Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2220. 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 07-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\Endo_OptFreq_TS_P M6.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; ------------------- Endo_OptFreq_TS_PM6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.53682 -1.13967 -0.25859 C -1.46885 -1.39753 0.53187 C -0.5116 -0.35274 0.89237 C -0.74795 0.98973 0.36517 C -1.90109 1.19295 -0.50577 C -2.76101 0.18821 -0.79376 H 0.84649 -1.67805 1.89351 H -3.25411 -1.91769 -0.51987 H -1.28555 -2.39461 0.93077 C 0.63182 -0.66579 1.57957 C 0.16425 1.99263 0.55707 H -2.04636 2.19622 -0.90727 H -3.6301 0.33996 -1.42991 H 0.89826 1.99706 1.35588 O 1.8342 -1.36964 -1.18597 S 2.07079 -0.28006 -0.30208 O 1.76342 1.13169 -0.4157 H 0.1179 2.92687 0.01015 H 1.22747 0.06815 2.10592 Add virtual bond connecting atoms O17 and C11 Dist= 3.89D+00. Add virtual bond connecting atoms O17 and H14 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4491 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4622 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0894 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4615 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3703 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4593 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3692 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3535 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0813 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0603 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0835 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.1531 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4228 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4493 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8194 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5518 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6281 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.631 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3972 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9716 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4868 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4444 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7152 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0987 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9643 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5369 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7122 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.948 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3366 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2231 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8693 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9066 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.6756 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.2582 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6128 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.8462 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 98.3292 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1609 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3956 calculate D2E/DX2 analytically ! ! A26 A(17,11,18) 98.9266 calculate D2E/DX2 analytically ! ! A27 A(15,16,17) 131.4516 calculate D2E/DX2 analytically ! ! A28 A(11,17,16) 122.3201 calculate D2E/DX2 analytically ! ! A29 A(14,17,16) 114.3445 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8129 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3541 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4924 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3405 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1178 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.5315 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8241 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1748 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.06 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.3494 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.8107 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.3102 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0881 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.8884 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.8895 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.5194 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -162.4226 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.5198 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 24.577 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.0449 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6032 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8549 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.7931 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5261 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) 60.8271 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.9265 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 164.8717 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) -111.7752 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.6757 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3408 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0244 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3356 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2992 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,16) -40.1994 calculate D2E/DX2 analytically ! ! D36 D(18,11,17,16) -164.78 calculate D2E/DX2 analytically ! ! D37 D(15,16,17,11) 101.873 calculate D2E/DX2 analytically ! ! D38 D(15,16,17,14) 134.5706 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 -2.536822 -1.139673 -0.258588 2 6 0 -1.468850 -1.397532 0.531866 3 6 0 -0.511601 -0.352737 0.892367 4 6 0 -0.747953 0.989728 0.365165 5 6 0 -1.901093 1.192951 -0.505772 6 6 0 -2.761005 0.188208 -0.793760 7 1 0 0.846486 -1.678050 1.893512 8 1 0 -3.254111 -1.917688 -0.519874 9 1 0 -1.285549 -2.394605 0.930765 10 6 0 0.631824 -0.665787 1.579569 11 6 0 0.164245 1.992626 0.557069 12 1 0 -2.046355 2.196217 -0.907271 13 1 0 -3.630102 0.339956 -1.429913 14 1 0 0.898260 1.997060 1.355882 15 8 0 1.834201 -1.369640 -1.185972 16 16 0 2.070786 -0.280061 -0.302080 17 8 0 1.763417 1.131687 -0.415700 18 1 0 0.117904 2.926865 0.010151 19 1 0 1.227467 0.068151 2.105922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353467 0.000000 3 C 2.458757 1.462150 0.000000 4 C 2.850170 2.499298 1.461512 0.000000 5 C 2.430306 2.823850 2.504922 1.459302 0.000000 6 C 1.449115 2.437523 2.862772 2.457218 1.353475 7 H 4.045758 2.700658 2.145494 3.463397 4.642026 8 H 1.089991 2.136323 3.459025 3.939186 3.392187 9 H 2.134268 1.089438 2.183963 3.473129 3.913194 10 C 3.693739 2.458854 1.370280 2.473720 3.770838 11 C 4.215727 3.763085 2.463721 1.369210 2.456569 12 H 3.433586 3.914034 3.477259 2.181870 1.090342 13 H 2.180955 3.396830 3.949412 3.457064 2.138015 14 H 4.923961 4.219652 2.779227 2.169391 3.456693 15 O 4.474234 3.723156 3.294901 3.826247 4.580608 16 S 4.687310 3.804370 2.846174 3.162731 4.241117 17 O 4.865780 4.212170 3.015006 2.633796 3.666129 18 H 4.863797 4.635772 3.454037 2.151335 2.710901 19 H 4.606476 3.449058 2.161994 2.789592 4.227766 6 7 8 9 10 6 C 0.000000 7 H 4.870148 0.000000 8 H 2.180130 4.764111 0.000000 9 H 3.438296 2.446611 2.491393 0.000000 10 C 4.227681 1.081349 4.590796 2.661969 0.000000 11 C 3.692933 3.965526 5.304293 4.635660 2.886398 12 H 2.134411 5.587742 4.304993 5.003284 4.641991 13 H 1.087680 5.929363 2.463026 4.306687 5.313428 14 H 4.613364 3.714587 6.007154 4.923055 2.685475 15 O 4.867919 3.248680 5.160907 3.906913 3.096665 16 S 4.879265 2.876440 5.575283 4.154057 2.400000 17 O 4.637184 3.750713 5.872404 4.852205 2.914192 18 H 4.053965 5.028233 5.926306 5.579897 3.954028 19 H 4.932593 1.799856 5.560836 3.709638 1.081898 11 12 13 14 15 11 C 0.000000 12 H 2.659416 0.000000 13 H 4.590913 2.495419 0.000000 14 H 1.084850 3.719178 5.568906 0.000000 15 O 4.139055 5.277473 5.730692 4.321074 0.000000 16 S 3.088388 4.842423 5.844361 3.051055 1.422821 17 O 2.060303 3.986130 5.544864 2.153107 2.618199 18 H 1.083545 2.461611 4.776341 1.812315 4.778738 19 H 2.689422 4.932130 6.014315 2.095621 3.643067 16 17 18 19 16 S 0.000000 17 O 1.449282 0.000000 18 H 3.767706 2.472191 0.000000 19 H 2.575056 2.788715 3.714247 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 -2.536822 -1.139673 -0.258588 2 6 0 -1.468850 -1.397532 0.531866 3 6 0 -0.511601 -0.352737 0.892367 4 6 0 -0.747953 0.989728 0.365165 5 6 0 -1.901093 1.192951 -0.505772 6 6 0 -2.761005 0.188208 -0.793760 7 1 0 0.846486 -1.678050 1.893512 8 1 0 -3.254111 -1.917688 -0.519874 9 1 0 -1.285549 -2.394605 0.930765 10 6 0 0.631824 -0.665787 1.579569 11 6 0 0.164245 1.992626 0.557069 12 1 0 -2.046355 2.196217 -0.907271 13 1 0 -3.630102 0.339956 -1.429913 14 1 0 0.898260 1.997060 1.355882 15 8 0 1.834201 -1.369640 -1.185972 16 16 0 2.070786 -0.280061 -0.302080 17 8 0 1.763417 1.131687 -0.415700 18 1 0 0.117904 2.926865 0.010151 19 1 0 1.227467 0.068151 2.105922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6463266 0.8049370 0.6900337 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.793898669123 -2.153669941166 -0.488660801889 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 -2.775724084200 -2.640952884529 1.005080778755 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 -0.966785581897 -0.666576516545 1.686328939387 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 -1.413426066909 1.870314688050 0.690061542677 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 -3.592544849801 2.254350558601 -0.955770866320 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 -5.217543077541 0.355661496909 -1.499989315878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.599626847630 -3.171055193614 3.578218808694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.149378475474 -3.623905183206 -0.982419784246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.429335443297 -4.525147798028 1.758890643437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.193974506220 -1.258155338615 2.984952517358 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.310378381324 3.765517202457 1.052707546482 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.867050198032 4.150248544172 -1.714494018948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.859898382999 0.642423700816 -2.702144264491 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.697465708972 3.773896212072 2.562245347871 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 O15 Shell 15 SP 6 bf 39 - 42 3.466137710124 -2.588244805491 -2.241162581909 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 S16 Shell 16 SPD 6 bf 43 - 51 3.913218620797 -0.529238906970 -0.570848770860 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 O17 Shell 17 SP 6 bf 52 - 55 3.332375458410 2.138578196778 -0.785559454079 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.222806628494 5.530973057395 0.019182309337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.319576685244 0.128786450642 3.979615536581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7917151586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.514861240492E-02 A.U. after 22 cycles NFock= 21 Conv=0.90D-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=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.70D-05 Max=7.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.06D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.49D-07 Max=5.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.29D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.61D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.23D-09 Max=4.52D-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 -- -1.17000 -1.09757 -1.08556 -1.01433 -0.98797 Alpha occ. eigenvalues -- -0.90140 -0.84412 -0.77118 -0.74743 -0.71361 Alpha occ. eigenvalues -- -0.63155 -0.60934 -0.58992 -0.56558 -0.54422 Alpha occ. eigenvalues -- -0.53557 -0.52556 -0.51806 -0.50956 -0.49460 Alpha occ. eigenvalues -- -0.47861 -0.45293 -0.44249 -0.43202 -0.42675 Alpha occ. eigenvalues -- -0.39817 -0.37704 -0.34259 -0.31004 Alpha virt. eigenvalues -- -0.03155 -0.01180 0.02048 0.03342 0.04508 Alpha virt. eigenvalues -- 0.09455 0.10414 0.14278 0.14499 0.16063 Alpha virt. eigenvalues -- 0.17110 0.18437 0.18956 0.19548 0.20877 Alpha virt. eigenvalues -- 0.20981 0.21406 0.21585 0.21654 0.22499 Alpha virt. eigenvalues -- 0.22677 0.22831 0.23536 0.28409 0.29368 Alpha virt. eigenvalues -- 0.29918 0.30529 0.33540 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17000 -1.09757 -1.08556 -1.01433 -0.98797 1 1 C 1S 0.01398 -0.22927 -0.23250 0.37650 -0.15444 2 1PX 0.00791 -0.06467 -0.05778 0.01780 -0.08470 3 1PY 0.00429 -0.05852 -0.05446 0.06564 0.08185 4 1PZ 0.00320 -0.02664 -0.02337 -0.00589 -0.08018 5 2 C 1S 0.03020 -0.25230 -0.23366 0.15337 -0.36616 6 1PX 0.01276 0.00027 0.01654 -0.15232 -0.04168 7 1PY 0.01296 -0.08899 -0.07171 -0.00241 -0.01869 8 1PZ 0.00074 0.02578 0.03145 -0.09878 -0.02133 9 3 C 1S 0.08319 -0.33384 -0.22553 -0.27009 -0.31432 10 1PX 0.03070 0.02175 0.05150 -0.15144 -0.03673 11 1PY 0.00633 -0.03679 -0.00106 -0.08042 0.18523 12 1PZ -0.00822 0.03618 0.03593 -0.06306 -0.06134 13 4 C 1S 0.05959 -0.34060 -0.20978 -0.28111 0.28760 14 1PX 0.02193 -0.00155 0.04852 -0.16690 -0.03306 15 1PY -0.01572 0.04796 0.04889 -0.04398 0.19249 16 1PZ 0.00388 0.00326 0.01469 -0.08572 -0.08953 17 5 C 1S 0.01962 -0.25834 -0.22528 0.14348 0.38338 18 1PX 0.00905 -0.02932 -0.00312 -0.13368 0.02915 19 1PY -0.00658 0.07478 0.07398 -0.10707 0.01188 20 1PZ 0.00580 -0.04099 -0.02583 -0.05735 0.01696 21 6 C 1S 0.01208 -0.22711 -0.22694 0.36598 0.18068 22 1PX 0.00705 -0.07665 -0.06740 0.03715 0.05242 23 1PY -0.00039 0.00337 0.00789 -0.04921 0.13340 24 1PZ 0.00414 -0.05262 -0.04836 0.04005 -0.00305 25 7 H 1S 0.02929 -0.05135 -0.03220 -0.10412 -0.14091 26 8 H 1S 0.00284 -0.06527 -0.06973 0.14401 -0.06267 27 9 H 1S 0.01085 -0.07660 -0.07203 0.03897 -0.16776 28 10 C 1S 0.08363 -0.16959 -0.07941 -0.30677 -0.30998 29 1PX 0.00211 0.06940 0.05538 0.06853 0.09711 30 1PY 0.01478 -0.03943 0.00097 -0.05730 0.02452 31 1PZ -0.03976 0.04630 0.02733 0.04363 0.04501 32 11 C 1S 0.03932 -0.19765 -0.06114 -0.34396 0.31137 33 1PX 0.00154 0.04099 0.05459 0.04627 -0.08774 34 1PY -0.02783 0.08059 0.02598 0.08503 -0.02798 35 1PZ -0.00215 0.01142 0.00309 -0.01348 -0.04179 36 12 H 1S 0.00555 -0.08130 -0.06876 0.03401 0.17792 37 13 H 1S 0.00232 -0.06404 -0.06730 0.13843 0.07255 38 14 H 1S 0.02378 -0.08381 -0.00664 -0.15334 0.09520 39 15 O 1S 0.48348 0.38509 -0.39172 -0.02521 