -0.225942 12 8 0 -1.805034 1.075608 -0.363004 13 6 0 -0.167681 1.990368 0.588245 14 1 0 -0.905121 1.973004 1.383297 15 1 0 -0.136173 2.931084 0.052002 16 6 0 -0.617266 -0.687186 1.566183 17 1 0 -0.812563 -1.706347 1.875126 18 1 0 -1.190203 0.035268 2.135625 19 8 0 -1.804146 -1.424001 -1.124725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457484 1.460576 0.000000 4 C 2.849557 2.498093 1.460323 0.000000 5 C 2.429960 2.823591 2.503942 1.459652 0.000000 6 C 1.448631 2.437527 2.861498 2.457273 1.353583 7 H 1.090113 2.136626 3.457641 3.938737 3.392272 8 H 2.134536 1.089602 2.183450 3.472296 3.913092 9 H 3.433314 3.913797 3.476389 2.182392 1.090372 10 H 2.180866 3.397224 3.948286 3.457241 2.138023 11 S 4.667363 3.761995 2.810796 3.169291 4.262295 12 O 4.867702 4.196586 3.002580 2.657294 3.703682 13 C 4.214415 3.761337 2.462872 1.368452 2.455806 14 H 4.923973 4.218341 2.778808 2.169944 3.457930 15 H 4.862368 4.633570 3.452428 2.150906 2.710813 16 C 3.696448 2.460992 1.374316 2.474615 3.772771 17 H 4.045046 2.698954 2.146859 3.463907 4.642994 18 H 4.604399 3.445839 2.162551 2.791070 4.228997 19 O 4.435949 3.663291 3.252100 3.821974 4.588584 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438154 2.491032 0.000000 9 H 2.134670 4.305261 5.003200 0.000000 10 H 1.087818 2.463594 4.306867 2.495502 0.000000 11 S 4.886474 5.550867 4.091270 4.880527 5.858486 12 O 4.661778 5.871065 4.822073 4.039584 5.575208 13 C 3.692114 5.303135 4.634358 2.658890 4.590132 14 H 4.614392 6.007227 4.921834 3.720846 5.570249 15 H 4.053642 5.925143 5.577759 2.462411 4.776206 16 C 4.230083 4.593166 2.664190 4.643492 5.315945 17 H 4.870260 4.762400 2.443783 5.589043 5.929603 18 H 4.932137 5.557831 3.705838 4.934260 6.013960 19 O 4.860088 5.116179 3.822908 5.303055 5.729951 11 12 13 14 15 11 S 0.000000 12 O 1.451848 0.000000 13 C 3.115755 2.102994 0.000000 14 H 3.050649 2.159799 1.084540 0.000000 15 H 3.811194 2.529846 1.083280 1.811503 0.000000 16 C 2.325794 2.870540 2.885790 2.681962 3.951718 17 H 2.796180 3.705873 3.967069 3.713231 5.028623 18 H 2.545582 2.775513 2.694876 2.098116 3.719975 19 O 1.425885 2.613095 4.155743 4.317183 4.809739 16 17 18 19 16 C 0.000000 17 H 1.082716 0.000000 18 H 1.083726 1.801025 0.000000 19 O 3.031925 3.172076 3.624400 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515536 -1.171076 -0.231275 2 6 0 1.427727 -1.402029 0.541207 3 6 0 0.489633 -0.335228 0.880616 4 6 0 0.762807 0.998536 0.352420 5 6 0 1.936012 1.173625 -0.498179 6 6 0 2.778681 0.148960 -0.766805 7 1 0 3.219497 -1.966394 -0.476744 8 1 0 1.214678 -2.393967 0.938573 9 1 0 2.110237 2.171839 -0.900826 10 1 0 3.661761 0.279111 -1.388559 11 16 0 -2.065502 -0.279449 -0.289320 12 8 0 -1.767117 1.132369 -0.449316 13 6 0 -0.129226 2.021899 0.524663 14 1 0 -0.886691 2.041981 1.300595 15 1 0 -0.057766 2.949633 -0.030042 16 6 0 -0.678430 -0.620583 1.546158 17 1 0 -0.910031 -1.627089 1.871091 18 1 0 -1.245021 0.129476 2.085461 19 8 0 -1.817268 -1.382124 -1.158592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575521 0.8107643 0.6888565 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02267 0.03183 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28026 -0.16924 0.37492 -0.15797 2 1PX -0.00949 -0.07615 0.03869 -0.01535 0.08771 3 1PY 0.00542 0.07250 -0.03898 0.06648 0.07889 4 1PZ 0.00376 0.03009 -0.01484 -0.00703 -0.07868 5 2 C 1S 0.03680 0.30305 -0.16219 0.15001 -0.36708 6 1PX -0.01454 0.00727 -0.01904 0.15422 0.04002 7 1PY 0.01571 0.10462 -0.04551 -0.00652 -0.01963 8 1PZ 0.00064 -0.03300 0.02461 -0.09603 -0.01962 9 3 C 1S 0.09727 0.38050 -0.12660 -0.27198 -0.30998 10 1PX -0.03425 0.03689 -0.04713 0.15040 0.04024 11 1PY 0.00678 0.03571 0.01154 -0.08263 0.18563 12 1PZ -0.00917 -0.04393 0.02567 -0.06012 -0.06057 13 4 C 1S 0.06819 0.38387 -0.10950 -0.27893 0.29206 14 1PX -0.02353 0.01064 -0.04871 0.16612 0.03753 15 1PY -0.01771 -0.05941 0.03621 -0.04587 0.19155 16 1PZ 0.00482 -0.00587 0.01388 -0.08307 -0.08854 17 5 C 1S 0.02355 0.30732 -0.15133 0.14485 0.38241 18 1PX -0.01037 -0.03229 -0.00480 0.13181 -0.03104 19 1PY -0.00767 -0.09036 0.05325 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01381 -0.05439 0.01745 21 6 C 1S 0.01505 0.27701 -0.16391 0.36624 0.17676 22 1PX -0.00851 -0.09262 0.04626 -0.03901 -0.04928 23 1PY -0.00031 -0.00294 0.00636 -0.04771 0.13499 24 1PZ 0.00494 0.06169 -0.03267 0.03946 -0.00470 25 7 H 1S 0.00366 0.08046 -0.05197 0.14333 -0.06411 26 8 H 1S 0.01327 0.09190 -0.05029 0.03754 -0.16769 27 9 H 1S 0.00664 0.09599 -0.04536 0.03480 0.17745 28 10 H 1S 0.00299 0.07875 -0.04972 0.13846 0.07088 29 11 S 1S 0.62511 -0.05905 0.05842 0.03923 -0.00586 30 1PX 0.12197 0.02341 0.01407 -0.03444 -0.01739 31 1PY 0.01072 0.16707 0.42129 0.08144 -0.00055 32 1PZ -0.18347 0.09973 0.09829 -0.05426 -0.04742 33 1D 0 -0.02559 -0.00850 -0.03371 -0.01125 -0.00119 34 1D+1 -0.01120 0.00765 0.00700 -0.00485 -0.00459 35 1D-1 0.04959 -0.02975 -0.05373 -0.00611 0.00756 36 1D+2 -0.08189 0.00797 -0.02460 -0.01971 -0.00526 37 1D-2 0.00390 0.01388 0.03386 0.00482 0.00161 38 12 O 1S 0.39509 0.16891 0.59376 0.15452 0.03064 39 1PX -0.02488 0.01493 -0.04289 -0.05875 0.02198 40 1PY -0.23575 -0.03163 -0.17858 -0.06511 0.01466 41 1PZ 0.00752 0.03342 0.04034 -0.03085 0.00264 42 13 C 1S 0.04407 0.20569 -0.00349 -0.33848 0.31395 43 1PX -0.00053 0.05324 -0.03960 -0.04411 0.08910 44 1PY -0.02948 -0.08543 0.00441 0.08567 -0.03169 45 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04006 46 14 H 1S 0.02621 0.08191 0.01770 -0.15045 0.09581 47 15 H 1S 0.01079 0.06885 -0.00170 -0.11760 0.14624 48 16 C 1S 0.09888 0.18261 -0.02658 -0.30867 -0.30688 49 1PX -0.00115 0.08346 -0.03494 -0.07196 -0.09603 50 1PY 0.01571 0.03644 0.01519 -0.05434 0.02752 51 1PZ -0.04587 -0.04853 0.01268 0.04140 0.04128 52 17 H 1S 0.03502 0.05693 -0.01689 -0.10551 -0.14018 53 18 H 1S 0.04546 0.07303 0.00806 -0.13945 -0.09545 54 19 O 1S 0.47508 -0.28171 -0.47903 -0.02377 0.05900 55 1PX -0.02952 0.02662 0.03267 -0.00838 -0.00905 56 1PY 0.22484 -0.07526 -0.09059 0.00982 0.01410 57 1PZ 0.14903 -0.05977 -0.10117 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74639 -0.71336 1 1 C 1S 0.30189 0.27569 0.10343 -0.14676 0.19182 2 1PX -0.08466 0.16803 0.14118 -0.00148 0.04885 3 1PY -0.14293 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-0.15400 -0.22696 0.06320 -0.09170 24 1PZ 0.03403 -0.03768 0.02123 -0.05287 0.07411 25 7 H 1S 0.15052 0.18169 0.05571 -0.11080 0.16353 26 8 H 1S 0.11608 -0.07446 -0.25268 0.02461 -0.06668 27 9 H 1S -0.12568 -0.06555 -0.24986 -0.04252 0.05752 28 10 H 1S -0.12725 0.19352 0.05822 0.12452 -0.15390 29 11 S 1S -0.04024 0.03299 -0.00697 -0.41632 -0.31017 30 1PX -0.01675 0.03053 0.00520 0.01562 0.02092 31 1PY 0.00275 -0.03433 0.01492 -0.00277 -0.00062 32 1PZ -0.05381 0.07900 -0.02598 -0.08777 -0.00341 33 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 34 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 35 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 36 1D+2 -0.00410 0.01051 0.00029 -0.00766 -0.00642 37 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 38 12 O 1S 0.05731 -0.05200 -0.03151 0.41800 0.29731 39 1PX 0.03521 0.04908 -0.00430 0.07437 0.01835 40 1PY 0.03715 0.03395 -0.03243 0.25304 0.15720 41 1PZ 0.00896 0.05785 -0.01114 -0.02190 -0.04161 42 13 C 1S 0.36729 0.27447 -0.15000 0.12082 -0.20909 43 1PX 0.01727 -0.09133 0.02566 -0.14434 0.10423 44 1PY -0.00272 0.05761 -0.17512 0.07434 -0.11820 45 1PZ -0.00293 0.05001 0.04925 0.02346 -0.07158 46 14 H 1S 0.15464 0.19283 -0.06936 0.12479 -0.16429 47 15 H 1S 0.16777 0.13581 -0.17390 0.08567 -0.13450 48 16 C 1S -0.33201 0.31791 -0.16510 -0.09024 0.23977 49 1PX -0.02960 -0.09549 0.07814 0.16670 -0.10613 50 1PY 0.00326 0.02339 0.14301 -0.01679 0.00499 51 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13813 52 17 H 1S -0.14841 0.15592 -0.17931 -0.06039 0.15029 53 18 H 1S -0.13517 0.20958 -0.07440 -0.10495 0.18002 54 19 O 1S 0.06571 -0.01848 -0.00126 0.40030 0.31367 55 1PX -0.00669 0.00849 0.00029 0.03157 0.03581 56 1PY 0.00565 -0.00714 0.00759 -0.14192 -0.15215 57 1PZ -0.01140 0.02219 -0.01049 -0.13646 -0.11186 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.03726 -0.02564 0.18477 -0.01427 -0.02108 2 1PX 0.25914 -0.12193 0.10276 -0.04041 0.13825 3 1PY -0.22779 -0.24830 -0.12713 0.01218 -0.11634 4 1PZ -0.11136 0.14839 -0.04245 -0.07616 -0.02687 5 2 C 1S 0.00621 0.07844 -0.18115 0.00657 -0.00803 6 1PX -0.11180 0.19914 0.05141 -0.07878 -0.04881 7 1PY -0.22487 -0.20049 0.18751 -0.05285 -0.05402 8 1PZ 0.12765 -0.07267 -0.10216 -0.08097 0.08924 9 3 C 1S 0.10236 -0.02696 0.20189 -0.05863 0.02356 10 1PX -0.15141 -0.08170 -0.16004 -0.10876 0.12611 11 1PY -0.05270 0.27299 -0.03030 -0.07568 0.08707 12 1PZ 0.09879 -0.01191 0.05993 -0.20846 -0.02680 13 4 C 1S 0.09190 -0.02706 -0.21226 0.01081 0.06878 14 1PX -0.11644 -0.17193 0.10948 -0.11265 0.09379 15 1PY 0.15453 -0.16602 -0.14001 -0.01964 -0.13604 16 1PZ 0.02314 0.17006 -0.05926 -0.21462 0.02852 17 5 C 1S 0.00557 0.08366 0.17286 -0.01084 0.01848 18 1PX -0.00720 0.23845 0.00779 -0.08597 -0.04003 19 1PY 0.27423 0.02786 0.20120 -0.05547 0.01579 20 1PZ -0.07674 -0.16293 -0.07570 -0.05897 0.05472 21 6 C 1S 0.03859 -0.03063 -0.19099 0.01699 -0.01868 22 1PX 0.30361 -0.01602 -0.14046 -0.04016 0.10136 23 1PY -0.00764 0.30613 -0.03168 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0.15913 -0.01864 44 1PY 0.10662 -0.08605 -0.26434 0.25763 -0.12940 45 1PZ 0.09381 -0.08806 0.07920 -0.37951 0.16337 46 14 H 1S 0.12418 -0.11247 -0.01197 -0.27502 0.09305 47 15 H 1S 0.01232 -0.01757 -0.18795 0.29794 -0.17258 48 16 C 1S -0.06367 0.02050 -0.01740 0.02972 -0.02587 49 1PX -0.20505 -0.13067 0.18673 0.00449 0.06031 50 1PY 0.00262 0.02106 -0.13447 0.43047 0.38980 51 1PZ 0.02520 0.09362 -0.20404 -0.08194 0.05956 52 17 H 1S 0.00471 0.02792 0.00594 -0.28430 -0.27239 53 18 H 1S 0.07345 0.09711 -0.20746 0.17888 0.18923 54 19 O 1S 0.20934 -0.04084 0.06797 0.02774 -0.06070 55 1PX 0.03625 -0.02994 -0.24973 -0.14117 0.10621 56 1PY -0.37224 0.03603 -0.27031 -0.14056 0.12743 57 1PZ 0.02242 0.05639 0.17385 0.10496 0.08058 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 1 1 C 1S -0.00164 0.03048 0.00689 0.01487 0.00818 2 1PX 0.11071 0.28664 -0.07797 0.02818 0.05024 3 1PY -0.03924 -0.07559 -0.01352 0.31420 0.07618 4 1PZ 0.32505 -0.08947 -0.24442 -0.01779 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0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621917 Mulliken charges: 1 1 C -0.058293 2 C -0.243017 3 C 0.191556 4 C -0.141897 5 C -0.079279 6 C -0.209054 7 H 0.142549 8 H 0.161789 9 H 0.143519 10 H 0.153604 11 S 1.191537 12 O -0.645464 13 C -0.101494 14 H 0.151137 15 H 0.147421 16 C -0.529618 17 H 0.173599 18 H 0.173321 19 O -0.621917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084256 2 C -0.081228 3 C 0.191556 4 C -0.141897 5 C 0.064240 6 C -0.055449 11 S 1.191537 12 O -0.645464 13 C 0.197064 16 C -0.182698 19 O -0.621917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4344 Y= 1.3979 Z= 2.4963 Tot= 2.8939 N-N= 3.410623514865D+02 E-N=-6.107049402715D+02 KE=-3.438845565705D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166859 -0.910245 2 O -1.097432 -1.073402 3 O -1.081527 -0.901393 4 O -1.015897 -1.014800 5 O -0.989766 -1.004416 6 O -0.902935 -0.910536 7 O -0.846328 -0.860952 8 O -0.773037 -0.778209 9 O -0.746393 -0.663257 10 O -0.713358 -0.678513 11 O -0.633007 -0.623532 12 O -0.610606 -0.581176 13 O -0.591273 -0.608801 14 O -0.564089 -0.457040 15 O -0.542225 -0.411881 16 O -0.534579 -0.438551 17 O -0.527147 -0.524048 18 O -0.517153 -0.439424 19 O -0.510292 -0.510851 20 O -0.496222 -0.483934 21 O -0.478662 -0.444145 22 O -0.454126 -0.442677 23 O -0.439601 -0.332757 24 O -0.433491 -0.429670 25 O -0.424424 -0.287649 26 O -0.399862 -0.381524 27 O -0.378276 -0.372094 28 O -0.341877 -0.293133 29 O -0.310616 -0.335617 30 V -0.035477 -0.293174 31 V -0.008132 -0.172486 32 V 0.022672 -0.138792 33 V 0.031835 -0.272282 34 V 0.045122 -0.197288 35 V 0.093207 -0.224261 36 V 0.104190 -0.046688 37 V 0.140920 -0.216700 38 V 0.143107 -0.210919 39 V 0.158655 -0.229724 40 V 0.169281 -0.198195 41 V 0.181678 -0.213872 42 V 0.187305 -0.207653 43 V 0.193699 -0.211947 44 V 0.206809 -0.223423 45 V 0.208162 -0.236795 46 V 0.212825 -0.253331 47 V 0.214345 -0.248322 48 V 0.214699 -0.242271 49 V 0.223189 -0.221077 50 V 0.224973 -0.220844 51 V 0.226755 -0.233533 52 V 0.233123 -0.242228 53 V 0.284563 -0.064575 54 V 0.294002 -0.120917 55 V 0.300044 -0.096027 56 V 0.305193 -0.103165 57 V 0.335971 -0.038829 Total kinetic energy from orbitals=-3.438845565705D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|ST4215|19-Oct-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.5436947371, -1.1105868139,-0.3027183697|C,1.4829779414,-1.3880461814,0.4918210275| C,0.5249096794,-0.3553275589,0.8776701488|C,0.7474793928,0.9962882218, 0.3715678432|C,1.8930534365,1.2219426777,-0.5044030709|C,2.7564309667, 0.2271798241,-0.8161924044|H,3.2627389248,-1.8805246693,-0.5829286634| H,1.3076883996,-2.3936336173,0.873003413|H,2.0292372447,2.2328206541,- 0.889748455|H,3.6192365831,0.3950075696,-1.4570892762|S,-2.0601527613, -0.3470626634,-0.2259419164|O,-1.8050338239,1.0756076515,-0.3630041303 |C,-0.1676810284,1.9903678608,0.5882445753|H,-0.9051205674,1.973003920 6,1.3832972328|H,-0.1361727809,2.9310838644,0.0520022563|C,-0.61726561 4,-0.6871864161,1.5661827329|H,-0.812562605,-1.7063467754,1.8751261461 |H,-1.1902028222,0.0352676559,2.1356251978|O,-1.8041463029,-1.42400120 49,-1.1247252875||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMS D=4.412e-009|RMSF=5.936e-006|Dipole=0.1809742,0.5340071,0.9891083|PG=C 01 [X(C8H8O2S1)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 12:05:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5436947371,-1.1105868139,-0.3027183697 C,0,1.4829779414,-1.3880461814,0.4918210275 C,0,0.5249096794,-0.3553275589,0.8776701488 C,0,0.7474793928,0.9962882218,0.3715678432 C,0,1.8930534365,1.2219426777,-0.5044030709 C,0,2.7564309667,0.2271798241,-0.8161924044 H,0,3.2627389248,-1.8805246693,-0.5829286634 H,0,1.3076883996,-2.3936336173,0.873003413 H,0,2.0292372447,2.2328206541,-0.889748455 H,0,3.6192365831,0.3950075696,-1.4570892762 S,0,-2.0601527613,-0.3470626634,-0.2259419164 O,0,-1.8050338239,1.0756076515,-0.3630041303 C,0,-0.1676810284,1.9903678608,0.5882445753 H,0,-0.9051205674,1.9730039206,1.3832972328 H,0,-0.1361727809,2.9310838644,0.0520022563 C,0,-0.617265614,-0.6871864161,1.5661827329 H,0,-0.812562605,-1.7063467754,1.8751261461 H,0,-1.1902028222,0.0352676559,2.1356251978 O,0,-1.8041463029,-1.4240012049,-1.1247252875 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.4259 calculate D2E/DX2 analytically ! ! R15 R(12,13) 2.103 calculate D2E/DX2 analytically ! ! R16 R(12,14) 2.1598 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0827 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6625 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6002 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3606 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0392 