0.05313 40 1PX 0.02849 0.03228 -0.02401 0.00802 0.00767 41 1PY 0.22468 0.09014 -0.06814 0.00871 0.01191 42 1PZ 0.15298 0.08193 -0.08321 -0.01257 -0.00155 43 16 S 1S 0.62567 0.02888 0.06864 0.03576 -0.00807 44 1PX -0.11834 0.02994 -0.00971 0.03337 0.01477 45 1PY 0.01079 -0.27049 0.36233 0.07588 -0.00081 46 1PZ -0.18640 -0.12217 0.07898 -0.04748 -0.04157 47 1D 0 -0.02472 0.01899 -0.03174 -0.01057 -0.00050 48 1D+1 0.01097 0.00878 -0.00524 0.00409 0.00382 49 1D-1 0.05463 0.04026 -0.04178 -0.00524 0.00705 50 1D+2 -0.08264 0.00120 -0.02588 -0.01829 -0.00385 51 1D-2 -0.00534 0.02229 -0.02920 -0.00436 -0.00167 52 17 O 1S 0.39489 -0.33030 0.52796 0.13733 0.02806 53 1PX 0.02703 0.00338 0.04695 0.06120 -0.02569 54 1PY -0.23458 0.08294 -0.16331 -0.06122 0.01803 55 1PZ -0.00115 -0.04015 0.02391 -0.03457 0.00488 56 18 H 1S 0.00936 -0.06620 -0.02091 -0.12002 0.14580 57 19 H 1S 0.03997 -0.07208 -0.01465 -0.13954 -0.09628 6 7 8 9 10 O O O O O Eigenvalues -- -0.90140 -0.84412 -0.77118 -0.74743 -0.71361 1 1 C 1S 0.30651 0.26982 0.10921 -0.13119 0.20183 2 1PX 0.07826 -0.16633 -0.13436 -0.00104 -0.05181 3 1PY -0.14451 0.05821 0.14420 0.10850 -0.13108 4 1PZ 0.09538 -0.13043 -0.13045 -0.03016 0.00473 5 2 C 1S 0.27874 -0.20242 -0.29800 0.02752 -0.13243 6 1PX -0.16459 -0.11714 -0.02087 0.14167 -0.19461 7 1PY -0.05078 -0.06959 0.18620 0.07105 -0.05876 8 1PZ -0.09254 -0.06434 -0.06411 0.08233 -0.11027 9 3 C 1S -0.14226 -0.17661 0.19596 0.16193 -0.14101 10 1PX -0.14435 0.22188 -0.00608 -0.04900 0.09931 11 1PY 0.02242 -0.00707 0.30937 -0.07238 0.13753 12 1PZ -0.08686 0.13365 -0.08233 0.01808 0.04964 13 4 C 1S 0.10340 -0.20478 0.22489 -0.12099 0.17229 14 1PX 0.14037 0.17520 0.09093 0.07064 -0.12202 15 1PY 0.13991 0.13520 -0.25502 -0.08240 0.03891 16 1PZ 0.04436 0.07033 0.14337 0.06504 -0.09677 17 5 C 1S -0.30167 -0.17038 -0.28297 -0.07794 0.10937 18 1PX 0.13681 -0.14807 0.05458 -0.13154 0.19727 19 1PY 0.06486 -0.04206 -0.17113 -0.07823 0.08713 20 1PZ 0.07126 -0.09309 0.09007 -0.06943 0.11159 21 6 C 1S -0.25862 0.30782 0.10108 0.15443 -0.19939 22 1PX -0.03987 -0.12293 -0.06846 -0.04555 0.07159 23 1PY -0.20634 -0.14824 -0.22787 0.04767 -0.09967 24 1PZ 0.03228 -0.04174 0.02136 -0.04482 0.07916 25 7 H 1S -0.14653 0.15780 -0.17894 -0.06458 0.15214 26 8 H 1S 0.15311 0.17884 0.05972 -0.10081 0.17023 27 9 H 1S 0.11578 -0.07667 -0.25269 0.00587 -0.07150 28 10 C 1S -0.32916 0.32212 -0.16501 -0.09108 0.24278 29 1PX 0.03175 0.09285 -0.06718 -0.15591 0.12183 30 1PY 0.00194 0.02137 0.14590 -0.00643 0.00370 31 1PZ 0.01308 0.05945 -0.08008 -0.02900 0.13394 32 11 C 1S 0.36965 0.26828 -0.15181 0.08939 -0.21868 33 1PX -0.01483 0.09481 -0.03797 0.13945 -0.11392 34 1PY -0.00038 0.05606 -0.17774 0.05324 -0.12139 35 1PZ -0.00295 0.05289 0.04723 0.01769 -0.07939 36 12 H 1S -0.12594 -0.06566 -0.24812 -0.05263 0.05792 37 13 H 1S -0.12459 0.19719 0.05267 0.11127 -0.16281 38 14 H 1S 0.15700 0.19177 -0.07352 0.10306 -0.17522 39 15 O 1S 0.06254 -0.00938 -0.02728 0.42044 0.28509 40 1PX 0.00542 -0.00832 0.00057 -0.03339 -0.03274 41 1PY 0.00411 -0.00785 0.01462 -0.15171 -0.14026 42 1PZ -0.01032 0.02001 -0.00167 -0.14560 -0.10595 43 16 S 1S -0.03998 0.02473 0.01947 -0.43627 -0.28249 44 1PX 0.01298 -0.02940 -0.00497 -0.01928 -0.01991 45 1PY 0.00037 -0.03529 0.01540 -0.00384 0.00173 46 1PZ -0.04600 0.07138 -0.01739 -0.08256 -0.00199 47 1D 0 -0.00069 0.00676 -0.00199 -0.00097 0.00050 48 1D+1 0.00422 -0.00479 0.00051 0.00428 -0.00090 49 1D-1 0.00818 0.00436 -0.00100 0.01309 -0.00221 50 1D+2 -0.00248 0.01001 0.00061 -0.00739 -0.00653 51 1D-2 -0.00226 0.00069 -0.00212 -0.00013 0.00103 52 17 O 1S 0.05424 -0.04011 -0.05777 0.43714 0.26596 53 1PX -0.04110 -0.05166 0.01025 -0.08009 -0.01216 54 1PY 0.04208 0.03719 -0.04974 0.26736 0.13559 55 1PZ 0.01412 0.05960 -0.01102 -0.01384 -0.03997 56 18 H 1S 0.16962 0.13293 -0.17620 0.06419 -0.14037 57 19 H 1S -0.13299 0.21160 -0.07186 -0.10349 0.18528 11 12 13 14 15 O O O O O Eigenvalues -- -0.63155 -0.60934 -0.58992 -0.56558 -0.54422 1 1 C 1S -0.03624 -0.02615 0.18446 0.01525 -0.02401 2 1PX 0.26278 0.10883 -0.10730 -0.03309 -0.11435 3 1PY 0.21727 -0.25301 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1PZ 0.00000 1.62381 43 16 S 1S 0.00000 0.00000 1.88059 44 1PX 0.00000 0.00000 0.00000 0.82487 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77561 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.85588 47 1D 0 0.00000 0.07007 48 1D+1 0.00000 0.00000 0.01611 49 1D-1 0.00000 0.00000 0.00000 0.13386 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.18457 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07821 52 17 O 1S 0.00000 1.88333 53 1PX 0.00000 0.00000 1.61716 54 1PY 0.00000 0.00000 0.00000 1.42699 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.70508 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85302 57 19 H 1S 0.00000 0.82925 Gross orbital populations: 1 1 1 C 1S 1.10813 2 1PX 0.99717 3 1PY 1.00794 4 1PZ 0.94820 5 2 C 1S 1.11266 6 1PX 1.01235 7 1PY 1.06688 8 1PZ 1.04981 9 3 C 1S 1.08936 10 1PX 0.90228 11 1PY 0.93193 12 1PZ 0.88801 13 4 C 1S 1.08708 14 1PX 1.00924 15 1PY 0.98871 16 1PZ 1.06269 17 5 C 1S 1.10894 18 1PX 0.96189 19 1PY 1.04592 20 1PZ 0.96193 21 6 C 1S 1.10570 22 1PX 1.06144 23 1PY 0.98655 24 1PZ 1.05650 25 7 H 1S 0.82819 26 8 H 1S 0.85805 27 9 H 1S 0.83940 28 10 C 1S 1.12687 29 1PX 1.09387 30 1PY 1.16705 31 1PZ 1.13751 32 11 C 1S 1.13648 33 1PX 0.93776 34 1PY 1.02813 35 1PZ 0.99705 36 12 H 1S 0.85736 37 13 H 1S 0.84710 38 14 H 1S 0.85059 39 15 O 1S 1.87397 40 1PX 1.63578 41 1PY 1.47513 42 1PZ 1.62381 43 16 S 1S 1.88059 44 1PX 0.82487 45 1PY 0.77561 46 1PZ 0.85588 47 1D 0 0.07007 48 1D+1 0.01611 49 1D-1 0.13386 50 1D+2 0.18457 51 1D-2 0.07821 52 17 O 1S 1.88333 53 1PX 1.61716 54 1PY 1.42699 55 1PZ 1.70508 56 18 H 1S 0.85302 57 19 H 1S 0.82925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061439 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241707 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.811572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147721 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.078673 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.210192 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858052 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839405 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.525296 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.099418 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857364 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847097 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850593 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.608697 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819758 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.632561 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853015 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.829253 Mulliken charges: 1 1 C -0.061439 2 C -0.241707 3 C 0.188428 4 C -0.147721 5 C -0.078673 6 C -0.210192 7 H 0.171813 8 H 0.141948 9 H 0.160595 10 C -0.525296 11 C -0.099418 12 H 0.142636 13 H 0.152903 14 H 0.149407 15 O -0.608697 16 S 1.180242 17 O -0.632561 18 H 0.146985 19 H 0.170747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080509 2 C -0.081111 3 C 0.188428 4 C -0.147721 5 C 0.063963 6 C -0.057289 10 C -0.182736 11 C 0.196973 15 O -0.608697 16 S 1.180242 17 O -0.632561 APT charges: 1 1 C -0.061439 2 C -0.241707 3 C 0.188428 4 C -0.147721 5 C -0.078673 6 C -0.210192 7 H 0.171813 8 H 0.141948 9 H 0.160595 10 C -0.525296 11 C -0.099418 12 H 0.142636 13 H 0.152903 14 H 0.149407 15 O -0.608697 16 S 1.180242 17 O -0.632561 18 H 0.146985 19 H 0.170747 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080509 2 C -0.081111 3 C 0.188428 4 C -0.147721 5 C 0.063963 6 C -0.057289 10 C -0.182736 11 C 0.196973 15 O -0.608697 16 S 1.180242 17 O -0.632561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1418 Y= 1.3972 Z= 2.2694 Tot= 2.6688 N-N= 3.407917151586D+02 E-N=-6.101641521895D+02 KE=-3.439403452596D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169997 -0.907301 2 O -1.097572 -1.025066 3 O -1.085562 -0.952837 4 O -1.014330 -1.016424 5 O -0.987969 -1.004669 6 O -0.901396 -0.910528 7 O -0.844117 -0.860923 8 O -0.771181 -0.777528 9 O -0.747430 -0.653175 10 O -0.713606 -0.687889 11 O -0.631554 -0.622967 12 O -0.609339 -0.580939 13 O -0.589924 -0.608014 14 O -0.565578 -0.452658 15 O -0.544215 -0.403456 16 O -0.535568 -0.429060 17 O -0.525564 -0.525789 18 O -0.518064 -0.445456 19 O -0.509555 -0.521966 20 O -0.494600 -0.484672 21 O -0.478612 -0.442581 22 O -0.452929 -0.437678 23 O -0.442485 -0.338203 24 O -0.432024 -0.404442 25 O -0.426753 -0.316629 26 O -0.398175 -0.386195 27 O -0.377038 -0.371600 28 O -0.342589 -0.285046 29 O -0.310043 -0.343329 30 V -0.031554 -0.297378 31 V -0.011798 -0.160078 32 V 0.020484 -0.126874 33 V 0.033418 -0.273806 34 V 0.045081 -0.213449 35 V 0.094549 -0.215292 36 V 0.104141 -0.053815 37 V 0.142780 -0.216933 38 V 0.144987 -0.211475 39 V 0.160631 -0.228835 40 V 0.171102 -0.198557 41 V 0.184369 -0.217085 42 V 0.189558 -0.205419 43 V 0.195482 -0.213335 44 V 0.208773 -0.221339 45 V 0.209812 -0.237099 46 V 0.214059 -0.256733 47 V 0.215854 -0.243761 48 V 0.216535 -0.242745 49 V 0.224988 -0.221233 50 V 0.226773 -0.217154 51 V 0.228306 -0.233245 52 V 0.235363 -0.243537 53 V 0.284092 -0.062161 54 V 0.293680 -0.120949 55 V 0.299179 -0.096054 56 V 0.305290 -0.102537 57 V 0.335402 -0.039397 Total kinetic energy from orbitals=-3.439403452596D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.273 5.310 123.040 19.965 2.040 52.183 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 0.000050773 0.000015575 0.000004283 2 6 -0.000014980 0.000016168 -0.000028431 3 6 0.000025038 0.000148561 0.000003997 4 6 -0.000007153 -0.000181976 0.000010974 5 6 0.000037071 -0.000004296 -0.000001486 6 6 -0.000007135 0.000001301 0.000027612 7 1 0.000001579 0.000014196 -0.000025891 8 1 0.000000341 0.000004240 0.000017321 9 1 -0.000010906 0.000010593 0.000004304 10 6 0.001305103 0.000306669 -0.001788670 11 6 -0.001804849 0.000990942 0.001077939 12 1 -0.000010749 -0.000003486 0.000003658 13 1 0.000025780 -0.000000454 -0.000005981 14 1 0.000027240 -0.000028772 0.000002091 15 8 -0.000011226 0.000004134 -0.000026247 16 16 -0.001350076 -0.000494016 0.001852906 17 8 0.001780533 -0.000807067 -0.001148254 18 1 -0.000026926 -0.000017876 0.000008935 19 1 -0.000009457 0.000025564 0.000010941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852906 RMS 0.000608525 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 0.004698613 RMS 0.001110475 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 --- -0.04498 0.00587 0.00733 0.00857 0.01081 Eigenvalues --- 0.01521 0.01720 0.01957 0.02261 0.02308 Eigenvalues --- 0.02544 0.02644 0.02848 0.03041 0.03278 Eigenvalues --- 0.03462 0.06219 0.07210 0.07967 0.08549 Eigenvalues --- 0.09373 0.10320 0.10787 0.10939 0.11151 Eigenvalues --- 0.11251 0.13557 0.14789 0.14937 0.16456 Eigenvalues --- 0.18730 0.22502 0.24991 0.26251 0.26329 Eigenvalues --- 0.26810 0.27230 0.27462 0.27969 0.28050 Eigenvalues --- 0.29571 0.40244 0.41272 0.43209 0.45732 Eigenvalues --- 0.49009 0.57592 0.64277 0.67715 0.70745 Eigenvalues --- 0.81303 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.68714 0.31438 -0.29950 -0.25254 0.24302 R18 R20 A27 R7 D17 1 -0.17230 0.16074 -0.13958 0.12841 -0.11026 RFO step: Lambda0=6.635694138D-05 Lambda=-6.12460115D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02725012 RMS(Int)= 0.00032965 Iteration 2 RMS(Cart)= 0.00039752 RMS(Int)= 0.00008588 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55768 0.00007 0.00000 0.00083 0.00083 2.55851 R2 2.73843 0.00020 0.00000 -0.00061 -0.00061 2.73782 R3 2.05979 -0.00001 0.00000 0.00023 0.00023 2.06002 R4 2.76306 -0.00012 0.00000 -0.00261 -0.00261 2.76045 R5 2.05874 -0.00001 0.00000 0.00034 0.00034 2.05907 R6 2.76186 -0.00113 0.00000 -0.00148 -0.00148 2.76038 R7 2.58945 0.00010 0.00000 0.00681 0.00681 2.59626 R8 2.75768 -0.00017 0.00000 0.00116 0.00116 2.75884 R9 2.58743 -0.00093 0.00000 -0.00246 -0.00246 2.58498 R10 2.55770 0.00006 0.00000 -0.00005 -0.00005 2.55765 R11 2.06045 0.00000 0.00000 0.00006 0.00006 2.06051 R12 2.05542 -0.00002 0.00000 0.00030 0.00030 2.05571 R13 2.04345 -0.00002 0.00000 0.00236 0.00236 2.04581 R14 2.04449 0.00002 0.00000 0.00341 0.00341 2.04790 R15 2.05007 -0.00016 0.00000 -0.00075 -0.00071 2.04936 R16 3.89341 0.00054 0.00000 0.08998 0.08999 3.98339 R17 2.04760 -0.00002 0.00000 -0.00071 -0.00071 2.04689 R18 4.06878 0.00010 0.00000 0.01364 0.01361 4.08239 R19 2.68874 0.00002 0.00000 0.00560 0.00560 2.69434 R20 2.73875 0.00033 0.00000 0.00388 0.00388 2.74262 A1 2.10870 0.00003 0.00000 -0.00005 -0.00005 2.10864 A2 2.12148 -0.00002 0.00000 -0.00043 -0.00043 2.12105 A3 2.05300 -0.00001 0.00000 0.00048 0.00049 2.05348 A4 2.12286 -0.00028 0.00000 -0.00042 -0.00042 2.12245 A5 2.11878 0.00014 0.00000 -0.00058 -0.00058 2.11820 A6 2.04154 0.00014 0.00000 0.00100 0.00100 2.04254 A7 2.05053 0.00019 0.00000 0.00142 0.00142 2.05195 A8 2.10215 0.00097 0.00000 -0.00001 -0.00002 2.10213 A9 2.12433 -0.00123 0.00000 -0.00206 -0.00206 2.12227 A10 2.06121 0.00044 0.00000 -0.00058 -0.00058 2.06063 A11 2.11123 -0.00246 0.00000 0.00145 0.00145 2.11267 A12 2.10377 0.00195 0.00000 -0.00062 -0.00062 2.10314 A13 2.12428 -0.00038 0.00000 -0.00039 -0.00039 2.12389 A14 2.04113 0.00020 0.00000 0.00006 0.00006 2.04118 A15 2.11772 0.00018 0.00000 0.00034 0.00034 2.11806 A16 2.09829 -0.00001 0.00000 0.00007 0.00007 2.09836 A17 2.05721 0.00001 0.00000 0.00021 0.00021 2.05742 A18 2.12767 0.00000 0.00000 -0.00029 -0.00029 2.12738 A19 2.12364 0.00001 0.00000 -0.00497 -0.00536 2.11828 A20 2.15126 -0.00003 0.00000 -0.00737 -0.00775 2.14351 A21 1.96546 0.00002 0.00000 -0.00172 -0.00213 1.96333 A22 2.16152 0.00059 0.00000 0.00340 0.00320 2.16472 A23 1.71617 -0.00470 0.00000 -0.01439 -0.01438 1.70179 A24 2.13211 0.00032 0.00000 0.00129 0.00124 2.13335 A25 1.97913 -0.00069 0.00000 -0.00083 -0.00094 1.97819 A26 1.72660 0.00387 0.00000 0.02338 0.02340 1.74999 A27 2.29426 -0.00007 0.00000 -0.01653 -0.01653 2.27774 A28 2.13489 -0.00381 0.00000 -0.01739 -0.01755 2.11734 A29 1.99569 -0.00263 0.00000 -0.00946 -0.00926 1.98643 D1 0.01419 0.00024 0.00000 0.00056 0.00056 0.01475 D2 -3.13032 0.00047 0.00000 0.00178 0.00178 -3.12854 D3 -3.13273 -0.00005 0.00000 0.00051 0.00051 -3.13223 D4 0.00594 0.00018 0.00000 0.00173 0.00173 0.00767 D5 -0.00206 -0.00020 0.00000 0.00074 0.00074 -0.00131 D6 3.13342 -0.00024 0.00000 -0.00050 -0.00050 3.13292 D7 -3.13852 0.00008 0.00000 0.00080 0.00080 -3.13773 D8 -0.00305 0.00004 0.00000 -0.00044 -0.00044 -0.00350 D9 -0.00105 0.00015 