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5743 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 120.4486 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 121.5868 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 121.0342 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.5026 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8902 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(12,11,19) 130.4695 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 121.3556 calculate D2E/DX2 analytically ! ! A21 A(11,12,14) 113.8307 calculate D2E/DX2 analytically ! ! A22 A(4,13,12) 97.6476 calculate D2E/DX2 analytically ! ! A23 A(4,13,14) 123.9982 calculate D2E/DX2 analytically ! ! A24 A(4,13,15) 122.208 calculate D2E/DX2 analytically ! ! A25 A(12,13,15) 100.1642 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 113.3637 calculate D2E/DX2 analytically ! ! A27 A(3,16,17) 121.3429 calculate D2E/DX2 analytically ! ! A28 A(3,16,18) 122.7954 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 112.4709 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8424 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2444 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4667 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4465 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.087 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4907 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7895 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2118 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1782 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) 173.1208 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.905 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) -6.9624 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1637 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 174.0822 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) -171.6937 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,13) 1.2248 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,17) 2.7093 calculate D2E/DX2 analytically ! ! D18 D(2,3,16,18) 160.3481 calculate D2E/DX2 analytically ! ! D19 D(4,3,16,17) 175.364 calculate D2E/DX2 analytically ! ! D20 D(4,3,16,18) -26.9972 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.95 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.6638 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,6) -174.9077 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,9) 5.7061 calculate D2E/DX2 analytically ! ! D25 D(3,4,13,12) -59.3363 calculate D2E/DX2 analytically ! ! D26 D(3,4,13,14) 21.5353 calculate D2E/DX2 analytically ! ! D27 D(3,4,13,15) -166.4949 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) 113.4112 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) -165.7172 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,15) 6.2526 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3365 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.1031 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.3041 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.2564 calculate D2E/DX2 analytically ! ! D35 D(19,11,12,13) -102.096 calculate D2E/DX2 analytically ! ! D36 D(19,11,12,14) -134.3467 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,4) 39.9721 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) 164.752 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543695 -1.110587 -0.302718 2 6 0 1.482978 -1.388046 0.491821 3 6 0 0.524910 -0.355328 0.877670 4 6 0 0.747479 0.996288 0.371568 5 6 0 1.893053 1.221943 -0.504403 6 6 0 2.756431 0.227180 -0.816192 7 1 0 3.262739 -1.880525 -0.582929 8 1 0 1.307688 -2.393634 0.873003 9 1 0 2.029237 2.232821 -0.889748 10 1 0 3.619237 0.395008 -1.457089 11 16 0 -2.060153 -0.347063 -0.225942 12 8 0 -1.805034 1.075608 -0.363004 13 6 0 -0.167681 1.990368 0.588245 14 1 0 -0.905121 1.973004 1.383297 15 1 0 -0.136173 2.931084 0.052002 16 6 0 -0.617266 -0.687186 1.566183 17 1 0 -0.812563 -1.706347 1.875126 18 1 0 -1.190203 0.035268 2.135625 19 8 0 -1.804146 -1.424001 -1.124725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457484 1.460576 0.000000 4 C 2.849557 2.498093 1.460323 0.000000 5 C 2.429960 2.823591 2.503942 1.459652 0.000000 6 C 1.448631 2.437527 2.861498 2.457273 1.353583 7 H 1.090113 2.136626 3.457641 3.938737 3.392272 8 H 2.134536 1.089602 2.183450 3.472296 3.913092 9 H 3.433314 3.913797 3.476389 2.182392 1.090372 10 H 2.180866 3.397224 3.948286 3.457241 2.138023 11 S 4.667363 3.761995 2.810796 3.169291 4.262295 12 O 4.867702 4.196586 3.002580 2.657294 3.703682 13 C 4.214415 3.761337 2.462872 1.368452 2.455806 14 H 4.923973 4.218341 2.778808 2.169944 3.457930 15 H 4.862368 4.633570 3.452428 2.150906 2.710813 16 C 3.696448 2.460992 1.374316 2.474615 3.772771 17 H 4.045046 2.698954 2.146859 3.463907 4.642994 18 H 4.604399 3.445839 2.162551 2.791070 4.228997 19 O 4.435949 3.663291 3.252100 3.821974 4.588584 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438154 2.491032 0.000000 9 H 2.134670 4.305261 5.003200 0.000000 10 H 1.087818 2.463594 4.306867 2.495502 0.000000 11 S 4.886474 5.550867 4.091270 4.880527 5.858486 12 O 4.661778 5.871065 4.822073 4.039584 5.575208 13 C 3.692114 5.303135 4.634358 2.658890 4.590132 14 H 4.614392 6.007227 4.921834 3.720846 5.570249 15 H 4.053642 5.925143 5.577759 2.462411 4.776206 16 C 4.230083 4.593166 2.664190 4.643492 5.315945 17 H 4.870260 4.762400 2.443783 5.589043 5.929603 18 H 4.932137 5.557831 3.705838 4.934260 6.013960 19 O 4.860088 5.116179 3.822908 5.303055 5.729951 11 12 13 14 15 11 S 0.000000 12 O 1.451848 0.000000 13 C 3.115755 2.102994 0.000000 14 H 3.050649 2.159799 1.084540 0.000000 15 H 3.811194 2.529846 1.083280 1.811503 0.000000 16 C 2.325794 2.870540 2.885790 2.681962 3.951718 17 H 2.796180 3.705873 3.967069 3.713231 5.028623 18 H 2.545582 2.775513 2.694876 2.098116 3.719975 19 O 1.425885 2.613095 4.155743 4.317183 4.809739 16 17 18 19 16 C 0.000000 17 H 1.082716 0.000000 18 H 1.083726 1.801025 0.000000 19 O 3.031925 3.172076 3.624400 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515536 -1.171076 -0.231275 2 6 0 1.427727 -1.402029 0.541207 3 6 0 0.489633 -0.335228 0.880616 4 6 0 0.762807 0.998536 0.352420 5 6 0 1.936012 1.173625 -0.498179 6 6 0 2.778681 0.148960 -0.766805 7 1 0 3.219497 -1.966394 -0.476744 8 1 0 1.214678 -2.393967 0.938573 9 1 0 2.110237 2.171839 -0.900826 10 1 0 3.661761 0.279111 -1.388559 11 16 0 -2.065502 -0.279449 -0.289320 12 8 0 -1.767117 1.132369 -0.449316 13 6 0 -0.129226 2.021899 0.524663 14 1 0 -0.886691 2.041981 1.300595 15 1 0 -0.057766 2.949633 -0.030042 16 6 0 -0.678430 -0.620583 1.546158 17 1 0 -0.910031 -1.627089 1.871091 18 1 0 -1.245021 0.129476 2.085461 19 8 0 -1.817268 -1.382124 -1.158592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575521 0.8107643 0.6888565 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753674284069 -2.213012321831 -0.437047097496 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698012659937 -2.649450348544 1.022732191123 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 0.925272609147 -0.633489411555 1.664123587274 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441497087655 1.886959736075 0.665978148750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658532827909 2.217828969537 -0.941421868460 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250945354090 0.281494304134 -1.449050838909 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 6.083967059490 -3.715946080055 -0.900915854484 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.295408176788 -4.523942789037 1.773646348310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.987770470116 4.104180943636 -1.702315056933 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.919725736495 0.527442488579 -2.623995821193 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.903232617919 -0.528081365878 -0.546734781449 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 O12 Shell 12 SP 6 bf 38 - 41 -3.339367587552 2.139868215374 -0.849084128096 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 C13 Shell 13 SP 6 bf 42 - 45 -0.244201619213 3.820834627555 0.991468967575 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 H14 Shell 14 S 6 bf 46 - 46 -1.675602767322 3.858784638954 2.457768580478 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 H15 Shell 15 S 6 bf 47 - 47 -0.109161725535 5.573998676644 -0.056771220005 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 C16 Shell 16 SP 6 bf 48 - 51 -1.282046707619 -1.172731960757 2.921814817875 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 H17 Shell 17 S 6 bf 52 - 52 -1.719708809758 -3.074752649918 3.535849402066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 -2.352749527238 0.244673551099 3.940949655390 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 O19 Shell 19 SP 6 bf 54 - 57 -3.434138125221 -2.611835527065 -2.189421744008 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623514865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824565945E-02 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02267 0.03183 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28026 -0.16924 0.37492 -0.15797 2 1PX -0.00949 -0.07615 0.03869 -0.01535 0.08771 3 1PY 0.00542 0.07250 -0.03898 0.06648 0.07889 4 1PZ 0.00376 0.03009 -0.01484 -0.00703 -0.07868 5 2 C 1S 0.03680 0.30305 -0.16219 0.15001 -0.36708 6 1PX -0.01454 0.00727 -0.01904 0.15422 0.04002 7 1PY 0.01571 0.10462 -0.04551 -0.00652 -0.01963 8 1PZ 0.00064 -0.03300 0.02461 -0.09603 -0.01962 9 3 C 1S 0.09727 0.38050 -0.12660 -0.27198 -0.30998 10 1PX -0.03425 0.03689 -0.04713 0.15040 0.04024 11 1PY 0.00678 0.03571 0.01154 -0.08263 0.18563 12 1PZ -0.00917 -0.04393 0.02567 -0.06012 -0.06057 13 4 C 1S 0.06819 0.38387 -0.10950 -0.27893 0.29206 14 1PX -0.02353 0.01064 -0.04871 0.16612 0.03753 15 1PY -0.01771 -0.05941 0.03621 -0.04587 0.19155 16 1PZ 0.00482 -0.00587 0.01388 -0.08307 -0.08854 17 5 C 1S 0.02355 0.30732 -0.15133 0.14485 0.38241 18 1PX -0.01037 -0.03229 -0.00480 0.13181 -0.03104 19 1PY -0.00767 -0.09036 0.05325 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01381 -0.05439 0.01745 21 6 C 1S 0.01505 0.27701 -0.16391 0.36624 0.17676 22 1PX -0.00851 -0.09262 0.04626 -0.03901 -0.04928 23 1PY -0.00031 -0.00294 0.00636 -0.04771 0.13499 24 1PZ 0.00494 0.06169 -0.03267 0.03946 -0.00470 25 7 H 1S 0.00366 0.08046 -0.05197 0.14333 -0.06411 26 8 H 1S 0.01327 0.09190 -0.05029 0.03754 -0.16769 27 9 H 1S 0.00664 0.09599 -0.04536 0.03480 0.17745 28 10 H 1S 0.00299 0.07875 -0.04972 0.13846 0.07088 29 11 S 1S 0.62511 -0.05905 0.05842 0.03923 -0.00586 30 1PX 0.12197 0.02341 0.01407 -0.03444 -0.01739 31 1PY 0.01072 0.16707 0.42129 0.08144 -0.00055 32 1PZ -0.18347 0.09973 0.09829 -0.05426 -0.04742 33 1D 0 -0.02559 -0.00850 -0.03371 -0.01125 -0.00119 34 1D+1 -0.01120 0.00765 0.00700 -0.00485 -0.00459 35 1D-1 0.04959 -0.02975 -0.05373 -0.00611 0.00756 36 1D+2 -0.08189 0.00797 -0.02460 -0.01971 -0.00526 37 1D-2 0.00390 0.01388 0.03386 0.00482 0.00161 38 12 O 1S 0.39509 0.16891 0.59376 0.15452 0.03064 39 1PX -0.02488 0.01493 -0.04289 -0.05875 0.02198 40 1PY -0.23575 -0.03163 -0.17858 -0.06511 0.01466 41 1PZ 0.00752 0.03342 0.04034 -0.03085 0.00264 42 13 C 1S 0.04407 0.20569 -0.00349 -0.33848 0.31395 43 1PX -0.00053 0.05324 -0.03960 -0.04411 0.08910 44 1PY -0.02948 -0.08543 0.00441 0.08567 -0.03169 45 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04006 46 14 H 1S 0.02621 0.08191 0.01770 -0.15045 0.09581 47 15 H 1S 0.01079 0.06885 -0.00170 -0.11760 0.14624 48 16 C 1S 0.09888 0.18261 -0.02658 -0.30867 -0.30688 49 1PX -0.00115 0.08346 -0.03494 -0.07196 -0.09603 50 1PY 0.01571 0.03644 0.01519 -0.05434 0.02752 51 1PZ -0.04587 -0.04853 0.01268 0.04140 0.04128 52 17 H 1S 0.03502 0.05693 -0.01689 -0.10551 -0.14018 53 18 H 1S 0.04546 0.07303 0.00806 -0.13945 -0.09545 54 19 O 1S 0.47508 -0.28171 -0.47903 -0.02377 0.05900 55 1PX -0.02952 0.02662 0.03267 -0.00838 -0.00905 56 1PY 0.22484 -0.07526 -0.09059 0.00982 0.01410 57 1PZ 0.14903 -0.05977 -0.10117 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74639 -0.71336 1 1 C 1S 0.30189 0.27569 0.10343 -0.14676 0.19182 2 1PX -0.08466 0.16803 0.14118 -0.00148 0.04885 3 1PY -0.14293 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-0.15400 -0.22696 0.06320 -0.09170 24 1PZ 0.03403 -0.03768 0.02123 -0.05287 0.07411 25 7 H 1S 0.15052 0.18169 0.05571 -0.11080 0.16353 26 8 H 1S 0.11608 -0.07446 -0.25268 0.02461 -0.06668 27 9 H 1S -0.12568 -0.06555 -0.24986 -0.04252 0.05752 28 10 H 1S -0.12725 0.19352 0.05822 0.12452 -0.15390 29 11 S 1S -0.04024 0.03299 -0.00697 -0.41632 -0.31017 30 1PX -0.01675 0.03053 0.00520 0.01562 0.02092 31 1PY 0.00275 -0.03433 0.01492 -0.00277 -0.00062 32 1PZ -0.05381 0.07900 -0.02598 -0.08777 -0.00341 33 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 34 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 35 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 36 1D+2 -0.00410 0.01051 0.00029 -0.00766 -0.00642 37 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 38 12 O 1S 0.05731 -0.05200 -0.03151 0.41800 0.29731 39 1PX 0.03521 0.04908 -0.00430 0.07437 0.01835 40 1PY 0.03715 0.03395 -0.03243 0.25304 0.15720 41 1PZ 0.00896 0.05785 -0.01114 -0.02190 -0.04161 42 13 C 1S 0.36729 0.27447 -0.15000 0.12082 -0.20909 43 1PX 0.01727 -0.09133 0.02566 -0.14434 0.10423 44 1PY -0.00272 0.05761 -0.17512 0.07434 -0.11820 45 1PZ -0.00293 0.05001 0.04925 0.02346 -0.07158 46 14 H 1S 0.15464 0.19283 -0.06936 0.12479 -0.16429 47 15 H 1S 0.16777 0.13581 -0.17390 0.08567 -0.13450 48 16 C 1S -0.33201 0.31791 -0.16510 -0.09024 0.23977 49 1PX -0.02960 -0.09549 0.07814 0.16670 -0.10613 50 1PY 0.00326 0.02339 0.14301 -0.01679 0.00499 51 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13813 52 17 H 1S -0.14841 0.15592 -0.17931 -0.06039 0.15029 53 18 H 1S -0.13517 0.20958 -0.07440 -0.10495 0.18002 54 19 O 1S 0.06571 -0.01848 -0.00126 0.40030 0.31367 55 1PX -0.00669 0.00849 0.00029 0.03157 0.03581 56 1PY 0.00565 -0.00714 0.00759 -0.14192 -0.15215 57 1PZ -0.01140 0.02219 -0.01049 -0.13646 -0.11186 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.03726 -0.02564 0.18477 -0.01427 -0.02108 2 1PX 0.25914 -0.12193 0.10276 -0.04041 0.13825 3 1PY -0.22779 -0.24830 -0.12713 0.01218 -0.11634 4 1PZ -0.11136 0.14839 -0.04245 -0.07616 -0.02687 5 2 C 1S 0.00621 0.07844 -0.18115 0.00657 -0.00803 6 1PX -0.11180 0.19914 0.05141 -0.07878 -0.04881 7 1PY -0.22487 -0.20049 0.18751 -0.05285 -0.05402 8 1PZ 0.12765 -0.07267 -0.10216 -0.08097 0.08924 9 3 C 1S 0.10236 -0.02696 0.20189 -0.05863 0.02356 10 1PX -0.15141 -0.08170 -0.16004 -0.10876 0.12611 11 1PY -0.05270 0.27299 -0.03030 -0.07568 0.08707 12 1PZ 0.09879 -0.01191 0.05993 -0.20846 -0.02680 13 4 C 1S 0.09190 -0.02706 -0.21226 0.01081 0.06878 14 1PX -0.11644 -0.17193 0.10948 -0.11265 0.09379 15 1PY 0.15453 -0.16602 -0.14001 -0.01964 -0.13604 16 1PZ 0.02314 0.17006 -0.05926 -0.21462 0.02852 17 5 C 1S 0.00557 0.08366 0.17286 -0.01084 0.01848 18 1PX -0.00720 0.23845 0.00779 -0.08597 -0.04003 19 1PY 0.27423 0.02786 