0.00000 -0.00267 -0.00268 -0.00372 D10 -3.02552 0.00099 0.00000 0.00358 0.00358 -3.02193 D11 -3.13985 -0.00007 0.00000 -0.00384 -0.00384 3.13949 D12 0.11887 0.00077 0.00000 0.00241 0.00241 0.12128 D13 -0.02287 -0.00058 0.00000 0.00349 0.00349 -0.01938 D14 -3.03841 -0.00010 0.00000 0.00130 0.00130 -3.03711 D15 3.00002 -0.00127 0.00000 -0.00270 -0.00270 2.99732 D16 -0.01553 -0.00079 0.00000 -0.00489 -0.00489 -0.02041 D17 -0.02652 -0.00037 0.00000 -0.01882 -0.01876 -0.04528 D18 -2.83481 -0.00037 0.00000 0.03465 0.03460 -2.80021 D19 -3.04595 0.00040 0.00000 -0.01255 -0.01249 -3.05843 D20 0.42895 0.00040 0.00000 0.04093 0.04087 0.46982 D21 0.03569 0.00064 0.00000 -0.00238 -0.00238 0.03331 D22 -3.11721 0.00041 0.00000 -0.00165 -0.00165 -3.11886 D23 3.05179 -0.00017 0.00000 -0.00005 -0.00005 3.05174 D24 -0.10111 -0.00040 0.00000 0.00068 0.00068 -0.10043 D25 -0.39315 -0.00024 0.00000 0.02109 0.02109 -0.37207 D26 1.06163 -0.00349 0.00000 -0.02826 -0.02825 1.03338 D27 2.91342 -0.00191 0.00000 -0.00915 -0.00916 2.90426 D28 2.87755 0.00037 0.00000 0.01885 0.01884 2.89639 D29 -1.95084 -0.00288 0.00000 -0.03051 -0.03050 -1.98134 D30 -0.09906 -0.00130 0.00000 -0.01140 -0.01141 -0.11047 D31 -0.02340 -0.00025 0.00000 0.00022 0.00022 -0.02318 D32 3.12457 -0.00020 0.00000 0.00151 0.00151 3.12608 D33 3.13000 -0.00001 0.00000 -0.00054 -0.00054 3.12945 D34 -0.00522 0.00004 0.00000 0.00075 0.00075 -0.00447 D35 -0.70161 0.00006 0.00000 0.00339 0.00326 -0.69835 D36 -2.87595 -0.00001 0.00000 -0.00045 -0.00040 -2.87635 D37 1.77802 0.00038 0.00000 0.00561 0.00567 1.78369 D38 2.34870 -0.00037 0.00000 -0.00281 -0.00287 2.34583 Item Value Threshold Converged? Maximum Force 0.004699 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.087278 0.001800 NO RMS Displacement 0.027405 0.001200 NO Predicted change in Energy=-2.775183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529347 -1.138389 -0.266790 2 6 0 -1.453965 -1.394211 0.514982 3 6 0 -0.504995 -0.344961 0.878819 4 6 0 -0.753186 0.999256 0.363830 5 6 0 -1.914460 1.201227 -0.497567 6 6 0 -2.768021 0.191967 -0.788509 7 1 0 0.865290 -1.668826 1.867624 8 1 0 -3.241421 -1.920564 -0.530426 9 1 0 -1.259307 -2.393916 0.902227 10 6 0 0.650542 -0.655094 1.554175 11 6 0 0.151023 2.007190 0.557875 12 1 0 -2.070183 2.206766 -0.889436 13 1 0 -3.642124 0.342127 -1.418417 14 1 0 0.902541 2.006129 1.339734 15 8 0 1.806442 -1.410755 -1.139787 16 16 0 2.061309 -0.319878 -0.257803 17 8 0 1.788789 1.097657 -0.408458 18 1 0 0.100042 2.941870 0.012872 19 1 0 1.222180 0.080080 2.108394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353905 0.000000 3 C 2.457630 1.460769 0.000000 4 C 2.849904 2.498524 1.460730 0.000000 5 C 2.430051 2.823758 2.504341 1.459916 0.000000 6 C 1.448793 2.437579 2.861740 2.457470 1.353447 7 H 4.044829 2.698887 2.146633 3.464032 4.643096 8 H 1.090115 2.136568 3.457820 3.939080 3.392268 9 H 2.134468 1.089615 2.183519 3.472700 3.913273 10 C 3.696103 2.460724 1.373883 2.474722 3.772905 11 C 4.214157 3.761296 2.462920 1.367910 2.455555 12 H 3.433450 3.913968 3.476758 2.182484 1.090376 13 H 2.180928 3.397196 3.948539 3.457482 2.137952 14 H 4.924101 4.218489 2.778709 2.169704 3.458184 15 O 4.431182 3.656335 3.248604 3.823705 4.591298 16 S 4.663063 3.756133 2.806858 3.169846 4.263565 17 O 4.864799 4.192565 2.999946 2.658525 3.705769 18 H 4.862141 4.633428 3.452418 2.150563 2.710832 19 H 4.604359 3.445903 2.162325 2.791140 4.229245 6 7 8 9 10 6 C 0.000000 7 H 4.870168 0.000000 8 H 2.180252 4.762256 0.000000 9 H 3.438255 2.443697 2.491050 0.000000 10 C 4.229924 1.082598 4.592858 2.663843 0.000000 11 C 3.691693 3.967204 5.302859 4.634365 2.886155 12 H 2.134615 5.589149 4.305291 5.003384 4.643686 13 H 1.087836 5.929483 2.463506 4.306871 5.315800 14 H 4.614502 3.712862 6.007398 4.921930 2.681715 15 O 4.859818 3.161785 5.110005 3.812511 3.027302 16 S 4.885290 2.787034 5.545760 4.083355 2.320754 17 O 4.661463 3.699571 5.867499 4.816624 2.866997 18 H 4.053390 5.028342 5.924847 5.577580 3.951812 19 H 4.932167 1.801115 5.557849 3.705844 1.083702 11 12 13 14 15 11 C 0.000000 12 H 2.658626 0.000000 13 H 4.589785 2.495535 0.000000 14 H 1.084475 3.721094 5.570483 0.000000 15 O 4.159906 5.308235 5.730367 4.317425 0.000000 16 S 3.119258 4.883863 5.857851 3.050438 1.425786 17 O 2.107921 4.043901 5.575452 2.160308 2.612907 18 H 1.083169 2.462604 4.776093 1.811126 4.815161 19 H 2.695411 4.934515 6.014027 2.098254 3.621413 16 17 18 19 16 S 0.000000 17 O 1.451333 0.000000 18 H 3.815604 2.535845 0.000000 19 H 2.542242 2.773275 3.720249 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 -2.511240 -1.175965 -0.228911 2 6 0 -1.421887 -1.402900 0.542365 3 6 0 -0.486869 -0.332742 0.880521 4 6 0 -0.764848 1.000109 0.351404 5 6 0 -1.940130 1.170677 -0.497697 6 6 0 -2.779548 0.143104 -0.764699 7 1 0 0.918509 -1.619660 1.868848 8 1 0 -3.212818 -1.973707 -0.473345 9 1 0 -1.205024 -2.393924 0.939989 10 6 0 0.682239 -0.613990 1.545083 11 6 0 0.124019 2.025958 0.520899 12 1 0 -2.118226 2.168144 -0.900514 13 1 0 -3.663931 0.269870 -1.385332 14 1 0 0.885147 2.048137 1.293089 15 8 0 1.817396 -1.384926 -1.153367 16 16 0 2.064216 -0.278319 -0.288864 17 8 0 1.765186 1.132201 -0.454345 18 1 0 0.049964 2.952378 -0.035443 19 1 0 1.247860 0.138156 2.082445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576247 0.8117326 0.6889718 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 341.1001018597 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\Endo_OptFreq_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.009413 -0.003773 -0.005662 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540424957074E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 -0.000049004 0.000054631 -0.000051305 2 6 0.000080129 0.000061477 0.000081389 3 6 -0.000547856 0.000133528 -0.000184167 4 6 -0.000185864 -0.000235988 -0.000009850 5 6 0.000059805 0.000023478 0.000056927 6 6 -0.000020947 -0.000069237 0.000006149 7 1 -0.000103245 -0.000116794 0.000215600 8 1 0.000000175 -0.000001960 -0.000000713 9 1 0.000001646 -0.000005204 -0.000004423 10 6 0.000287497 -0.000147329 0.000155654 11 6 0.000186925 0.000063569 -0.000032522 12 1 -0.000001197 -0.000000061 0.000000093 13 1 0.000001589 -0.000000052 -0.000001223 14 1 -0.000021590 0.000015512 0.000043158 15 8 -0.000028208 -0.000121936 -0.000130451 16 16 0.000399163 -0.000006431 -0.000250737 17 8 0.000047547 0.000218991 -0.000081783 18 1 -0.000057322 0.000066608 0.000021606 19 1 -0.000049243 0.000067196 0.000166598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547856 RMS 0.000137424 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 0.001411086 RMS 0.000300691 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 --- -0.04821 0.00587 0.00732 0.00856 0.01081 Eigenvalues --- 0.01523 0.01709 0.01947 0.02262 0.02308 Eigenvalues --- 0.02558 0.02650 0.02837 0.03041 0.03245 Eigenvalues --- 0.03463 0.06214 0.07230 0.07993 0.08545 Eigenvalues --- 0.09378 0.10320 0.10787 0.10939 0.11151 Eigenvalues --- 0.11251 0.13556 0.14789 0.14941 0.16457 Eigenvalues --- 0.18735 0.22685 0.25110 0.26251 0.26334 Eigenvalues --- 0.26813 0.27228 0.27466 0.27975 0.28051 Eigenvalues --- 0.29661 0.40249 0.41296 0.43283 0.45732 Eigenvalues --- 0.49066 0.57765 0.64277 0.67720 0.70755 Eigenvalues --- 0.81659 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.72015 -0.30435 0.27640 -0.25362 0.20949 R18 R20 A27 R7 R6 1 -0.17507 0.15825 -0.12686 0.12430 -0.10818 RFO step: Lambda0=7.472694287D-06 Lambda=-1.65355881D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367604 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55851 0.00002 0.00000 0.00025 0.00025 2.55876 R2 2.73782 -0.00012 0.00000 -0.00034 -0.00034 2.73749 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76045 -0.00006 0.00000 -0.00038 -0.00038 2.76007 R5 2.05907 0.00000 0.00000 -0.00004 -0.00004 2.05904 R6 2.76038 0.00014 0.00000 -0.00089 -0.00089 2.75949 R7 2.59626 0.00042 0.00000 0.00079 0.00079 2.59706 R8 2.75884 -0.00002 0.00000 -0.00059 -0.00059 2.75825 R9 2.58498 0.00046 0.00000 0.00120 0.00120 2.58617 R10 2.55765 0.00001 0.00000 0.00029 0.00029 2.55794 R11 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R12 2.05571 0.00000 0.00000 -0.00004 -0.00004 2.05567 R13 2.04581 0.00015 0.00000 0.00021 0.00021 2.04602 R14 2.04790 0.00010 0.00000 0.00001 0.00001 2.04791 R15 2.04936 0.00004 0.00000 0.00016 0.00016 2.04952 R16 3.98339 0.00044 0.00000 -0.01134 -0.01134 3.97205 R17 2.04689 0.00005 0.00000 0.00024 0.00024 2.04713 R18 4.08239 0.00005 0.00000 -0.00094 -0.00094 4.08145 R19 2.69434 0.00018 0.00000 0.00017 0.00017 2.69451 R20 2.74262 0.00016 0.00000 0.00110 0.00110 2.74372 A1 2.10864 -0.00002 0.00000 -0.00002 -0.00002 2.10862 A2 2.12105 0.00001 0.00000 -0.00010 -0.00010 2.12095 A3 2.05348 0.00001 0.00000 0.00012 0.00012 2.05360 A4 2.12245 0.00007 0.00000 -0.00015 -0.00015 2.12229 A5 2.11820 -0.00004 0.00000 -0.00005 -0.00005 2.11815 A6 2.04254 -0.00003 0.00000 0.00020 0.00020 2.04274 A7 2.05195 -0.00003 0.00000 0.00011 0.00011 2.05206 A8 2.10213 -0.00025 0.00000 0.00017 0.00017 2.10231 A9 2.12227 0.00030 0.00000 -0.00027 -0.00027 2.12200 A10 2.06063 -0.00010 0.00000 0.00030 0.00030 2.06093 A11 2.11267 0.00064 0.00000 -0.00034 -0.00034 2.11234 A12 2.10314 -0.00052 0.00000 0.00008 0.00008 2.10322 A13 2.12389 0.00010 0.00000 -0.00015 -0.00016 2.12373 A14 2.04118 -0.00005 0.00000 0.00027 0.00027 2.04145 A15 2.11806 -0.00005 0.00000 -0.00011 -0.00011 2.11795 A16 2.09836 -0.00002 0.00000 -0.00010 -0.00010 2.09826 A17 2.05742 0.00001 0.00000 0.00017 0.00017 2.05759 A18 2.12738 0.00001 0.00000 -0.00007 -0.00007 2.12731 A19 2.11828 -0.00006 0.00000 -0.00054 -0.00055 2.11773 A20 2.14351 -0.00006 0.00000 -0.00038 -0.00038 2.14313 A21 1.96333 0.00002 0.00000 -0.00033 -0.00033 1.96300 A22 2.16472 -0.00013 0.00000 -0.00070 -0.00070 2.16402 A23 1.70179 0.00141 0.00000 0.00295 0.00295 1.70474 A24 2.13335 -0.00011 0.00000 -0.00044 -0.00045 2.13290 A25 1.97819 0.00019 0.00000 0.00046 0.00046 1.97864 A26 1.74999 -0.00098 0.00000 -0.00230 -0.00230 1.74770 A27 2.27774 -0.00006 0.00000 -0.00073 -0.00073 2.27701 A28 2.11734 0.00090 0.00000 0.00079 0.00079 2.11813 A29 1.98643 0.00062 0.00000 0.00032 0.00032 1.98675 D1 0.01475 -0.00007 0.00000 0.00000 0.00000 0.01474 D2 -3.12854 -0.00012 0.00000 0.00017 0.00017 -3.12838 D3 -3.13223 0.00001 0.00000 -0.00002 -0.00002 -3.13225 D4 0.00767 -0.00004 0.00000 0.00015 0.00015 0.00782 D5 -0.00131 0.00005 0.00000 -0.00024 -0.00024 -0.00156 D6 3.13292 0.00006 0.00000 -0.00027 -0.00027 3.13265 D7 -3.13773 -0.00003 0.00000 -0.00023 -0.00023 -3.13796 D8 -0.00350 -0.00001 0.00000 -0.00025 -0.00025 -0.00375 D9 -0.00372 -0.00002 0.00000 0.00067 0.00067 -0.00305 D10 -3.02193 -0.00025 0.00000 0.00057 0.00057 -3.02136 D11 3.13949 0.00002 0.00000 0.00051 0.00051 3.14000 D12 0.12128 -0.00020 0.00000 0.00041 0.00041 0.12169 D13 -0.01938 0.00014 0.00000 -0.00108 -0.00108 -0.02046 D14 -3.03711 -0.00001 0.00000 -0.00144 -0.00144 -3.03855 D15 2.99732 0.00032 0.00000 -0.00095 -0.00095 2.99637 D16 -0.02041 0.00018 0.00000 -0.00130 -0.00130 -0.02172 D17 -0.04528 -0.00009 0.00000 -0.00214 -0.00214 -0.04742 D18 -2.80021 0.00024 0.00000 0.00193 0.00193 -2.79829 D19 -3.05843 -0.00030 0.00000 -0.00227 -0.00227 -3.06071 D20 0.46982 0.00003 0.00000 0.00180 0.00180 0.47161 D21 0.03331 -0.00016 0.00000 0.00088 0.00088 0.03419 D22 -3.11886 -0.00011 0.00000 0.00072 0.00072 -3.11814 D23 3.05174 0.00007 0.00000 0.00120 0.00120 3.05295 D24 -0.10043 0.00012 0.00000 0.00105 0.00105 -0.09938 D25 -0.37207 0.00009 0.00000 -0.00467 -0.00467 -0.37674 D26 1.03338 0.00082 0.00000 0.00275 0.00275 1.03614 D27 2.90426 0.00056 0.00000 0.00185 0.00185 2.90611 D28 2.89639 -0.00009 0.00000 -0.00505 -0.00505 2.89134 D29 -1.98134 0.00063 0.00000 0.00237 0.00237 -1.97897 D30 -0.11047 0.00038 0.00000 0.00147 0.00147 -0.10900 D31 -0.02318 0.00007 0.00000 -0.00021 -0.00021 -0.02339 D32 3.12608 0.00005 0.00000 -0.00018 -0.00018 3.12589 D33 3.12945 0.00002 0.00000 -0.00005 -0.00005 3.12941 D34 -0.00447 0.00000 0.00000 -0.00002 -0.00002 -0.00450 D35 -0.69835 0.00003 0.00000 0.00094 0.00093 -0.69742 D36 -2.87635 -0.00001 0.00000 0.00114 0.00115 -2.87520 D37 1.78369 -0.00005 0.00000 -0.00214 -0.00214 1.78155 D38 2.34583 0.00008 0.00000 -0.00126 -0.00126 2.34457 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.013623 0.001800 NO RMS Displacement 0.003672 0.001200 NO Predicted change in Energy=-4.530684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531023 -1.138425 -0.265144 2 6 0 -1.455945 -1.394609 0.517159 3 6 0 -0.505702 -0.346174 0.879205 4 6 0 -0.752341 0.997317 0.362916 5 6 0 -1.912615 1.199839 -0.499169 6 6 0 -2.767676 0.191295 -0.788905 7 1 0 0.862557 -1.670147 1.870985 8 1 0 -3.244162 -1.920048 -0.527525 9 1 0 -1.262729 -2.394015 0.905840 10 6 0 0.650147 -0.656684 1.554709 11 6 0 0.153156 2.004920 0.557135 12 1 0 -2.066817 2.204972 -0.892661 13 1 0 -3.641322 0.341877 -1.419306 14 1 0 0.901035 2.004927 1.342594 15 8 0 1.808922 -1.403546 -1.146540 16 16 0 2.063661 -0.315114 -0.261364 17 8 0 1.788129 1.102868 -0.407872 18 1 0 0.102291 2.939833 0.012270 19 1 0 1.221584 0.078590 2.109012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354039 0.000000 3 C 2.457463 1.460566 0.000000 4 C 2.849485 2.498031 1.460258 0.000000 5 C 2.429954 2.823585 2.503892 1.459604 0.000000 6 C 1.448615 2.437525 2.861466 2.457222 1.353602 7 H 4.045017 2.698929 2.146780 3.463745 4.642847 8 H 1.090112 2.136626 3.457619 3.938665 3.392273 9 H 2.134544 1.089596 2.183450 3.472232 3.913080 10 C 3.696455 2.461029 1.374303 2.474482 3.772644 11 C 4.214449 3.761329 2.462816 1.368542 2.455879 12 H 3.433303 3.913788 3.476339 2.182373 1.090370 13 H 2.180859 3.397227 3.948250 3.457185 2.138032 14 H 4.923871 4.218239 2.778725 2.169953 3.457873 15 O 4.436470 3.664331 3.252563 3.821344 4.587651 16 S 4.667866 3.762848 2.811314 3.168922 4.261737 17 O 4.868146 4.197272 3.002991 2.656924 3.703140 18 H 4.862458 4.633616 3.452402 2.150981 2.710903 19 H 4.604325 3.445790 2.162491 2.790929 4.228831 6 7 8 9 10 6 C 0.000000 7 H 4.870171 0.000000 8 H 2.180167 4.762398 0.000000 9 H 3.438147 2.443835 2.491035 0.000000 10 C 4.230024 1.082707 4.593193 2.664291 0.000000 11 C 3.692197 3.966808 5.303171 4.634323 2.885531 12 H 2.134682 5.588874 4.305260 5.003184 4.643338 13 H 1.087813 5.929517 2.463598 4.306868 5.315881 14 H 4.614324 3.713064 6.007115 4.921719 2.681811 15 O 4.859698 3.173663 5.116992 3.824700 3.032706 16 S 4.886365 2.797441 5.551543 4.092562 2.326545 17 O 4.661707 3.706681 5.871652 4.823046 2.871019 18 H 4.053771 5.028393 5.925249 5.577785 3.951481 19 H 4.932020 1.801011 5.557766 3.705835 1.083707 11 12 13 14 15 11 C 0.000000 12 H 2.658986 0.000000 13 H 