0.20120 -0.05547 0.01579 20 1PZ -0.07674 -0.16293 -0.07570 -0.05897 0.05472 21 6 C 1S 0.03859 -0.03063 -0.19099 0.01699 -0.01868 22 1PX 0.30361 -0.01602 -0.14046 -0.04016 0.10136 23 1PY -0.00764 0.30613 -0.03168 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0.15913 -0.01864 44 1PY 0.10662 -0.08605 -0.26434 0.25763 -0.12940 45 1PZ 0.09381 -0.08806 0.07920 -0.37951 0.16337 46 14 H 1S 0.12418 -0.11247 -0.01197 -0.27502 0.09305 47 15 H 1S 0.01232 -0.01757 -0.18795 0.29794 -0.17258 48 16 C 1S -0.06367 0.02050 -0.01740 0.02972 -0.02587 49 1PX -0.20505 -0.13067 0.18673 0.00449 0.06031 50 1PY 0.00262 0.02106 -0.13447 0.43047 0.38980 51 1PZ 0.02520 0.09362 -0.20404 -0.08194 0.05956 52 17 H 1S 0.00471 0.02792 0.00594 -0.28430 -0.27239 53 18 H 1S 0.07345 0.09711 -0.20746 0.17888 0.18923 54 19 O 1S 0.20934 -0.04084 0.06797 0.02774 -0.06070 55 1PX 0.03625 -0.02994 -0.24973 -0.14117 0.10621 56 1PY -0.37224 0.03603 -0.27031 -0.14056 0.12743 57 1PZ 0.02242 0.05639 0.17385 0.10496 0.08058 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 1 1 C 1S -0.00164 0.03048 0.00689 0.01487 0.00818 2 1PX 0.11071 0.28664 -0.07797 0.02818 0.05024 3 1PY -0.03924 -0.07559 -0.01352 0.31420 0.07618 4 1PZ 0.32505 -0.08947 -0.24442 -0.01779 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0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621917 Mulliken charges: 1 1 C -0.058293 2 C -0.243017 3 C 0.191556 4 C -0.141897 5 C -0.079279 6 C -0.209054 7 H 0.142549 8 H 0.161789 9 H 0.143519 10 H 0.153604 11 S 1.191537 12 O -0.645464 13 C -0.101494 14 H 0.151137 15 H 0.147421 16 C -0.529618 17 H 0.173599 18 H 0.173321 19 O -0.621917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084256 2 C -0.081228 3 C 0.191556 4 C -0.141897 5 C 0.064240 6 C -0.055449 11 S 1.191537 12 O -0.645464 13 C 0.197064 16 C -0.182698 19 O -0.621917 APT charges: 1 1 C 0.092217 2 C -0.377310 3 C 0.421807 4 C -0.389283 5 C 0.002268 6 C -0.388848 7 H 0.172870 8 H 0.181021 9 H 0.161270 10 H 0.194634 11 S 1.084036 12 O -0.518796 13 C 0.035380 14 H 0.133641 15 H 0.187674 16 C -0.820305 17 H 0.226172 18 H 0.186402 19 O -0.584860 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265087 2 C -0.196289 3 C 0.421807 4 C -0.389283 5 C 0.163538 6 C -0.194214 11 S 1.084036 12 O -0.518796 13 C 0.356695 16 C -0.407731 19 O -0.584860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4344 Y= 1.3979 Z= 2.4963 Tot= 2.8939 N-N= 3.410623514865D+02 E-N=-6.107049402771D+02 KE=-3.438845565681D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166859 -0.910245 2 O -1.097432 -1.073402 3 O -1.081527 -0.901393 4 O -1.015897 -1.014800 5 O -0.989766 -1.004416 6 O -0.902935 -0.910536 7 O -0.846328 -0.860952 8 O -0.773037 -0.778209 9 O -0.746393 -0.663257 10 O -0.713358 -0.678513 11 O -0.633007 -0.623532 12 O -0.610606 -0.581176 13 O -0.591273 -0.608801 14 O -0.564089 -0.457040 15 O -0.542225 -0.411881 16 O -0.534579 -0.438551 17 O -0.527147 -0.524048 18 O -0.517153 -0.439424 19 O -0.510292 -0.510851 20 O -0.496222 -0.483934 21 O -0.478662 -0.444145 22 O -0.454126 -0.442677 23 O -0.439601 -0.332757 24 O -0.433491 -0.429670 25 O -0.424424 -0.287649 26 O -0.399862 -0.381524 27 O -0.378276 -0.372094 28 O -0.341877 -0.293133 29 O -0.310616 -0.335617 30 V -0.035477 -0.293174 31 V -0.008132 -0.172486 32 V 0.022672 -0.138792 33 V 0.031835 -0.272282 34 V 0.045122 -0.197288 35 V 0.093207 -0.224261 36 V 0.104190 -0.046688 37 V 0.140920 -0.216700 38 V 0.143107 -0.210919 39 V 0.158655 -0.229724 40 V 0.169281 -0.198195 41 V 0.181678 -0.213872 42 V 0.187305 -0.207653 43 V 0.193699 -0.211947 44 V 0.206809 -0.223423 45 V 0.208162 -0.236795 46 V 0.212825 -0.253331 47 V 0.214345 -0.248322 48 V 0.214699 -0.242271 49 V 0.223189 -0.221077 50 V 0.224973 -0.220844 51 V 0.226755 -0.233533 52 V 0.233123 -0.242228 53 V 0.284563 -0.064575 54 V 0.294002 -0.120917 55 V 0.300044 -0.096027 56 V 0.305193 -0.103165 57 V 0.335971 -0.038829 Total kinetic energy from orbitals=-3.438845565681D+01 Exact polarizability: 132.279 -0.506 127.170 -18.901 -2.747 59.988 Approx polarizability: 99.485 -5.267 124.279 -19.023 1.579 50.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.6756 -1.0996 -0.3569 -0.0108 1.0926 1.2387 Low frequencies --- 2.4727 63.4935 84.1456 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2417108 16.0750083 44.7164035 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.6756 63.4934 84.1455 Red. masses -- 7.0649 7.4393 5.2900 Frc consts -- 0.4635 0.0177 0.0221 IR Inten -- 32.7317 1.6167 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 -0.01 0.02 0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 -0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 -0.03 -0.07 -0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 -0.05 -0.01 0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.00 0.01 0.02 0.13 0.07 -0.01 0.34 0.10 0.38 8 1 0.00 0.02 0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 9 1 -0.05 0.00 0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 1 0.00 0.04 0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 11 16 0.09 0.01 0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 12 8 0.30 0.10 0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 13 6 -0.32 -0.17 -0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 14 1 0.05 0.00 0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 15 1 -0.44 -0.26 -0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 16 6 -0.22 -0.01 -0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 17 1 -0.15 -0.02 -0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 18 1 0.03 -0.04 0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 19 8 0.03 0.05 0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1583 176.8108 224.0289 Red. masses -- 6.5589 8.9286 4.8677 Frc consts -- 0.0512 0.1645 0.1439 IR Inten -- 2.6455 1.3625 19.2326 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.14 0.03 0.08 0.02 0.03 0.09 2 6 -0.10 -0.03 -0.15 0.06 -0.08 -0.07 -0.04 0.06 0.03 3 6 -0.03 0.02 -0.13 -0.03 -0.15 -0.10 -0.07 0.05 -0.12 4 6 0.03 0.01 -0.13 -0.08 -0.11 -0.06 0.07 0.07 0.01 5 6 0.16 -0.01 0.05 -0.11 -0.05 -0.09 0.02 0.01 -0.08 6 6 0.19 -0.02 0.17 0.03 0.04 0.02 -0.02 -0.03 -0.06 7 1 -0.01 -0.08 0.03 0.27 0.11 0.19 0.08 0.03 0.24 8 1 -0.25 -0.06 -0.29 0.09 -0.10 -0.12 -0.03 0.08 0.09 9 1 0.25 0.00 0.11 -0.24 -0.07 -0.18 0.00 -0.03 -0.17 10 1 0.32 -0.01 0.36 0.04 0.10 0.05 -0.08 -0.10 -0.16 11 16 -0.08 -0.07 0.10 -0.10 0.18 -0.03 -0.02 -0.06 0.01 12 8 -0.28 -0.01 0.18 -0.10 0.16 -0.18 0.05 -0.06 0.11 13 6 0.04 0.03 -0.19 -0.03 -0.11 0.09 0.20 0.15 0.20 14 1 0.02 0.08 -0.20 -0.03 -0.19 0.09 0.15 0.06 0.15 15 1 0.06 0.00 -0.23 -0.01 -0.03 0.21 0.27 0.22 0.34 16 6 -0.02 0.08 -0.06 -0.01 -0.16 -0.08 -0.20 0.03 -0.31 17 1 -0.02 0.10 0.00 -0.04 -0.19 -0.19 -0.21 0.01 -0.37 18 1 0.08 0.12 -0.01 0.01 -0.20 0.00 -0.14 0.01 -0.19 19 8 0.21 0.10 -0.04 0.31 -0.05 0.38 0.01 -0.11 0.06 7 8 9 A A A Frequencies -- 242.7246 295.2029 304.7566 Red. masses -- 3.9088 14.1854 9.0897 Frc consts -- 0.1357 0.7283 0.4974 IR Inten -- 0.1953 60.1618 71.1007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 8 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 9 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 10 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 11 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 12 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 13 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 14 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 15 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 16 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 17 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 18 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 19 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.8007 420.3293 434.7468 Red. masses -- 2.7522 2.6373 2.5785 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2960 2.7064 9.3422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.07 0.10 0.03 0.09 -0.01 0.15 2 6 -0.03 0.03 -0.01 0.03 -0.06 -0.06 -0.10 -0.02 -0.13 3 6 -0.06 0.01 0.04 -0.06 -0.15 0.01 0.03 0.07 -0.03 4 6 -0.05 0.01 0.03 0.01 -0.13 0.09 0.09 0.11 0.12 5 6 -0.05 -0.01 0.01 -0.03 0.02 0.09 0.06 0.01 0.05 6 6 -0.02 0.02 0.01 -0.04 0.07 -0.10 -0.08 -0.08 -0.10 7 1 -0.02 0.02 0.02 0.22 0.19 0.15 0.26 0.05 0.46 8 1 -0.03 0.01 -0.04 0.12 -0.10 -0.12 -0.26 -0.04 -0.27 9 1 -0.06 -0.01 -0.01 -0.10 0.07 0.17 0.07 -0.03 -0.02 10 1 -0.02 0.04 0.02 -0.16 0.09 -0.26 -0.29 -0.19 -0.41 11 16 -0.03 0.01 -0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 12 8 0.09 -0.02 0.07 -0.02 0.01 0.03 -0.01 0.01 0.01 13 6 0.10 0.17 -0.16 0.11 -0.02 -0.09 -0.10 -0.02 -0.02 14 1 0.04 0.44 -0.24 0.01 0.21 -0.20 -0.11 -0.07 -0.03 15 1 0.29 0.05 -0.34 0.32 -0.10 -0.21 -0.21 -0.04 -0.08 16 6 0.02 -0.24 0.05 -0.11 0.11 0.05 0.08 -0.02 0.02 17 1 0.17 -0.34 -0.15 -0.32 0.22 0.22 0.11 -0.07 -0.12 18 1 -0.12 -0.43 0.14 0.06 0.33 -0.07 0.09 -0.11 0.14 19 8 0.03 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0711 490.1045 558.0306 Red. masses -- 2.8209 4.8930 6.7870 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1123 0.6696 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 8 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 9 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 10 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 11 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 12 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 13 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 14 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 15 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 16 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 17 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 18 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 19 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.9122 711.1112 747.8573 Red. masses -- 1.1927 2.2613 1.1283 Frc consts -- 0.3472 0.6737 0.3718 IR Inten -- 23.6113 0.2215 5.8870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 -0.03 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 0.10 0.04 0.13 -0.04 -0.01 -0.08 -0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 9 1 0.17 0.08 0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 10 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 11 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 13 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 14 1 0.46 0.23 0.45 -0.09 -0.10 -0.08 0.12 0.07 0.12 15 1 -0.36 -0.21 -0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 16 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 17 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 18 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.6057 821.9260 853.9975 Red. masses -- 1.2638 5.8129 2.9233 Frc consts -- 0.4917 2.3137 1.2561 IR Inten -- 41.4923 3.1828 32.7075 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 8 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 10 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 11 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 12 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 13 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 14 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 15 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 16 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 17 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 18 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 19 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0606 898.2548 948.7436 Red. masses -- 2.8856 1.9709 1.5130 Frc consts -- 1.3590 0.9370 0.8024 IR Inten -- 59.7276 43.6835 4.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 -0.04 0.02 -0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 -0.01 0.08 0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 0.02 -0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 0.02 0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 -0.03 -0.04 0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 -0.05 -0.02 0.00 7 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 0.03 0.02 0.17 8 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 -0.10 0.04 -0.11 9 1 0.31 0.11 0.20 -0.23 -0.10 -0.41 -0.16 -0.09 -0.12 10 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 0.04 0.12 0.15 11 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 12 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 0.01 0.00 13 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 0.07 0.04 -0.09 14 1 -0.01 0.10 0.04 0.10 0.00 0.11 0.22 -0.48 0.12 15 1 0.08 0.15 0.16 0.01 0.13 0.15 -0.32 0.21 0.22 16 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 0.04 -0.09 -0.02 17 1 -0.03 0.02 0.30 0.09 -0.01 0.10 -0.28 0.07 0.16 18 1 0.20 0.02 0.25 -0.10 -0.07 0.04 0.34 0.27 -0.13 19 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9969 962.0457 985.2752 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9144 2.9369 2.9933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 -0.02 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 8 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 10 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 13 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 14 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 15 1 -0.19 0.11 0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 16 6 -0.03 0.12 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 17 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 18 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4809 1054.7975 1106.2065 Red. masses -- 1.3557 1.2912 1.7956 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2464 6.1925 5.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 -0.03 -0.01 -0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.07 0.27 -0.12 8 1 -0.07 0.00 -0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 9 1 -0.02 -0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 10 1 -0.01 0.01 -0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 11 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 8 0.02 0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 14 1 -0.02 -0.01 -0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 15 1 -0.01 -0.03 -0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 16 6 0.09 0.01 0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 17 1 -0.39 -0.06 -0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 18 1 -0.46 0.05 -0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 19 8 0.01 -0.04 -0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2186 1185.7143 1194.5115 Red. masses -- 1.3588 13.4955 1.0618 Frc consts -- 1.0907 11.1789 0.8926 IR Inten -- 6.2813 185.3695 2.8587 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 8 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 11 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 12 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 13 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 14 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 