4.590217 2.495505 0.000000 14 H 1.084559 3.720823 5.570173 0.000000 15 O 4.154721 5.301623 5.729403 4.317144 0.000000 16 S 3.114887 4.879571 5.858267 3.050732 1.425873 17 O 2.101921 4.038597 5.575038 2.159809 2.613078 18 H 1.083295 2.462509 4.776341 1.811575 4.808365 19 H 2.694551 4.934077 6.013834 2.097837 3.624957 16 17 18 19 16 S 0.000000 17 O 1.451915 0.000000 18 H 3.810056 2.528440 0.000000 19 H 2.546130 2.775756 3.719658 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 -2.516304 -1.170049 -0.231600 2 6 0 -1.428813 -1.401788 0.541111 3 6 0 -0.490076 -0.335634 0.880728 4 6 0 -0.762266 0.998280 0.352580 5 6 0 -1.935048 1.174235 -0.498340 6 6 0 -2.778391 0.150158 -0.767182 7 1 0 0.908620 -1.628371 1.871254 8 1 0 -3.220779 -1.964868 -0.477206 9 1 0 -1.216539 -2.393877 0.938502 10 6 0 0.677766 -0.621702 1.546325 11 6 0 0.130441 2.021087 0.525349 12 1 0 -2.108453 2.172564 -0.901051 13 1 0 -3.661216 0.280945 -1.389157 14 1 0 0.887054 2.040757 1.302150 15 8 0 1.816851 -1.381634 -1.159649 16 16 0 2.065519 -0.279805 -0.289447 17 8 0 1.767517 1.132286 -0.448347 18 1 0 0.059680 2.949029 -0.029126 19 1 0 1.244540 0.127962 2.085947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575619 0.8106720 0.6889120 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 341.0620635856 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\Endo_OptFreq_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001423 0.000362 0.000960 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540818667139E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 -0.000000392 -0.000001000 0.000000710 2 6 -0.000001100 -0.000001821 -0.000001889 3 6 0.000018806 -0.000003401 -0.000017545 4 6 0.000010631 0.000026519 0.000005767 5 6 -0.000001728 -0.000002178 -0.000006404 6 6 0.000001206 0.000001910 0.000000322 7 1 0.000022181 0.000008479 -0.000023161 8 1 -0.000000043 -0.000000154 -0.000000489 9 1 -0.000000289 0.000000307 0.000000683 10 6 0.000007293 0.000003616 -0.000011540 11 6 -0.000006447 0.000000478 -0.000001014 12 1 0.000000151 0.000000235 -0.000000468 13 1 -0.000000600 0.000000118 0.000000073 14 1 0.000001459 -0.000000721 -0.000007860 15 8 -0.000000465 0.000001456 0.000008328 16 16 -0.000044034 -0.000008110 0.000046176 17 8 -0.000026847 -0.000010108 0.000028139 18 1 0.000005181 -0.000010514 -0.000005624 19 1 0.000015038 -0.000005110 -0.000014204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046176 RMS 0.000012870 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 0.000216675 RMS 0.000044783 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 --- -0.06285 0.00564 0.00730 0.00856 0.01081 Eigenvalues --- 0.01526 0.01717 0.01951 0.02265 0.02309 Eigenvalues --- 0.02589 0.02666 0.02843 0.03041 0.03241 Eigenvalues --- 0.03464 0.06233 0.07314 0.08016 0.08547 Eigenvalues --- 0.09413 0.10321 0.10787 0.10939 0.11151 Eigenvalues --- 0.11251 0.13561 0.14789 0.14946 0.16458 Eigenvalues --- 0.18744 0.22971 0.25380 0.26251 0.26349 Eigenvalues --- 0.26821 0.27229 0.27474 0.27988 0.28052 Eigenvalues --- 0.29880 0.40253 0.41345 0.43441 0.45733 Eigenvalues --- 0.49187 0.58111 0.64277 0.67718 0.70774 Eigenvalues --- 0.82239 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.72149 -0.30534 0.26258 -0.25653 0.19711 R18 R20 R7 A27 R6 1 -0.16121 0.16087 0.12795 -0.12175 -0.10909 RFO step: Lambda0=2.654028873D-07 Lambda=-3.95798814D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049728 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00001 0.00000 -0.00002 -0.00002 2.55874 R2 2.73749 0.00001 0.00000 0.00004 0.00004 2.73752 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76007 0.00000 0.00000 0.00003 0.00003 2.76010 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75949 -0.00002 0.00000 0.00013 0.00013 2.75962 R7 2.59706 0.00001 0.00000 -0.00003 -0.00003 2.59703 R8 2.75825 0.00000 0.00000 0.00009 0.00009 2.75834 R9 2.58617 -0.00006 0.00000 -0.00017 -0.00017 2.58600 R10 2.55794 0.00000 0.00000 -0.00004 -0.00004 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04602 -0.00001 0.00000 0.00000 0.00000 2.04602 R14 2.04791 0.00000 0.00000 0.00003 0.00003 2.04794 R15 2.04952 -0.00001 0.00000 -0.00004 -0.00004 2.04948 R16 3.97205 -0.00007 0.00000 0.00191 0.00191 3.97397 R17 2.04713 -0.00001 0.00000 -0.00003 -0.00003 2.04710 R18 4.08145 -0.00001 0.00000 0.00006 0.00006 4.08150 R19 2.69451 -0.00001 0.00000 0.00000 0.00000 2.69451 R20 2.74372 0.00000 0.00000 -0.00015 -0.00015 2.74357 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12229 -0.00001 0.00000 0.00003 0.00003 2.12232 A5 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11815 A6 2.04274 0.00000 0.00000 -0.00002 -0.00002 2.04272 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10231 0.00003 0.00000 -0.00006 -0.00006 2.10225 A9 2.12200 -0.00004 0.00000 0.00007 0.00007 2.12207 A10 2.06093 0.00002 0.00000 -0.00006 -0.00006 2.06087 A11 2.11234 -0.00009 0.00000 0.00010 0.00010 2.11244 A12 2.10322 0.00008 0.00000 -0.00005 -0.00005 2.10318 A13 2.12373 -0.00001 0.00000 0.00003 0.00003 2.12377 A14 2.04145 0.00001 0.00000 -0.00004 -0.00004 2.04141 A15 2.11795 0.00001 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.11773 0.00002 0.00000 0.00012 0.00012 2.11785 A20 2.14313 0.00001 0.00000 0.00005 0.00005 2.14317 A21 1.96300 -0.00001 0.00000 0.00000 0.00000 1.96300 A22 2.16402 0.00002 0.00000 0.00013 0.00013 2.16415 A23 1.70474 -0.00022 0.00000 -0.00044 -0.00044 1.70429 A24 2.13290 0.00001 0.00000 0.00003 0.00003 2.13292 A25 1.97864 -0.00003 0.00000 -0.00004 -0.00004 1.97860 A26 1.74770 0.00015 0.00000 0.00045 0.00045 1.74814 A27 2.27701 0.00001 0.00000 0.00012 0.00012 2.27713 A28 2.11813 -0.00012 0.00000 0.00006 0.00006 2.11819 A29 1.98675 -0.00008 0.00000 0.00021 0.00021 1.98696 D1 0.01474 0.00001 0.00000 -0.00002 -0.00002 0.01472 D2 -3.12838 0.00002 0.00000 -0.00002 -0.00002 -3.12840 D3 -3.13225 0.00000 0.00000 -0.00002 -0.00002 -3.13227 D4 0.00782 0.00001 0.00000 -0.00002 -0.00002 0.00780 D5 -0.00156 -0.00001 0.00000 0.00001 0.00001 -0.00154 D6 3.13265 -0.00001 0.00000 0.00002 0.00002 3.13267 D7 -3.13796 0.00000 0.00000 0.00002 0.00002 -3.13794 D8 -0.00375 0.00000 0.00000 0.00002 0.00002 -0.00373 D9 -0.00305 0.00001 0.00000 -0.00002 -0.00002 -0.00307 D10 -3.02136 0.00004 0.00000 -0.00008 -0.00008 -3.02144 D11 3.14000 0.00000 0.00000 -0.00001 -0.00001 3.13999 D12 0.12169 0.00003 0.00000 -0.00008 -0.00008 0.12161 D13 -0.02046 -0.00002 0.00000 0.00006 0.00006 -0.02040 D14 -3.03855 0.00000 0.00000 0.00011 0.00011 -3.03844 D15 2.99637 -0.00005 0.00000 0.00011 0.00011 2.99649 D16 -0.02172 -0.00003 0.00000 0.00016 0.00016 -0.02155 D17 -0.04742 0.00001 0.00000 0.00023 0.00023 -0.04719 D18 -2.79829 -0.00003 0.00000 -0.00027 -0.00027 -2.79856 D19 -3.06071 0.00004 0.00000 0.00017 0.00017 -3.06053 D20 0.47161 0.00000 0.00000 -0.00033 -0.00033 0.47128 D21 0.03419 0.00003 0.00000 -0.00007 -0.00007 0.03412 D22 -3.11814 0.00002 0.00000 -0.00005 -0.00005 -3.11819 D23 3.05295 -0.00001 0.00000 -0.00011 -0.00011 3.05284 D24 -0.09938 -0.00002 0.00000 -0.00009 -0.00009 -0.09947 D25 -0.37674 -0.00002 0.00000 0.00077 0.00077 -0.37596 D26 1.03614 -0.00013 0.00000 -0.00050 -0.00050 1.03563 D27 2.90611 -0.00009 0.00000 -0.00025 -0.00025 2.90585 D28 2.89134 0.00001 0.00000 0.00083 0.00083 2.89217 D29 -1.97897 -0.00010 0.00000 -0.00045 -0.00045 -1.97942 D30 -0.10900 -0.00006 0.00000 -0.00020 -0.00020 -0.10920 D31 -0.02339 -0.00001 0.00000 0.00003 0.00003 -0.02336 D32 3.12589 -0.00001 0.00000 0.00003 0.00003 3.12592 D33 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D34 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D35 -0.69742 -0.00001 0.00000 0.00008 0.00008 -0.69734 D36 -2.87520 0.00000 0.00000 0.00006 0.00006 -2.87514 D37 1.78155 0.00000 0.00000 0.00005 0.00005 1.78160 D38 2.34457 -0.00001 0.00000 0.00000 0.00000 2.34457 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001877 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-6.519716D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.530831 -1.138405 -0.265351 2 6 0 -1.455705 -1.394530 0.516883 3 6 0 -0.505614 -0.346003 0.879126 4 6 0 -0.752479 0.997603 0.363052 5 6 0 -1.912886 1.200032 -0.498959 6 6 0 -2.767745 0.191390 -0.788857 7 1 0 0.862902 -1.670017 1.870613 8 1 0 -3.243829 -1.920106 -0.527885 9 1 0 -1.262307 -2.393976 0.905384 10 6 0 0.650212 -0.656522 1.554634 11 6 0 0.152775 2.005302 0.557259 12 1 0 -2.067292 2.205215 -0.892247 13 1 0 -3.641445 0.341914 -1.419205 14 1 0 0.901231 2.005179 1.342141 15 8 0 1.808722 -1.404539 -1.145782 16 16 0 2.063535 -0.315852 -0.260936 17 8 0 1.788369 1.102081 -0.407804 18 1 0 0.101808 2.940173 0.012363 19 1 0 1.221728 0.078737 2.108910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457486 1.460582 0.000000 4 C 2.849554 2.498097 1.460326 0.000000 5 C 2.429963 2.823597 2.503948 1.459652 0.000000 6 C 1.448635 2.437529 2.861502 2.457269 1.353581 7 H 4.045045 2.698967 2.146835 3.463870 4.642958 8 H 1.090113 2.136623 3.457644 3.938733 3.392272 9 H 2.134533 1.089600 2.183453 3.472298 3.913096 10 C 3.696430 2.460989 1.374288 2.474578 3.772732 11 C 4.214419 3.761342 2.462866 1.368451 2.455812 12 H 3.433317 3.913802 3.476394 2.182393 1.090372 13 H 2.180868 3.397224 3.948289 3.457237 2.138021 14 H 4.923942 4.218319 2.778786 2.169927 3.457913 15 O 4.435956 3.663473 3.252215 3.821860 4.588304 16 S 4.667421 3.762126 2.810904 3.169299 4.262215 17 O 4.867809 4.196680 3.002581 2.657262 3.703673 18 H 4.862378 4.633577 3.452418 2.150899 2.710818 19 H 4.604374 3.445826 2.162518 2.791027 4.228959 6 7 8 9 10 6 C 0.000000 7 H 4.870238 0.000000 8 H 2.180179 4.762414 0.000000 9 H 3.438156 2.443829 2.491032 0.000000 10 C 4.230051 1.082706 4.593156 2.664207 0.000000 11 C 3.692118 3.967008 5.303139 4.634360 2.885742 12 H 2.134670 5.588995 4.305262 5.003203 4.643446 13 H 1.087818 5.929579 2.463592 4.306867 5.315911 14 H 4.614365 3.713195 6.007194 4.921810 2.681942 15 O 4.859880 3.172332 5.116236 3.823282 3.032148 16 S 4.886436 2.796209 5.550946 4.091470 2.325905 17 O 4.661838 3.705698 5.871205 4.822188 2.870409 18 H 4.053652 5.028540 5.925156 5.577763 3.951653 19 H 4.932103 1.801022 5.557811 3.705835 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.658897 0.000000 13 H 4.590139 2.495503 0.000000 14 H 1.084540 3.720838 5.570223 0.000000 15 O 4.155662 5.302650 5.729675 4.317346 0.000000 16 S 3.115800 4.880376 5.858415 3.050900 1.425876 17 O 2.102932 4.039519 5.575272 2.159839 2.613077 18 H 1.083279 2.462413 4.776220 1.811519 4.809509 19 H 2.694798 4.934219 6.013927 2.098055 3.624595 16 17 18 19 16 S 0.000000 17 O 1.451834 0.000000 18 H 3.811137 2.529745 0.000000 19 H 2.545685 2.775278 3.719886 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 -2.515637 -1.170951 -0.231199 2 6 0 -1.427893 -1.401933 0.541359 3 6 0 -0.489696 -0.335190 0.880691 4 6 0 -0.762737 0.998554 0.352365 5 6 0 -1.935845 1.173656 -0.498364 6 6 0 -2.778604 0.149049 -0.766915 7 1 0 0.909930 -1.627071 1.871140 8 1 0 -3.219681 -1.966217 -0.476599 9 1 0 -1.214973 -2.393844 0.938861 10 6 0 0.678336 -0.620571 1.546217 11 6 0 0.129329 2.021876 0.524665 12 1 0 -2.109922 2.171833 -0.901168 13 1 0 -3.661625 0.279211 -1.388750 14 1 0 0.886620 2.041981 1.300766 15 8 0 1.817104 -1.382063 -1.158827 16 16 0 2.065511 -0.279597 -0.289353 17 8 0 1.767268 1.132272 -0.449032 18 1 0 0.058005 2.949565 -0.030133 19 1 0 1.244960 0.129486 2.085486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575267 0.8107472 0.6888708 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 341.0623177731 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\Endo_OptFreq_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000215 -0.000037 -0.000150 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825173499E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 0.000000196 -0.000000071 0.000000050 2 6 -0.000000269 -0.000000307 -0.000000252 3 6 0.000003064 -0.000000251 -0.000000778 4 6 -0.000001755 0.000001090 0.000001272 5 6 0.000000304 -0.000000187 -0.000000247 6 6 -0.000000155 0.000000134 0.000000043 7 1 0.000000804 0.000000897 -0.000001397 8 1 -0.000000031 -0.000000006 0.000000032 9 1 -0.000000070 0.000000080 0.000000111 10 6 0.000000446 0.000000134 -0.000001223 11 6 0.000004743 -0.000002501 -0.000003326 12 1 0.000000072 -0.000000048 -0.000000175 13 1 0.000000013 0.000000015 0.000000026 14 1 -0.000000715 0.000000119 0.000000349 15 8 -0.000000205 0.000000422 0.000001025 16 16 -0.000003857 -0.000002160 0.000003008 17 8 -0.000002572 0.000002951 0.000002584 18 1 -0.000000610 0.000000213 0.000000063 19 1 0.000000597 -0.000000523 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004743 RMS 0.000001429 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 0.000014241 RMS 0.000003087 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 --- -0.05830 0.00552 0.00723 0.00857 0.01080 Eigenvalues --- 0.01521 0.01751 0.01969 0.02269 0.02310 Eigenvalues --- 0.02610 0.02708 0.02875 0.03041 0.03251 Eigenvalues --- 0.03467 0.06254 0.07317 0.08001 0.08547 Eigenvalues --- 0.09412 0.10320 0.10788 0.10939 0.11151 Eigenvalues --- 0.11251 0.13560 0.14789 0.14943 0.16458 Eigenvalues --- 0.18744 0.22852 0.25281 0.26251 0.26342 Eigenvalues --- 0.26816 0.27229 0.27470 0.27985 0.28052 Eigenvalues --- 0.29791 0.40252 0.41337 0.43401 0.45732 Eigenvalues --- 0.49162 0.58052 0.64277 0.67718 0.70771 Eigenvalues --- 0.82182 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.69218 -0.30032 0.29429 -0.25424 0.22604 R18 R20 A27 R7 D17 1 -0.16270 0.16186 -0.13348 0.13142 -0.11357 RFO step: Lambda0=2.186614331D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59703 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 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 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97397 -0.00001 0.00000 0.00014 0.00014 3.97411 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08150 0.00000 0.00000 0.00002 0.00002 4.08152 R19 2.69451 0.00000 0.00000 -0.00001 -0.00001 2.69451 R20 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 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 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00001 0.00000 0.00000 0.00000 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 2.11796 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 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A20 2.14317 0.00000 0.00000 0.00001 0.00001 2.14319 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A23 1.70429 -0.00001 0.00000 -0.00001 -0.00001 1.70428 A24 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A25 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A26 1.74814 0.00001 0.00000 0.00004 0.00004 1.74818 A27 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 