15 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 16 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 17 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 18 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 19 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7838 1307.3452 1322.7622 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4709 20.4024 25.6538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 0.04 0.02 -0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 0.03 0.04 -0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 -0.04 -0.02 0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.02 7 1 0.05 0.04 -0.04 -0.14 -0.15 0.13 0.05 0.10 -0.06 8 1 0.57 -0.27 -0.30 -0.07 0.03 0.04 -0.08 0.06 0.04 9 1 -0.54 0.19 0.31 -0.08 0.00 0.05 -0.20 0.07 0.11 10 1 -0.03 0.08 0.00 0.03 -0.19 0.03 -0.07 0.20 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.03 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 14 1 -0.01 0.08 -0.01 0.03 -0.14 0.03 -0.12 0.58 -0.16 15 1 0.10 -0.05 -0.03 0.18 -0.08 -0.12 -0.47 0.22 0.32 16 6 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 17 1 -0.07 0.00 0.02 -0.52 0.24 0.34 -0.14 0.08 0.10 18 1 0.09 0.11 -0.05 -0.30 -0.44 0.26 -0.13 -0.20 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2669 1382.5841 1446.7473 Red. masses -- 1.8927 1.9372 6.5340 Frc consts -- 2.0603 2.1818 8.0577 IR Inten -- 5.7069 10.9958 22.7871 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.00 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 8 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 9 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 10 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 14 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 15 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 16 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 17 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 18 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.1514 1650.0339 1661.8133 Red. masses -- 8.4124 9.6650 9.8385 Frc consts -- 12.2974 15.5038 16.0083 IR Inten -- 116.1919 76.1573 9.7841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.03 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 8 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 10 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 11 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 14 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 15 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 16 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 17 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 18 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5295 2708.0519 2717.0724 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0519 4.7360 4.7625 IR Inten -- 37.1668 39.7790 50.7791 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.26 0.08 0.00 0.00 0.00 0.01 -0.02 0.00 8 1 0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 0.06 -0.02 9 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 14 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 0.01 0.00 -0.01 15 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 16 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 0.08 0.02 17 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 -0.53 0.20 18 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 -0.52 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2728 2747.3608 2756.1418 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8578 53.2097 80.5508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 8 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 18 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7752 2765.5151 2775.8750 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7821 IR Inten -- 212.2849 203.4273 125.2034 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 8 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 10 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 14 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 15 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 16 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 17 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 18 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.799072225.975292619.90888 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03326 Z 0.02943 0.03285 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65755 0.81076 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.4 (Joules/Mol) 82.82968 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.07 165.69 254.39 322.33 (Kelvin) 349.23 424.73 438.48 501.85 604.76 625.50 644.67 705.15 802.88 1011.33 1023.13 1076.00 1169.16 1182.57 1228.71 1286.35 1292.39 1365.03 1379.78 1384.17 1417.59 1492.70 1517.62 1591.58 1679.37 1705.98 1718.63 1831.25 1880.98 1903.16 1955.68 1989.23 2081.54 2266.29 2374.03 2390.98 2497.04 3896.28 3909.26 3948.39 3952.83 3965.47 3973.57 3978.95 3993.86 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.776 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720471D-44 -44.142383 -101.641594 Total V=0 0.373353D+17 16.572119 38.158715 Vib (Bot) 0.932994D-58 -58.030121 -133.619292 Vib (Bot) 1 0.325099D+01 0.512015 1.178959 Vib (Bot) 2 0.244586D+01 0.388431 0.894396 Vib (Bot) 3 0.177653D+01 0.249573 0.574662 Vib (Bot) 4 0.113720D+01 0.055838 0.128573 Vib (Bot) 5 0.881436D+00 -0.054809 -0.126203 Vib (Bot) 6 0.806825D+00 -0.093221 -0.214649 Vib (Bot) 7 0.645953D+00 -0.189799 -0.437029 Vib (Bot) 8 0.622348D+00 -0.205967 -0.474256 Vib (Bot) 9 0.529365D+00 -0.276245 -0.636077 Vib (Bot) 10 0.417637D+00 -0.379201 -0.873142 Vib (Bot) 11 0.399294D+00 -0.398707 -0.918058 Vib (Bot) 12 0.383322D+00 -0.416436 -0.958880 Vib (Bot) 13 0.338277D+00 -0.470728 -1.083892 Vib (Bot) 14 0.279054D+00 -0.554312 -1.276352 Vib (V=0) 0.483484D+03 2.684382 6.181017 Vib (V=0) 1 0.378921D+01 0.578549 1.332159 Vib (V=0) 2 0.299644D+01 0.476606 1.097425 Vib (V=0) 3 0.234555D+01 0.370245 0.852521 Vib (V=0) 4 0.174227D+01 0.241115 0.555188 Vib (V=0) 5 0.151337D+01 0.179947 0.414342 Vib (V=0) 6 0.144919D+01 0.161126 0.371006 Vib (V=0) 7 0.131686D+01 0.119538 0.275248 Vib (V=0) 8 0.129832D+01 0.113382 0.261072 Vib (V=0) 9 0.122817D+01 0.089258 0.205523 Vib (V=0) 10 0.115148D+01 0.061255 0.141045 Vib (V=0) 11 0.113987D+01 0.056856 0.130916 Vib (V=0) 12 0.113003D+01 0.053089 0.122243 Vib (V=0) 13 0.110368D+01 0.042844 0.098651 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902035D+06 5.955224 13.712409 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002733 -0.000002212 0.000001873 2 6 0.000003697 -0.000001444 -0.000002015 3 6 -0.000021193 -0.000004812 0.000018060 4 6 -0.000004310 0.000001456 -0.000000782 5 6 0.000002035 0.000000150 -0.000000278 6 6 -0.000000017 0.000002658 0.000000423 7 1 -0.000000026 0.000000086 0.000000285 8 1 0.000000176 0.000000341 -0.000000091 9 1 -0.000000443 -0.000000320 -0.000000791 10 1 -0.000000133 0.000000108 0.000000053 11 16 -0.000000851 -0.000002058 -0.000009139 12 8 0.000005838 -0.000008327 0.000010913 13 6 -0.000007348 -0.000005559 -0.000005094 14 1 0.000004707 0.000000559 0.000002705 15 1 0.000001694 -0.000000648 -0.000000746 16 6 0.000017356 0.000011218 -0.000012331 17 1 -0.000001474 0.000004939 -0.000006153 18 1 0.000003915 -0.000000585 0.000001555 19 8 -0.000000888 0.000004449 0.000001552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021193 RMS 0.000005936 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028694 RMS 0.000005538 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03913 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19684 0.24031 0.26151 0.26251 0.26430 Eigenvalues --- 0.26930 0.27280 0.27436 0.28033 0.28421 Eigenvalues --- 0.31182 0.40348 0.41843 0.44151 0.46895 Eigenvalues --- 0.49349 0.60794 0.64171 0.67697 0.70872 Eigenvalues --- 0.89987 Eigenvectors required to have negative eigenvalues: R15 D20 D26 D29 D18 1 -0.70899 -0.30530 0.29617 0.25692 -0.23902 R16 R13 A19 R7 D17 1 -0.17498 0.14842 -0.13241 0.12589 0.11691 Angle between quadratic step and forces= 75.