A28 2.11819 -0.00001 0.00000 -0.00002 -0.00002 2.11817 A29 1.98696 -0.00001 0.00000 0.00001 0.00001 1.98697 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02144 0.00000 0.00000 -0.00002 -0.00002 -3.02146 D11 3.13999 0.00000 0.00000 0.00001 0.00001 3.13999 D12 0.12161 0.00000 0.00000 -0.00001 -0.00001 0.12160 D13 -0.02040 0.00000 0.00000 -0.00001 -0.00001 -0.02041 D14 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99649 0.00000 0.00000 0.00001 0.00001 2.99650 D16 -0.02155 0.00000 0.00000 0.00002 0.00002 -0.02153 D17 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D18 -2.79856 0.00000 0.00000 -0.00006 -0.00006 -2.79862 D19 -3.06053 0.00000 0.00000 0.00001 0.00001 -3.06053 D20 0.47128 0.00000 0.00000 -0.00008 -0.00008 0.47120 D21 0.03412 0.00000 0.00000 0.00000 0.00000 0.03412 D22 -3.11819 0.00000 0.00000 0.00001 0.00001 -3.11818 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09947 0.00000 0.00000 0.00000 0.00000 -0.09947 D25 -0.37596 0.00000 0.00000 0.00006 0.00006 -0.37590 D26 1.03563 -0.00001 0.00000 -0.00002 -0.00002 1.03562 D27 2.90585 0.00000 0.00000 0.00002 0.00002 2.90588 D28 2.89217 0.00000 0.00000 0.00007 0.00007 2.89223 D29 -1.97942 -0.00001 0.00000 -0.00001 -0.00001 -1.97943 D30 -0.10920 0.00000 0.00000 0.00003 0.00003 -0.10917 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02335 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69734 0.00000 0.00000 0.00004 0.00004 -0.69730 D36 -2.87514 0.00000 0.00000 0.00003 0.00003 -2.87511 D37 1.78160 0.00000 0.00000 -0.00003 -0.00003 1.78157 D38 2.34457 0.00000 0.00000 -0.00004 -0.00004 2.34453 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy= 2.291873D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,17) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4518 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.039 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0792 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0336 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6828 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3438 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7949 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4715 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9967 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6488 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2075 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3654 -DE/DX = 0.0 ! ! A26 A(17,11,18) 100.1613 -DE/DX = 0.0 ! ! A27 A(15,16,17) 130.4698 -DE/DX = 0.0 ! ! A28 A(11,17,16) 121.3633 -DE/DX = 0.0 ! ! A29 A(14,17,16) 113.8444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.244 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0884 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4888 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7908 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1758 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1158 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9079 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.968 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1689 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0896 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.686 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2348 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7036 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3456 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3556 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0024 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.955 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.659 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9148 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6992 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5411 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) 59.3375 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4932 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7091 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) -113.4123 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2566 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3382 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1019 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3026 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2573 -DE/DX = 0.0 ! ! D35 D(4,11,17,16) -39.9545 -DE/DX = 0.0 ! ! D36 D(18,11,17,16) -164.7334 -DE/DX = 0.0 ! ! D37 D(15,16,17,11) 102.0782 -DE/DX = 0.0 ! ! D38 D(15,16,17,14) 134.3339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.530831 -1.138405 -0.265351 2 6 0 -1.455705 -1.394530 0.516883 3 6 0 -0.505614 -0.346003 0.879126 4 6 0 -0.752479 0.997603 0.363052 5 6 0 -1.912886 1.200032 -0.498959 6 6 0 -2.767745 0.191390 -0.788857 7 1 0 0.862902 -1.670017 1.870613 8 1 0 -3.243829 -1.920106 -0.527885 9 1 0 -1.262307 -2.393976 0.905384 10 6 0 0.650212 -0.656522 1.554634 11 6 0 0.152775 2.005302 0.557259 12 1 0 -2.067292 2.205215 -0.892247 13 1 0 -3.641445 0.341914 -1.419205 14 1 0 0.901231 2.005179 1.342141 15 8 0 1.808722 -1.404539 -1.145782 16 16 0 2.063535 -0.315852 -0.260936 17 8 0 1.788369 1.102081 -0.407804 18 1 0 0.101808 2.940173 0.012363 19 1 0 1.221728 0.078737 2.108910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457486 1.460582 0.000000 4 C 2.849554 2.498097 1.460326 0.000000 5 C 2.429963 2.823597 2.503948 1.459652 0.000000 6 C 1.448635 2.437529 2.861502 2.457269 1.353581 7 H 4.045045 2.698967 2.146835 3.463870 4.642958 8 H 1.090113 2.136623 3.457644 3.938733 3.392272 9 H 2.134533 1.089600 2.183453 3.472298 3.913096 10 C 3.696430 2.460989 1.374288 2.474578 3.772732 11 C 4.214419 3.761342 2.462866 1.368451 2.455812 12 H 3.433317 3.913802 3.476394 2.182393 1.090372 13 H 2.180868 3.397224 3.948289 3.457237 2.138021 14 H 4.923942 4.218319 2.778786 2.169927 3.457913 15 O 4.435956 3.663473 3.252215 3.821860 4.588304 16 S 4.667421 3.762126 2.810904 3.169299 4.262215 17 O 4.867809 4.196680 3.002581 2.657262 3.703673 18 H 4.862378 4.633577 3.452418 2.150899 2.710818 19 H 4.604374 3.445826 2.162518 2.791027 4.228959 6 7 8 9 10 6 C 0.000000 7 H 4.870238 0.000000 8 H 2.180179 4.762414 0.000000 9 H 3.438156 2.443829 2.491032 0.000000 10 C 4.230051 1.082706 4.593156 2.664207 0.000000 11 C 3.692118 3.967008 5.303139 4.634360 2.885742 12 H 2.134670 5.588995 4.305262 5.003203 4.643446 13 H 1.087818 5.929579 2.463592 4.306867 5.315911 14 H 4.614365 3.713195 6.007194 4.921810 2.681942 15 O 4.859880 3.172332 5.116236 3.823282 3.032148 16 S 4.886436 2.796209 5.550946 4.091470 2.325905 17 O 4.661838 3.705698 5.871205 4.822188 2.870409 18 H 4.053652 5.028540 5.925156 5.577763 3.951653 19 H 4.932103 1.801022 5.557811 3.705835 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.658897 0.000000 13 H 4.590139 2.495503 0.000000 14 H 1.084540 3.720838 5.570223 0.000000 15 O 4.155662 5.302650 5.729675 4.317346 0.000000 16 S 3.115800 4.880376 5.858415 3.050900 1.425876 17 O 2.102932 4.039519 5.575272 2.159839 2.613077 18 H 1.083279 2.462413 4.776220 1.811519 4.809509 19 H 2.694798 4.934219 6.013927 2.098055 3.624595 16 17 18 19 16 S 0.000000 17 O 1.451834 0.000000 18 H 3.811137 2.529745 0.000000 19 H 2.545685 2.775278 3.719886 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 -2.515637 -1.170951 -0.231199 2 6 0 -1.427893 -1.401933 0.541359 3 6 0 -0.489696 -0.335190 0.880691 4 6 0 -0.762737 0.998554 0.352365 5 6 0 -1.935845 1.173656 -0.498364 6 6 0 -2.778604 0.149049 -0.766915 7 1 0 0.909930 -1.627071 1.871140 8 1 0 -3.219681 -1.966217 -0.476599 9 1 0 -1.214973 -2.393844 0.938861 10 6 0 0.678336 -0.620571 1.546217 11 6 0 0.129329 2.021876 0.524665 12 1 0 -2.109922 2.171833 -0.901168 13 1 0 -3.661625 0.279211 -1.388750 14 1 0 0.886620 2.041981 1.300766 15 8 0 1.817104 -1.382063 -1.158827 16 16 0 2.065511 -0.279597 -0.289353 17 8 0 1.767268 1.132272 -0.449032 18 1 0 0.058005 2.949565 -0.030133 19 1 0 1.244960 0.129486 2.085486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575267 0.8107472 0.6888708 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01744 0.28020 -0.16933 0.37493 -0.15798 2 1PX 0.00948 0.07615 -0.03872 0.01536 -0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 6 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04002 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 9 3 C 1S 0.09724 0.38047 -0.12674 -0.27198 -0.30997 10 1PX 0.03425 -0.03686 0.04714 -0.15042 -0.04022 11 1PY 0.00677 0.03571 0.01151 -0.08262 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06817 0.38383 -0.10966 -0.27891 0.29207 14 1PX 0.02353 -0.01062 0.04871 -0.16612 -0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00585 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02354 0.30726 -0.15144 0.14487 0.38240 18 1PX 0.01036 0.03228 0.00479 -0.13181 0.03104 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27695 -0.16400 0.36625 0.17675 22 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.03501 0.05693 -0.01691 -0.10552 -0.14018 26 8 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06411 27 9 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 28 10 C 1S 0.09885 0.18263 -0.02664 -0.30868 -0.30687 29 1PX 0.00115 -0.08345 0.03498 0.07196 0.09603 30 1PY 0.01571 0.03645 0.01517 -0.05435 0.02753 31 1PZ -0.04585 -0.04854 0.01270 0.04140 0.04128 32 11 C 1S 0.04406 0.20569 -0.00360 -0.33847 0.31397 33 1PX 0.00053 -0.05323 0.03962 0.04411 -0.08909 34 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03169 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00664 0.09598 -0.04539 0.03481 0.17745 37 13 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07087 38 14 H 1S 0.02620 0.08192 0.01765 -0.15045 0.09582 39 15 O 1S 0.47509 -0.28186 -0.47894 -0.02378 0.05897 40 1PX 0.02955 -0.02664 -0.03268 0.00838 0.00905 41 1PY 0.22481 -0.07527 -0.09054 0.00981 0.01409 42 1PZ 0.14907 -0.05981 -0.10117 -0.01354 -0.00149 43 16 S 1S 0.62511 -0.05901 0.05843 0.03922 -0.00587 44 1PX -0.12197 -0.02339 -0.01400 0.03445 0.01738 45 1PY 0.01078 0.16720 0.42122 0.08143 -0.00053 46 1PZ -0.18348 0.09978 0.09835 -0.05423 -0.04740 47 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 48 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 49 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 50 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 51 1D-2 -0.00389 -0.01389 -0.03385 -0.00481 -0.00161 52 17 O 1S 0.39510 0.16914 0.59369 0.15449 0.03065 53 1PX 0.02486 -0.01492 0.04288 0.05875 -0.02199 54 1PY -0.23576 -0.03170 -0.17858 -0.06510 0.01467 55 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00264 56 18 H 1S 0.01078 0.06885 -0.00173 -0.11759 0.14625 57 19 H 1S 0.04545 0.07305 0.00803 -0.13946 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30189 0.27569 0.10344 -0.14674 0.19183 2 1PX 0.08464 -0.16802 -0.14115 0.00149 -0.04886 3 1PY -0.14293 0.05062 0.14544 0.10891 -0.12683 4 1PZ 0.09581 -0.12550 -0.13064 -0.02701 0.00519 5 2 C 1S 0.28024 -0.19862 -0.29884 0.04900 -0.12705 6 1PX -0.16266 -0.12119 -0.01988 0.15538 -0.18488 7 1PY -0.05310 -0.07509 0.18804 0.06584 -0.06200 8 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13618 -0.18339 0.20361 0.16175 -0.13088 10 1PX -0.14826 0.22227 -0.01402 -0.04674 0.09432 11 1PY 0.01979 -0.00032 0.30597 -0.10000 0.13131 12 1PZ -0.08518 0.12751 -0.08085 0.02867 0.05403 13 4 C 1S 0.10887 -0.19991 0.21730 -0.14605 0.16045 14 1PX 0.13705 0.17437 0.10163 0.08221 -0.11980 15 1PY 0.14117 0.14447 -0.25720 -0.06328 0.03447 16 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08917 17 5 C 1S -0.30083 -0.17142 -0.28633 -0.07349 0.10648 18 1PX 0.13935 -0.14440 0.05282 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07632 0.08888 20 1PZ 0.07017 -0.08816 0.08590 -0.08115 0.10134 21 6 C 1S -0.26364 0.30221 0.10913 0.16770 -0.18833 22 1PX -0.03378 -0.11956 -0.06544 -0.05363 0.07108 23 1PY -0.20568 -0.15399 -0.22695 0.06319 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S -0.14841 0.15593 -0.17932 -0.06040 0.15028 26 8 H 1S 0.15053 0.18170 0.05571 -0.11079 0.16354 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02460 -0.06669 28 10 C 1S -0.33200 0.31791 -0.16510 -0.09025 0.23977 29 1PX 0.02961 0.09549 -0.07813 -0.16668 0.10616 30 1PY 0.00327 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13811 32 11 C 1S 0.36730 0.27446 -0.15001 0.12077 -0.20912 33 1PX -0.01727 0.09133 -0.02569 0.14434 -0.10422 34 1PY -0.00272 0.05760 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05002 0.04925 0.02347 -0.07160 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 38 14 H 1S 0.15464 0.19283 -0.06937 0.12476 -0.16430 39 15 O 1S 0.06569 -0.01846 -0.00128 0.40032 0.31364 40 1PX 0.00669 -0.00849 -0.00029 -0.03160 -0.03584 41 1PY 0.00565 -0.00715 0.00759 -0.14191 -0.15212 42 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 43 16 S 1S -0.04023 0.03297 -0.00695 -0.41635 -0.31013 44 1PX 0.01674 -0.03054 -0.00519 -0.01563 -0.02092 45 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 46 1PZ -0.05380 0.07897 -0.02597 -0.08777 -0.00340 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 49 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 50 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 51 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 52 17 O 1S 0.05732 -0.05198 -0.03152 0.41804 0.29725 53 1PX -0.03522 -0.04909 0.00430 -0.07435 -0.01833 54 1PY 0.03716 0.03396 -0.03245 0.25308 0.15718 55 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04156 56 18 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13452 57 19 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18002 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18476 0.01429 -0.02108 2 1PX 0.25917 0.12189 -0.10275 -0.04042 -0.13823 3 1PY 0.22778 -0.24829 -0.12713 -0.01216 -0.11629 4 1PZ 0.11134 0.14844 -0.04243 0.07614 -0.02685 5 2 C 1S -0.00620 0.07845 -0.18115 -0.00658 -0.00803 6 1PX -0.11176 -0.19916 -0.05140 -0.07877 0.04877 7 1PY 0.22486 -0.20048 0.18749 0.05287 -0.05405 8 1PZ -0.12768 -0.07264 -0.10220 0.08094 0.08924 9 3 C 1S -0.10236 -0.02697 0.20188 0.05863 0.02353 10 1PX -0.15140 0.08170 0.16005 -0.10873 -0.12603 11 1PY 0.05269 0.27298 -0.03030 0.07568 0.08707 12 1PZ -0.09880 -0.01192 0.05992 0.20843 -0.02676 13 4 C 1S -0.09190 -0.02705 -0.21227 -0.01083 0.06878 14 1PX -0.11645 0.17190 -0.10945 -0.11267 -0.09375 15 1PY -0.15451 -0.16601 -0.14002 0.01968 -0.13597 16 1PZ -0.02313 0.17010 -0.05928 0.21459 0.02852 17 5 C 1S -0.00557 0.08366 0.17286 0.01085 0.01848 18 1PX -0.00724 -0.23843 -0.00777 -0.08596 0.04001 19 1PY -0.27423 0.02786 0.20118 0.05547 0.01574 20 1PZ 0.07677 -0.16295 -0.07575 0.05895 0.05472 21 6 C 1S -0.03859 -0.03063 -0.19098 -0.01700 -0.01867 22 1PX 0.30360 0.01606 0.14046 -0.04011 -0.10129 23 1PY 0.00763 0.30611 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0.03072 -0.00735 0.01927 -0.00647 0.07336 44 1PX 0.00190 -0.06359 -0.04072 0.39721 0.22150 45 1PY -0.03499 0.00451 -0.02761 0.18221 -0.30996 46 1PZ 0.08731 0.08972 -0.00889 -0.21495 -0.00505 47 1D 0 0.00267 -0.00281 0.00171 0.01161 0.01557 48 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 49 1D-1 0.01246 0.01548 0.00857 -0.01636 0.06067 50 1D+2 0.00075 0.00395 0.00908 -0.03260 -0.01039 51 1D-2 0.00188 -0.00698 0.00374 0.00077 0.02735 52 17 O 1S 0.01548 -0.02771 0.00329 -0.09497 0.27028 53 1PX -0.02268 -0.07671 -0.04005 0.45799 0.05677 54 1PY 0.06263 -0.00537 0.04541 -0.12522 0.48179 55 1PZ 0.09597 0.13692 0.01596 -0.15936 -0.00978 56 18 H 1S 0.07235 -0.22059 0.18060 0.03611 -0.04288 57 19 H 1S 0.18854 0.14151 -0.11889 0.11850 0.02532 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03194 0.05397 -0.04949 0.00716 2 1PX -0.17870 0.23995 0.09807 0.12997 -0.09951 3 1PY -0.04143 0.11256 0.13240 0.02550 0.33998 4 1PZ -0.10193 0.12754 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-0.02533 44 1PX 0.04413 0.00839 0.24944 0.12814 -0.11597 45 1PY 0.07935 -0.05550 -0.06345 -0.05517 -0.05339 46 1PZ 0.34094 -0.00658 0.24282 0.13856 -0.02364 47 1D 0 -0.04884 0.00614 -0.04651 -0.01241 0.00823 48 1D+1 -0.01743 0.00050 -0.03382 -0.02081 0.01473 49 1D-1 0.01012 0.00270 0.02946 0.00885 0.02580 50 1D+2 -0.04062 0.00252 -0.05452 -0.01554 0.00855 51 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 52 17 O 1S -0.08593 0.05092 0.05635 0.05409 0.03582 53 1PX 0.12500 -0.02935 0.23422 0.11552 -0.12702 54 1PY -0.12770 0.06866 0.09117 0.10287 0.05871 55 1PZ 0.40024 -0.05092 0.28493 0.05762 0.02349 56 18 H 1S 0.01229 -0.01759 -0.18781 0.29804 -0.17255 57 19 H 1S 0.07339 0.09710 -0.20745 0.17894 0.18923 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 -0.03049 -0.00689 0.01486 0.00818 2 1PX -0.11075 0.28663 -0.07794 -0.02812 -0.05026 3 1PY -0.03924 0.07554 0.01363 0.31419 0.07628 4 1PZ 0.32503 0.08948 0.24444 -0.01784 0.02510 5 2 C 1S 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.058293 2 C -0.243022 3 C 0.191567 4 C -0.141918 5 C -0.079276 6 C -0.209058 7 H 0.173591 8 H 0.142547 9 H 0.161785 10 C -0.529634 11 C -0.101480 12 H 0.143517 13 H 0.153603 14 H 0.151136 15 O -0.621897 16 S 1.191537 17 O -0.645450 18 H 0.147419 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081237 3 C 0.191567 4 C -0.141918 5 C 0.064241 6 C -0.055455 10 C -0.182717 11 C 0.197075 15 O -0.621897 16 S 1.191537 17 O -0.645450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3979 Z= 2.4958 Tot= 2.8933 N-N= 3.410623177731D+02 E-N=-6.107048529303D+02 KE=-3.438850634503D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166869 -0.910243 2 O -1.097432 -1.073354 3 O -1.081536 -0.901451 4 O -1.015897 -1.014808 5 O -0.989763 -1.004418 6 O -0.902933 -0.910538 7 O -0.846323 -0.860952 8 O -0.773032 -0.778208 9 O -0.746394 -0.663241 10 O -0.713354 -0.678524 11 O -0.633003 -0.623532 12 O -0.610604 -0.581179 13 O -0.591270 -0.608798 14 O -0.564092 -0.457034 15 O -0.542228 -0.411862 16 O -0.534580 -0.438540 17 O -0.527144 -0.524046 18 O -0.517155 -0.439421 19 O -0.510290 -0.510883 20 O -0.496221 -0.483940 21 O -0.478661 -0.444146 22 O -0.454124 -0.442670 23 O -0.439603 -0.332755 24 O -0.433487 -0.429644 25 O -0.424429 -0.287681 26 O -0.399857 -0.381531 27 O -0.378275 -0.372100 28 O -0.341875 -0.293114 29 O -0.310617 -0.335640 30 V -0.035469 -0.293177 31 V -0.008137 -0.172471 32 V 0.022674 -0.138762 33 V 0.031839 -0.272284 34 V 0.045122 -0.197319 35 V 0.093211 -0.224259 36 V 0.104190 -0.046689 37 V 0.140925 -0.216699 38 V 0.143112 -0.210921 39 V 0.158660 -0.229718 40 V 0.169284 -0.198195 41 V 0.181687 -0.213877 42 V 0.187312 -0.207649 43 V 0.193704 -0.211951 44 V 0.206814 -0.223419 45 V 0.208168 -0.236795 46 V 0.212829 -0.253339 47 V 0.214349 -0.248318 48 V 0.214705 -0.242264 49 V 0.223194 -0.221077 50 V 0.224977 -0.220829 51 V 0.226759 -0.233532 52 V 0.233131 -0.242236 53 V 0.284566 -0.064574 54 V 0.294004 -0.120917 55 V 0.300045 -0.096023 56 V 0.305195 -0.103163 57 V 0.335973 -0.038826 Total kinetic energy from orbitals=-3.438850634503D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|DZ1814|07-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Endo_OptFreq_TS_PM6||0,1|C,-2.5308314862 ,-1.1384052911,-0.2653513169|C,-1.4557048947,-1.3945295477,0.516882504 |C,-0.505614389,-0.3460026855,0.8791262922|C,-0.7524788911,0.997602832 ,0.3630517807|C,-1.9128857953,1.2000320339,-0.4989590793|C,-2.76774466 65,0.1913903687,-0.7888572487|H,0.862902463,-1.6700168893,1.8706133326 |H,-3.2438290509,-1.9201061902,-0.5278851604|H,-1.2623071484,-2.393975 6818,0.9053842468|C,0.6502115098,-0.6565215707,1.5546341727|C,0.152774 5775,2.0053020831,0.557259477|H,-2.0672922664,2.2052153996,-0.89224701 34|H,-3.6414445493,0.3419136872,-1.4192051202|H,0.9012314857,2.0051785 687,1.3421406157|O,1.8087216629,-1.4045393811,-1.1457820301|S,2.063534 7791,-0.3158523847,-0.2609363658|O,1.7883689056,1.102081074,-0.4078039 618|H,0.1018082745,2.9401729734,0.0123625992|H,1.2217284797,0.07873660 14,2.1089102758||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD =2.279e-009|RMSF=1.429e-006|Dipole=-0.1737231,0.5413588,0.9861523|PG=C 01 [X(C8H8O2S1)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 10:40:16 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\Endo_OptFreq_TS_PM6.chk" ------------------- Endo_OptFreq_TS_PM6 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5308314862,-1.1384052911,-0.2653513169 C,0,-1.4557048947,-1.3945295477,0.516882504 C,0,-0.505614389,-0.3460026855,0.8791262922 C,0,-0.7524788911,0.997602832,0.3630517807 C,0,-1.9128857953,1.2000320339,-0.4989590793 C,0,-2.7677446665,0.1913903687,-0.7888572487 H,0,0.862902463,-1.6700168893,1.8706133326 H,0,-3.2438290509,-1.9201061902,-0.5278851604 H,0,-1.2623071484,-2.3939756818,0.9053842468 C,0,0.6502115098,-0.6565215707,1.5546341727 C,0,0.1527745775,2.0053020831,0.557259477 H,0,-2.0672922664,2.2052153996,-0.8922470134 H,0,-3.6414445493,0.3419136872,-1.4192051202 H,0,0.9012314857,2.0051785687,1.3421406157 O,0,1.8087216629,-1.4045393811,-1.1457820301 S,0,2.0635347791,-0.3158523847,-0.2609363658 O,0,1.7883689056,1.102081074,-0.4078039618 H,0,0.1018082745,2.9401729734,0.0123625992 H,0,1.2217284797,0.0787366014,2.1089102758 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4518 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.039 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.574 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4499 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5855 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0792 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0336 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5032 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6828 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9643 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3438 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7949 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4715 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9967 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.6488 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2075 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3654 calculate D2E/DX2 analytically ! ! A26 A(17,11,18) 100.1613 calculate D2E/DX2 analytically ! ! A27 A(15,16,17) 130.4698 calculate D2E/DX2 analytically ! ! A28 A(11,17,16) 121.3633 calculate D2E/DX2 analytically ! ! A29 A(14,17,16) 113.8444 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8434 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.244 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4468 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0884 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4888 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7908 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2135 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1758 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1158 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9079 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.968 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1689 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0896 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.686 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2348 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7036 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3456 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3556 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.0024 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.955 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.659 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9148 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6992 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5411 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) 59.3375 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4932 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7091 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) -113.4123 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2566 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3382 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1019 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3026 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2573 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,16) -39.9545 calculate D2E/DX2 analytically ! ! D36 D(18,11,17,16) -164.7334 calculate D2E/DX2 analytically ! ! D37 D(15,16,17,11) 102.0782 calculate D2E/DX2 analytically ! ! D38 D(15,16,17,14) 134.3339 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 -2.530831 -1.138405 -0.265351 2 6 0 -1.455705 -1.394530 0.516883 3 6 0 -0.505614 -0.346003 0.879126 4 6 0 -0.752479 0.997603 0.363052 5 6 0 -1.912886 1.200032 -0.498959 6 6 0 -2.767745 0.191390 -0.788857 7 1 0 0.862902 -1.670017 1.870613 8 1 0 -3.243829 -1.920106 -0.527885 9 1 0 -1.262307 -2.393976 0.905384 10 6 0 0.650212 -0.656522 1.554634 11 6 0 0.152775 2.005302 0.557259 12 1 0 -2.067292 2.205215 -0.892247 13 1 0 -3.641445 0.341914 -1.419205 14 1 0 0.901231 2.005179 1.342141 15 8 0 1.808722 -1.404539 -1.145782 16 16 0 2.063535 -0.315852 -0.260936 17 8 0 1.788369 1.102081 -0.407804 18 1 0 0.101808 2.940173 0.012363 19 1 0 1.221728 0.078737 2.108910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457486 1.460582 0.000000 4 C 2.849554 2.498097 1.460326 0.000000 5 C 2.429963 2.823597 2.503948 1.459652 0.000000 6 C 1.448635 2.437529 2.861502 2.457269 1.353581 7 H 4.045045 2.698967 2.146835 3.463870 4.642958 8 H 1.090113 2.136623 3.457644 3.938733 3.392272 9 H 2.134533 1.089600 2.183453 3.472298 3.913096 10 C 3.696430 2.460989 1.374288 2.474578 3.772732 11 C 4.214419 3.761342 2.462866 1.368451 2.455812 12 H 3.433317 3.913802 3.476394 2.182393 1.090372 13 H 2.180868 3.397224 3.948289 3.457237 2.138021 14 H 4.923942 4.218319 2.778786 2.169927 3.457913 15 O 4.435956 3.663473 3.252215 3.821860 4.588304 16 S 4.667421 3.762126 2.810904 3.169299 4.262215 17 O 4.867809 4.196680 3.002581 2.657262 3.703673 18 H 4.862378 4.633577 3.452418 2.150899 2.710818 19 H 4.604374 3.445826 2.162518 2.791027 4.228959 6 7 8 9 10 6 C 0.000000 7 H 4.870238 0.000000 8 H 2.180179 4.762414 0.000000 9 H 3.438156 2.443829 2.491032 0.000000 10 C 4.230051 1.082706 4.593156 2.664207 0.000000 11 C 3.692118 3.967008 5.303139 4.634360 2.885742 12 H 2.134670 5.588995 4.305262 5.003203 4.643446 13 H 1.087818 5.929579 2.463592 4.306867 5.315911 14 H 4.614365 3.713195 6.007194 4.921810 2.681942 15 O 4.859880 3.172332 5.116236 3.823282 3.032148 16 S 4.886436 2.796209 5.550946 4.091470 2.325905 17 O 4.661838 3.705698 5.871205 4.822188 2.870409 18 H 4.053652 5.028540 5.925156 5.577763 3.951653 19 H 4.932103 1.801022 5.557811 3.705835 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.658897 0.000000 13 H 4.590139 2.495503 0.000000 14 H 1.084540 3.720838 5.570223 0.000000 15 O 4.155662 5.302650 5.729675 4.317346 0.000000 16 S 3.115800 4.880376 5.858415 3.050900 1.425876 17 O 2.102932 4.039519 5.575272 2.159839 2.613077 18 H 1.083279 2.462413 4.776220 1.811519 4.809509 19 H 2.694798 4.934219 6.013927 2.098055 3.624595 16 17 18 19 16 S 0.000000 17 O 1.451834 0.000000 18 H 3.811137 2.529745 0.000000 19 H 2.545685 2.775278 3.719886 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 -2.515637 -1.170951 -0.231199 2 6 0 -1.427893 -1.401933 0.541359 3 6 0 -0.489696 -0.335190 0.880691 4 6 0 -0.762737 0.998554 0.352365 5 6 0 -1.935845 1.173656 -0.498364 6 6 0 -2.778604 0.149049 -0.766915 7 1 0 0.909930 -1.627071 1.871140 8 1 0 -3.219681 -1.966217 -0.476599 9 1 0 -1.214973 -2.393844 0.938861 10 6 0 0.678336 -0.620571 1.546217 11 6 0 0.129329 2.021876 0.524665 12 1 0 -2.109922 2.171833 -0.901168 13 1 0 -3.661625 0.279211 -1.388750 14 1 0 0.886620 2.041981 1.300766 15 8 0 1.817104 -1.382063 -1.158827 16 16 0 2.065511 -0.279597 -0.289353 17 8 0 1.767268 1.132272 -0.449032 18 1 0 0.058005 2.949565 -0.030133 19 1 0 1.244960 0.129486 2.085486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575267 0.8107472 0.6888708 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753865025901 -2.212777199010 -0.436903274777 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 -2.698326666509 -2.649269585136 1.023020973560 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 -0.925391375032 -0.633416822906 1.664265641801 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 -1.441363261254 1.886992832955 0.665874289629 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 -3.658216418825 2.217888099665 -0.941771750724 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 -5.250800681317 0.281661150894 -1.449259319804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.719518686857 -3.074718230804 3.535942376071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.084315015349 -3.715611336704 -0.900640759572 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.295966352882 -4.523709123644 1.774189317220 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.281870071794 -1.172708765944 2.921926666407 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.244397028952 3.820792728997 0.991472632042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.987174470077 4.104168683945 -1.702960392551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.919468465949 0.527633225749 -2.624357248071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.675469192990 3.858785526425 