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015962 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 -0.00001 0.00000 0.00002 0.00002 2.75963 R7 2.59708 -0.00003 0.00000 -0.00007 -0.00007 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 -0.00001 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74360 0.00000 0.00000 -0.00004 -0.00004 2.74355 R14 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 R15 3.97408 -0.00001 0.00000 0.00004 0.00004 3.97413 R16 4.08143 0.00000 0.00000 0.00010 0.00010 4.08153 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R19 2.04604 -0.00001 0.00000 -0.00002 -0.00002 2.04602 R20 2.04795 0.00000 0.00000 0.00000 0.00000 2.04794 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10223 0.00001 0.00000 0.00002 0.00002 2.10224 A9 2.12209 -0.00001 0.00000 -0.00001 -0.00001 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11245 -0.00002 0.00000 -0.00001 -0.00001 2.11244 A12 2.10317 0.00001 0.00000 0.00001 0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 A20 2.11805 0.00001 0.00000 0.00012 0.00012 2.11817 A21 1.98672 0.00001 0.00000 0.00026 0.00026 1.98698 A22 1.70427 -0.00001 0.00000 0.00001 0.00001 1.70428 A23 2.16418 -0.00001 0.00000 -0.00002 -0.00002 2.16416 A24 2.13293 0.00000 0.00000 -0.00001 -0.00001 2.13293 A25 1.74819 0.00000 0.00000 -0.00001 -0.00001 1.74819 A26 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A27 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A28 2.14318 0.00000 0.00000 0.00000 0.00000 2.14319 A29 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 D1 -0.01470 0.00000 0.00000 -0.00002 -0.00002 -0.01472 D2 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D3 3.13229 0.00000 0.00000 -0.00002 -0.00002 3.13227 D4 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00780 D5 0.00152 0.00000 0.00000 0.00003 0.00003 0.00155 D6 -3.13270 0.00000 0.00000 0.00004 0.00004 -3.13267 D7 3.13792 0.00000 0.00000 0.00003 0.00003 3.13795 D8 0.00370 0.00000 0.00000 0.00004 0.00004 0.00373 D9 0.00311 0.00000 0.00000 -0.00005 -0.00005 0.00306 D10 3.02153 0.00000 0.00000 -0.00008 -0.00008 3.02145 D11 -3.13993 0.00000 0.00000 -0.00006 -0.00006 -3.14000 D12 -0.12152 0.00000 0.00000 -0.00009 -0.00009 -0.12161 D13 0.02031 0.00000 0.00000 0.00010 0.00010 0.02041 D14 3.03831 0.00000 0.00000 0.00014 0.00014 3.03844 D15 -2.99662 0.00000 0.00000 0.00013 0.00013 -2.99649 D16 0.02138 0.00000 0.00000 0.00016 0.00016 0.02154 D17 0.04729 0.00000 0.00000 -0.00013 -0.00013 0.04716 D18 2.79860 0.00000 0.00000 0.00002 0.00002 2.79862 D19 3.06068 -0.00001 0.00000 -0.00016 -0.00016 3.06052 D20 -0.47119 0.00000 0.00000 -0.00001 -0.00001 -0.47120 D21 -0.03403 0.00000 0.00000 -0.00010 -0.00010 -0.03413 D22 3.11827 0.00000 0.00000 -0.00009 -0.00009 3.11818 D23 -3.05271 0.00000 0.00000 -0.00013 -0.00013 -3.05284 D24 0.09959 0.00000 0.00000 -0.00013 -0.00013 0.09946 D25 -1.03561 0.00000 0.00000 0.00000 0.00000 -1.03562 D26 0.37586 0.00000 0.00000 0.00004 0.00004 0.37590 D27 -2.90588 0.00000 0.00000 0.00000 0.00000 -2.90588 D28 1.97940 0.00000 0.00000 0.00003 0.00003 1.97943 D29 -2.89231 0.00000 0.00000 0.00007 0.00007 -2.89224 D30 0.10913 0.00000 0.00000 0.00004 0.00004 0.10917 D31 0.02333 0.00000 0.00000 0.00003 0.00003 0.02336 D32 -3.12594 0.00000 0.00000 0.00002 0.00002 -3.12592 D33 -3.12945 0.00000 0.00000 0.00003 0.00003 -3.12942 D34 0.00447 0.00000 0.00000 0.00002 0.00002 0.00449 D35 -1.78191 0.00000 0.00000 0.00036 0.00036 -1.78155 D36 -2.34479 0.00000 0.00000 0.00028 0.00028 -2.34451 D37 0.69764 -0.00001 0.00000 -0.00036 -0.00036 0.69728 D38 2.87546 0.00000 0.00000 -0.00037 -0.00037 2.87509 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000722 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-5.828979D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,16) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,13) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,19) 1.4259 -DE/DX = 0.0 ! ! R15 R(12,13) 2.103 -DE/DX = 0.0 ! ! R16 R(12,14) 2.1598 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0845 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0827 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3606 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5743 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.4486 -DE/DX = 0.0 ! ! A9 A(4,3,16) 121.5868 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.0342 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.5026 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8864 -DE/DX = 0.0 ! ! A19 A(12,11,19) 130.4695 -DE/DX = 0.0 ! ! A20 A(11,12,13) 121.3556 -DE/DX = 0.0 ! ! A21 A(11,12,14) 113.8307 -DE/DX = 0.0 ! ! A22 A(4,13,12) 97.6476 -DE/DX = 0.0 ! ! A23 A(4,13,14) 123.9982 -DE/DX = 0.0 ! ! A24 A(4,13,15) 122.208 -DE/DX = 0.0 ! ! A25 A(12,13,15) 100.1642 -DE/DX = 0.0 ! ! A26 A(14,13,15) 113.3637 -DE/DX = 0.0 ! ! A27 A(3,16,17) 121.3429 -DE/DX = 0.0 ! ! A28 A(3,16,18) 122.7954 -DE/DX = 0.0 ! ! A29 A(17,16,18) 112.4709 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8424 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4667 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.087 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4907 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7895 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2118 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1782 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 173.1208 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.905 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) -6.9624 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1637 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 174.0822 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) -171.6937 -DE/DX = 0.0 ! ! D16 D(16,3,4,13) 1.2248 -DE/DX = 0.0 ! ! D17 D(2,3,16,17) 2.7093 -DE/DX = 0.0 ! ! D18 D(2,3,16,18) 160.3481 -DE/DX = 0.0 ! ! D19 D(4,3,16,17) 175.364 -DE/DX = 0.0 ! ! D20 D(4,3,16,18) -26.9972 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.95 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.6638 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) -174.9077 -DE/DX = 0.0 ! ! D24 D(13,4,5,9) 5.7061 -DE/DX = 0.0 ! ! D25 D(3,4,13,12) -59.3363 -DE/DX = 0.0 ! ! D26 D(3,4,13,14) 21.5353 -DE/DX = 0.0 ! ! D27 D(3,4,13,15) -166.4949 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) 113.4112 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) -165.7172 -DE/DX = 0.0 ! ! D30 D(5,4,13,15) 6.2526 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3365 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.1031 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.3041 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2564 -DE/DX = 0.0 ! ! D35 D(19,11,12,13) -102.096 -DE/DX = 0.0 ! ! D36 D(19,11,12,14) -134.3467 -DE/DX = 0.0 ! ! D37 D(11,12,13,4) 39.9721 -DE/DX = 0.0 ! ! 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T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 12:05:44 2017.