2.458090821986 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 O15 Shell 15 SP 6 bf 39 - 42 3.433829216490 -2.611720212146 -2.189865300030 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 S16 Shell 16 SPD 6 bf 43 - 51 3.903250772593 -0.528362330067 -0.546798012121 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 O17 Shell 17 SP 6 bf 52 - 55 3.339652442577 2.139684107139 -0.848547779659 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.109614424911 5.573870124516 -0.056943123385 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.352634334031 0.244692614557 3.940996690950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623177731 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\Endo_OptFreq_TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825173545E-02 A.U. after 2 cycles NFock= 1 Conv=0.28D-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=6.77D-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=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-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=5.56D-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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01744 0.28020 -0.16933 0.37493 -0.15798 2 1PX 0.00948 0.07615 -0.03872 0.01536 -0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 6 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04002 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 9 3 C 1S 0.09724 0.38047 -0.12674 -0.27198 -0.30997 10 1PX 0.03425 -0.03686 0.04714 -0.15042 -0.04022 11 1PY 0.00677 0.03571 0.01151 -0.08262 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06817 0.38383 -0.10966 -0.27891 0.29207 14 1PX 0.02353 -0.01062 0.04871 -0.16612 -0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00585 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02354 0.30726 -0.15144 0.14487 0.38240 18 1PX 0.01036 0.03228 0.00479 -0.13181 0.03104 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27695 -0.16400 0.36625 0.17675 22 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.03501 0.05693 -0.01691 -0.10552 -0.14018 26 8 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06411 27 9 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 28 10 C 1S 0.09885 0.18263 -0.02664 -0.30868 -0.30687 29 1PX 0.00115 -0.08345 0.03498 0.07196 0.09603 30 1PY 0.01571 0.03645 0.01517 -0.05435 0.02753 31 1PZ -0.04585 -0.04854 0.01270 0.04140 0.04128 32 11 C 1S 0.04406 0.20569 -0.00360 -0.33847 0.31397 33 1PX 0.00053 -0.05323 0.03962 0.04411 -0.08909 34 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03169 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00664 0.09598 -0.04539 0.03481 0.17745 37 13 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07087 38 14 H 1S 0.02620 0.08192 0.01765 -0.15045 0.09582 39 15 O 1S 0.47509 -0.28186 -0.47894 -0.02378 0.05897 40 1PX 0.02955 -0.02664 -0.03268 0.00838 0.00905 41 1PY 0.22481 -0.07527 -0.09054 0.00981 0.01409 42 1PZ 0.14907 -0.05981 -0.10117 -0.01354 -0.00149 43 16 S 1S 0.62511 -0.05901 0.05843 0.03922 -0.00587 44 1PX -0.12197 -0.02339 -0.01400 0.03445 0.01738 45 1PY 0.01078 0.16720 0.42122 0.08143 -0.00053 46 1PZ -0.18348 0.09978 0.09835 -0.05423 -0.04740 47 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 48 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 49 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 50 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 51 1D-2 -0.00389 -0.01389 -0.03385 -0.00481 -0.00161 52 17 O 1S 0.39510 0.16914 0.59369 0.15449 0.03065 53 1PX 0.02486 -0.01492 0.04288 0.05875 -0.02199 54 1PY -0.23576 -0.03170 -0.17858 -0.06510 0.01467 55 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00264 56 18 H 1S 0.01078 0.06885 -0.00173 -0.11759 0.14625 57 19 H 1S 0.04545 0.07305 0.00803 -0.13946 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30189 0.27569 0.10344 -0.14674 0.19183 2 1PX 0.08464 -0.16802 -0.14115 0.00149 -0.04886 3 1PY -0.14293 0.05062 0.14544 0.10891 -0.12683 4 1PZ 0.09581 -0.12550 -0.13064 -0.02701 0.00519 5 2 C 1S 0.28024 -0.19862 -0.29884 0.04900 -0.12705 6 1PX -0.16266 -0.12119 -0.01988 0.15538 -0.18488 7 1PY -0.05310 -0.07509 0.18804 0.06584 -0.06200 8 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13618 -0.18339 0.20361 0.16175 -0.13088 10 1PX -0.14826 0.22227 -0.01402 -0.04674 0.09432 11 1PY 0.01979 -0.00032 0.30597 -0.10000 0.13131 12 1PZ -0.08518 0.12751 -0.08085 0.02867 0.05403 13 4 C 1S 0.10887 -0.19991 0.21730 -0.14605 0.16045 14 1PX 0.13705 0.17437 0.10163 0.08221 -0.11980 15 1PY 0.14117 0.14447 -0.25720 -0.06328 0.03447 16 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08917 17 5 C 1S -0.30083 -0.17142 -0.28633 -0.07349 0.10648 18 1PX 0.13935 -0.14440 0.05282 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07632 0.08888 20 1PZ 0.07017 -0.08816 0.08590 -0.08115 0.10134 21 6 C 1S -0.26364 0.30221 0.10913 0.16770 -0.18833 22 1PX -0.03378 -0.11956 -0.06544 -0.05363 0.07108 23 1PY -0.20568 -0.15399 -0.22695 0.06319 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S -0.14841 0.15593 -0.17932 -0.06040 0.15028 26 8 H 1S 0.15053 0.18170 0.05571 -0.11079 0.16354 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02460 -0.06669 28 10 C 1S -0.33200 0.31791 -0.16510 -0.09025 0.23977 29 1PX 0.02961 0.09549 -0.07813 -0.16668 0.10616 30 1PY 0.00327 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13811 32 11 C 1S 0.36730 0.27446 -0.15001 0.12077 -0.20912 33 1PX -0.01727 0.09133 -0.02569 0.14434 -0.10422 34 1PY -0.00272 0.05760 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05002 0.04925 0.02347 -0.07160 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 38 14 H 1S 0.15464 0.19283 -0.06937 0.12476 -0.16430 39 15 O 1S 0.06569 -0.01846 -0.00128 0.40032 0.31364 40 1PX 0.00669 -0.00849 -0.00029 -0.03160 -0.03584 41 1PY 0.00565 -0.00715 0.00759 -0.14191 -0.15212 42 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 43 16 S 1S -0.04023 0.03297 -0.00695 -0.41635 -0.31013 44 1PX 0.01674 -0.03054 -0.00519 -0.01563 -0.02092 45 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 46 1PZ -0.05380 0.07897 -0.02597 -0.08777 -0.00340 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 49 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 50 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 51 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 52 17 O 1S 0.05732 -0.05198 -0.03152 0.41804 0.29725 53 1PX -0.03522 -0.04909 0.00430 -0.07435 -0.01833 54 1PY 0.03716 0.03396 -0.03245 0.25308 0.15718 55 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04156 56 18 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13452 57 19 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18002 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18476 0.01429 -0.02108 2 1PX 0.25917 0.12189 -0.10275 -0.04042 -0.13823 3 1PY 0.22778 -0.24829 -0.12713 -0.01216 -0.11629 4 1PZ 0.11134 0.14844 -0.04243 0.07614 -0.02685 5 2 C 1S -0.00620 0.07845 -0.18115 -0.00658 -0.00803 6 1PX -0.11176 -0.19916 -0.05140 -0.07877 0.04877 7 1PY 0.22486 -0.20048 0.18749 0.05287 -0.05405 8 1PZ -0.12768 -0.07264 -0.10220 0.08094 0.08924 9 3 C 1S -0.10236 -0.02697 0.20188 0.05863 0.02353 10 1PX -0.15140 0.08170 0.16005 -0.10873 -0.12603 11 1PY 0.05269 0.27298 -0.03030 0.07568 0.08707 12 1PZ -0.09880 -0.01192 0.05992 0.20843 -0.02676 13 4 C 1S -0.09190 -0.02705 -0.21227 -0.01083 0.06878 14 1PX -0.11645 0.17190 -0.10945 -0.11267 -0.09375 15 1PY -0.15451 -0.16601 -0.14002 0.01968 -0.13597 16 1PZ -0.02313 0.17010 -0.05928 0.21459 0.02852 17 5 C 1S -0.00557 0.08366 0.17286 0.01085 0.01848 18 1PX -0.00724 -0.23843 -0.00777 -0.08596 0.04001 19 1PY -0.27423 0.02786 0.20118 0.05547 0.01574 20 1PZ 0.07677 -0.16295 -0.07575 0.05895 0.05472 21 6 C 1S -0.03859 -0.03063 -0.19098 -0.01700 -0.01867 22 1PX 0.30360 0.01606 0.14046 -0.04011 -0.10129 23 1PY 0.00763 0.30611 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0.03072 -0.00735 0.01927 -0.00647 0.07336 44 1PX 0.00190 -0.06359 -0.04072 0.39721 0.22150 45 1PY -0.03499 0.00451 -0.02761 0.18221 -0.30996 46 1PZ 0.08731 0.08972 -0.00889 -0.21495 -0.00505 47 1D 0 0.00267 -0.00281 0.00171 0.01161 0.01557 48 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 49 1D-1 0.01246 0.01548 0.00857 -0.01636 0.06067 50 1D+2 0.00075 0.00395 0.00908 -0.03260 -0.01039 51 1D-2 0.00188 -0.00698 0.00374 0.00077 0.02735 52 17 O 1S 0.01548 -0.02771 0.00329 -0.09497 0.27028 53 1PX -0.02268 -0.07671 -0.04005 0.45799 0.05677 54 1PY 0.06263 -0.00537 0.04541 -0.12522 0.48179 55 1PZ 0.09597 0.13692 0.01596 -0.15936 -0.00978 56 18 H 1S 0.07235 -0.22059 0.18060 0.03611 -0.04288 57 19 H 1S 0.18854 0.14151 -0.11889 0.11850 0.02532 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03194 0.05397 -0.04949 0.00716 2 1PX -0.17870 0.23995 0.09807 0.12997 -0.09951 3 1PY -0.04143 0.11256 0.13240 0.02550 0.33998 4 1PZ -0.10193 0.12754 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-0.02533 44 1PX 0.04413 0.00839 0.24944 0.12814 -0.11597 45 1PY 0.07935 -0.05550 -0.06345 -0.05517 -0.05339 46 1PZ 0.34094 -0.00658 0.24282 0.13856 -0.02364 47 1D 0 -0.04884 0.00614 -0.04651 -0.01241 0.00823 48 1D+1 -0.01743 0.00050 -0.03382 -0.02081 0.01473 49 1D-1 0.01012 0.00270 0.02946 0.00885 0.02580 50 1D+2 -0.04062 0.00252 -0.05452 -0.01554 0.00855 51 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 52 17 O 1S -0.08593 0.05092 0.05635 0.05409 0.03582 53 1PX 0.12500 -0.02935 0.23422 0.11552 -0.12702 54 1PY -0.12770 0.06866 0.09117 0.10287 0.05871 55 1PZ 0.40024 -0.05092 0.28493 0.05762 0.02349 56 18 H 1S 0.01229 -0.01759 -0.18781 0.29804 -0.17255 57 19 H 1S 0.07339 0.09710 -0.20745 0.17894 0.18923 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 -0.03049 -0.00689 0.01486 0.00818 2 1PX -0.11075 0.28663 -0.07794 -0.02812 -0.05026 3 1PY -0.03924 0.07554 0.01363 0.31419 0.07628 4 1PZ 0.32503 0.08948 0.24444 -0.01784 0.02510 5 2 C 1S 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.058293 2 C -0.243022 3 C 0.191567 4 C -0.141918 5 C -0.079276 6 C -0.209058 7 H 0.173591 8 H 0.142547 9 H 0.161785 10 C -0.529634 11 C -0.101480 12 H 0.143517 13 H 0.153603 14 H 0.151136 15 O -0.621897 16 S 1.191537 17 O -0.645450 18 H 0.147419 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081237 3 C 0.191567 4 C -0.141918 5 C 0.064241 6 C -0.055455 10 C -0.182717 11 C 0.197075 15 O -0.621897 16 S 1.191537 17 O -0.645450 APT charges: 1 1 C 0.092209 2 C -0.377301 3 C 0.421810 4 C -0.389322 5 C 0.002290 6 C -0.388857 7 H 0.226166 8 H 0.172865 9 H 0.181021 10 C -0.820309 11 C 0.035433 12 H 0.161265 13 H 0.194631 14 H 0.133643 15 O -0.584857 16 S 1.084116 17 O -0.518879 18 H 0.187665 19 H 0.186402 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265074 2 C -0.196280 3 C 0.421810 4 C -0.389322 5 C 0.163555 6 C -0.194227 10 C -0.407741 11 C 0.356740 15 O -0.584857 16 S 1.084116 17 O -0.518879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3979 Z= 2.4958 Tot= 2.8933 N-N= 3.410623177731D+02 E-N=-6.107048529273D+02 KE=-3.438850634450D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166869 -0.910243 2 O -1.097432 -1.073354 3 O -1.081536 -0.901451 4 O -1.015897 -1.014808 5 O -0.989763 -1.004418 6 O -0.902933 -0.910538 7 O -0.846323 -0.860952 8 O -0.773032 -0.778208 9 O -0.746394 -0.663241 10 O -0.713354 -0.678524 11 O -0.633003 -0.623532 12 O -0.610604 -0.581179 13 O -0.591270 -0.608798 14 O -0.564092 -0.457034 15 O -0.542228 -0.411862 16 O -0.534580 -0.438540 17 O -0.527144 -0.524046 18 O -0.517155 -0.439421 19 O -0.510290 -0.510883 20 O -0.496221 -0.483940 21 O -0.478661 -0.444146 22 O -0.454124 -0.442670 23 O -0.439603 -0.332755 24 O -0.433487 -0.429644 25 O -0.424429 -0.287681 26 O -0.399857 -0.381531 27 O -0.378275 -0.372100 28 O -0.341875 -0.293114 29 O -0.310617 -0.335640 30 V -0.035469 -0.293177 31 V -0.008137 -0.172471 32 V 0.022674 -0.138762 33 V 0.031839 -0.272284 34 V 0.045122 -0.197319 35 V 0.093211 -0.224259 36 V 0.104190 -0.046689 37 V 0.140925 -0.216699 38 V 0.143112 -0.210921 39 V 0.158660 -0.229718 40 V 0.169284 -0.198195 41 V 0.181687 -0.213877 42 V 0.187312 -0.207649 43 V 0.193704 -0.211951 44 V 0.206814 -0.223419 45 V 0.208168 -0.236795 46 V 0.212829 -0.253339 47 V 0.214349 -0.248318 48 V 0.214705 -0.242264 49 V 0.223194 -0.221077 50 V 0.224977 -0.220829 51 V 0.226759 -0.233532 52 V 0.233131 -0.242236 53 V 0.284566 -0.064574 54 V 0.294004 -0.120917 55 V 0.300045 -0.096023 56 V 0.305195 -0.103163 57 V 0.335973 -0.038826 Total kinetic energy from orbitals=-3.438850634450D+01 Exact polarizability: 132.269 0.512 127.162 18.902 -2.747 59.995 Approx polarizability: 99.479 5.273 124.269 19.025 1.582 50.911 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 --- -333.6668 -1.1950 -0.4515 -0.0150 0.7649 1.0144 Low frequencies --- 1.9603 63.4808 84.1321 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2459312 16.0776400 44.7134434 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 -- -333.6668 63.4808 84.1321 Red. masses -- 7.0657 7.4402 5.2912 Frc consts -- 0.4635 0.0177 0.0221 IR Inten -- 32.7216 1.6160 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 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 16 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 17 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1526 176.7864 224.0215 Red. masses -- 6.5569 8.9264 4.8683 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6438 1.3598 19.2487 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 16 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7041 295.1989 304.7335 Red. masses -- 3.9087 14.1854 9.0952 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1963 60.1755 71.0927 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 -0.07 0.04 0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 -0.02 0.27 0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 -0.08 0.18 0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 0.04 -0.09 0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 -0.12 0.04 0.09 14 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 -0.18 -0.11 0.26 15 8 -0.06 0.01 0.03 0.15 -0.34 0.22 -0.12 -0.06 0.02 16 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 0.31 -0.01 -0.18 17 8 0.08 0.01 -0.03 0.27 0.22 0.48 -0.34 -0.09 0.25 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 0.22 -0.11 -0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 -0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.7952 420.3201 434.7385 Red. masses -- 2.7518 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2807 2.7076 9.3387 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 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 16 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 17 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0578 490.1045 558.0288 Red. masses -- 2.8208 4.8933 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1149 0.6701 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.9046 711.0985 747.8176 Red. masses -- 1.1928 2.2603 1.1284 Frc consts -- 0.3472 0.6734 0.3718 IR Inten -- 23.6164 0.2206 5.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 16 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5984 821.9264 853.9977 Red. masses -- 1.2638 5.8127 2.9230 Frc consts -- 0.4917 2.3136 1.2560 IR Inten -- 41.4985 3.1834 32.6877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 15 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.13 0.02 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.14 -0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 22 23 24 A A A Frequencies -- 894.0709 898.2570 948.7422 Red. masses -- 2.8773 1.9746 1.5131 Frc consts -- 1.3551 0.9387 0.8024 IR Inten -- 59.4986 43.8918 4.0259 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 0.07 0.05 -0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 -0.03 0.04 0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 0.04 -0.06 -0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 0.02 -0.05 0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 -0.02 0.02 0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 -0.03 -0.02 -0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 -0.03 0.02 0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 -0.19 0.19 0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 -0.07 0.05 -0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 -0.05 -0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 0.31 -0.12 -0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 0.26 -0.01 -0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 -0.01 -0.10 -0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 15 8 0.02 0.13 0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 16 16 -0.04 0.04 -0.03 0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.01 -0.21 0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 18 1 0.08 -0.15 -0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 0.20 -0.02 -0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9972 962.0452 985.2739 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9135 2.9372 2.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4642 1054.7894 1106.2003 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2601 6.1893 5.2005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 -0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 0.08 0.00 -0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 -0.01 -0.01 0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 -0.03 -0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 -0.04 0.02 0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 -0.50 0.29 0.47 0.02 0.05 0.00 15 8 0.01 0.04 0.03 0.01 0.04 0.03 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.02 -0.07 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 -0.43 0.23 0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 0.05 0.01 -0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2175 1185.7415 1194.5107 Red. masses -- 1.3588 13.4974 1.0618 Frc consts -- 1.0907 11.1810 0.8926 IR Inten -- 6.2866 185.3778 2.8608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 0.03 -0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 0.06 -0.08 0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 -0.05 -0.03 -0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 0.07 0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.06 -0.07 -0.31 0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 15 8 0.00 0.02 0.01 0.10 0.45 0.35 0.00 0.01 0.01 16 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 17 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 18 1 -0.16 -0.09 -0.07 0.16 -0.01 -0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7801 1307.3467 1322.7595 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4718 20.4072 25.6519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2654 1382.5842 1446.7394 Red. masses -- 1.8926 1.9372 6.5340 Frc consts -- 2.0602 2.1818 8.0577 IR Inten -- 5.7090 10.9861 22.7760 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 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2016 1650.0924 1661.8276 Red. masses -- 8.4134 9.6650 9.8386 Frc consts -- 12.2997 15.5049 16.0086 IR Inten -- 116.1948 76.1806 9.7667 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5398 2708.0609 2717.0912 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0521 4.7360 4.7625 IR Inten -- 37.1753 39.7837 50.7796 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2749 2747.3626 2756.1458 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8482 53.2109 80.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7759 2765.5188 2775.8977 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2807 203.1939 125.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.815782226.022252619.85440 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03328 Z -0.02943 0.03288 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): 1.65753 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.2 (Joules/Mol) 82.82963 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.05 165.68 254.36 322.32 (Kelvin) 349.20 424.72 438.44 501.84 604.75 625.49 644.65 705.15 802.88 1011.32 1023.11 1075.94 1169.15 1182.57 1228.71 1286.37 1292.39 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.57 1679.36 1706.02 1718.63 1831.24 1880.98 1903.15 1955.68 1989.23 2081.53 2266.36 2374.11 2391.00 2497.05 3896.29 3909.28 3948.39 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 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 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720935D-44 -44.142104 -101.640950 Total V=0 0.373566D+17 16.572367 38.159286 Vib (Bot) 0.933588D-58 -58.029845 -133.618655 Vib (Bot) 1 0.325164D+01 0.512103 1.179160 Vib (Bot) 2 0.244625D+01 0.388502 0.894558 Vib (Bot) 3 0.177662D+01 0.249595 0.574713 Vib (Bot) 4 0.113737D+01 0.055902 0.128719 Vib (Bot) 5 0.881468D+00 -0.054794 -0.126167 Vib (Bot) 6 0.806901D+00 -0.093180 -0.214554 Vib (Bot) 7 0.645963D+00 -0.189793 -0.437013 Vib (Bot) 8 0.622403D+00 -0.205928 -0.474167 Vib (Bot) 9 0.529376D+00 -0.276236 -0.636057 Vib (Bot) 10 0.417649D+00 -0.379188 -0.873113 Vib (Bot) 11 0.399304D+00 -0.398696 -0.918032 Vib (Bot) 12 0.383337D+00 -0.416419 -0.958840 Vib (Bot) 13 0.338277D+00 -0.470728 -1.083891 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276347 Vib (V=0) 0.483756D+03 2.684626 6.181581 Vib (V=0) 1 0.378986D+01 0.578623 1.332329 Vib (V=0) 2 0.299683D+01 0.476662 1.097555 Vib (V=0) 3 0.234564D+01 0.370261 0.852558 Vib (V=0) 4 0.174242D+01 0.241153 0.555276 Vib (V=0) 5 0.151340D+01 0.179955 0.414361 Vib (V=0) 6 0.144926D+01 0.161145 0.371051 Vib (V=0) 7 0.131686D+01 0.119541 0.275254 Vib (V=0) 8 0.129836D+01 0.113397 0.261105 Vib (V=0) 9 0.122817D+01 0.089260 0.205529 Vib (V=0) 10 0.115148D+01 0.061258 0.141051 Vib (V=0) 11 0.113988D+01 0.056858 0.130921 Vib (V=0) 12 0.113004D+01 0.053093 0.122251 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 0.902042D+06 5.955227 13.712417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000196 -0.000000071 0.000000050 2 6 -0.000000268 -0.000000306 -0.000000252 3 6 0.000003063 -0.000000251 -0.000000778 4 6 -0.000001755 0.000001089 0.000001271 5 6 0.000000305 -0.000000187 -0.000000246 6 6 -0.000000155 0.000000133 0.000000043 7 1 0.000000803 0.000000897 -0.000001397 8 1 -0.000000031 -0.000000006 0.000000032 9 1 -0.000000070 0.000000080 0.000000111 10 6 0.000000447 0.000000134 -0.000001223 11 6 0.000004743 -0.000002500 -0.000003326 12 1 0.000000072 -0.000000048 -0.000000176 13 1 0.000000013 0.000000015 0.000000026 14 1 -0.000000715 0.000000119 0.000000349 15 8 -0.000000205 0.000000422 0.000001026 16 16 -0.000003857 -0.000002159 0.000003009 17 8 -0.000002572 0.000002951 0.000002583 18 1 -0.000000610 0.000000213 0.000000063 19 1 0.000000597 -0.000000524 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004743 RMS 0.000001429 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 0.000014243 RMS 0.000003087 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 --- -0.03914 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 0.08135 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 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40347 0.41842 0.44152 0.46896 Eigenvalues --- 0.49349 0.60786 0.64172 0.67698 0.70872 Eigenvalues --- 0.89975 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70897 0.30530 -0.29617 -0.25693 0.23903 R18 R20 A27 R7 D17 1 -0.17500 0.14842 -0.13241 0.12589 -0.11690 Angle between quadratic step and forces= 93.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59703 0.00000 0.00000 -0.00002 -0.00002 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 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 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97397 -0.00001 0.00000 0.00016 0.00016 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08150 0.00000 0.00000 0.00002 0.00002 4.08153 R19 2.69451 0.00000 0.00000 -0.00001 -0.00001 2.69451 R20 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 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 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00001 0.00001 2.11244 A12 2.10318 0.00001 0.00000 0.00000 0.00000 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 2.11796 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 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A20 2.14317 0.00000 0.00000 0.00001 0.00001 2.14319 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A23 1.70429 -0.00001 0.00000 -0.00001 -0.00001 1.70428 A24 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A25 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A26 1.74814 0.00001 0.00000 0.00004 0.00004 1.74819 A27 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 A28 2.11819 -0.00001 0.00000 -0.00002 -0.00002 2.11817 A29 1.98696 -0.00001 0.00000 0.00002 0.00002 1.98698 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13794 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D8 -0.00373 0.00000 0.00000 -0.00001 -0.00001 -0.00373 D9 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D10 -3.02144 0.00000 0.00000 -0.00001 -0.00001 -3.02145 D11 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D12 0.12161 0.00000 0.00000 -0.00001 -0.00001 0.12161 D13 -0.02040 0.00000 0.00000 -0.00001 -0.00001 -0.02041 D14 -3.03844 0.00000 0.00000 -0.00001 -0.00001 -3.03844 D15 2.99649 0.00000 0.00000 0.00001 0.00001 2.99649 D16 -0.02155 0.00000 0.00000 0.00001 0.00001 -0.02154 D17 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D18 -2.79856 0.00000 0.00000 -0.00006 -0.00006 -2.79862 D19 -3.06053 0.00000 0.00000 0.00001 0.00001 -3.06052 D20 0.47128 0.00000 0.00000 -0.00008 -0.00008 0.47120 D21 0.03412 0.00000 0.00000 0.00001 0.00001 0.03413 D22 -3.11819 0.00000 0.00000 0.00001 0.00001 -3.11818 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09947 0.00000 0.00000 0.00001 0.00001 -0.09946 D25 -0.37596 0.00000 0.00000 0.00006 0.00006 -0.37590 D26 1.03563 -0.00001 0.00000 -0.00002 -0.00002 1.03562 D27 2.90585 0.00000 0.00000 0.00003 0.00003 2.90588 D28 2.89217 0.00000 0.00000 0.00007 0.00007 2.89224 D29 -1.97942 -0.00001 0.00000 -0.00001 -0.00001 -1.97943 D30 -0.10920 0.00000 0.00000 0.00003 0.00003 -0.10917 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69734 0.00000 0.00000 0.00006 0.00006 -0.69728 D36 -2.87514 0.00000 0.00000 0.00005 0.00005 -2.87509 D37 1.78160 0.00000 0.00000 -0.00005 -0.00005 1.78155 D38 2.34457 0.00000 0.00000 -0.00005 -0.00005 2.34451 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy= 2.443539D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,17) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4518 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.039 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0792 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0336 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6828 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3438 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7949 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4715 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9967 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6488 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2075 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3654 -DE/DX = 0.0 ! ! A26 A(17,11,18) 100.1613 -DE/DX = 0.0 ! ! A27 A(15,16,17) 130.4698 -DE/DX = 0.0 ! ! A28 A(11,17,16) 121.3633 -DE/DX = 0.0 ! ! A29 A(14,17,16) 113.8444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.244 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0884 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4888 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7908 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1758 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1158 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9079 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.968 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1689 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0896 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.686 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2348 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7036 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3456 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3556 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0024 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.955 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.659 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9148 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6992 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5411 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) 59.3375 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4932 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7091 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) -113.4123 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2566 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3382 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1019 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3026 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2573 -DE/DX = 0.0 ! ! D35 D(4,11,17,16) -39.9545 -DE/DX = 0.0 ! ! D36 D(18,11,17,16) -164.7334 -DE/DX = 0.0 ! ! D37 D(15,16,17,11) 102.0782 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 10:40:23 2017.